[{"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AgMoBr6.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.3), 23.3\u00b0(0.32), 28.7\u00b0(0.49), 33.2\u00b0(1.0), 47.7\u00b0(0.68), 59.3\u00b0(0.22), 69.7\u00b0(0.11), 79.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99719", "output": "7.63 7.63 7.63\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nBr 0.759 0.241 0.241\nBr 0.241 0.241 0.759\nBr 0.241 0.759 0.759\nBr 0.241 0.759 0.241\nBr 0.759 0.241 0.759\nBr 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMgIn.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.1), 18.9\u00b0(0.12), 23.4\u00b0(0.2), 27.0\u00b0(0.22), 30.2\u00b0(0.56), 33.2\u00b0(1.0), 36.0\u00b0(0.16), 38.3\u00b0(0.24), 41.0\u00b0(0.29), 47.8\u00b0(0.12), 49.9\u00b0(0.13), 53.7\u00b0(0.19), 57.4\u00b0(0.11), 62.8\u00b0(0.11), 64.7\u00b0(0.18), 66.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18098", "output": "7.61 7.61 4.70\n90 90 120\nSm 0.430 0.430 0.000\nSm 0.000 0.570 0.000\nSm 0.570 0.000 0.000\nMg 0.000 0.242 0.500\nMg 0.242 0.000 0.500\nMg 0.758 0.758 0.500\nIn 0.333 0.667 0.500\nIn 0.000 0.000 0.000\nIn 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Cu4SnO8.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 18.7\u00b0(0.21), 30.9\u00b0(0.11), 31.8\u00b0(0.22), 32.2\u00b0(0.13), 35.9\u00b0(0.55), 36.4\u00b0(0.47), 36.8\u00b0(0.27), 37.9\u00b0(0.63), 44.3\u00b0(0.88), 45.6\u00b0(0.15), 51.0\u00b0(0.06), 58.6\u00b0(0.08), 59.0\u00b0(0.33), 60.3\u00b0(0.26), 64.4\u00b0(0.25), 67.4\u00b0(0.11), 68.3\u00b0(0.07), 76.1\u00b0(0.08), 77.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164768", "output": "6.33 6.33 6.21\n81 54 54\nLi 0.000 -0.000 0.500\nLi 0.500 -0.000 0.500\nLi 0.500 0.500 0.500\nCu 0.000 0.500 0.500\nCu 0.000 -0.000 -0.000\nCu 0.500 -0.000 0.000\nCu 0.000 0.500 0.000\nSn 0.500 0.500 0.000\nO 0.470 0.277 0.807\nO 0.003 0.235 0.703\nO 0.532 0.707 0.703\nO 0.963 0.797 0.834\nO 0.037 0.203 0.166\nO 0.468 0.293 0.297\nO -0.003 0.765 0.297\nO 0.530 0.723 0.193"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuTeSCl.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.53), 17.2\u00b0(0.7), 20.4\u00b0(0.52), 25.4\u00b0(0.46), 26.1\u00b0(0.46), 29.7\u00b0(1.0), 32.0\u00b0(0.4), 32.8\u00b0(0.44), 34.1\u00b0(0.15), 36.9\u00b0(0.15), 40.1\u00b0(0.21), 41.0\u00b0(0.27), 44.0\u00b0(0.2), 45.9\u00b0(0.28), 49.5\u00b0(0.22), 50.4\u00b0(0.21), 51.6\u00b0(0.17), 52.3\u00b0(0.33), 55.2\u00b0(0.2), 59.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147024", "output": "4.80 7.88 11.57\n63 90 90\nCu 0.857 0.810 0.255\nCu 0.143 0.190 0.745\nCu 0.357 0.190 0.245\nCu 0.643 0.810 0.755\nTe 0.488 0.718 0.135\nTe 0.512 0.282 0.865\nTe -0.012 0.282 0.365\nTe 0.012 0.718 0.635\nS 0.687 0.419 0.159\nS 0.313 0.581 0.841\nS 0.187 0.581 0.341\nS 0.813 0.419 0.659\nCl 0.636 0.919 0.386\nCl 0.364 0.081 0.614\nCl 0.136 0.081 0.114\nCl 0.864 0.919 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2MoO4.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.61), 27.1\u00b0(1.0), 28.7\u00b0(0.46), 29.7\u00b0(0.69), 38.6\u00b0(0.51), 42.7\u00b0(0.13), 43.8\u00b0(0.29), 46.9\u00b0(0.13), 49.0\u00b0(0.17), 50.0\u00b0(0.15), 51.6\u00b0(0.16), 52.3\u00b0(0.12), 56.0\u00b0(0.11), 59.5\u00b0(0.08), 60.3\u00b0(0.08), 61.7\u00b0(0.18), 65.7\u00b0(0.12), 68.8\u00b0(0.08), 71.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-174097", "output": "6.21 7.13 7.80\n112 90 115\nRb 0.842 0.685 0.256\nRb 0.158 0.315 0.744\nRb 0.490 0.980 0.760\nRb 0.510 0.020 0.240\nMo 0.172 0.345 0.221\nMo 0.828 0.655 0.779\nO 0.375 0.283 0.076\nO 0.092 0.717 0.924\nO 0.625 0.717 0.924\nO 0.908 0.283 0.076\nO 0.677 0.354 0.626\nO 0.323 0.646 0.374\nO 0.086 0.172 0.350\nO 0.914 0.828 0.650"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAlAu.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.66), 25.6\u00b0(0.34), 30.1\u00b0(0.07), 32.2\u00b0(1.0), 32.7\u00b0(0.27), 36.9\u00b0(0.29), 38.6\u00b0(0.38), 39.7\u00b0(0.44), 41.9\u00b0(0.08), 46.9\u00b0(0.16), 51.4\u00b0(0.23), 52.7\u00b0(0.06), 54.5\u00b0(0.17), 60.6\u00b0(0.06), 63.1\u00b0(0.22), 65.9\u00b0(0.15), 68.6\u00b0(0.15), 70.6\u00b0(0.08), 74.2\u00b0(0.07), 89.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151709", "output": "4.66 7.70 7.80\n90 90 90\nLa 0.250 0.012 0.307\nLa 0.750 0.488 0.807\nLa 0.750 0.988 0.693\nLa 0.250 0.512 0.193\nAl 0.250 0.174 0.917\nAl 0.750 0.326 0.417\nAl 0.750 0.826 0.083\nAl 0.250 0.674 0.583\nAu 0.250 0.304 0.591\nAu 0.750 0.196 0.091\nAu 0.750 0.696 0.409\nAu 0.250 0.804 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgRh2O4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.99), 34.6\u00b0(1.0), 36.2\u00b0(0.41), 42.0\u00b0(0.62), 55.5\u00b0(0.32), 60.9\u00b0(0.54), 76.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9398", "output": "6.08 6.08 6.08\n60 60 60\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nRh 0.500 0.500 0.000\nRh 0.500 0.500 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500\nO 0.740 0.740 0.740\nO 0.260 0.260 0.720\nO 0.260 0.720 0.260\nO 0.720 0.260 0.260\nO 0.740 0.280 0.740\nO 0.280 0.740 0.740\nO 0.260 0.260 0.260\nO 0.740 0.740 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHf2CuSe5.\nThe XRD pattern shows main peaks at: 13.0\u00b0(1.0), 14.1\u00b0(0.25), 21.9\u00b0(0.15), 25.0\u00b0(0.08), 26.8\u00b0(0.09), 29.5\u00b0(0.1), 30.8\u00b0(0.15), 31.3\u00b0(0.4), 32.7\u00b0(0.42), 35.0\u00b0(0.31), 38.1\u00b0(0.28), 40.9\u00b0(0.12), 42.4\u00b0(0.11), 43.3\u00b0(0.2), 46.8\u00b0(0.32), 48.0\u00b0(0.22), 49.9\u00b0(0.15), 56.8\u00b0(0.12), 66.6\u00b0(0.11), 77.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165522", "output": "3.79 7.05 16.25\n90 90 105\nNa 0.968 0.936 0.250\nNa 0.032 0.064 0.750\nHf 0.790 0.580 0.902\nHf 0.210 0.420 0.402\nHf 0.790 0.580 0.598\nHf 0.210 0.420 0.098\nCu 0.678 0.356 0.250\nCu 0.322 0.644 0.750\nSe 0.843 0.687 0.440\nSe 0.157 0.313 0.940\nSe 0.705 0.410 0.750\nSe 0.575 0.151 0.372\nSe 0.843 0.687 0.060\nSe 0.425 0.849 0.872\nSe 0.425 0.849 0.628\nSe 0.575 0.151 0.128\nSe 0.157 0.313 0.560\nSe 0.295 0.590 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Zn3Ga.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.16), 23.0\u00b0(0.16), 24.5\u00b0(0.25), 33.0\u00b0(0.32), 33.8\u00b0(1.0), 38.9\u00b0(0.31), 40.4\u00b0(0.95), 47.7\u00b0(0.22), 48.8\u00b0(0.12), 53.6\u00b0(0.18), 57.2\u00b0(0.21), 65.3\u00b0(0.14), 72.4\u00b0(0.1), 73.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107577", "output": "5.75 5.75 7.28\n50 50 45\nCa 0.458 0.458 0.792\nCa 0.542 0.542 0.206\nZn 0.163 0.163 0.384\nZn 0.165 0.165 0.787\nZn 0.835 0.835 0.221\nGa 0.836 0.836 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeSi.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.25), 27.7\u00b0(0.68), 37.6\u00b0(1.0), 49.1\u00b0(0.27), 51.1\u00b0(0.08), 55.8\u00b0(0.18), 57.3\u00b0(0.1), 59.1\u00b0(0.19), 63.4\u00b0(0.21), 73.5\u00b0(0.16), 78.7\u00b0(0.08), 80.3\u00b0(0.08), 84.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16775", "output": "3.71 3.71 7.15\n90 90 120\nHf 0.000 0.000 0.000\nHf 0.000 0.000 0.500\nBe 0.333 0.667 0.750\nBe 0.667 0.333 0.250\nSi 0.333 0.667 0.250\nSi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlRh.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.47), 42.6\u00b0(1.0), 52.8\u00b0(0.13), 61.8\u00b0(0.16), 70.0\u00b0(0.15), 77.9\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14676", "output": "3.00 3.00 3.00\n90 90 90\nAl 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeAs.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.11), 23.0\u00b0(0.11), 26.8\u00b0(0.22), 28.3\u00b0(0.39), 28.8\u00b0(1.0), 29.3\u00b0(0.16), 31.4\u00b0(0.23), 32.6\u00b0(0.23), 36.9\u00b0(0.09), 38.3\u00b0(0.09), 43.2\u00b0(0.2), 43.6\u00b0(0.26), 45.5\u00b0(0.12), 47.1\u00b0(0.35), 48.0\u00b0(0.23), 49.9\u00b0(0.12), 50.8\u00b0(0.14), 51.1\u00b0(0.11), 53.2\u00b0(0.14), 55.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151783", "output": "8.15 8.15 9.65\n79 79 27\nGe 0.255 0.255 0.786\nGe 0.745 0.745 0.214\nGe 0.373 0.373 0.924\nGe 0.627 0.627 0.076\nGe 0.932 0.932 0.589\nGe 0.068 0.068 0.411\nAs 0.653 0.653 0.812\nAs 0.347 0.347 0.188\nAs 0.968 0.968 0.833\nAs 0.032 0.032 0.167\nAs 0.340 0.340 0.540\nAs 0.660 0.660 0.460"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2RuAu.\nThe XRD pattern shows main peaks at: 35.7\u00b0(1.0), 51.4\u00b0(0.18), 64.1\u00b0(0.33), 75.6\u00b0(0.11), 86.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37294", "output": "5.03 5.03 5.03\n60 60 60\nSm 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nRu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CSN.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.38), 30.1\u00b0(1.0), 31.1\u00b0(0.2), 34.0\u00b0(0.18), 43.1\u00b0(0.3), 43.9\u00b0(0.27), 46.1\u00b0(0.07), 54.2\u00b0(0.12), 57.3\u00b0(0.06), 62.7\u00b0(0.08), 64.9\u00b0(0.06), 71.1\u00b0(0.12), 73.2\u00b0(0.13), 79.6\u00b0(0.08), 81.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117914", "output": "2.97 2.97 5.75\n90 90 90\nC 0.000 0.000 0.014\nS 0.000 0.000 0.727\nN 0.000 0.000 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeCN2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.36), 21.2\u00b0(0.6), 22.2\u00b0(0.24), 26.1\u00b0(0.71), 27.0\u00b0(1.0), 32.6\u00b0(0.68), 35.6\u00b0(0.79), 36.6\u00b0(0.18), 38.4\u00b0(0.36), 41.4\u00b0(0.33), 46.0\u00b0(0.57), 47.8\u00b0(0.09), 49.7\u00b0(0.3), 53.0\u00b0(0.1), 55.5\u00b0(0.28), 58.9\u00b0(0.2), 59.6\u00b0(0.18), 63.3\u00b0(0.17), 65.2\u00b0(0.11), 83.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147370", "output": "5.88 8.00 4.91\n90 90 90\nGe 0.640 0.375 0.040\nGe 0.360 0.625 0.540\nGe 0.860 0.875 0.540\nGe 0.140 0.125 0.040\nC 0.639 0.789 0.066\nC 0.361 0.211 0.566\nC 0.861 0.289 0.566\nC 0.139 0.711 0.066\nN 0.805 0.254 0.335\nN 0.195 0.746 0.835\nN 0.695 0.754 0.835\nN 0.305 0.246 0.335\nN 0.583 0.814 0.309\nN 0.417 0.186 0.809\nN 0.917 0.314 0.809\nN 0.083 0.686 0.309"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTi3.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.16), 29.7\u00b0(0.06), 34.4\u00b0(0.26), 38.0\u00b0(0.27), 39.4\u00b0(1.0), 52.2\u00b0(0.15), 61.6\u00b0(0.17), 69.6\u00b0(0.17), 74.7\u00b0(0.19), 75.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189796", "output": "6.02 6.02 4.73\n90 90 120\nZr 0.333 0.667 0.750\nZr 0.667 0.333 0.250\nTi 0.160 0.320 0.250\nTi 0.680 0.840 0.250\nTi 0.160 0.840 0.250\nTi 0.840 0.680 0.750\nTi 0.320 0.160 0.750\nTi 0.840 0.160 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2GaC.\nThe XRD pattern shows main peaks at: 35.2\u00b0(0.2), 41.3\u00b0(1.0), 63.2\u00b0(0.19), 78.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189322", "output": "2.94 2.94 12.79\n90 90 120\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500\nGa 0.667 0.333 0.250\nGa 0.333 0.667 0.750\nV 0.667 0.333 0.914\nV 0.667 0.333 0.586\nV 0.333 0.667 0.414\nV 0.333 0.667 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y6PtI10.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.18), 11.5\u00b0(0.07), 12.4\u00b0(0.06), 25.2\u00b0(0.39), 28.8\u00b0(0.62), 29.4\u00b0(1.0), 41.3\u00b0(0.42), 42.0\u00b0(0.67), 49.4\u00b0(0.09), 51.2\u00b0(0.1), 51.8\u00b0(0.14), 59.7\u00b0(0.06), 60.8\u00b0(0.06), 67.5\u00b0(0.07), 68.3\u00b0(0.09), 69.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159020", "output": "11.34 9.60 7.62\n74 70 53\nY 0.089 0.204 0.026\nY 0.169 0.961 0.642\nY 0.831 0.039 0.358\nY 0.247 0.715 0.115\nY 0.753 0.285 0.885\nY 0.911 0.796 0.974\nPt 0.000 0.000 0.000\nI 0.360 0.910 0.209\nI 0.723 0.813 0.368\nI 0.532 0.378 0.271\nI 0.094 0.718 0.549\nI 0.906 0.282 0.451\nI 0.186 0.442 0.088\nI 0.814 0.558 0.912\nI 0.277 0.187 0.632\nI 0.468 0.622 0.729\nI 0.640 0.090 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePdBr.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.31), 32.5\u00b0(0.2), 36.1\u00b0(1.0), 45.4\u00b0(0.2), 58.3\u00b0(0.24), 67.2\u00b0(0.2), 70.3\u00b0(0.14), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66766", "output": "3.18 3.18 5.80\n90 90 120\nBe 0.000 0.000 0.007\nPd 0.333 0.667 0.738\nBr 0.667 0.333 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3AsN.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.18), 32.7\u00b0(1.0), 38.0\u00b0(0.64), 47.0\u00b0(0.07), 54.8\u00b0(0.42), 65.3\u00b0(0.39), 68.6\u00b0(0.13), 81.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8121", "output": "4.74 4.74 4.74\n90 90 90\nCa 0.500 0.500 0.000\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nAs 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoAuO4.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.25), 20.7\u00b0(1.0), 21.8\u00b0(0.19), 29.7\u00b0(0.09), 32.5\u00b0(0.07), 35.0\u00b0(0.51), 36.4\u00b0(0.11), 37.1\u00b0(0.22), 42.1\u00b0(0.09), 44.6\u00b0(0.53), 46.4\u00b0(0.07), 48.0\u00b0(0.06), 49.7\u00b0(0.14), 61.1\u00b0(0.14), 61.6\u00b0(0.23), 65.2\u00b0(0.15), 65.7\u00b0(0.08), 68.5\u00b0(0.09), 72.7\u00b0(0.06), 79.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139754", "output": "4.63 3.01 5.27\n90 112 90\nCo 0.500 0.000 0.500\nAu 0.500 0.500 -0.000\nO 0.272 0.000 0.732\nO 0.282 0.500 0.280\nO 0.718 0.500 0.720\nO 0.728 0.000 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSmAlO4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.59), 25.3\u00b0(0.85), 29.6\u00b0(0.21), 33.0\u00b0(1.0), 34.5\u00b0(0.69), 37.6\u00b0(0.31), 44.9\u00b0(0.31), 46.1\u00b0(0.47), 49.5\u00b0(0.37), 57.9\u00b0(0.19), 60.8\u00b0(0.37), 69.2\u00b0(0.17), 72.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172818", "output": "3.68 3.68 6.57\n73 73 90\nCa 0.357 0.357 0.286\nSm 0.642 0.642 0.716\nAl 0.992 0.992 0.016\nO 0.168 0.168 0.664\nO 0.833 0.833 0.334\nO 0.504 0.004 0.992\nO 0.004 0.504 0.992"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2RuPt.\nThe XRD pattern shows main peaks at: 37.4\u00b0(1.0), 53.9\u00b0(0.18), 67.4\u00b0(0.34), 79.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109039", "output": "4.81 4.81 4.81\n60 60 60\nEr 0.250 0.250 0.250\nEr 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHf4N4Cl4.\nThe XRD pattern shows main peaks at: 8.9\u00b0(1.0), 29.0\u00b0(0.2), 32.1\u00b0(0.33), 35.5\u00b0(0.19), 36.2\u00b0(0.1), 41.8\u00b0(0.19), 50.5\u00b0(0.1), 60.9\u00b0(0.05), 63.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142407", "output": "3.64 6.25 10.16\n77 90 90\nNa 0.000 0.000 0.000\nHf 0.500 0.707 0.375\nHf 0.000 0.211 0.379\nHf 0.500 0.293 0.625\nHf 0.000 0.789 0.621\nN 0.500 0.639 0.590\nN 0.000 0.133 0.593\nN 0.500 0.361 0.410\nN 0.000 0.867 0.407\nCl 0.000 0.394 0.818\nCl 0.500 0.889 0.825\nCl 0.000 0.606 0.182\nCl 0.500 0.111 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlAg.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.65), 27.0\u00b0(0.16), 38.6\u00b0(1.0), 45.6\u00b0(0.36), 55.8\u00b0(0.15), 61.3\u00b0(0.15), 63.0\u00b0(0.06), 69.9\u00b0(0.33), 74.8\u00b0(0.12), 82.8\u00b0(0.11), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179890", "output": "4.66 4.66 4.66\n60 60 60\nSc 0.750 0.750 0.750\nTl 0.250 0.250 0.250\nAg 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2UTe4.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 35.3\u00b0(0.74), 42.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13324", "output": "8.23 8.23 8.23\n109 109 109\nPr 0.250 0.622 0.372\nPr 0.750 0.878 0.128\nPr 0.628 0.378 0.250\nPr 0.872 0.122 0.750\nU 0.125 0.750 0.875\nU 0.375 0.250 0.625\nTe 0.154 0.149 0.153\nTe 0.346 0.499 0.994\nTe 0.494 0.999 0.846\nTe 0.653 0.649 0.654\nTe 0.495 0.001 0.347\nTe 0.006 0.851 0.505\nTe 0.847 0.501 0.995\nTe 0.005 0.351 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsI.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.15), 25.1\u00b0(0.88), 30.2\u00b0(0.98), 33.1\u00b0(0.09), 39.6\u00b0(1.0), 43.2\u00b0(0.38), 50.6\u00b0(0.5), 51.5\u00b0(0.11), 60.9\u00b0(0.28), 62.7\u00b0(0.13), 68.6\u00b0(0.19), 69.4\u00b0(0.19), 71.1\u00b0(0.18), 76.8\u00b0(0.28), 85.4\u00b0(0.11), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118878", "output": "4.19 4.19 3.55\n90 90 90\nAs 0.000 0.000 0.000\nI 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 34.4\u00b0(0.5), 49.5\u00b0(0.35), 58.8\u00b0(0.4), 61.7\u00b0(0.11), 72.6\u00b0(0.05), 80.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173441", "output": "3.68 3.69 6.38\n106 90 119\nPr 0.250 0.500 0.750\nPr 0.750 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sn.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.2), 20.4\u00b0(0.12), 29.0\u00b0(1.0), 34.2\u00b0(0.14), 41.5\u00b0(0.19), 45.4\u00b0(0.07), 46.7\u00b0(0.06), 51.4\u00b0(0.35), 54.8\u00b0(0.06), 60.1\u00b0(0.11), 63.2\u00b0(0.06), 68.1\u00b0(0.14), 83.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39287", "output": "6.15 6.15 6.15\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsSe2Br12.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.36), 15.1\u00b0(0.11), 15.9\u00b0(1.0), 22.2\u00b0(0.25), 27.7\u00b0(0.28), 30.8\u00b0(0.68), 31.3\u00b0(0.58), 32.1\u00b0(0.12), 32.6\u00b0(0.08), 38.7\u00b0(0.12), 39.1\u00b0(0.3), 40.0\u00b0(0.2), 40.5\u00b0(0.15), 42.1\u00b0(0.13), 49.0\u00b0(0.62), 50.1\u00b0(0.11), 51.7\u00b0(0.22), 57.2\u00b0(0.14), 58.8\u00b0(0.09), 59.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153091", "output": "9.01 9.01 6.44\n70 70 76\nOs 0.000 0.000 0.000\nSe 0.714 0.714 0.282\nSe 0.286 0.286 0.718\nBr 0.046 0.731 0.267\nBr 0.269 0.954 0.733\nBr 0.954 0.269 0.733\nBr 0.731 0.046 0.267\nBr 0.789 0.457 0.207\nBr 0.543 0.211 0.793\nBr 0.211 0.543 0.793\nBr 0.457 0.789 0.207\nBr 0.879 0.879 0.806\nBr 0.121 0.121 0.194\nBr 0.363 0.363 0.304\nBr 0.637 0.637 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbNdV2O8.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.13), 16.9\u00b0(0.32), 20.4\u00b0(0.2), 28.7\u00b0(1.0), 29.4\u00b0(0.96), 37.7\u00b0(0.1), 41.6\u00b0(0.5), 47.1\u00b0(0.05), 50.4\u00b0(0.06), 51.7\u00b0(0.32), 52.2\u00b0(0.18), 56.5\u00b0(0.18), 61.0\u00b0(0.16), 68.8\u00b0(0.16), 72.9\u00b0(0.08), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173737", "output": "6.07 6.07 7.71\n90 90 120\nK 0.667 0.333 0.315\nK 0.333 0.667 0.685\nRb -0.000 0.000 -0.000\nNd -0.000 0.000 0.500\nV 0.667 0.333 0.766\nV 0.333 0.667 0.234\nO 0.667 0.333 0.983\nO 0.333 0.667 0.017\nO 0.822 0.645 0.684\nO 0.178 0.355 0.316\nO 0.822 0.178 0.684\nO 0.178 0.822 0.316\nO 0.355 0.178 0.684\nO 0.645 0.822 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2AgO4.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.76), 23.5\u00b0(0.49), 25.3\u00b0(0.43), 27.4\u00b0(0.34), 28.6\u00b0(0.32), 29.4\u00b0(0.3), 33.1\u00b0(0.96), 34.0\u00b0(0.53), 35.4\u00b0(1.0), 36.4\u00b0(0.71), 37.3\u00b0(0.76), 41.0\u00b0(0.36), 48.0\u00b0(0.22), 51.9\u00b0(0.39), 56.6\u00b0(0.31), 58.8\u00b0(0.16), 59.2\u00b0(0.26), 61.0\u00b0(0.23), 61.5\u00b0(0.21), 68.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172770", "output": "3.81 4.44 5.29\n94 87 95\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nAg 0.000 0.000 0.000\nO 0.719 0.252 0.268\nO 0.212 0.767 0.271\nO 0.281 0.748 0.732\nO 0.788 0.233 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbO2F.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 23.4\u00b0(0.49), 31.8\u00b0(0.12), 32.2\u00b0(0.25), 33.4\u00b0(0.18), 38.1\u00b0(0.07), 40.6\u00b0(0.06), 46.2\u00b0(0.18), 48.0\u00b0(0.09), 51.6\u00b0(0.21), 52.8\u00b0(0.11), 53.3\u00b0(0.08), 54.5\u00b0(0.07), 56.2\u00b0(0.06), 58.7\u00b0(0.07), 67.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52493", "output": "5.37 5.63 5.37\n119 61 119\nNb 0.683 0.140 0.745\nNb 0.245 0.640 0.183\nO 0.049 0.415 0.887\nO 0.465 0.400 0.061\nO 0.387 0.915 0.549\nO 0.561 0.900 0.965\nF 0.881 0.409 0.470\nF 0.970 0.909 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgIn.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.07), 23.7\u00b0(0.63), 26.6\u00b0(0.28), 31.6\u00b0(0.09), 33.8\u00b0(0.55), 36.0\u00b0(1.0), 38.0\u00b0(0.19), 43.5\u00b0(0.22), 47.0\u00b0(0.12), 48.6\u00b0(0.17), 54.8\u00b0(0.13), 56.2\u00b0(0.08), 59.2\u00b0(0.09), 60.5\u00b0(0.09), 61.9\u00b0(0.25), 66.0\u00b0(0.15), 69.9\u00b0(0.11), 73.8\u00b0(0.06), 76.2\u00b0(0.08), 81.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102958", "output": "3.35 5.31 5.29\n90 90 90\nMg 0.500 0.750 0.197\nMg 0.500 0.250 0.803\nIn 0.000 0.750 0.700\nIn 0.000 0.250 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnAs.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.09), 30.7\u00b0(1.0), 44.0\u00b0(0.77), 54.6\u00b0(0.27), 64.0\u00b0(0.13), 72.6\u00b0(0.33), 80.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20610", "output": "4.12 4.12 4.12\n60 60 60\nSn 0.500 0.500 0.500\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCuO2.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.32), 35.3\u00b0(0.14), 36.4\u00b0(1.0), 40.7\u00b0(0.34), 54.9\u00b0(0.33), 62.6\u00b0(0.24), 64.1\u00b0(0.21), 71.2\u00b0(0.16), 74.7\u00b0(0.1), 77.4\u00b0(0.06), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36856", "output": "2.97 2.97 6.12\n104 90 120\nV 0.500 0.000 0.000\nCu 0.000 0.000 0.500\nO 0.106 0.211 0.817\nO 0.894 0.789 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAlH3.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.35), 27.3\u00b0(1.0), 33.6\u00b0(0.1), 39.0\u00b0(0.2), 43.8\u00b0(0.17), 48.2\u00b0(0.39), 56.3\u00b0(0.14), 60.1\u00b0(0.07), 63.7\u00b0(0.17), 77.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92520", "output": "4.62 4.62 4.62\n90 90 90\nSr 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.000 0.500 0.500\nH 0.500 0.500 0.000\nH 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbCl3.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.4), 22.3\u00b0(1.0), 31.8\u00b0(0.48), 35.6\u00b0(0.22), 39.2\u00b0(0.45), 45.5\u00b0(0.36), 48.5\u00b0(0.11), 51.3\u00b0(0.22), 56.6\u00b0(0.12), 59.1\u00b0(0.05), 61.6\u00b0(0.26), 66.4\u00b0(0.05), 68.7\u00b0(0.07), 71.0\u00b0(0.12), 75.4\u00b0(0.16), 79.8\u00b0(0.06), 84.2\u00b0(0.12), 88.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115916", "output": "5.64 5.64 5.64\n90 90 90\nRb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nCl 0.000 0.500 0.500\nCl 0.500 0.000 0.500\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBePb2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.51), 27.2\u00b0(0.58), 35.0\u00b0(1.0), 38.9\u00b0(0.39), 43.8\u00b0(0.13), 44.9\u00b0(0.32), 52.4\u00b0(0.21), 56.2\u00b0(0.13), 60.0\u00b0(0.22), 60.8\u00b0(0.13), 63.5\u00b0(0.12), 67.9\u00b0(0.32), 73.9\u00b0(0.11), 74.8\u00b0(0.12), 80.4\u00b0(0.13), 81.3\u00b0(0.06), 87.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74359", "output": "4.63 4.63 4.13\n90 90 90\nSc 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nPb 0.500 0.000 0.000\nPb 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiBiO2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.77), 28.8\u00b0(0.44), 29.5\u00b0(0.32), 32.5\u00b0(1.0), 41.2\u00b0(0.39), 41.7\u00b0(0.43), 44.0\u00b0(0.23), 44.9\u00b0(0.09), 51.5\u00b0(0.29), 54.3\u00b0(0.22), 59.7\u00b0(0.13), 61.8\u00b0(0.09), 62.6\u00b0(0.14), 68.0\u00b0(0.13), 69.1\u00b0(0.09), 69.6\u00b0(0.25), 75.5\u00b0(0.15), 76.5\u00b0(0.09), 77.7\u00b0(0.08), 84.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136053", "output": "3.10 3.10 6.05\n90 90 90\nSi 0.500 0.500 0.559\nBi 0.000 0.000 0.112\nO 0.000 0.000 0.514\nO 0.500 0.500 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Ga9Pt2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.18), 17.6\u00b0(0.13), 22.4\u00b0(0.1), 22.8\u00b0(0.15), 28.6\u00b0(0.13), 34.1\u00b0(0.11), 34.5\u00b0(0.11), 35.4\u00b0(1.0), 37.2\u00b0(0.13), 38.5\u00b0(0.12), 42.6\u00b0(0.16), 43.0\u00b0(0.27), 44.2\u00b0(0.16), 45.4\u00b0(0.17), 46.4\u00b0(0.17), 47.5\u00b0(0.11), 57.0\u00b0(0.05), 63.4\u00b0(0.12), 73.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143104", "output": "8.23 8.23 8.23\n150 104 83\nY 0.000 0.000 0.000\nY 0.325 0.325 0.000\nY 0.675 0.675 -0.000\nGa 0.500 0.000 0.500\nGa 0.955 0.331 0.624\nGa 0.045 0.669 0.376\nGa 0.707 0.331 0.376\nGa 0.293 0.669 0.624\nGa 0.851 0.130 0.721\nGa 0.149 0.870 0.279\nGa 0.409 0.130 0.279\nGa 0.591 0.870 0.721\nPt 0.271 0.500 0.771\nPt 0.729 0.500 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiH4.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.11), 28.2\u00b0(0.07), 34.2\u00b0(1.0), 38.7\u00b0(0.16), 40.2\u00b0(0.26), 57.1\u00b0(0.21), 58.2\u00b0(0.11), 67.2\u00b0(0.12), 69.3\u00b0(0.23), 72.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93823", "output": "3.17 3.17 4.65\n90 90 90\nMg 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nH 0.500 0.000 0.237\nH 0.000 0.500 0.237\nH 0.500 0.000 0.763\nH 0.000 0.500 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPt3O4.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.15), 30.8\u00b0(0.09), 34.6\u00b0(1.0), 38.0\u00b0(0.38), 54.8\u00b0(0.2), 57.3\u00b0(0.23), 59.6\u00b0(0.19), 64.2\u00b0(0.14), 75.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148193", "output": "5.80 5.80 5.80\n90 90 90\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nPt 0.250 0.000 0.500\nPt 0.750 0.000 0.500\nPt 0.500 0.250 0.000\nPt 0.500 0.750 0.000\nPt 0.000 0.500 0.250\nPt 0.000 0.500 0.750\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750\nO 0.750 0.750 0.250\nO 0.750 0.250 0.750\nO 0.250 0.250 0.750\nO 0.250 0.750 0.250\nO 0.250 0.750 0.750\nO 0.750 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTeO.\nThe XRD pattern shows main peaks at: 18.0\u00b0(1.0), 24.8\u00b0(0.81), 28.0\u00b0(0.65), 30.8\u00b0(0.43), 33.5\u00b0(0.44), 36.4\u00b0(0.27), 37.8\u00b0(0.51), 42.1\u00b0(0.43), 44.7\u00b0(0.14), 46.6\u00b0(0.29), 50.9\u00b0(0.12), 53.4\u00b0(0.18), 57.9\u00b0(0.07), 59.1\u00b0(0.15), 61.2\u00b0(0.08), 62.3\u00b0(0.14), 64.0\u00b0(0.16), 67.1\u00b0(0.12), 69.3\u00b0(0.08), 70.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135341", "output": "3.59 6.08 3.18\n90 90 54\nLi -0.063 -0.093 0.000\nTe -0.065 0.410 0.000\nO 0.343 0.002 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTlCl.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 25.2\u00b0(0.38), 31.7\u00b0(0.59), 32.9\u00b0(0.63), 38.2\u00b0(0.18), 41.9\u00b0(0.63), 46.3\u00b0(0.21), 51.3\u00b0(0.16), 51.8\u00b0(0.06), 55.6\u00b0(0.12), 58.0\u00b0(0.23), 58.8\u00b0(0.11), 62.8\u00b0(0.19), 65.0\u00b0(0.17), 66.2\u00b0(0.05), 74.8\u00b0(0.11), 75.9\u00b0(0.11), 77.9\u00b0(0.09), 82.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114790", "output": "5.44 5.44 3.53\n90 90 120\nNa 0.333 0.667 0.000\nTl 0.667 0.333 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbInBr.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.07), 19.0\u00b0(0.05), 22.7\u00b0(1.0), 28.6\u00b0(0.25), 29.7\u00b0(0.07), 32.2\u00b0(0.4), 36.8\u00b0(0.51), 43.6\u00b0(0.28), 45.1\u00b0(0.06), 46.3\u00b0(0.15), 52.1\u00b0(0.23), 55.3\u00b0(0.15), 60.5\u00b0(0.23), 67.5\u00b0(0.05), 74.9\u00b0(0.06), 76.8\u00b0(0.07), 79.4\u00b0(0.05), 83.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117811", "output": "3.93 3.93 9.36\n90 90 90\nRb 0.000 0.000 -0.028\nIn 0.000 0.000 0.589\nBr 0.000 0.000 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3CdO4.\nThe XRD pattern shows main peaks at: 8.0\u00b0(0.06), 31.0\u00b0(0.46), 32.5\u00b0(0.34), 35.1\u00b0(1.0), 45.5\u00b0(0.22), 52.2\u00b0(0.05), 55.1\u00b0(0.29), 65.5\u00b0(0.24), 67.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110120", "output": "3.33 3.33 11.03\n90 90 119\nZn 0.667 0.333 0.251\nZn 0.000 0.000 0.015\nZn 0.000 0.000 0.488\nCd 0.667 0.333 0.756\nO 0.667 0.333 0.958\nO 0.667 0.333 0.431\nO 0.000 0.000 0.666\nO 0.000 0.000 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaErSe2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.54), 25.5\u00b0(0.23), 30.6\u00b0(1.0), 33.3\u00b0(0.08), 39.7\u00b0(0.14), 43.3\u00b0(0.37), 44.3\u00b0(0.36), 46.3\u00b0(0.13), 53.0\u00b0(0.06), 54.8\u00b0(0.19), 63.7\u00b0(0.11), 71.5\u00b0(0.15), 73.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1606", "output": "7.30 7.30 7.30\n32 32 32\nNa 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nSe 0.257 0.257 0.257\nSe 0.743 0.743 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdC2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.91), 28.1\u00b0(0.32), 29.6\u00b0(1.0), 34.0\u00b0(0.28), 36.9\u00b0(0.18), 44.9\u00b0(0.2), 46.4\u00b0(0.16), 47.1\u00b0(0.32), 47.8\u00b0(0.16), 50.9\u00b0(0.09), 53.4\u00b0(0.13), 54.7\u00b0(0.12), 55.5\u00b0(0.09), 56.7\u00b0(0.07), 58.5\u00b0(0.07), 59.6\u00b0(0.08), 60.6\u00b0(0.05), 61.4\u00b0(0.08), 62.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138511", "output": "4.13 4.04 4.12\n99 107 123\nCd -0.047 0.046 0.014\nC 0.783 0.429 0.222\nC -0.222 -0.338 0.458"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSnF.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.61), 26.7\u00b0(0.57), 32.5\u00b0(0.98), 37.8\u00b0(0.1), 42.6\u00b0(1.0), 46.9\u00b0(0.11), 55.1\u00b0(0.07), 58.1\u00b0(0.18), 65.0\u00b0(0.27), 65.4\u00b0(0.25), 68.2\u00b0(0.11), 74.6\u00b0(0.18), 84.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136609", "output": "5.50 5.50 3.34\n90 90 120\nRb 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrRh3.\nThe XRD pattern shows main peaks at: 39.5\u00b0(1.0), 45.9\u00b0(0.53), 66.9\u00b0(0.34), 80.5\u00b0(0.38), 84.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7997", "output": "3.96 3.96 3.96\n90 90 90\nZr 0.000 0.000 0.000\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.5), 19.3\u00b0(0.96), 24.9\u00b0(1.0), 27.6\u00b0(0.65), 35.3\u00b0(0.11), 37.1\u00b0(0.2), 37.8\u00b0(0.16), 39.1\u00b0(0.16), 41.1\u00b0(0.08), 45.1\u00b0(0.65), 46.3\u00b0(0.29), 50.0\u00b0(0.11), 52.1\u00b0(0.16), 59.7\u00b0(0.09), 63.5\u00b0(0.26), 65.6\u00b0(0.15), 66.5\u00b0(0.25), 69.1\u00b0(0.07), 81.3\u00b0(0.07), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48645", "output": "5.69 5.69 7.85\n90 90 90\nV 0.001 0.288 0.022\nV 0.288 -0.001 0.772\nV 0.712 0.001 0.272\nV -0.001 0.712 0.522\nO 0.032 0.757 0.732\nO 0.243 0.032 0.982\nO 0.757 0.968 0.482\nO 0.968 0.243 0.232\nF 0.770 0.512 0.510\nF 0.783 0.015 0.015\nF 0.526 0.768 0.223\nF 0.512 0.230 0.260\nF 0.488 0.770 0.760\nF 0.232 0.526 0.473\nF 0.217 0.985 0.515\nF 0.230 0.488 0.010\nF 0.768 0.474 0.973\nF 0.015 0.217 0.765\nF 0.474 0.232 0.723\nF 0.985 0.783 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe XRD pattern shows main peaks at: 40.6\u00b0(1.0), 47.2\u00b0(0.55), 68.9\u00b0(0.1), 83.2\u00b0(0.19), 87.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9141", "output": "4.72 4.72 4.72\n109 109 109\nC 0.250 0.125 0.875\nC 0.875 0.250 0.125\nC 0.625 0.750 0.375\nC 0.375 0.625 0.750\nC 0.125 0.875 0.250\nC 0.750 0.375 0.625\nN 0.567 0.567 0.567\nN 0.433 0.500 0.000\nN -0.000 0.433 0.500\nN 0.500 0.000 0.433\nN -0.000 0.933 0.500\nN 0.500 0.000 0.933\nN 0.933 0.500 0.000\nN 0.067 0.067 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCo2S4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.76), 30.8\u00b0(0.82), 37.4\u00b0(1.0), 49.2\u00b0(0.49), 53.9\u00b0(0.96), 67.4\u00b0(0.18), 79.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59872", "output": "6.80 6.80 6.81\n119 119 89\nAl 0.375 0.625 0.750\nAl 0.625 0.375 0.250\nCo -0.000 0.500 0.000\nCo 0.000 0.000 0.500\nCo 0.500 0.000 0.500\nCo 0.000 0.000 0.000\nS 0.763 0.788 0.526\nS 0.763 0.237 0.974\nS 0.212 0.237 0.974\nS 0.237 0.212 0.474\nS 0.237 0.763 0.474\nS 0.237 0.763 0.026\nS 0.763 0.237 0.526\nS 0.788 0.763 0.026"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGaCo.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.28), 30.8\u00b0(0.64), 32.5\u00b0(0.78), 33.9\u00b0(0.44), 34.5\u00b0(1.0), 38.7\u00b0(0.41), 39.4\u00b0(0.22), 41.1\u00b0(0.67), 41.5\u00b0(0.37), 43.4\u00b0(0.23), 47.1\u00b0(0.24), 50.5\u00b0(0.13), 54.3\u00b0(0.22), 56.4\u00b0(0.15), 57.7\u00b0(0.26), 58.2\u00b0(0.14), 63.3\u00b0(0.18), 64.3\u00b0(0.16), 67.0\u00b0(0.12), 69.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167923", "output": "4.39 4.74 5.90\n103 111 90\nCe 0.871 0.672 0.741\nCe 0.129 0.328 0.259\nGa 0.586 0.816 0.172\nGa 0.414 0.184 0.828\nCo 0.809 0.158 0.619\nCo 0.191 0.842 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.1), 26.5\u00b0(1.0), 27.1\u00b0(0.99), 30.4\u00b0(0.19), 31.4\u00b0(0.51), 32.4\u00b0(0.09), 39.8\u00b0(0.1), 44.3\u00b0(0.86), 45.8\u00b0(0.2), 51.8\u00b0(0.11), 52.7\u00b0(0.34), 53.7\u00b0(0.33), 54.7\u00b0(0.08), 56.0\u00b0(0.09), 65.6\u00b0(0.12), 69.2\u00b0(0.08), 70.7\u00b0(0.08), 71.6\u00b0(0.09), 74.0\u00b0(0.08), 83.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50764", "output": "3.96 5.87 8.19\n90 90 90\nBi 0.250 0.290 0.113\nBi 0.750 0.790 0.387\nBi 0.250 0.210 0.613\nBi 0.750 0.710 0.887\nO 0.750 0.491 0.117\nO 0.250 0.991 0.383\nO 0.750 0.009 0.617\nO 0.250 0.509 0.883\nF 0.750 0.981 0.124\nF 0.250 0.481 0.376\nF 0.750 0.519 0.624\nF 0.250 0.019 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MgMnO6.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.57), 32.3\u00b0(0.9), 32.8\u00b0(1.0), 40.0\u00b0(0.39), 40.8\u00b0(0.13), 46.7\u00b0(0.6), 58.0\u00b0(0.4), 58.9\u00b0(0.17), 67.7\u00b0(0.17), 68.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170814", "output": "5.46 5.46 5.46\n60 60 60\nLa 0.751 0.751 0.751\nLa 0.249 0.249 0.249\nMg 0.500 0.500 0.500\nMn -0.000 0.000 0.000\nO 0.302 0.761 0.181\nO 0.761 0.181 0.302\nO 0.181 0.302 0.761\nO 0.698 0.239 0.819\nO 0.819 0.698 0.239\nO 0.239 0.819 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YIn3.\nThe XRD pattern shows main peaks at: 33.4\u00b0(1.0), 38.8\u00b0(0.55), 56.1\u00b0(0.32), 66.9\u00b0(0.4), 70.3\u00b0(0.11), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17608", "output": "4.64 4.64 4.64\n90 90 90\nY 0.000 0.000 0.000\nIn 0.000 0.500 0.500\nIn 0.500 0.500 0.000\nIn 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCu2As2.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.39), 23.3\u00b0(0.37), 31.2\u00b0(0.06), 32.8\u00b0(0.69), 35.2\u00b0(1.0), 44.6\u00b0(0.76), 45.5\u00b0(0.85), 46.7\u00b0(0.3), 47.7\u00b0(0.1), 51.0\u00b0(0.09), 56.5\u00b0(0.27), 59.5\u00b0(0.15), 65.0\u00b0(0.24), 66.6\u00b0(0.19), 67.6\u00b0(0.1), 74.7\u00b0(0.06), 76.1\u00b0(0.18), 82.9\u00b0(0.26), 83.7\u00b0(0.06), 84.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181710", "output": "6.24 6.24 6.24\n142 142 54\nCa 0.000 0.000 -0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nAs 0.622 0.622 0.000\nAs 0.378 0.378 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu2SnPt2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.1), 33.1\u00b0(0.2), 35.2\u00b0(1.0), 36.8\u00b0(0.33), 42.2\u00b0(0.07), 47.1\u00b0(0.05), 48.0\u00b0(0.14), 48.7\u00b0(0.07), 50.2\u00b0(0.08), 54.7\u00b0(0.14), 62.0\u00b0(0.16), 66.5\u00b0(0.07), 70.2\u00b0(0.13), 72.0\u00b0(0.05), 81.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59618", "output": "7.72 7.72 3.79\n90 90 90\nPu 0.327 0.827 0.500\nPu 0.827 0.673 0.500\nPu 0.173 0.327 0.500\nPu 0.673 0.173 0.500\nSn 0.500 0.500 0.000\nSn 0.000 0.000 0.000\nPt 0.130 0.630 0.000\nPt 0.630 0.870 0.000\nPt 0.870 0.370 0.000\nPt 0.370 0.130 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AlAs2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.26), 14.5\u00b0(0.26), 23.3\u00b0(1.0), 26.0\u00b0(0.23), 28.7\u00b0(0.26), 32.5\u00b0(0.45), 35.8\u00b0(0.21), 37.1\u00b0(0.32), 39.2\u00b0(0.71), 40.1\u00b0(0.11), 44.2\u00b0(0.29), 49.4\u00b0(0.07), 59.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10256", "output": "6.21 6.83 8.28\n114 112 90\nNa 0.312 0.614 0.624\nNa 0.688 0.386 0.376\nNa 0.188 -0.010 0.376\nNa 0.812 0.010 0.624\nNa 0.250 0.500 -0.000\nNa 0.750 0.500 -0.000\nAl 0.750 -0.000 0.000\nAl 0.250 -0.000 -0.000\nAs 0.895 0.692 0.790\nAs 0.105 0.308 0.210\nAs 0.605 0.902 0.210\nAs 0.395 0.098 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2Cl.\nThe XRD pattern shows main peaks at: 18.0\u00b0(1.0), 30.3\u00b0(0.37), 35.5\u00b0(0.32), 36.5\u00b0(0.19), 38.1\u00b0(0.12), 42.2\u00b0(0.12), 42.6\u00b0(0.12), 48.2\u00b0(0.15), 49.4\u00b0(0.12), 53.1\u00b0(0.11), 62.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120212", "output": "4.92 2.95 2.37\n90 90 90\nH -0.086 0.000 -0.259\nH 0.020 0.000 0.525\nCl 0.467 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeN.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.1), 31.1\u00b0(0.17), 38.0\u00b0(1.0), 43.6\u00b0(0.17), 54.5\u00b0(0.07), 55.3\u00b0(0.25), 69.1\u00b0(0.14), 72.9\u00b0(0.2), 76.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186118", "output": "3.32 3.32 4.16\n90 90 120\nCa -0.000 -0.000 0.000\nFe 0.333 0.667 0.500\nN 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Ca2Ta3O10.\nThe XRD pattern shows main peaks at: 6.2\u00b0(0.39), 12.4\u00b0(0.16), 18.6\u00b0(0.29), 22.6\u00b0(0.75), 24.9\u00b0(0.14), 31.4\u00b0(1.0), 31.8\u00b0(0.53), 45.6\u00b0(0.33), 56.4\u00b0(0.37), 66.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12293", "output": "3.98 3.98 14.56\n97 97 90\nNa 0.712 0.712 0.423\nNa 0.288 0.288 0.577\nCa 0.577 0.577 0.153\nCa 0.423 0.423 0.847\nTa 0.856 0.856 0.712\nTa 0.000 0.000 0.000\nTa 0.144 0.144 0.288\nO 0.069 0.069 0.138\nO 0.791 0.791 0.581\nO 0.931 0.931 0.862\nO 0.634 0.134 0.267\nO 0.134 0.634 0.267\nO 0.366 0.866 0.733\nO 0.866 0.366 0.733\nO 0.209 0.209 0.419\nO 0.500 -0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeNi2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 37.3\u00b0(0.5), 44.5\u00b0(0.09), 45.6\u00b0(0.61), 49.1\u00b0(0.27), 51.5\u00b0(0.14), 57.2\u00b0(0.07), 60.6\u00b0(0.06), 68.4\u00b0(0.09), 72.0\u00b0(0.08), 81.6\u00b0(0.09), 84.0\u00b0(0.08), 88.2\u00b0(0.05), 89.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74004", "output": "2.62 2.62 6.11\n90 90 90\nLi 0.500 0.500 0.744\nBe 0.000 0.000 0.463\nNi 0.000 0.000 0.012\nNi 0.500 0.500 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Se2O8.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 29.6\u00b0(0.87), 40.1\u00b0(0.41), 44.4\u00b0(0.24), 50.6\u00b0(0.28), 52.6\u00b0(0.16), 54.3\u00b0(0.1), 61.5\u00b0(0.16), 63.1\u00b0(0.19), 68.1\u00b0(0.14), 71.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168945", "output": "6.03 6.03 8.17\n89 111 60\nRb -0.009 0.000 -0.000\nRb 0.585 0.203 0.392\nRb 0.396 0.797 0.608\nSe 0.175 0.408 0.777\nSe 0.806 0.592 0.223\nO 0.553 0.719 0.298\nO 0.008 0.719 0.298\nO 0.008 0.264 0.298\nO 0.429 0.281 0.702\nO 0.973 0.281 0.702\nO 0.973 0.736 0.702\nO 0.327 0.331 0.004\nO 0.654 0.669 -0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InTeO2.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.45), 31.5\u00b0(1.0), 40.9\u00b0(0.36), 49.2\u00b0(0.42), 53.1\u00b0(0.07), 59.3\u00b0(0.11), 65.7\u00b0(0.13), 68.7\u00b0(0.2), 69.2\u00b0(0.11), 75.3\u00b0(0.08), 80.6\u00b0(0.15), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184172", "output": "3.12 3.12 6.90\n90 90 90\nIn 0.500 0.500 0.569\nTe 0.000 0.000 0.077\nO -0.000 0.000 0.496\nO 0.500 0.500 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2GaNi.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.83), 36.0\u00b0(1.0), 45.0\u00b0(0.55), 47.6\u00b0(0.87), 48.5\u00b0(0.24), 53.3\u00b0(0.1), 65.5\u00b0(0.17), 68.3\u00b0(0.08), 72.3\u00b0(0.17), 77.1\u00b0(0.18), 84.9\u00b0(0.29), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74368", "output": "2.85 2.85 5.15\n90 90 90\nBe 0.000 0.000 -0.000\nBe 0.500 0.500 0.215\nGa 0.000 0.000 0.498\nNi 0.500 0.500 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHgO2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.18), 27.2\u00b0(0.25), 27.8\u00b0(0.28), 28.4\u00b0(1.0), 32.7\u00b0(0.53), 46.6\u00b0(0.27), 47.3\u00b0(0.28), 55.1\u00b0(0.18), 55.8\u00b0(0.25), 58.7\u00b0(0.1), 68.6\u00b0(0.08), 75.5\u00b0(0.07), 76.4\u00b0(0.12), 77.5\u00b0(0.11), 78.6\u00b0(0.09), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37313", "output": "6.79 6.79 6.79\n32 32 32\nSr 0.500 0.500 0.500\nHg 0.000 0.000 0.000\nO 0.896 0.896 0.896\nO 0.104 0.104 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2TcIr.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.11), 30.3\u00b0(0.26), 43.4\u00b0(1.0), 51.4\u00b0(0.06), 53.8\u00b0(0.07), 63.0\u00b0(0.16), 71.5\u00b0(0.1), 79.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156791", "output": "4.17 4.17 4.17\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nTc 0.750 0.750 0.750\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TaSbO6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.08), 21.8\u00b0(0.45), 22.2\u00b0(0.37), 30.1\u00b0(0.38), 31.3\u00b0(1.0), 37.8\u00b0(0.12), 38.9\u00b0(0.12), 43.9\u00b0(0.17), 44.4\u00b0(0.17), 45.4\u00b0(0.19), 49.0\u00b0(0.09), 49.7\u00b0(0.11), 50.3\u00b0(0.12), 50.8\u00b0(0.16), 54.0\u00b0(0.14), 54.4\u00b0(0.16), 55.7\u00b0(0.21), 56.2\u00b0(0.23), 64.9\u00b0(0.09), 65.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19364", "output": "5.68 8.00 5.93\n90 90 90\nCa 0.487 0.750 0.444\nCa 0.513 0.250 0.556\nCa 0.006 0.750 0.940\nCa 0.994 0.250 0.060\nTa 0.500 0.500 -0.000\nTa 0.500 0.000 -0.000\nSb -0.000 0.500 0.500\nSb -0.000 0.000 0.500\nO 0.337 0.558 0.711\nO 0.603 0.750 0.043\nO 0.663 0.058 0.289\nO 0.134 0.250 0.436\nO 0.209 0.942 0.167\nO 0.791 0.058 0.833\nO 0.209 0.558 0.167\nO 0.337 0.942 0.711\nO 0.866 0.750 0.564\nO 0.663 0.442 0.289\nO 0.791 0.442 0.833\nO 0.397 0.250 0.957"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmMg2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.67), 30.1\u00b0(1.0), 35.4\u00b0(0.86), 43.1\u00b0(0.09), 53.4\u00b0(0.37), 62.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107703", "output": "5.94 5.94 5.94\n59 60 60\nTm 0.750 0.750 0.750\nTm 0.500 0.500 0.500\nMg 0.125 0.625 0.125\nMg 0.125 0.125 0.125\nMg 0.625 0.125 0.125\nMg 0.125 0.125 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbFeF3.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 37.4\u00b0(0.17), 43.4\u00b0(0.48), 53.9\u00b0(0.37), 63.1\u00b0(0.27), 71.6\u00b0(0.16), 79.7\u00b0(0.08), 87.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34350", "output": "4.17 4.17 4.17\n90 90 90\nRb 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAlO4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.07), 26.3\u00b0(1.0), 27.7\u00b0(0.7), 35.1\u00b0(0.69), 39.7\u00b0(0.12), 40.7\u00b0(0.52), 42.4\u00b0(0.21), 49.1\u00b0(0.05), 52.3\u00b0(0.64), 53.9\u00b0(0.42), 57.2\u00b0(0.21), 60.6\u00b0(0.17), 64.0\u00b0(0.1), 67.5\u00b0(0.39), 82.7\u00b0(0.06), 85.6\u00b0(0.07), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139427", "output": "4.68 4.68 3.05\n90 90 87\nSc 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.684 0.684 0.000\nO 0.783 0.217 0.500\nO 0.217 0.783 0.500\nO 0.316 0.316 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2InAu2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.09), 25.9\u00b0(0.47), 34.9\u00b0(0.06), 36.9\u00b0(1.0), 42.4\u00b0(0.13), 45.6\u00b0(0.28), 47.3\u00b0(0.08), 50.3\u00b0(0.17), 52.9\u00b0(0.08), 54.6\u00b0(0.05), 59.8\u00b0(0.06), 66.3\u00b0(0.13), 67.8\u00b0(0.08), 69.1\u00b0(0.07), 71.5\u00b0(0.14), 75.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146393", "output": "7.69 7.69 6.93\n90 90 90\nSc 0.155 0.155 0.000\nSc 0.845 0.845 0.000\nSc 0.655 0.345 0.500\nSc 0.345 0.655 0.500\nSc 0.678 0.322 0.000\nSc 0.322 0.678 0.000\nSc 0.822 0.822 0.500\nSc 0.178 0.178 0.500\nIn 0.000 0.500 0.750\nIn 0.000 0.500 0.250\nIn 0.500 0.000 0.750\nIn 0.500 0.000 0.250\nAu 0.368 0.368 0.228\nAu 0.632 0.632 0.772\nAu 0.632 0.632 0.228\nAu 0.868 0.132 0.728\nAu 0.868 0.132 0.272\nAu 0.368 0.368 0.772\nAu 0.132 0.868 0.272\nAu 0.132 0.868 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAl3Zn.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.15), 22.4\u00b0(0.24), 31.7\u00b0(0.43), 33.8\u00b0(1.0), 42.6\u00b0(0.44), 44.0\u00b0(0.25), 45.4\u00b0(0.2), 48.6\u00b0(0.06), 54.1\u00b0(0.21), 57.7\u00b0(0.12), 61.8\u00b0(0.13), 64.0\u00b0(0.13), 72.4\u00b0(0.19), 79.0\u00b0(0.08), 81.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189583", "output": "4.24 4.24 6.41\n109 109 89\nZn 0.250 0.750 0.500\nCa 1.000 0.000 1.000\nAl 0.387 0.387 0.774\nAl 0.613 0.613 0.226\nAl 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3S4.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 34.2\u00b0(0.93), 40.7\u00b0(0.11), 49.2\u00b0(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34552", "output": "7.18 7.18 7.18\n109 109 109\nDy 0.125 0.750 0.875\nDy 0.625 0.375 0.250\nDy 0.375 0.250 0.625\nDy 0.750 0.875 0.125\nDy 0.250 0.625 0.375\nDy 0.875 0.125 0.750\nS 0.643 0.643 0.643\nS 0.000 0.857 0.500\nS 0.857 0.500 -0.000\nS 0.000 0.357 0.500\nS 0.500 0.000 0.857\nS 0.500 0.000 0.357\nS 0.357 0.500 -0.000\nS 0.143 0.143 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSc2Ru.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.19), 21.3\u00b0(0.25), 27.4\u00b0(0.16), 34.9\u00b0(1.0), 39.1\u00b0(0.46), 42.7\u00b0(0.09), 43.3\u00b0(0.07), 44.9\u00b0(0.14), 52.0\u00b0(0.21), 56.5\u00b0(0.15), 59.8\u00b0(0.1), 61.1\u00b0(0.05), 68.2\u00b0(0.24), 73.8\u00b0(0.05), 80.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189673", "output": "3.26 3.26 8.36\n90 90 90\nY 0.500 0.500 0.250\nRu 0.500 0.500 0.750\nSc 0.000 -0.000 0.931\nSc -0.000 0.000 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNd2ZnS5.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.08), 20.6\u00b0(0.1), 26.1\u00b0(1.0), 32.1\u00b0(0.83), 36.0\u00b0(0.26), 41.8\u00b0(0.38), 46.0\u00b0(0.12), 48.0\u00b0(0.12), 49.0\u00b0(0.05), 51.9\u00b0(0.12), 53.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11441", "output": "7.88 7.88 8.83\n116 116 90\nBa 0.250 0.250 0.500\nBa 0.750 0.750 0.500\nNd 0.339 0.161 0.000\nNd 0.161 0.661 0.000\nNd 0.661 0.839 -0.000\nNd 0.839 0.339 -0.000\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nS 0.500 0.500 -0.000\nS 0.484 0.984 0.268\nS 0.984 0.784 0.268\nS 0.284 0.484 0.268\nS 0.016 0.216 0.732\nS 0.716 0.516 0.732\nS 0.516 0.016 0.732\nS 0.216 0.716 0.732\nS 0.784 0.284 0.268\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa2Be.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.39), 24.5\u00b0(0.35), 30.7\u00b0(1.0), 33.0\u00b0(0.22), 36.9\u00b0(0.32), 37.9\u00b0(0.12), 41.5\u00b0(0.09), 44.8\u00b0(0.15), 50.3\u00b0(0.25), 53.2\u00b0(0.11), 54.0\u00b0(0.13), 57.5\u00b0(0.17), 62.7\u00b0(0.25), 64.0\u00b0(0.11), 67.2\u00b0(0.07), 81.1\u00b0(0.06), 82.2\u00b0(0.11), 86.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74210", "output": "4.87 4.87 5.43\n90 90 90\nSr 0.500 0.500 0.500\nCa 0.000 0.500 0.000\nCa 0.500 0.000 0.000\nBe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Au.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.53), 31.8\u00b0(0.24), 33.1\u00b0(0.19), 33.5\u00b0(1.0), 36.2\u00b0(0.61), 37.4\u00b0(0.53), 40.5\u00b0(0.16), 41.5\u00b0(0.09), 44.4\u00b0(0.15), 44.9\u00b0(0.25), 50.8\u00b0(0.11), 56.3\u00b0(0.18), 57.1\u00b0(0.08), 59.4\u00b0(0.13), 61.7\u00b0(0.15), 65.0\u00b0(0.12), 66.6\u00b0(0.1), 70.6\u00b0(0.09), 71.8\u00b0(0.12), 72.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112464", "output": "4.81 6.92 8.70\n90 90 90\nLu 0.250 0.850 0.922\nLu 0.250 0.350 0.578\nLu 0.750 0.150 0.078\nLu 0.750 0.650 0.422\nLu 0.250 0.485 0.178\nLu 0.250 0.985 0.322\nLu 0.750 0.515 0.822\nLu 0.750 0.015 0.678\nAu 0.250 0.258 0.900\nAu 0.250 0.758 0.600\nAu 0.750 0.742 0.100\nAu 0.750 0.242 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2Sb.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.4), 23.2\u00b0(0.72), 31.4\u00b0(0.66), 32.2\u00b0(0.31), 39.4\u00b0(1.0), 45.1\u00b0(0.3), 47.4\u00b0(0.13), 50.7\u00b0(0.09), 51.3\u00b0(0.31), 52.8\u00b0(0.08), 56.5\u00b0(0.13), 57.9\u00b0(0.21), 65.6\u00b0(0.1), 67.4\u00b0(0.19), 70.6\u00b0(0.13), 71.9\u00b0(0.07), 74.6\u00b0(0.1), 79.3\u00b0(0.24), 82.7\u00b0(0.11), 84.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67577", "output": "4.02 4.02 3.84\n90 90 90\nSc 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3NaFeCl6.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.75), 15.4\u00b0(0.69), 27.7\u00b0(0.15), 28.3\u00b0(0.37), 31.1\u00b0(0.38), 32.4\u00b0(1.0), 34.3\u00b0(0.34), 35.5\u00b0(0.74), 40.1\u00b0(0.08), 42.6\u00b0(0.74), 43.1\u00b0(0.17), 47.5\u00b0(0.27), 58.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52495", "output": "6.75 8.56 8.56\n94 58 58\nK -0.000 0.500 0.500\nK -0.000 0.000 0.500\nK -0.000 0.500 0.000\nNa 0.000 0.000 0.000\nFe 0.500 -0.000 -0.000\nCl 0.091 0.722 0.722\nCl 0.466 0.000 0.722\nCl 0.466 0.722 0.000\nCl 0.534 -0.000 0.278\nCl 0.534 0.278 -0.000\nCl 0.909 0.278 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaOs3.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 45.6\u00b0(0.17), 46.3\u00b0(0.29), 67.0\u00b0(0.21), 67.5\u00b0(0.11), 80.2\u00b0(0.13), 81.2\u00b0(0.24), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188270", "output": "3.93 4.85 3.93\n66 90 113\nOs 0.000 -0.000 0.000\nOs 0.500 0.000 0.500\nOs 0.750 0.500 0.750\nTa 0.250 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SnO4.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.2), 30.4\u00b0(1.0), 30.9\u00b0(0.68), 41.9\u00b0(0.16), 42.8\u00b0(0.14), 44.3\u00b0(0.36), 53.7\u00b0(0.2), 54.7\u00b0(0.36), 63.2\u00b0(0.16), 64.4\u00b0(0.11), 73.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8038", "output": "4.09 4.09 6.97\n107 107 89\nSr 0.646 0.646 0.292\nSr 0.354 0.354 0.708\nSn 0.000 0.000 0.000\nO 0.836 0.836 0.672\nO 0.164 0.164 0.328\nO -0.000 0.500 -0.000\nO 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2RuW.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 57.5\u00b0(0.17), 72.1\u00b0(0.35), 85.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191709", "output": "3.21 3.21 6.42\n90 90 90\nRu 0.500 0.500 0.750\nW 0.500 0.500 0.250\nTa 0.000 0.000 0.001\nTa -0.000 -0.000 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnI2.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.3), 21.0\u00b0(0.15), 21.8\u00b0(1.0), 23.7\u00b0(0.28), 30.3\u00b0(0.9), 32.4\u00b0(0.34), 37.6\u00b0(0.96), 39.5\u00b0(0.16), 42.8\u00b0(0.19), 43.8\u00b0(0.13), 44.5\u00b0(0.16), 48.6\u00b0(0.25), 49.5\u00b0(0.2), 54.8\u00b0(0.41), 63.5\u00b0(0.12), 64.8\u00b0(0.12), 67.5\u00b0(0.16), 75.0\u00b0(0.14), 77.4\u00b0(0.12), 87.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135191", "output": "4.22 4.07 8.26\n90 90 90\nSn 0.467 0.000 0.000\nI -0.033 0.000 0.729\nI -0.033 0.000 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAsO4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.15), 24.6\u00b0(1.0), 32.8\u00b0(0.67), 35.1\u00b0(0.22), 48.7\u00b0(0.56), 50.4\u00b0(0.15), 56.9\u00b0(0.17), 61.4\u00b0(0.16), 63.0\u00b0(0.12), 68.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11069", "output": "6.05 6.05 6.05\n106 106 115\nSm 0.125 0.875 0.250\nSm 0.875 0.125 0.750\nAs 0.375 0.625 0.750\nAs 0.625 0.375 0.250\nO 0.798 0.728 0.430\nO 0.367 0.798 0.570\nO 0.728 0.798 0.930\nO 0.798 0.367 0.070\nO 0.633 0.202 0.430\nO 0.202 0.272 0.570\nO 0.202 0.633 0.930\nO 0.272 0.202 0.070"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3H.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.17), 27.2\u00b0(0.34), 35.9\u00b0(0.08), 39.9\u00b0(0.12), 40.9\u00b0(0.25), 41.5\u00b0(1.0), 51.7\u00b0(0.26), 59.4\u00b0(0.07), 68.0\u00b0(0.21), 75.0\u00b0(0.15), 76.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38450", "output": "5.07 5.07 5.07\n139 139 59\nMo 0.750 0.250 0.500\nMo 0.250 0.750 0.500\nMo 0.500 0.500 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MgSe.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.48), 24.8\u00b0(0.07), 29.2\u00b0(1.0), 30.6\u00b0(0.67), 35.4\u00b0(0.23), 38.7\u00b0(0.14), 46.6\u00b0(0.35), 51.0\u00b0(0.36), 53.5\u00b0(0.12), 59.8\u00b0(0.12), 60.6\u00b0(0.31), 63.6\u00b0(0.06), 65.8\u00b0(0.07), 71.5\u00b0(0.24), 75.0\u00b0(0.06), 82.4\u00b0(0.07), 83.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64209", "output": "7.17 7.17 7.17\n60 60 60\nBa 0.121 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.121 0.626\nBa 0.626 0.626 0.121\nMg 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoN.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.44), 34.9\u00b0(0.28), 37.8\u00b0(1.0), 45.7\u00b0(0.18), 56.9\u00b0(0.39), 59.2\u00b0(0.06), 62.5\u00b0(0.2), 70.2\u00b0(0.18), 75.4\u00b0(0.12), 86.7\u00b0(0.09), 89.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37177", "output": "2.97 2.97 6.24\n90 90 120\nMo 0.667 0.333 0.528\nMo 0.333 0.667 0.028\nN 0.667 0.333 0.846\nN 0.333 0.667 0.346"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAg2Sb.\nThe XRD pattern shows main peaks at: 9.6\u00b0(1.0), 11.1\u00b0(0.35), 15.7\u00b0(0.16), 18.4\u00b0(0.24), 19.2\u00b0(0.22), 22.2\u00b0(0.08), 24.2\u00b0(0.12), 27.3\u00b0(0.09), 29.0\u00b0(0.16), 33.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81973", "output": "10.67 11.16 11.16\n60 61 61\nLi 0.000 0.000 0.000\nAg 0.753 0.000 -0.000\nAg 0.247 -0.000 0.000\nSb 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTeO3.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 38.0\u00b0(0.06), 44.2\u00b0(0.34), 54.9\u00b0(0.39), 64.3\u00b0(0.2), 73.0\u00b0(0.18), 81.3\u00b0(0.07), 89.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135620", "output": "4.10 4.10 4.10\n90 90 90\nNb 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Mo3O8.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 17.8\u00b0(0.09), 20.8\u00b0(0.15), 23.9\u00b0(0.11), 28.4\u00b0(0.34), 30.0\u00b0(0.08), 30.7\u00b0(0.26), 34.7\u00b0(0.13), 35.9\u00b0(0.08), 36.6\u00b0(0.12), 37.0\u00b0(0.18), 37.9\u00b0(0.41), 38.9\u00b0(0.22), 44.0\u00b0(0.08), 46.4\u00b0(0.4), 48.3\u00b0(0.19), 54.2\u00b0(0.14), 55.1\u00b0(0.08), 56.5\u00b0(0.22), 65.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11326", "output": "4.94 5.71 6.21\n117 107 90\nMg 0.666 0.734 0.469\nMg 0.334 0.266 0.531\nMo 0.500 1.000 -0.000\nMo 1.000 0.717 -0.000\nMo 1.000 0.283 0.000\nO 0.094 0.380 0.761\nO 0.906 0.620 0.239\nO 0.066 0.888 0.776\nO 0.934 0.112 0.224\nO 0.415 0.360 0.240\nO 0.415 0.880 0.240\nO 0.585 0.120 0.760\nO 0.585 0.640 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 36.7\u00b0(0.06), 37.4\u00b0(0.2), 38.3\u00b0(0.07), 47.8\u00b0(0.28), 53.4\u00b0(0.2), 54.8\u00b0(0.19), 62.3\u00b0(0.14), 69.9\u00b0(0.08), 74.5\u00b0(0.12), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152297", "output": "3.80 3.81 9.61\n89 90 90\nTi 0.250 0.000 0.625\nTi 0.750 -0.000 0.375\nTi 0.250 0.500 0.875\nTi 0.750 0.500 0.125\nO 0.250 0.000 0.833\nO 0.750 -0.000 0.167\nO 0.250 0.500 0.667\nO 0.750 0.500 0.333\nO 0.250 0.500 0.083\nO 0.750 0.500 0.917\nO 0.250 -0.000 0.417\nO 0.750 0.000 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3In.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.08), 17.4\u00b0(0.27), 21.9\u00b0(0.08), 27.2\u00b0(1.0), 28.7\u00b0(0.08), 31.2\u00b0(0.33), 32.2\u00b0(0.15), 35.2\u00b0(0.05), 35.9\u00b0(0.1), 42.9\u00b0(0.06), 44.7\u00b0(0.11), 45.4\u00b0(0.21), 53.1\u00b0(0.28), 54.5\u00b0(0.13), 56.1\u00b0(0.11), 71.8\u00b0(0.05), 73.0\u00b0(0.1), 82.9\u00b0(0.07), 88.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37736", "output": "6.88 6.88 6.88\n130 130 72\nK 0.750 0.250 0.500\nK 0.250 0.750 0.500\nK 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTlF.\nThe XRD pattern shows main peaks at: 11.8\u00b0(1.0), 23.7\u00b0(0.35), 28.9\u00b0(0.62), 31.3\u00b0(0.44), 35.9\u00b0(0.12), 37.7\u00b0(0.44), 41.3\u00b0(0.23), 43.1\u00b0(0.19), 46.7\u00b0(0.25), 48.2\u00b0(0.22), 55.8\u00b0(0.14), 57.4\u00b0(0.1), 59.9\u00b0(0.07), 65.3\u00b0(0.1), 67.8\u00b0(0.11), 69.1\u00b0(0.1), 69.6\u00b0(0.08), 71.8\u00b0(0.07), 72.9\u00b0(0.13), 79.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139164", "output": "3.09 3.09 7.51\n90 90 90\nAl 0.000 0.000 0.417\nTl 0.000 0.000 -0.005\nF 0.000 0.000 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Br5.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 17.3\u00b0(0.12), 19.6\u00b0(0.43), 22.5\u00b0(0.21), 28.6\u00b0(0.28), 29.3\u00b0(0.33), 29.6\u00b0(0.56), 35.2\u00b0(0.1), 36.6\u00b0(0.2), 37.0\u00b0(0.39), 37.5\u00b0(0.73), 40.5\u00b0(0.09), 42.6\u00b0(0.12), 46.3\u00b0(0.21), 46.7\u00b0(0.32), 53.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140320", "output": "10.36 10.36 7.96\n61 61 37\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.000\nTm 0.184 0.717 0.996\nTm 0.816 0.283 0.004\nTm 0.283 0.816 0.504\nTm 0.717 0.184 0.496\nBr 0.105 0.895 0.250\nBr 0.895 0.105 0.750\nBr 0.859 0.752 0.192\nBr 0.141 0.248 0.808\nBr 0.248 0.141 0.308\nBr 0.752 0.859 0.692\nBr 0.671 0.526 0.252\nBr 0.329 0.474 0.748\nBr 0.474 0.329 0.248\nBr 0.526 0.671 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7Fe.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.06), 32.8\u00b0(1.0), 40.8\u00b0(0.52), 48.6\u00b0(0.33), 50.1\u00b0(0.14), 57.7\u00b0(0.21), 58.9\u00b0(0.17), 63.1\u00b0(0.16), 67.2\u00b0(0.07), 69.2\u00b0(0.12), 72.3\u00b0(0.11), 84.6\u00b0(0.14), 87.1\u00b0(0.06), 88.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129957", "output": "3.47 5.57 7.29\n90 90 90\nPu 0.749 0.252 0.247\nPu 0.000 0.500 0.000\nPu 0.749 0.748 0.753\nPu 0.500 0.000 0.000\nPu 0.251 0.252 0.753\nPu 0.500 0.500 0.500\nPu 0.251 0.748 0.247\nFe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3SbS4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 24.9\u00b0(0.13), 30.6\u00b0(0.51), 35.5\u00b0(0.86), 43.8\u00b0(0.1), 47.5\u00b0(0.39), 51.0\u00b0(0.1), 54.4\u00b0(0.25), 57.6\u00b0(0.2), 63.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3084", "output": "6.20 6.20 6.20\n109 109 109\nNa 0.500 0.500 0.000\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nSb 0.000 0.000 0.000\nS 0.000 0.000 0.617\nS 0.383 0.383 0.383\nS 0.617 -0.000 -0.000\nS -0.000 0.617 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAsSeO.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.11), 17.6\u00b0(1.0), 23.6\u00b0(0.36), 26.4\u00b0(0.1), 27.1\u00b0(0.3), 27.9\u00b0(0.32), 29.0\u00b0(0.26), 30.4\u00b0(0.6), 34.3\u00b0(0.52), 35.7\u00b0(0.22), 36.9\u00b0(0.16), 38.3\u00b0(0.38), 45.9\u00b0(0.45), 49.1\u00b0(0.37), 50.3\u00b0(0.18), 53.7\u00b0(0.11), 54.7\u00b0(0.13), 60.0\u00b0(0.11), 60.4\u00b0(0.11), 77.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159889", "output": "3.63 6.76 7.54\n90 90 90\nNa 0.000 0.201 0.091\nNa 0.000 0.799 0.591\nAs 0.500 0.768 0.047\nAs 0.500 0.232 0.547\nSe 0.000 0.609 0.235\nSe 0.000 0.391 0.735\nO 0.500 0.009 0.118\nO 0.500 0.991 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaZn2Cu.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.21), 24.5\u00b0(0.08), 31.7\u00b0(0.07), 34.1\u00b0(0.18), 37.1\u00b0(0.07), 40.4\u00b0(1.0), 45.4\u00b0(0.39), 50.2\u00b0(0.11), 60.0\u00b0(0.07), 66.2\u00b0(0.12), 70.0\u00b0(0.16), 73.2\u00b0(0.05), 80.5\u00b0(0.27), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191674", "output": "2.82 2.82 7.28\n90 90 90\nZn 0.000 -0.000 0.027\nZn -0.000 0.000 0.473\nCu 0.500 0.500 0.250\nTa 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeRh.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 31.2\u00b0(0.09), 44.7\u00b0(0.92), 53.0\u00b0(0.45), 65.1\u00b0(0.14), 71.8\u00b0(0.17), 82.4\u00b0(0.28), 88.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160004", "output": "4.05 4.05 4.05\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAg2Sn2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.1), 25.8\u00b0(0.12), 29.6\u00b0(0.79), 30.2\u00b0(1.0), 36.9\u00b0(0.77), 40.8\u00b0(0.39), 43.4\u00b0(0.24), 48.0\u00b0(0.4), 53.1\u00b0(0.29), 54.7\u00b0(0.19), 64.7\u00b0(0.07), 76.9\u00b0(0.2), 78.4\u00b0(0.09), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15982", "output": "4.88 4.88 6.71\n111 111 90\nBa 0.000 0.000 0.000\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nSn 0.626 0.626 0.252\nSn 0.374 0.374 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMnF.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.59), 30.2\u00b0(0.73), 37.9\u00b0(0.3), 39.4\u00b0(1.0), 45.8\u00b0(0.09), 50.4\u00b0(0.97), 55.8\u00b0(0.1), 62.8\u00b0(0.08), 71.4\u00b0(0.16), 76.7\u00b0(0.25), 79.4\u00b0(0.22), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120159", "output": "4.58 4.58 2.96\n90 90 119\nY 0.667 0.333 0.000\nMn 0.333 0.667 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVCoO4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.39), 21.6\u00b0(0.27), 30.6\u00b0(0.59), 36.3\u00b0(1.0), 44.0\u00b0(0.22), 49.6\u00b0(0.12), 54.8\u00b0(0.15), 58.2\u00b0(0.32), 64.0\u00b0(0.46), 64.5\u00b0(0.11), 73.0\u00b0(0.05), 76.2\u00b0(0.09), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45929", "output": "5.82 5.82 5.82\n60 90 120\nLi 0.500 0.000 -0.000\nLi 0.500 0.500 0.500\nV 0.123 0.250 0.127\nV 0.877 0.750 0.873\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nO 0.757 0.009 0.252\nO 0.753 0.499 0.247\nO 0.247 -0.001 0.254\nO 0.239 0.491 0.252\nO 0.761 0.509 0.748\nO 0.753 0.001 0.746\nO 0.247 0.501 0.753\nO 0.243 0.991 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAg3.\nThe XRD pattern shows main peaks at: 35.9\u00b0(1.0), 41.7\u00b0(0.49), 60.5\u00b0(0.35), 72.4\u00b0(0.38), 76.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18596", "output": "4.33 4.33 4.33\n90 90 90\nTm 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.500 0.000\nAg 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2InNi2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.18), 28.9\u00b0(0.1), 33.5\u00b0(0.69), 35.6\u00b0(1.0), 37.8\u00b0(0.45), 43.4\u00b0(0.07), 47.8\u00b0(0.18), 50.0\u00b0(0.15), 55.9\u00b0(0.17), 57.3\u00b0(0.18), 59.8\u00b0(0.07), 62.5\u00b0(0.19), 68.2\u00b0(0.13), 71.7\u00b0(0.11), 79.8\u00b0(0.05), 81.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166003", "output": "3.80 7.52 7.53\n90 90 90\nNd 0.500 0.677 0.823\nNd 0.500 0.323 0.177\nNd 0.500 0.823 0.323\nNd 0.500 0.177 0.677\nIn 0.000 0.500 0.500\nIn -0.000 0.000 -0.000\nNi -0.000 0.118 0.383\nNi 0.000 0.882 0.617\nNi 0.000 0.382 0.883\nNi -0.000 0.618 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInSO.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 19.2\u00b0(0.93), 22.5\u00b0(0.25), 25.7\u00b0(0.82), 28.6\u00b0(0.5), 29.8\u00b0(0.6), 32.5\u00b0(0.18), 36.7\u00b0(0.65), 37.9\u00b0(0.24), 39.9\u00b0(0.45), 43.6\u00b0(0.38), 46.0\u00b0(0.25), 50.3\u00b0(0.15), 52.5\u00b0(0.19), 53.2\u00b0(0.22), 53.9\u00b0(0.25), 55.1\u00b0(0.18), 55.9\u00b0(0.16), 57.8\u00b0(0.18), 64.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159858", "output": "3.94 7.32 5.95\n90 90 90\nNa 0.000 0.294 0.117\nNa 0.000 0.706 0.617\nIn 0.500 0.869 0.041\nIn 0.500 0.131 0.541\nS 0.000 0.682 0.145\nS 0.000 0.318 0.645\nO 0.500 0.125 0.188\nO 0.500 0.875 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaP2Ru2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.12), 23.4\u00b0(0.25), 33.1\u00b0(0.44), 35.4\u00b0(1.0), 44.7\u00b0(0.4), 47.3\u00b0(0.08), 56.6\u00b0(0.27), 60.3\u00b0(0.28), 65.1\u00b0(0.12), 74.8\u00b0(0.08), 76.3\u00b0(0.21), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191619", "output": "4.06 4.06 6.16\n70 70 90\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500\nP 0.357 0.357 0.285\nP 0.643 0.643 0.715\nLa -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Si2Rh.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.25), 16.8\u00b0(0.1), 23.1\u00b0(0.12), 27.5\u00b0(0.24), 30.2\u00b0(0.07), 33.3\u00b0(0.19), 33.7\u00b0(1.0), 34.4\u00b0(0.14), 34.9\u00b0(0.15), 35.5\u00b0(0.11), 37.1\u00b0(0.45), 38.7\u00b0(0.11), 40.7\u00b0(0.3), 41.1\u00b0(0.36), 42.8\u00b0(0.34), 56.4\u00b0(0.07), 59.1\u00b0(0.11), 60.5\u00b0(0.19), 61.4\u00b0(0.07), 65.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34154", "output": "4.22 5.70 9.13\n82 76 68\nY 0.998 0.328 0.675\nY 0.815 0.262 0.108\nY 0.002 0.672 0.325\nY 0.185 0.738 0.892\nSi 0.642 0.283 0.434\nSi 0.513 0.854 0.120\nSi 0.358 0.717 0.566\nSi 0.487 0.146 0.880\nRh 0.274 0.080 0.373\nRh 0.726 0.920 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeP.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 25.3\u00b0(0.29), 32.4\u00b0(0.27), 35.0\u00b0(0.15), 35.5\u00b0(0.3), 40.5\u00b0(0.2), 41.0\u00b0(0.4), 48.2\u00b0(0.09), 48.6\u00b0(0.08), 53.0\u00b0(0.12), 54.8\u00b0(0.17), 61.3\u00b0(0.05), 65.0\u00b0(0.11), 68.8\u00b0(0.05), 72.4\u00b0(0.09), 73.8\u00b0(0.06), 75.9\u00b0(0.05), 82.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117650", "output": "3.75 5.46 4.48\n90 90 110\nCa 0.098 0.427 0.000\nBe 0.382 -0.005 0.000\nP -0.192 -0.154 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSb2Au2.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.18), 19.8\u00b0(0.08), 25.4\u00b0(0.08), 26.6\u00b0(0.08), 30.0\u00b0(0.72), 30.3\u00b0(1.0), 35.8\u00b0(0.44), 36.7\u00b0(0.47), 41.2\u00b0(0.35), 41.7\u00b0(0.26), 44.3\u00b0(0.11), 44.8\u00b0(0.13), 47.2\u00b0(0.13), 48.2\u00b0(0.13), 52.2\u00b0(0.29), 58.8\u00b0(0.1), 60.6\u00b0(0.09), 62.0\u00b0(0.13), 73.5\u00b0(0.07), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86302", "output": "4.90 5.02 11.11\n91 90 90\nBa 0.250 0.261 0.757\nBa 0.750 0.739 0.243\nSb 0.750 0.247 0.501\nSb 0.250 0.753 0.499\nSb 0.250 0.198 0.123\nSb 0.750 0.802 0.877\nAu 0.750 0.304 0.001\nAu 0.750 0.747 0.632\nAu 0.250 0.253 0.368\nAu 0.250 0.696 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Fe3WO8.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 21.1\u00b0(0.21), 30.0\u00b0(0.12), 35.4\u00b0(0.47), 37.0\u00b0(0.23), 42.9\u00b0(0.61), 46.9\u00b0(0.19), 56.6\u00b0(0.12), 62.1\u00b0(0.17), 62.5\u00b0(0.17), 78.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147152", "output": "5.98 5.98 5.98\n59 59 59\nLi 0.500 0.500 0.500\nLi 0.000 0.000 0.500\nLi 0.500 -0.000 -0.000\nLi -0.000 0.500 0.000\nFe 0.500 0.500 -0.000\nFe 0.000 0.500 0.500\nFe 0.500 0.000 0.500\nW 0.000 0.000 0.000\nO 0.258 0.258 0.258\nO 0.763 0.763 0.230\nO 0.230 0.763 0.763\nO 0.742 0.742 0.742\nO 0.763 0.230 0.763\nO 0.237 0.237 0.770\nO 0.770 0.237 0.237\nO 0.237 0.770 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCrO3.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 40.8\u00b0(0.18), 47.4\u00b0(0.4), 59.0\u00b0(0.39), 69.3\u00b0(0.22), 79.0\u00b0(0.18), 83.7\u00b0(0.05), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107788", "output": "3.83 3.83 3.83\n90 90 90\nSr 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeB.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.14), 35.5\u00b0(0.79), 43.2\u00b0(0.77), 45.4\u00b0(1.0), 48.8\u00b0(0.24), 53.1\u00b0(0.26), 57.9\u00b0(0.19), 63.4\u00b0(0.31), 74.8\u00b0(0.14), 79.0\u00b0(0.14), 79.8\u00b0(0.2), 83.9\u00b0(0.18), 87.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90869", "output": "2.93 2.93 7.75\n100 100 90\nFe 0.679 0.929 0.358\nFe 0.929 0.679 0.858\nFe 0.321 0.071 0.642\nFe 0.071 0.321 0.142\nB 0.215 0.465 0.431\nB 0.465 0.215 0.931\nB 0.785 0.535 0.569\nB 0.535 0.785 0.069"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAsPt5.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.07), 33.5\u00b0(0.31), 36.9\u00b0(0.17), 39.9\u00b0(1.0), 44.5\u00b0(0.4), 49.9\u00b0(0.08), 59.2\u00b0(0.17), 64.8\u00b0(0.14), 69.1\u00b0(0.12), 72.5\u00b0(0.14), 75.0\u00b0(0.06), 77.0\u00b0(0.08), 78.9\u00b0(0.28), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35508", "output": "4.07 4.07 7.31\n90 90 90\nTl 0.500 0.500 0.000\nAs 0.000 0.000 0.500\nPt 0.000 0.500 0.290\nPt 0.000 0.500 0.710\nPt 0.500 0.000 0.290\nPt 0.500 0.000 0.710\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCdGa4S8.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.07), 18.4\u00b0(0.2), 23.1\u00b0(0.1), 28.9\u00b0(1.0), 30.6\u00b0(0.07), 33.0\u00b0(0.05), 37.3\u00b0(0.08), 38.0\u00b0(0.09), 47.3\u00b0(0.23), 48.4\u00b0(0.41), 56.4\u00b0(0.27), 69.1\u00b0(0.07), 76.6\u00b0(0.05), 88.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172475", "output": "5.44 5.44 10.41\n90 90 90\nZn 0.500 0.500 0.500\nCd -0.000 0.000 -0.000\nGa 0.500 0.500 -0.000\nGa -0.000 0.000 0.500\nGa -0.000 0.500 0.254\nGa 0.500 0.000 0.746\nS 0.249 0.761 0.371\nS 0.739 0.275 0.860\nS 0.751 0.239 0.371\nS 0.261 0.725 0.860\nS 0.725 0.739 0.140\nS 0.239 0.249 0.629\nS 0.275 0.261 0.140\nS 0.761 0.751 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CdSn.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.27), 33.2\u00b0(1.0), 41.0\u00b0(0.09), 47.7\u00b0(0.19), 53.8\u00b0(0.14), 59.4\u00b0(0.4), 69.8\u00b0(0.12), 74.7\u00b0(0.06), 79.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193643", "output": "5.39 5.39 5.39\n60 60 60\nCa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nSn 0.500 0.500 0.500\nCd 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNi2O4.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.08), 30.6\u00b0(0.32), 36.1\u00b0(1.0), 37.7\u00b0(0.1), 43.9\u00b0(0.15), 58.1\u00b0(0.29), 63.8\u00b0(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11534", "output": "5.84 5.84 5.84\n60 60 60\nZn 0.375 0.875 0.875\nZn 0.625 0.125 0.125\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.500\nNi -0.000 0.500 0.500\nNi -0.000 0.500 0.000\nO 0.210 0.263 0.263\nO 0.237 0.290 0.737\nO 0.237 0.737 0.737\nO 0.237 0.737 0.290\nO 0.763 0.263 0.263\nO 0.763 0.263 0.710\nO 0.763 0.710 0.263\nO 0.790 0.737 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYPd2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.28), 33.9\u00b0(1.0), 42.2\u00b0(0.26), 54.5\u00b0(0.26), 59.3\u00b0(0.18), 61.3\u00b0(0.09), 71.3\u00b0(0.11), 71.9\u00b0(0.22), 84.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69219", "output": "6.24 6.24 6.24\n139 139 57\nBa 0.250 0.750 0.500\nY 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnVGa5.\nThe XRD pattern shows main peaks at: 31.8\u00b0(0.32), 33.4\u00b0(0.4), 36.5\u00b0(0.25), 39.2\u00b0(0.21), 40.6\u00b0(0.62), 41.9\u00b0(1.0), 43.2\u00b0(0.37), 44.4\u00b0(0.21), 45.7\u00b0(0.15), 46.8\u00b0(0.75), 50.3\u00b0(0.35), 53.6\u00b0(0.13), 70.1\u00b0(0.13), 77.4\u00b0(0.15), 85.2\u00b0(0.23), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119492", "output": "8.89 8.89 2.68\n90 90 89\nMn 0.822 0.178 0.500\nMn 0.178 0.822 0.500\nV 0.320 0.320 0.500\nV 0.680 0.680 0.500\nGa 0.939 0.705 0.000\nGa 0.061 0.295 0.000\nGa 0.435 0.795 0.000\nGa 0.565 0.205 0.000\nGa 0.205 0.565 0.000\nGa 0.795 0.435 0.000\nGa 0.295 0.061 0.000\nGa 0.705 0.939 0.000\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sb2Au3.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 16.9\u00b0(0.15), 18.4\u00b0(0.66), 24.8\u00b0(0.09), 26.5\u00b0(0.12), 31.3\u00b0(0.23), 33.4\u00b0(0.61), 34.2\u00b0(0.24), 37.2\u00b0(0.65), 37.6\u00b0(0.13), 38.2\u00b0(0.36), 39.4\u00b0(0.27), 47.7\u00b0(0.3), 51.0\u00b0(0.1), 59.2\u00b0(0.23), 66.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2937", "output": "8.02 8.02 8.02\n45 45 45\nK 0.500 0.500 0.500\nK 0.921 0.921 0.921\nK 0.079 0.079 0.079\nSb 0.239 0.239 0.239\nSb 0.761 0.761 0.761\nAu 0.500 0.000 0.500\nAu -0.000 0.500 0.500\nAu 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSn2Rh.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.13), 27.3\u00b0(0.23), 29.7\u00b0(0.07), 31.1\u00b0(0.54), 32.5\u00b0(1.0), 34.5\u00b0(0.46), 36.4\u00b0(0.36), 37.3\u00b0(0.21), 39.3\u00b0(0.51), 42.2\u00b0(0.18), 42.7\u00b0(0.08), 45.3\u00b0(0.15), 46.2\u00b0(0.1), 50.3\u00b0(0.13), 53.5\u00b0(0.09), 54.7\u00b0(0.22), 55.3\u00b0(0.13), 59.0\u00b0(0.12), 62.2\u00b0(0.08), 67.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164084", "output": "4.58 8.91 9.64\n90 90 104\nCe 0.296 0.593 0.750\nCe 0.704 0.407 0.250\nCe 0.500 -0.000 0.500\nCe 0.500 -0.000 0.000\nSn 0.301 0.602 0.410\nSn 0.699 0.398 0.590\nSn 0.699 0.398 0.910\nSn 0.301 0.602 0.090\nSn 0.089 0.178 0.750\nSn 0.911 0.822 0.250\nSn 0.926 0.853 0.750\nSn 0.074 0.147 0.250\nRh 0.145 0.290 0.494\nRh 0.855 0.710 0.506\nRh 0.855 0.710 0.994\nRh 0.145 0.290 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2WCl.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 24.8\u00b0(0.42), 32.2\u00b0(0.4), 34.6\u00b0(0.34), 37.5\u00b0(0.07), 41.1\u00b0(0.55), 46.2\u00b0(0.18), 48.0\u00b0(0.14), 50.3\u00b0(0.14), 50.8\u00b0(0.07), 53.2\u00b0(0.2), 61.0\u00b0(0.07), 61.5\u00b0(0.13), 67.5\u00b0(0.06), 71.1\u00b0(0.1), 73.1\u00b0(0.08), 76.8\u00b0(0.07), 78.1\u00b0(0.07), 82.1\u00b0(0.14), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68527", "output": "2.78 2.78 7.19\n90 90 90\nBe 0.000 0.000 0.236\nBe 0.000 0.000 0.764\nW 0.500 0.500 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3CI5.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.15), 10.1\u00b0(0.15), 19.5\u00b0(0.08), 24.0\u00b0(0.11), 24.7\u00b0(0.16), 26.6\u00b0(0.1), 27.7\u00b0(1.0), 28.7\u00b0(0.86), 29.0\u00b0(0.88), 30.2\u00b0(0.1), 33.9\u00b0(0.08), 34.3\u00b0(0.09), 35.3\u00b0(0.09), 39.8\u00b0(0.42), 41.0\u00b0(0.47), 49.2\u00b0(0.14), 50.6\u00b0(0.24), 57.3\u00b0(0.13), 64.5\u00b0(0.12), 66.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159101", "output": "11.51 9.71 7.96\n74 70 54\nLa 0.815 0.045 0.386\nLa 0.921 0.804 0.972\nLa 0.079 0.196 0.028\nLa 0.230 0.731 0.107\nLa 0.770 0.269 0.893\nLa 0.185 0.955 0.614\nC 0.041 0.990 0.912\nC 0.959 0.010 0.088\nI 0.187 0.438 0.094\nI 0.529 0.384 0.268\nI 0.904 0.293 0.453\nI 0.371 0.909 0.177\nI 0.629 0.091 0.823\nI 0.471 0.616 0.732\nI 0.718 0.809 0.361\nI 0.282 0.191 0.639\nI 0.813 0.562 0.906\nI 0.096 0.707 0.547"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaFeSeO.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.22), 19.2\u00b0(1.0), 24.1\u00b0(0.2), 27.5\u00b0(0.73), 28.5\u00b0(0.15), 30.2\u00b0(0.55), 31.5\u00b0(0.19), 34.8\u00b0(0.42), 38.1\u00b0(0.46), 39.1\u00b0(0.17), 39.4\u00b0(0.26), 41.3\u00b0(0.2), 44.6\u00b0(0.29), 46.7\u00b0(0.26), 47.3\u00b0(0.12), 50.6\u00b0(0.21), 52.7\u00b0(0.11), 54.5\u00b0(0.25), 60.1\u00b0(0.16), 68.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159875", "output": "3.61 7.37 5.91\n90 90 90\nNa 0.000 0.286 0.123\nNa 0.000 0.714 0.623\nFe 0.500 0.893 0.026\nFe 0.500 0.107 0.526\nSe 0.000 0.691 0.134\nSe 0.000 0.309 0.634\nO 0.500 0.099 0.208\nO 0.500 0.901 0.708"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3PbC.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 27.3\u00b0(0.22), 31.6\u00b0(0.74), 35.4\u00b0(0.6), 45.2\u00b0(0.51), 48.2\u00b0(0.3), 53.6\u00b0(0.11), 56.2\u00b0(0.2), 58.7\u00b0(0.14), 65.9\u00b0(0.09), 68.2\u00b0(0.18), 74.9\u00b0(0.25), 77.1\u00b0(0.13), 83.6\u00b0(0.19), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17890", "output": "5.67 5.67 5.67\n90 90 90\nTb 0.000 0.500 0.500\nTb 0.500 0.500 0.000\nTb 0.500 0.000 0.500\nPb 0.500 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaRu2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.34), 40.8\u00b0(1.0), 48.3\u00b0(0.18), 59.1\u00b0(0.17), 65.0\u00b0(0.07), 74.3\u00b0(0.32), 79.7\u00b0(0.06), 88.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193698", "output": "4.42 4.42 4.42\n60 60 60\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750\nMg -0.000 0.000 -0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiV3O8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.39), 18.6\u00b0(1.0), 35.6\u00b0(0.16), 36.0\u00b0(0.38), 37.8\u00b0(0.06), 43.7\u00b0(0.85), 57.5\u00b0(0.07), 63.0\u00b0(0.25), 63.9\u00b0(0.24), 80.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116845", "output": "5.90 5.90 5.90\n59 59 59\nLi 0.874 0.874 0.874\nLi 0.126 0.126 0.126\nTi 0.500 0.500 0.500\nV -0.000 0.500 0.500\nV 0.500 0.000 0.500\nV 0.500 0.500 0.000\nO 0.739 0.739 0.739\nO 0.739 0.739 0.281\nO 0.739 0.281 0.739\nO 0.281 0.739 0.739\nO 0.719 0.261 0.261\nO 0.261 0.719 0.261\nO 0.261 0.261 0.719\nO 0.261 0.261 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn3O4.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.79), 21.5\u00b0(0.23), 29.0\u00b0(0.2), 33.2\u00b0(0.19), 35.3\u00b0(0.09), 35.7\u00b0(0.11), 36.4\u00b0(1.0), 39.7\u00b0(0.96), 43.1\u00b0(0.74), 43.9\u00b0(0.72), 60.0\u00b0(0.31), 60.6\u00b0(0.48), 63.2\u00b0(0.42), 69.8\u00b0(0.08), 77.3\u00b0(0.29), 85.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112401", "output": "5.15 6.19 5.15\n92 106 92\nLi 0.500 0.250 0.000\nLi 0.500 0.750 0.000\nMn 0.000 0.750 0.500\nMn -0.000 0.500 -0.000\nMn 0.500 0.500 0.500\nMn 0.000 0.250 0.500\nMn -0.000 0.000 -0.000\nMn 0.500 0.000 0.500\nO 0.754 0.017 0.254\nO 0.754 0.517 0.254\nO 0.246 0.483 0.746\nO 0.246 0.983 0.746\nO 0.754 0.250 0.746\nO 0.754 0.750 0.746\nO 0.246 0.250 0.254\nO 0.246 0.750 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCoGe.\nThe XRD pattern shows main peaks at: 35.4\u00b0(0.11), 44.0\u00b0(0.77), 44.3\u00b0(1.0), 58.0\u00b0(0.17), 64.2\u00b0(0.23), 75.0\u00b0(0.06), 81.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148831", "output": "4.09 4.09 5.06\n90 90 119\nCr 0.000 0.000 0.000\nCr 0.000 0.000 0.500\nCo 0.333 0.667 0.250\nCo 0.667 0.333 0.750\nGe 0.333 0.667 0.750\nGe 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se2S6.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.3\u00b0(0.48), 7.9\u00b0(0.09), 13.3\u00b0(0.2), 32.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29013", "output": "3.23 3.23 33.37\n89 90 119\nMo 0.667 0.333 0.281\nW 0.333 0.666 0.094\nW 0.333 0.667 0.467\nW 0.667 0.334 0.661\nSe 0.334 0.667 0.713\nSe 0.334 0.667 0.610\nS 0.333 0.667 0.327\nS 0.666 0.333 0.047\nS 0.667 0.334 0.420\nS 0.666 0.333 0.141\nS 0.667 0.334 0.514\nS 0.333 0.667 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UB4Os.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.74), 31.0\u00b0(0.82), 38.1\u00b0(0.21), 40.1\u00b0(1.0), 46.1\u00b0(0.28), 49.8\u00b0(0.05), 51.1\u00b0(0.15), 56.5\u00b0(0.06), 60.9\u00b0(0.27), 62.3\u00b0(0.13), 65.5\u00b0(0.1), 68.1\u00b0(0.19), 71.0\u00b0(0.08), 76.5\u00b0(0.12), 84.6\u00b0(0.12), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151074", "output": "5.96 5.96 3.58\n90 90 104\nU 0.700 0.300 0.000\nU 0.300 0.700 0.000\nB 0.616 0.937 0.500\nB 0.384 0.063 0.500\nB 0.063 0.384 0.500\nB 0.937 0.616 0.500\nB 0.619 0.619 0.500\nB 0.381 0.381 0.500\nB 0.907 0.093 0.500\nB 0.093 0.907 0.500\nOs 0.810 0.810 0.000\nOs 0.190 0.190 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgCl3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.19), 24.7\u00b0(1.0), 30.4\u00b0(0.11), 35.3\u00b0(0.75), 43.6\u00b0(0.46), 50.7\u00b0(0.46), 57.3\u00b0(0.06), 63.3\u00b0(0.17), 74.6\u00b0(0.08), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36895", "output": "5.09 5.09 5.09\n90 90 90\nRb 1.000 0.998 0.012\nAg 0.500 0.498 0.512\nCl -0.000 0.498 0.512\nCl 0.500 0.498 0.012\nCl 0.500 0.998 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiB2W2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.29), 30.6\u00b0(0.18), 34.1\u00b0(0.52), 39.3\u00b0(0.34), 42.8\u00b0(1.0), 47.2\u00b0(0.14), 47.7\u00b0(0.13), 50.6\u00b0(0.14), 57.4\u00b0(0.13), 63.5\u00b0(0.12), 68.0\u00b0(0.08), 69.1\u00b0(0.07), 71.8\u00b0(0.12), 72.6\u00b0(0.1), 73.7\u00b0(0.21), 74.3\u00b0(0.16), 77.4\u00b0(0.07), 85.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92747", "output": "3.21 4.53 4.53\n60 69 69\nNi 0.000 0.000 0.000\nB 0.500 0.299 0.701\nB 0.500 0.701 0.299\nW 0.201 0.299 0.299\nW 0.799 0.701 0.701"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.79), 27.9\u00b0(0.56), 30.1\u00b0(1.0), 38.9\u00b0(0.34), 46.9\u00b0(0.66), 50.7\u00b0(0.66), 54.7\u00b0(0.1), 55.5\u00b0(0.42), 56.7\u00b0(0.16), 62.5\u00b0(0.05), 71.6\u00b0(0.23), 76.6\u00b0(0.13), 80.3\u00b0(0.17), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79624", "output": "3.87 3.87 6.40\n90 90 119\nGa 0.333 0.667 0.500\nGa 0.667 0.333 1.000\nP 0.333 0.667 0.126\nP 0.667 0.333 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBe2N2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.23), 22.1\u00b0(0.75), 30.7\u00b0(1.0), 31.5\u00b0(0.31), 38.1\u00b0(0.52), 42.7\u00b0(0.14), 45.1\u00b0(0.15), 48.6\u00b0(0.19), 50.3\u00b0(0.18), 50.8\u00b0(0.26), 54.0\u00b0(0.14), 55.6\u00b0(0.21), 63.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11068", "output": "5.68 5.68 5.84\n119 119 90\nBa 0.750 0.750 0.500\nBa 0.250 0.250 0.500\nBe 0.629 0.129 -0.000\nBe 0.871 0.629 -0.000\nBe 0.129 0.371 0.000\nBe 0.371 0.871 0.000\nN 0.334 0.166 0.000\nN 0.166 0.666 0.000\nN 0.666 0.834 -0.000\nN 0.834 0.334 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2P.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.21), 23.5\u00b0(0.31), 27.8\u00b0(0.3), 28.5\u00b0(0.35), 30.7\u00b0(0.11), 31.6\u00b0(1.0), 38.5\u00b0(0.42), 39.6\u00b0(0.4), 42.5\u00b0(0.16), 43.0\u00b0(0.23), 46.9\u00b0(0.17), 48.0\u00b0(0.26), 50.6\u00b0(0.35), 51.5\u00b0(0.33), 57.6\u00b0(0.19), 58.6\u00b0(0.29), 65.9\u00b0(0.1), 79.1\u00b0(0.15), 79.7\u00b0(0.09), 85.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135475", "output": "3.79 2.83 6.86\n90 57 90\nAl 0.104 0.000 -0.171\nAl -0.066 0.000 0.490\nP 0.361 0.000 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmTmRu2.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.05), 37.3\u00b0(1.0), 53.7\u00b0(0.16), 67.2\u00b0(0.34), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100224", "output": "4.82 4.82 4.82\n59 60 59\nPm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCeF6.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.43), 24.8\u00b0(0.32), 27.7\u00b0(1.0), 35.0\u00b0(0.08), 43.6\u00b0(0.53), 44.9\u00b0(0.64), 49.9\u00b0(0.07), 50.6\u00b0(0.33), 52.4\u00b0(0.17), 64.4\u00b0(0.19), 68.4\u00b0(0.15), 69.4\u00b0(0.08), 70.5\u00b0(0.13), 80.2\u00b0(0.06), 81.0\u00b0(0.16), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102731", "output": "4.15 4.15 7.31\n90 90 120\nLa 0.668 0.332 0.000\nCe 0.332 0.668 0.500\nF 0.001 0.999 0.000\nF 0.999 0.001 0.500\nF 0.666 0.334 0.669\nF 0.333 0.667 0.828\nF 0.333 0.667 0.172\nF 0.666 0.334 0.331"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ge.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.9\u00b0(0.52), 41.3\u00b0(0.68), 48.8\u00b0(0.48), 51.2\u00b0(0.13), 59.8\u00b0(0.11), 65.8\u00b0(0.2), 67.8\u00b0(0.16), 75.3\u00b0(0.21), 80.7\u00b0(0.15), 89.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40434", "output": "4.37 4.37 4.37\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Sb.\nThe XRD pattern shows main peaks at: 21.4\u00b0(1.0), 26.8\u00b0(0.46), 34.5\u00b0(0.82), 37.4\u00b0(0.19), 37.7\u00b0(0.19), 43.5\u00b0(0.1), 46.6\u00b0(0.23), 52.1\u00b0(0.11), 55.2\u00b0(0.06), 58.4\u00b0(0.07), 59.9\u00b0(0.18), 65.4\u00b0(0.1), 65.9\u00b0(0.09), 68.5\u00b0(0.09), 73.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120311", "output": "4.81 3.33 4.77\n90 119 90\nLi -0.200 0.000 -0.200\nLi 0.133 0.000 0.466\nSb 0.467 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeRe.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 22.1\u00b0(0.26), 31.5\u00b0(0.34), 35.4\u00b0(0.25), 40.4\u00b0(0.19), 43.6\u00b0(0.28), 45.2\u00b0(0.12), 48.1\u00b0(0.06), 49.4\u00b0(0.07), 50.9\u00b0(0.06), 52.1\u00b0(0.18), 58.6\u00b0(0.07), 62.2\u00b0(0.06), 64.6\u00b0(0.17), 71.4\u00b0(0.07), 74.8\u00b0(0.05), 80.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74864", "output": "5.68 5.68 2.43\n90 90 90\nNa 0.500 0.000 0.000\nNa 0.000 0.500 0.000\nBe 0.000 0.000 0.500\nRe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.7), 25.1\u00b0(0.43), 31.9\u00b0(0.36), 35.9\u00b0(1.0), 38.0\u00b0(0.1), 43.6\u00b0(0.1), 46.8\u00b0(0.12), 53.8\u00b0(0.47), 56.2\u00b0(0.5), 57.6\u00b0(0.07), 62.5\u00b0(0.16), 68.5\u00b0(0.11), 70.2\u00b0(0.12), 81.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93486", "output": "3.27 7.35 3.27\n102 59 102\nV 0.604 0.812 0.604\nV 0.396 0.188 0.396\nO 0.298 0.895 0.298\nO 0.702 0.105 0.702\nF 0.114 0.341 0.114\nF 0.886 0.659 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTe2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.21), 21.9\u00b0(0.13), 22.6\u00b0(0.07), 24.6\u00b0(1.0), 29.3\u00b0(0.45), 31.0\u00b0(0.08), 33.8\u00b0(0.29), 37.7\u00b0(0.28), 38.7\u00b0(0.49), 43.2\u00b0(0.14), 46.2\u00b0(0.12), 49.2\u00b0(0.21), 52.1\u00b0(0.07), 59.3\u00b0(0.16), 60.3\u00b0(0.08), 61.8\u00b0(0.17), 63.4\u00b0(0.09), 65.7\u00b0(0.07), 66.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128425", "output": "4.82 4.66 6.48\n90 76 118\nLa 0.000 0.333 0.333\nTe 0.244 -0.045 0.601\nTe 0.756 0.711 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCu2HgS4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.28), 22.8\u00b0(0.06), 28.2\u00b0(1.0), 29.7\u00b0(0.15), 32.4\u00b0(0.14), 33.3\u00b0(0.06), 37.4\u00b0(0.15), 46.5\u00b0(0.19), 47.1\u00b0(0.36), 55.3\u00b0(0.3), 56.4\u00b0(0.14), 67.9\u00b0(0.06), 76.0\u00b0(0.11), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155459", "output": "6.65 6.65 6.65\n130 130 71\nTi 0.500 0.500 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nHg -0.000 -0.000 -0.000\nS 0.863 0.408 0.000\nS 0.408 0.863 0.000\nS 0.592 0.592 0.455\nS 0.137 0.137 0.545"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Te2Se2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.17), 29.1\u00b0(0.24), 29.6\u00b0(0.42), 30.7\u00b0(1.0), 31.3\u00b0(1.0), 32.5\u00b0(0.16), 36.3\u00b0(0.19), 38.8\u00b0(0.24), 39.9\u00b0(0.31), 40.7\u00b0(0.29), 47.0\u00b0(0.48), 48.8\u00b0(0.28), 52.3\u00b0(0.22), 53.3\u00b0(0.21), 55.3\u00b0(0.1), 55.7\u00b0(0.11), 57.2\u00b0(0.12), 58.1\u00b0(0.12), 60.4\u00b0(0.12), 64.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102175", "output": "7.13 7.13 6.78\n63 63 30\nTi 0.253 0.253 0.810\nTi 0.747 0.747 0.190\nTi 0.000 0.000 0.000\nTe 0.368 0.368 0.316\nTe 0.632 0.632 0.684\nSe 0.114 0.114 0.216\nSe 0.886 0.886 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2NbFe3O8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 36.3\u00b0(0.53), 38.0\u00b0(0.17), 44.2\u00b0(0.51), 64.2\u00b0(0.33), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43433", "output": "5.80 5.80 5.80\n60 60 60\nLi 0.124 0.124 0.124\nLi 0.876 0.876 0.876\nNb 0.500 0.500 0.500\nFe 0.000 0.500 0.500\nFe 0.500 0.000 0.500\nFe 0.500 0.500 0.000\nO 0.265 0.265 0.265\nO 0.253 0.253 0.723\nO 0.253 0.723 0.253\nO 0.723 0.253 0.253\nO 0.277 0.747 0.747\nO 0.747 0.277 0.747\nO 0.747 0.747 0.277\nO 0.735 0.735 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaCoF6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.15), 30.4\u00b0(1.0), 37.5\u00b0(0.28), 43.5\u00b0(0.46), 54.0\u00b0(0.35), 63.3\u00b0(0.26), 79.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24375", "output": "5.88 5.88 5.88\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nF 0.775 0.775 0.225\nF 0.775 0.225 0.775\nF 0.225 0.775 0.225\nF 0.775 0.225 0.225\nF 0.225 0.225 0.775\nF 0.225 0.775 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNO3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.08), 22.8\u00b0(0.16), 23.8\u00b0(0.14), 24.7\u00b0(0.17), 29.2\u00b0(1.0), 30.9\u00b0(0.21), 33.8\u00b0(0.43), 36.0\u00b0(0.18), 40.0\u00b0(0.37), 40.5\u00b0(0.3), 46.5\u00b0(0.13), 50.3\u00b0(0.21), 51.8\u00b0(0.09), 53.3\u00b0(0.09), 57.7\u00b0(0.13), 58.6\u00b0(0.08), 61.1\u00b0(0.07), 68.1\u00b0(0.07), 69.4\u00b0(0.1), 71.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11136", "output": "4.91 5.30 5.78\n90 90 90\nRb 0.596 0.500 0.000\nRb 0.404 0.000 0.500\nN 0.010 0.000 0.000\nN 0.990 0.500 0.500\nO 0.881 0.000 0.190\nO 0.881 0.000 0.810\nO 0.731 0.500 0.500\nO 0.269 0.000 0.000\nO 0.119 0.500 0.310\nO 0.119 0.500 0.690"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VI5.\nThe XRD pattern shows main peaks at: 10.1\u00b0(1.0), 13.6\u00b0(0.35), 17.0\u00b0(0.06), 19.8\u00b0(0.14), 20.2\u00b0(0.07), 26.5\u00b0(0.45), 27.4\u00b0(0.15), 29.3\u00b0(0.13), 30.5\u00b0(0.19), 31.9\u00b0(0.27), 33.6\u00b0(0.09), 41.5\u00b0(0.15), 43.7\u00b0(0.06), 47.9\u00b0(0.12), 50.1\u00b0(0.08), 51.4\u00b0(0.09), 52.1\u00b0(0.06), 58.3\u00b0(0.1), 59.8\u00b0(0.06), 72.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185452", "output": "6.50 8.78 8.78\n90 90 90\nV 0.833 -0.000 0.500\nI 0.724 -0.000 0.212\nI 0.724 0.712 0.500\nI 0.724 0.288 0.500\nI 0.214 -0.000 0.500\nI 0.724 -0.000 0.788"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.53), 29.1\u00b0(1.0), 35.9\u00b0(0.16), 41.7\u00b0(0.17), 46.8\u00b0(0.22), 51.6\u00b0(0.39), 60.4\u00b0(0.12), 64.4\u00b0(0.06), 68.4\u00b0(0.17), 83.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171302", "output": "6.13 4.34 6.13\n90 90 90\nBa 0.250 -0.000 0.250\nBa 0.750 0.000 0.750\nMg 0.750 0.500 0.250\nMg 0.250 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2OsCl.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 27.0\u00b0(0.43), 29.7\u00b0(0.31), 32.7\u00b0(0.98), 40.6\u00b0(0.26), 42.5\u00b0(0.28), 44.8\u00b0(0.22), 51.1\u00b0(0.29), 51.4\u00b0(0.31), 60.5\u00b0(0.09), 61.7\u00b0(0.09), 63.5\u00b0(0.08), 64.4\u00b0(0.07), 68.6\u00b0(0.12), 71.6\u00b0(0.2), 72.5\u00b0(0.09), 76.5\u00b0(0.09), 79.2\u00b0(0.08), 84.4\u00b0(0.16), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74909", "output": "3.01 3.01 6.61\n90 90 90\nBe 0.000 0.000 0.008\nBe 0.500 0.500 0.212\nOs 0.500 0.500 0.891\nCl 0.000 0.000 0.389"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTeRu.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.55), 29.1\u00b0(0.08), 41.6\u00b0(1.0), 49.2\u00b0(0.27), 60.3\u00b0(0.16), 75.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109426", "output": "4.34 4.34 4.34\n60 60 60\nTi 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaCrF6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.28), 21.4\u00b0(0.11), 30.5\u00b0(1.0), 37.6\u00b0(0.34), 43.7\u00b0(0.86), 54.2\u00b0(0.31), 63.5\u00b0(0.44), 80.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26510", "output": "5.86 5.86 5.86\n60 60 59\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nF 0.232 0.768 0.768\nF 0.232 0.768 0.232\nF 0.768 0.232 0.768\nF 0.232 0.232 0.768\nF 0.768 0.232 0.232\nF 0.768 0.768 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2O4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 37.0\u00b0(0.28), 38.4\u00b0(0.08), 44.7\u00b0(0.55), 45.1\u00b0(0.28), 49.3\u00b0(0.08), 59.4\u00b0(0.07), 64.7\u00b0(0.07), 65.4\u00b0(0.31), 82.3\u00b0(0.07), 83.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47888", "output": "5.71 5.71 5.71\n59 60 90\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.000\nMn 0.000 0.500 0.500\nMn -0.000 0.000 0.500\nMn 0.000 0.000 0.000\nMn 0.500 0.000 0.000\nO 0.242 0.762 0.019\nO 0.241 0.214 0.027\nO 0.241 0.767 0.473\nO 0.219 0.238 0.519\nO 0.781 0.762 0.481\nO 0.759 0.233 0.527\nO 0.759 0.786 0.973\nO 0.758 0.238 -0.019"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePb3.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 36.8\u00b0(0.47), 53.0\u00b0(0.34), 63.1\u00b0(0.39), 66.2\u00b0(0.13), 78.2\u00b0(0.06), 86.8\u00b0(0.19), 89.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126372", "output": "4.89 4.89 4.89\n90 90 90\nCe 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSCl6O.\nThe XRD pattern shows main peaks at: 8.7\u00b0(0.33), 13.3\u00b0(0.42), 15.8\u00b0(0.25), 16.8\u00b0(0.98), 17.3\u00b0(0.16), 18.3\u00b0(0.4), 22.3\u00b0(0.26), 23.6\u00b0(0.18), 24.3\u00b0(0.18), 25.2\u00b0(0.58), 26.7\u00b0(1.0), 28.7\u00b0(0.34), 31.7\u00b0(0.49), 32.6\u00b0(0.75), 33.0\u00b0(0.5), 35.1\u00b0(0.36), 36.6\u00b0(0.75), 48.4\u00b0(0.27), 49.2\u00b0(0.16), 55.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31842", "output": "6.14 7.60 10.77\n107 91 112\nTi 0.929 0.761 0.854\nTi 0.071 0.239 0.146\nS 0.363 0.014 0.304\nS 0.637 0.986 0.696\nCl 0.181 0.673 0.942\nCl 0.957 0.188 0.668\nCl 0.819 0.327 0.058\nCl 0.208 0.118 0.935\nCl 0.041 0.725 0.655\nCl 0.404 0.522 0.196\nCl 0.546 0.767 0.507\nCl 0.792 0.882 0.065\nCl 0.454 0.233 0.493\nCl 0.043 0.812 0.332\nCl 0.596 0.478 0.804\nCl 0.959 0.275 0.345\nO 0.693 0.897 0.789\nO 0.307 0.103 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNiSnRh.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.13), 41.3\u00b0(1.0), 59.8\u00b0(0.17), 75.2\u00b0(0.37), 89.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106348", "output": "4.38 4.38 4.38\n60 59 59\nMn 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nSn 0.500 0.500 0.500\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuIn.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.2), 31.6\u00b0(0.12), 32.3\u00b0(0.33), 33.0\u00b0(1.0), 38.1\u00b0(0.64), 41.6\u00b0(0.06), 54.5\u00b0(0.23), 55.4\u00b0(0.2), 64.8\u00b0(0.13), 65.6\u00b0(0.24), 69.2\u00b0(0.11), 81.4\u00b0(0.05), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102690", "output": "3.31 3.31 5.86\n73 73 60\nPu 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSb2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.07), 24.9\u00b0(0.17), 28.2\u00b0(0.12), 29.9\u00b0(0.52), 32.5\u00b0(1.0), 34.5\u00b0(0.45), 41.2\u00b0(0.55), 43.6\u00b0(0.09), 48.1\u00b0(0.2), 58.5\u00b0(0.1), 59.9\u00b0(0.09), 68.5\u00b0(0.29), 71.0\u00b0(0.1), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151718", "output": "4.42 4.42 18.35\n90 90 91\nNd 0.141 0.141 0.390\nNd 0.359 0.359 0.890\nNd 0.641 0.641 0.110\nNd 0.859 0.859 0.610\nSb 0.137 0.137 0.064\nSb 0.363 0.363 0.564\nSb 0.637 0.637 0.436\nSb 0.863 0.863 0.936\nSb 0.625 0.125 0.250\nSb 0.875 0.375 0.750\nSb 0.375 0.875 0.750\nSb 0.125 0.625 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InNiAs.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.51), 40.6\u00b0(1.0), 48.1\u00b0(0.24), 58.8\u00b0(0.17), 64.7\u00b0(0.11), 73.9\u00b0(0.31), 79.3\u00b0(0.08), 88.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75559", "output": "4.44 4.44 4.44\n60 60 60\nIn 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErNi.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.39), 30.2\u00b0(0.83), 30.9\u00b0(0.24), 33.8\u00b0(1.0), 36.1\u00b0(0.84), 37.9\u00b0(0.9), 42.4\u00b0(0.68), 42.9\u00b0(0.37), 43.5\u00b0(0.5), 56.2\u00b0(0.25), 57.8\u00b0(0.48), 62.8\u00b0(0.25), 66.6\u00b0(0.16), 70.7\u00b0(0.11), 73.6\u00b0(0.32), 79.0\u00b0(0.11), 80.7\u00b0(0.15), 82.2\u00b0(0.15), 82.9\u00b0(0.18), 86.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92229", "output": "4.16 5.33 6.88\n90 90 90\nEr 0.750 0.865 0.819\nEr 0.250 0.135 0.181\nEr 0.250 0.365 0.681\nEr 0.750 0.635 0.319\nNi 0.250 0.867 0.538\nNi 0.750 0.133 0.462\nNi 0.750 0.367 0.962\nNi 0.250 0.633 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZn2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.14), 20.3\u00b0(0.09), 34.4\u00b0(0.31), 40.3\u00b0(1.0), 41.3\u00b0(0.2), 45.2\u00b0(0.05), 54.8\u00b0(0.15), 61.6\u00b0(0.16), 74.6\u00b0(0.14), 76.2\u00b0(0.12), 76.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94397", "output": "5.21 5.21 4.37\n90 90 120\nMg 0.667 0.333 0.500\nMg 0.333 0.667 0.500\nZn 0.000 0.311 0.000\nZn 0.689 0.689 0.000\nZn 0.311 0.000 0.000\nZn 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4HfV.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.16), 18.4\u00b0(0.07), 26.1\u00b0(0.21), 30.7\u00b0(1.0), 32.1\u00b0(0.46), 37.2\u00b0(0.07), 46.0\u00b0(0.09), 49.0\u00b0(0.34), 53.6\u00b0(0.31), 63.1\u00b0(0.12), 63.9\u00b0(0.19), 75.5\u00b0(0.21), 79.3\u00b0(0.05), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64112", "output": "6.84 6.84 6.84\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nHf 0.250 0.250 0.250\nV 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pt.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.2), 29.2\u00b0(1.0), 32.1\u00b0(0.73), 37.2\u00b0(0.22), 43.9\u00b0(0.83), 46.0\u00b0(0.08), 48.0\u00b0(0.21), 49.9\u00b0(0.44), 60.6\u00b0(0.13), 62.2\u00b0(0.23), 63.9\u00b0(0.1), 67.1\u00b0(0.08), 71.8\u00b0(0.23), 74.8\u00b0(0.21), 76.3\u00b0(0.13), 79.3\u00b0(0.25), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151179", "output": "6.84 6.84 6.84\n90 90 90\nBi 0.370 0.370 0.370\nBi 0.130 0.630 0.870\nBi 0.630 0.870 0.130\nBi 0.870 0.130 0.630\nBi 0.630 0.630 0.630\nBi 0.870 0.370 0.130\nBi 0.370 0.130 0.870\nBi 0.130 0.870 0.370\nPt 0.000 0.000 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyFe2SiC.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.07), 21.5\u00b0(0.07), 25.3\u00b0(0.15), 26.5\u00b0(0.09), 28.6\u00b0(0.12), 31.6\u00b0(0.21), 35.2\u00b0(0.34), 36.9\u00b0(1.0), 37.7\u00b0(0.4), 43.9\u00b0(0.21), 48.7\u00b0(0.17), 51.9\u00b0(0.06), 54.5\u00b0(0.19), 59.2\u00b0(0.07), 61.1\u00b0(0.08), 62.6\u00b0(0.15), 66.0\u00b0(0.16), 67.6\u00b0(0.14), 69.1\u00b0(0.08), 83.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86140", "output": "3.74 5.55 6.73\n90 90 109\nDy 0.949 0.898 0.250\nDy 0.051 0.102 0.750\nFe 0.665 0.330 0.062\nFe 0.335 0.670 0.562\nFe 0.665 0.330 0.438\nFe 0.335 0.670 0.938\nSi 0.229 0.459 0.250\nSi 0.771 0.541 0.750\nC 0.500 0.000 0.000\nC 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuIn.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.3), 34.7\u00b0(1.0), 35.9\u00b0(0.22), 47.1\u00b0(0.16), 52.4\u00b0(0.23), 63.7\u00b0(0.19), 64.4\u00b0(0.16), 65.1\u00b0(0.22), 86.9\u00b0(0.07), 87.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127072", "output": "3.49 3.49 5.01\n90 90 119\nLu 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSi2W.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.5), 27.2\u00b0(0.91), 35.3\u00b0(0.31), 42.1\u00b0(1.0), 45.3\u00b0(0.15), 50.7\u00b0(0.2), 56.0\u00b0(0.16), 58.5\u00b0(0.27), 63.6\u00b0(0.09), 68.0\u00b0(0.15), 70.4\u00b0(0.15), 74.6\u00b0(0.07), 79.0\u00b0(0.06), 81.4\u00b0(0.11), 85.5\u00b0(0.08), 89.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71787", "output": "4.74 4.74 4.74\n135 135 64\nBe 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nW 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4BiPb.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.4), 29.6\u00b0(1.0), 30.9\u00b0(0.28), 44.3\u00b0(0.2), 47.1\u00b0(0.38), 51.6\u00b0(0.32), 58.2\u00b0(0.08), 60.6\u00b0(0.14), 61.4\u00b0(0.11), 70.3\u00b0(0.1), 72.5\u00b0(0.22), 76.0\u00b0(0.05), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64440", "output": "7.08 7.08 7.08\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nBi 0.250 0.250 0.250\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2RuCl6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.18), 18.3\u00b0(0.28), 25.9\u00b0(1.0), 31.9\u00b0(0.6), 37.0\u00b0(0.58), 41.6\u00b0(0.17), 45.7\u00b0(0.44), 53.3\u00b0(0.37), 60.2\u00b0(0.21), 63.5\u00b0(0.19), 66.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157810", "output": "6.87 6.87 6.87\n59 59 60\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nCl 0.759 0.241 0.241\nCl 0.241 0.759 0.241\nCl 0.759 0.759 0.241\nCl 0.759 0.241 0.759\nCl 0.241 0.759 0.759\nCl 0.241 0.241 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlBr.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 27.5\u00b0(0.46), 33.1\u00b0(0.82), 33.6\u00b0(0.56), 38.4\u00b0(0.18), 43.6\u00b0(0.76), 47.9\u00b0(0.21), 51.6\u00b0(0.16), 56.7\u00b0(0.06), 59.5\u00b0(0.22), 60.4\u00b0(0.11), 66.5\u00b0(0.21), 67.3\u00b0(0.22), 69.5\u00b0(0.1), 76.3\u00b0(0.15), 79.5\u00b0(0.1), 80.3\u00b0(0.09), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117633", "output": "5.41 5.41 3.24\n90 90 120\nBe 0.000 0.000 0.000\nTl 0.667 0.333 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3ErBr6.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.23), 15.1\u00b0(0.12), 15.8\u00b0(0.26), 17.7\u00b0(0.18), 20.6\u00b0(0.15), 24.1\u00b0(0.09), 26.6\u00b0(0.12), 27.9\u00b0(0.45), 32.3\u00b0(1.0), 46.3\u00b0(0.46), 57.6\u00b0(0.2), 58.0\u00b0(0.07), 67.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102198", "output": "6.80 6.80 6.76\n80 80 119\nLi 0.672 0.328 0.000\nLi 0.333 0.667 -0.000\nLi 0.838 0.162 0.500\nEr 0.002 0.998 -0.000\nBr 0.424 0.081 0.760\nBr 0.075 0.409 0.748\nBr 0.591 0.925 0.252\nBr 0.919 0.576 0.240\nBr 0.742 0.751 0.756\nBr 0.249 0.258 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2O5.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.18), 24.1\u00b0(1.0), 26.5\u00b0(0.7), 28.5\u00b0(0.55), 29.5\u00b0(0.94), 32.9\u00b0(0.38), 35.2\u00b0(0.35), 36.3\u00b0(0.19), 37.8\u00b0(0.08), 43.3\u00b0(0.06), 46.8\u00b0(0.24), 49.7\u00b0(0.36), 52.4\u00b0(0.15), 52.9\u00b0(0.46), 53.4\u00b0(0.3), 61.3\u00b0(0.16), 63.0\u00b0(0.12), 63.7\u00b0(0.1), 64.6\u00b0(0.18), 65.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9164", "output": "4.95 5.64 6.95\n103 110 90\nNb 0.381 0.250 0.280\nNb 0.101 0.250 0.720\nNb 0.619 0.750 0.720\nNb 0.899 0.750 0.280\nO 0.722 0.372 0.588\nO 0.134 0.128 0.412\nO 0.278 0.628 0.412\nO 0.866 0.872 0.588\nO 0.900 0.750 -0.000\nO 0.100 0.250 0.000\nO 0.335 0.531 0.782\nO 0.553 0.969 0.218\nO 0.665 0.469 0.218\nO 0.447 0.031 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuGe.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 42.7\u00b0(0.56), 49.8\u00b0(0.1), 56.0\u00b0(0.22), 67.6\u00b0(0.24), 72.9\u00b0(0.21), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178801", "output": "4.24 4.24 7.33\n90 90 120\nY 0.000 -0.000 0.485\nY 0.000 -0.000 -0.015\nCu 0.333 0.667 0.210\nCu 0.667 0.333 0.710\nGe 0.667 0.333 0.255\nGe 0.333 0.667 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfOs2.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.25), 37.2\u00b0(0.77), 39.9\u00b0(0.1), 40.5\u00b0(0.95), 41.3\u00b0(1.0), 42.2\u00b0(0.2), 45.3\u00b0(0.22), 46.9\u00b0(0.14), 63.4\u00b0(0.27), 65.7\u00b0(0.24), 68.7\u00b0(0.34), 70.5\u00b0(0.13), 72.4\u00b0(0.31), 84.3\u00b0(0.14), 86.9\u00b0(0.12), 87.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54834", "output": "5.22 5.22 8.57\n90 90 119\nHf 0.333 0.667 0.433\nHf 0.667 0.333 0.567\nHf 0.667 0.333 0.933\nHf 0.333 0.667 0.067\nOs 0.173 0.345 0.750\nOs 0.173 0.827 0.750\nOs 0.345 0.173 0.250\nOs 0.827 0.655 0.250\nOs 0.655 0.827 0.750\nOs 0.000 0.000 0.000\nOs 0.827 0.173 0.250\nOs 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Cu.\nThe XRD pattern shows main peaks at: 20.8\u00b0(1.0), 29.5\u00b0(0.33), 38.0\u00b0(0.52), 42.3\u00b0(0.34), 42.6\u00b0(0.82), 47.5\u00b0(0.71), 47.9\u00b0(0.62), 57.3\u00b0(0.15), 69.5\u00b0(0.17), 73.7\u00b0(0.23), 77.5\u00b0(0.25), 78.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189774", "output": "4.92 4.93 4.92\n104 104 120\nAl 0.342 0.158 0.500\nAl 0.658 0.842 0.500\nAl 0.158 0.658 0.816\nAl 0.842 0.342 0.184\nCu 0.750 0.750 -0.000\nCu 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeAs2O7.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.28), 19.5\u00b0(0.24), 23.1\u00b0(0.76), 24.0\u00b0(0.15), 28.0\u00b0(0.13), 29.2\u00b0(1.0), 30.0\u00b0(0.75), 30.4\u00b0(0.64), 36.6\u00b0(0.32), 38.2\u00b0(0.31), 40.4\u00b0(0.17), 44.2\u00b0(0.16), 47.2\u00b0(0.15), 49.1\u00b0(0.16), 51.6\u00b0(0.25), 55.8\u00b0(0.14), 57.0\u00b0(0.12), 58.7\u00b0(0.24), 64.1\u00b0(0.15), 68.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34841", "output": "5.06 5.06 4.69\n80 99 81\nFe 0.111 0.111 0.000\nAs 0.686 0.260 0.402\nAs 0.260 0.686 0.598\nO 0.836 0.031 0.728\nO 0.854 0.358 0.121\nO 0.396 0.137 0.299\nO 0.031 0.836 0.272\nO 0.358 0.854 0.879\nO 0.137 0.396 0.701\nO 0.579 0.579 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlIn2GaTe4.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.1), 26.5\u00b0(0.74), 29.6\u00b0(0.5), 32.8\u00b0(1.0), 45.6\u00b0(0.17), 47.6\u00b0(0.16), 49.8\u00b0(0.14), 51.5\u00b0(0.1), 52.2\u00b0(0.14), 60.5\u00b0(0.13), 65.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103405", "output": "7.01 7.01 7.01\n119 105 104\nTl -0.000 0.500 0.500\nIn 0.500 0.500 -0.000\nIn 0.000 0.000 0.000\nGa 0.500 -0.000 0.500\nTe 0.853 0.409 0.910\nTe 0.147 0.057 0.556\nTe 0.499 0.943 0.090\nTe 0.501 0.591 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO.\nThe XRD pattern shows main peaks at: 36.8\u00b0(0.64), 42.8\u00b0(1.0), 62.1\u00b0(0.53), 74.5\u00b0(0.27), 78.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87128", "output": "5.17 5.17 5.17\n33 33 33\nCo 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nO 0.750 0.750 0.750\nO 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InRh.\nThe XRD pattern shows main peaks at: 39.4\u00b0(1.0), 56.9\u00b0(0.17), 71.4\u00b0(0.34), 84.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19885", "output": "3.24 3.24 3.24\n90 90 90\nIn 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2Ge.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.09), 28.0\u00b0(1.0), 33.1\u00b0(0.08), 35.0\u00b0(0.27), 40.0\u00b0(0.53), 45.4\u00b0(0.77), 54.2\u00b0(0.3), 57.9\u00b0(0.18), 65.5\u00b0(0.15), 69.5\u00b0(0.13), 76.5\u00b0(0.31), 80.7\u00b0(0.08), 86.4\u00b0(0.06), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70014", "output": "3.18 3.18 5.13\n90 90 90\nTi 0.500 0.500 0.500\nBe 0.000 0.000 0.750\nBe 0.000 0.000 0.250\nGe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNbRu2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.14), 28.7\u00b0(0.09), 34.8\u00b0(0.07), 40.6\u00b0(1.0), 41.0\u00b0(0.49), 58.1\u00b0(0.08), 59.4\u00b0(0.16), 73.5\u00b0(0.16), 74.4\u00b0(0.32), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192351", "output": "3.18 4.40 4.40\n90 90 90\nRu 0.000 0.000 0.500\nRu 0.000 0.500 0.000\nNb 0.500 0.000 0.000\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y5Sb3.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.12), 24.4\u00b0(0.1), 28.3\u00b0(0.25), 30.4\u00b0(0.25), 33.7\u00b0(1.0), 34.8\u00b0(0.97), 36.7\u00b0(0.1), 42.8\u00b0(0.12), 44.4\u00b0(0.21), 49.9\u00b0(0.19), 53.7\u00b0(0.26), 58.6\u00b0(0.1), 67.1\u00b0(0.17), 69.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154611", "output": "8.98 8.98 6.30\n90 90 119\nY 0.333 0.667 0.000\nY 0.667 0.333 0.500\nY 0.667 0.333 0.000\nY 0.333 0.667 0.500\nY 0.247 0.000 0.250\nY 0.000 0.247 0.250\nY 0.753 0.753 0.250\nY 0.753 1.000 0.750\nY 1.000 0.753 0.750\nY 0.247 0.247 0.750\nSb 0.612 0.000 0.250\nSb 0.000 0.612 0.250\nSb 0.388 0.388 0.250\nSb 0.388 1.000 0.750\nSb 1.000 0.388 0.750\nSb 0.612 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SnTe3.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 41.0\u00b0(0.17), 41.4\u00b0(0.68), 48.7\u00b0(0.22), 49.2\u00b0(0.15), 59.6\u00b0(0.1), 75.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17162", "output": "4.40 6.13 7.56\n113 106 90\nCu 0.829 0.569 0.659\nCu 0.171 0.910 0.341\nSn 0.500 0.266 -0.000\nTe 0.681 0.699 0.361\nTe 0.319 0.338 0.639\nTe 0.000 0.959 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSbPt.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.13), 24.9\u00b0(0.12), 31.3\u00b0(1.0), 39.3\u00b0(0.64), 40.0\u00b0(0.12), 44.1\u00b0(0.11), 45.3\u00b0(0.12), 51.1\u00b0(0.25), 60.5\u00b0(0.27), 61.1\u00b0(0.07), 66.2\u00b0(0.22), 71.2\u00b0(0.11), 84.4\u00b0(0.08), 87.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35035", "output": "4.59 4.59 8.21\n90 90 119\nPr 0.000 0.000 0.251\nPr 0.000 0.000 0.751\nSb 0.667 0.333 0.013\nSb 0.333 0.667 0.513\nPt 0.667 0.333 0.462\nPt 0.333 0.667 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SrCo.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.08), 30.2\u00b0(1.0), 43.2\u00b0(0.17), 53.6\u00b0(0.35), 62.8\u00b0(0.12), 71.3\u00b0(0.15), 87.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65762", "output": "5.92 5.92 5.92\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaN.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 24.3\u00b0(0.14), 25.5\u00b0(0.95), 28.3\u00b0(0.5), 35.5\u00b0(0.22), 36.4\u00b0(0.32), 36.9\u00b0(0.1), 38.5\u00b0(0.19), 44.3\u00b0(0.11), 45.4\u00b0(0.2), 52.4\u00b0(0.1), 52.8\u00b0(0.12), 54.0\u00b0(0.06), 56.9\u00b0(0.12), 59.1\u00b0(0.13), 60.6\u00b0(0.09), 63.3\u00b0(0.09), 64.9\u00b0(0.08), 71.8\u00b0(0.08), 81.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113554", "output": "3.49 3.49 7.31\n90 90 90\nLi 0.000 0.000 0.747\nCa 0.000 0.000 0.279\nN 0.000 0.000 -0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCr2S4.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.18), 25.0\u00b0(0.31), 29.4\u00b0(0.94), 35.6\u00b0(0.61), 44.0\u00b0(0.11), 46.8\u00b0(0.51), 51.2\u00b0(1.0), 60.1\u00b0(0.12), 63.9\u00b0(0.11), 69.7\u00b0(0.07), 71.9\u00b0(0.15), 75.3\u00b0(0.13), 82.8\u00b0(0.08), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153033", "output": "7.14 7.14 7.14\n60 60 60\nMn 0.875 0.375 0.375\nMn 0.125 0.625 0.625\nCr 0.000 0.000 0.000\nCr 0.500 -0.000 0.500\nCr 0.500 -0.000 0.000\nCr 0.500 0.500 0.000\nS 0.281 0.240 0.240\nS 0.740 0.240 0.781\nS 0.740 0.240 0.240\nS 0.740 0.781 0.240\nS 0.260 0.760 0.219\nS 0.719 0.760 0.760\nS 0.260 0.760 0.760\nS 0.260 0.219 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePrHg2.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 47.7\u00b0(0.18), 59.3\u00b0(0.35), 69.7\u00b0(0.12), 79.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99487", "output": "5.39 5.39 5.39\n60 60 60\nCe 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nHg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZn2Pt.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.35), 28.9\u00b0(0.08), 41.4\u00b0(1.0), 49.0\u00b0(0.17), 60.0\u00b0(0.15), 66.0\u00b0(0.08), 75.5\u00b0(0.31), 80.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184912", "output": "4.36 4.36 4.36\n60 60 60\nTi -0.000 -0.000 0.000\nZn 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNi4O8.\nThe XRD pattern shows main peaks at: 15.1\u00b0(1.0), 18.6\u00b0(0.28), 20.6\u00b0(0.18), 27.1\u00b0(0.09), 30.4\u00b0(0.25), 36.6\u00b0(0.13), 37.7\u00b0(0.28), 41.8\u00b0(0.79), 51.7\u00b0(0.16), 55.8\u00b0(0.22), 64.8\u00b0(0.12), 65.2\u00b0(0.19), 80.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11705", "output": "6.75 6.75 6.75\n50 50 50\nSr 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nNi 0.500 0.000 0.500\nNi 0.500 0.500 -0.000\nNi -0.000 0.500 0.500\nO 0.774 0.286 0.774\nO 0.226 0.226 0.714\nO 0.226 0.714 0.226\nO 0.714 0.226 0.226\nO 0.278 0.278 0.278\nO 0.722 0.722 0.722\nO 0.774 0.774 0.286\nO 0.286 0.774 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbC2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 23.5\u00b0(0.59), 27.8\u00b0(0.96), 36.7\u00b0(0.68), 39.7\u00b0(0.32), 40.9\u00b0(0.38), 46.3\u00b0(0.37), 46.7\u00b0(0.34), 56.5\u00b0(0.12), 57.4\u00b0(0.1), 58.4\u00b0(0.27), 62.9\u00b0(0.13), 64.1\u00b0(0.09), 65.0\u00b0(0.27), 70.1\u00b0(0.17), 72.9\u00b0(0.07), 76.8\u00b0(0.09), 78.9\u00b0(0.16), 84.8\u00b0(0.08), 86.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93874", "output": "4.54 4.54 7.57\n90 90 90\nRb 0.000 0.500 0.250\nRb 0.500 0.000 0.750\nC 0.000 0.500 0.667\nC 0.500 0.000 0.333\nC 0.000 0.500 0.833\nC 0.500 0.000 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2HgSe4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.06), 16.8\u00b0(0.12), 21.2\u00b0(0.12), 26.2\u00b0(1.0), 27.4\u00b0(0.09), 33.9\u00b0(0.13), 43.5\u00b0(0.47), 51.2\u00b0(0.32), 51.7\u00b0(0.15), 62.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3459", "output": "5.93 5.93 7.20\n114 114 90\nIn 0.250 0.750 0.500\nIn 0.500 0.500 0.000\nHg 0.000 0.000 0.000\nSe 0.859 0.910 0.280\nSe 0.629 0.141 0.720\nSe 0.090 0.579 0.720\nSe 0.421 0.371 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAsPt.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.61), 28.2\u00b0(0.06), 40.3\u00b0(1.0), 47.7\u00b0(0.31), 58.4\u00b0(0.19), 64.2\u00b0(0.13), 73.4\u00b0(0.37), 78.6\u00b0(0.09), 87.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75626", "output": "4.47 4.47 4.47\n60 60 60\nHf 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAlFe.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.3), 19.8\u00b0(0.44), 20.9\u00b0(0.55), 22.4\u00b0(0.17), 29.0\u00b0(0.33), 34.2\u00b0(0.38), 35.7\u00b0(0.73), 37.5\u00b0(0.43), 38.0\u00b0(0.34), 40.4\u00b0(0.52), 41.7\u00b0(1.0), 47.3\u00b0(0.13), 47.7\u00b0(0.11), 59.7\u00b0(0.12), 62.2\u00b0(0.15), 63.5\u00b0(0.1), 66.0\u00b0(0.12), 66.4\u00b0(0.2), 69.4\u00b0(0.15), 75.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133393", "output": "5.04 5.24 8.51\n90 90 121\nU 0.686 0.343 0.573\nU 0.292 0.646 0.480\nU 0.292 0.646 0.020\nU 0.686 0.343 0.927\nAl 0.726 0.863 0.750\nAl 0.810 0.657 0.250\nAl 0.810 0.153 0.250\nAl 0.310 0.155 0.250\nFe 0.977 0.988 0.493\nFe 0.977 0.988 0.007\nFe 0.217 0.356 0.750\nFe 0.217 0.861 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBeHg4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 33.9\u00b0(0.85), 35.4\u00b0(0.84), 41.1\u00b0(0.36), 45.0\u00b0(0.28), 54.3\u00b0(0.3), 59.6\u00b0(0.33), 62.6\u00b0(0.22), 70.3\u00b0(0.1), 71.3\u00b0(0.35), 75.0\u00b0(0.09), 77.7\u00b0(0.12), 84.9\u00b0(0.19), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64897", "output": "6.21 6.21 6.21\n60 60 60\nK 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nHg 0.625 0.124 0.625\nHg 0.124 0.625 0.625\nHg 0.625 0.625 0.625\nHg 0.625 0.625 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdInCo2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.09), 30.8\u00b0(1.0), 33.1\u00b0(0.11), 34.9\u00b0(0.29), 37.0\u00b0(0.3), 37.6\u00b0(0.72), 41.1\u00b0(0.17), 41.7\u00b0(0.12), 43.1\u00b0(0.21), 43.6\u00b0(0.21), 45.0\u00b0(0.32), 47.1\u00b0(0.21), 58.3\u00b0(0.18), 59.6\u00b0(0.16), 60.1\u00b0(0.15), 62.5\u00b0(0.09), 64.1\u00b0(0.13), 64.4\u00b0(0.14), 67.1\u00b0(0.09), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91766", "output": "4.03 5.14 7.30\n90 90 90\nNd 0.500 0.750 0.287\nNd 0.500 0.250 0.713\nIn 0.000 0.750 0.663\nIn 0.000 0.250 0.337\nCo 0.000 0.500 0.000\nCo 0.000 0.000 0.000\nCo 0.500 0.750 0.917\nCo 0.500 0.250 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCu7Se4.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.08), 16.9\u00b0(0.22), 26.9\u00b0(0.61), 29.7\u00b0(0.98), 34.3\u00b0(1.0), 36.1\u00b0(0.07), 36.6\u00b0(0.08), 38.4\u00b0(0.35), 42.4\u00b0(0.74), 46.3\u00b0(0.51), 49.3\u00b0(0.37), 50.4\u00b0(0.34), 51.1\u00b0(0.33), 52.6\u00b0(0.12), 54.4\u00b0(0.11), 70.8\u00b0(0.23), 71.4\u00b0(0.25), 74.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166362", "output": "3.92 7.72 7.62\n93 104 75\nTl 0.989 0.013 0.991\nCu 0.977 0.404 0.358\nCu 0.026 0.602 0.653\nCu 0.634 0.345 0.614\nCu 0.384 0.642 0.410\nCu 0.311 0.483 0.104\nCu 0.785 0.874 0.444\nCu 0.218 0.097 0.532\nSe 0.745 0.679 0.169\nSe 0.246 0.325 0.818\nSe 0.567 0.184 0.317\nSe 0.440 0.813 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaO4.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.66), 27.8\u00b0(1.0), 28.2\u00b0(0.86), 30.2\u00b0(0.13), 36.3\u00b0(0.94), 40.0\u00b0(0.15), 41.8\u00b0(0.61), 44.7\u00b0(0.3), 50.9\u00b0(0.14), 54.9\u00b0(0.67), 55.3\u00b0(0.51), 57.4\u00b0(0.18), 58.2\u00b0(0.18), 62.9\u00b0(0.19), 65.1\u00b0(0.09), 65.7\u00b0(0.12), 70.2\u00b0(0.57), 73.5\u00b0(0.09), 80.4\u00b0(0.08), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115095", "output": "4.51 4.51 2.95\n90 90 89\nAl 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nO 0.691 0.691 0.000\nO 0.793 0.207 0.500\nO 0.207 0.793 0.500\nO 0.309 0.309 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BRh.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.21), 37.5\u00b0(1.0), 43.4\u00b0(0.14), 54.3\u00b0(0.28), 67.9\u00b0(0.18), 71.9\u00b0(0.18), 75.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56726", "output": "3.38 3.38 4.17\n90 90 119\nB 0.000 0.000 0.000\nB 0.000 0.000 0.500\nRh 0.333 0.667 0.250\nRh 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Kr.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.08), 26.8\u00b0(0.4), 27.5\u00b0(0.35), 29.4\u00b0(1.0), 33.3\u00b0(0.24), 38.2\u00b0(0.05), 43.7\u00b0(0.1), 45.7\u00b0(0.24), 54.2\u00b0(0.31), 55.3\u00b0(0.16), 74.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25392", "output": "3.97 3.97 12.96\n90 90 120\nKr 0.000 0.000 0.000\nKr 0.333 0.667 0.250\nKr 0.000 0.000 0.500\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.79), 27.2\u00b0(0.92), 32.5\u00b0(1.0), 35.7\u00b0(0.15), 38.7\u00b0(0.13), 42.8\u00b0(0.74), 45.3\u00b0(0.39), 53.6\u00b0(0.32), 54.7\u00b0(0.1), 55.7\u00b0(0.1), 59.2\u00b0(0.06), 62.1\u00b0(0.14), 63.1\u00b0(0.14), 66.3\u00b0(0.19), 74.8\u00b0(0.13), 82.1\u00b0(0.06), 83.0\u00b0(0.06), 88.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138033", "output": "6.02 5.04 3.28\n90 90 146\nAl 0.834 0.156 0.000\nAg 0.333 0.022 0.000\nO 0.833 0.822 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Cr2C3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.27), 27.8\u00b0(0.42), 33.5\u00b0(0.55), 33.8\u00b0(1.0), 35.3\u00b0(0.24), 36.0\u00b0(0.33), 38.4\u00b0(0.86), 42.0\u00b0(0.24), 42.4\u00b0(0.15), 44.6\u00b0(0.09), 53.2\u00b0(0.19), 54.1\u00b0(0.18), 56.6\u00b0(0.25), 58.4\u00b0(0.1), 61.8\u00b0(0.09), 62.8\u00b0(0.08), 65.1\u00b0(0.13), 66.1\u00b0(0.13), 66.7\u00b0(0.11), 69.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35486", "output": "3.39 5.46 5.56\n104 90 108\nDy 0.395 0.790 0.683\nDy 0.605 0.210 0.317\nCr 0.157 0.314 0.890\nCr 0.843 0.686 0.110\nC 0.713 0.426 0.771\nC 0.287 0.574 0.229\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2InNi2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.1), 29.9\u00b0(0.46), 34.7\u00b0(1.0), 35.7\u00b0(0.71), 38.3\u00b0(0.15), 39.3\u00b0(0.37), 39.5\u00b0(0.32), 47.0\u00b0(0.25), 50.9\u00b0(0.22), 57.6\u00b0(0.21), 60.4\u00b0(0.31), 62.2\u00b0(0.07), 65.4\u00b0(0.06), 66.3\u00b0(0.13), 71.8\u00b0(0.21), 75.0\u00b0(0.07), 79.3\u00b0(0.09), 84.4\u00b0(0.06), 85.2\u00b0(0.07), 85.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92627", "output": "3.59 3.87 7.32\n105 90 90\nTm 0.500 0.639 0.278\nTm 0.500 0.361 0.722\nIn 0.000 0.000 0.000\nNi 0.000 0.802 0.604\nNi 0.000 0.198 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCu2Se2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.18), 27.1\u00b0(0.48), 31.4\u00b0(0.07), 45.0\u00b0(1.0), 53.3\u00b0(0.2), 65.5\u00b0(0.15), 83.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140019", "output": "8.06 8.06 8.06\n60 60 60\nMn 0.616 0.128 0.128\nMn 0.128 0.616 0.128\nMn 0.128 0.128 0.616\nMn 0.128 0.128 0.128\nCu 0.500 0.500 0.500\nCu 0.750 0.750 0.750\nCu 0.741 0.259 0.259\nCu 0.259 0.741 0.741\nCu 0.259 0.741 0.259\nCu 0.741 0.741 0.259\nCu 0.259 0.259 0.741\nCu 0.741 0.259 0.741\nSe 0.368 0.368 0.895\nSe 0.378 0.874 0.874\nSe 0.874 0.378 0.874\nSe 0.874 0.874 0.378\nSe 0.874 0.874 0.874\nSe 0.895 0.368 0.368\nSe 0.368 0.895 0.368\nSe 0.368 0.368 0.368"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAl8Cr4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.41), 20.1\u00b0(0.35), 28.5\u00b0(0.6), 31.8\u00b0(0.24), 35.0\u00b0(0.37), 38.3\u00b0(0.07), 40.6\u00b0(1.0), 40.9\u00b0(0.63), 43.1\u00b0(0.09), 45.9\u00b0(0.11), 48.3\u00b0(0.16), 54.6\u00b0(0.12), 57.0\u00b0(0.07), 59.0\u00b0(0.26), 63.3\u00b0(0.07), 66.4\u00b0(0.16), 67.1\u00b0(0.14), 74.0\u00b0(0.19), 88.0\u00b0(0.07), 88.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37944", "output": "5.07 6.79 6.79\n98 68 111\nDy 0.000 0.000 0.000\nAl 0.500 0.223 0.223\nAl 0.277 0.777 0.223\nAl -0.000 0.334 0.334\nAl 0.666 0.666 0.334\nAl 0.334 0.334 0.666\nAl -0.000 0.666 0.666\nAl 0.500 0.777 0.777\nAl 0.723 0.223 0.777\nCr 0.000 0.500 -0.000\nCr 0.500 0.500 -0.000\nCr 0.000 -0.000 0.500\nCr 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Zr.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.08), 19.6\u00b0(0.3), 23.1\u00b0(0.15), 27.6\u00b0(1.0), 28.1\u00b0(0.73), 34.1\u00b0(0.08), 36.3\u00b0(0.27), 39.8\u00b0(0.27), 47.2\u00b0(0.07), 49.1\u00b0(0.26), 54.7\u00b0(0.08), 55.5\u00b0(0.24), 57.0\u00b0(0.11), 64.8\u00b0(0.11), 70.2\u00b0(0.11), 77.0\u00b0(0.08), 78.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93838", "output": "6.46 6.46 7.71\n90 90 120\nK 0.334 0.666 0.750\nK 0.666 0.334 0.250\nK 0.000 0.000 0.500\nK 0.000 0.000 0.000\nZr 0.667 0.333 0.750\nZr 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSb2Pd2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.35), 20.6\u00b0(0.19), 26.9\u00b0(0.11), 30.9\u00b0(1.0), 31.5\u00b0(0.93), 38.4\u00b0(0.98), 42.6\u00b0(0.63), 45.5\u00b0(0.18), 50.1\u00b0(0.46), 55.4\u00b0(0.35), 57.3\u00b0(0.29), 68.0\u00b0(0.08), 80.9\u00b0(0.22), 82.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15710", "output": "4.69 4.69 6.43\n111 111 90\nSr 0.000 0.000 0.000\nSb 0.368 0.368 0.736\nSb 0.632 0.632 0.264\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CuIr.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.12), 18.8\u00b0(0.06), 26.7\u00b0(0.24), 31.5\u00b0(1.0), 32.9\u00b0(0.44), 38.2\u00b0(0.05), 47.2\u00b0(0.11), 50.3\u00b0(0.37), 55.1\u00b0(0.32), 64.8\u00b0(0.12), 65.7\u00b0(0.18), 75.4\u00b0(0.05), 77.8\u00b0(0.24), 81.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66043", "output": "6.67 6.67 6.67\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nCu 0.250 0.250 0.250\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrMn.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.59), 32.5\u00b0(1.0), 38.3\u00b0(0.31), 46.6\u00b0(0.18), 51.0\u00b0(0.14), 57.9\u00b0(0.4), 61.8\u00b0(0.11), 68.0\u00b0(0.12), 71.6\u00b0(0.09), 77.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66176", "output": "5.52 5.52 5.52\n60 60 60\nBa 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nMn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNbO4.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 30.7\u00b0(0.13), 33.0\u00b0(0.19), 45.7\u00b0(0.3), 47.3\u00b0(0.14), 52.8\u00b0(0.16), 55.8\u00b0(0.28), 57.5\u00b0(0.11), 73.6\u00b0(0.13), 76.1\u00b0(0.06), 78.8\u00b0(0.05), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151110", "output": "6.98 6.98 6.98\n134 134 66\nLa 0.500 0.500 0.000\nLa 0.250 0.750 0.500\nNb 0.000 0.000 0.000\nNb 0.750 0.250 0.500\nO 0.158 0.077 0.409\nO 0.668 0.748 0.591\nO 0.498 0.408 0.581\nO 0.827 0.918 0.419\nO 0.592 0.173 0.091\nO 0.082 0.502 0.909\nO 0.252 0.842 0.919\nO 0.923 0.332 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBC.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 40.8\u00b0(0.96), 44.2\u00b0(0.12), 50.4\u00b0(0.19), 59.0\u00b0(0.28), 66.8\u00b0(0.26), 81.2\u00b0(0.14), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113966", "output": "2.21 2.21 5.43\n90 90 90\nLi 0.000 0.000 0.001\nB 0.000 0.000 0.375\nC 0.000 0.000 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmGaO3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.1), 32.9\u00b0(1.0), 40.6\u00b0(0.13), 47.2\u00b0(0.3), 58.7\u00b0(0.36), 69.0\u00b0(0.18), 78.6\u00b0(0.16), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37219", "output": "3.85 3.85 3.85\n90 90 90\nSm 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBe2Ru.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.16), 30.5\u00b0(1.0), 31.9\u00b0(0.48), 34.5\u00b0(0.13), 43.6\u00b0(0.47), 44.7\u00b0(0.85), 55.0\u00b0(0.39), 63.4\u00b0(0.16), 66.6\u00b0(0.06), 72.0\u00b0(0.16), 72.7\u00b0(0.18), 75.0\u00b0(0.17), 80.9\u00b0(0.28), 83.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66964", "output": "2.93 2.93 5.61\n90 90 90\nTa 0.500 0.500 0.500\nBe 0.000 0.000 0.800\nBe 0.000 0.000 0.200\nRu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZr2CuF11.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.25), 17.6\u00b0(0.29), 19.1\u00b0(0.1), 22.2\u00b0(1.0), 25.5\u00b0(0.67), 26.7\u00b0(0.41), 27.2\u00b0(0.39), 34.3\u00b0(0.15), 35.5\u00b0(0.08), 36.6\u00b0(0.1), 41.7\u00b0(0.08), 42.6\u00b0(0.08), 45.3\u00b0(0.39), 46.4\u00b0(0.21), 48.5\u00b0(0.15), 50.4\u00b0(0.1), 52.4\u00b0(0.21), 53.1\u00b0(0.15), 54.1\u00b0(0.13), 54.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24245", "output": "5.74 5.41 7.85\n71 112 106\nNa 0.000 0.000 0.000\nZr 0.496 0.513 0.764\nZr 0.504 0.487 0.236\nCu -0.000 -0.000 0.500\nF 0.329 0.794 0.119\nF 0.151 0.265 0.651\nF 0.808 0.788 0.727\nF 0.671 0.206 0.881\nF 0.293 0.376 -0.033\nF 0.849 0.735 0.349\nF 0.708 0.183 0.351\nF 0.292 0.817 0.649\nF 0.192 0.212 0.273\nF 0.500 0.500 0.500\nF 0.707 0.624 0.033"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2NiMo.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 20.6\u00b0(0.31), 27.2\u00b0(0.15), 34.1\u00b0(0.18), 34.4\u00b0(0.18), 38.3\u00b0(0.06), 41.9\u00b0(0.15), 42.7\u00b0(0.11), 47.6\u00b0(0.06), 50.7\u00b0(0.05), 51.4\u00b0(0.06), 53.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80450", "output": "9.40 7.26 7.26\n53 48 48\nHf 0.747 0.000 0.000\nHf 0.253 1.000 1.000\nNi 0.000 -0.000 -0.000\nMo 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdCu2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.06), 28.0\u00b0(0.32), 32.5\u00b0(1.0), 34.3\u00b0(0.62), 37.0\u00b0(0.33), 37.5\u00b0(0.47), 42.8\u00b0(0.24), 48.6\u00b0(0.2), 55.0\u00b0(0.1), 56.0\u00b0(0.31), 57.0\u00b0(0.09), 62.9\u00b0(0.18), 66.7\u00b0(0.21), 71.8\u00b0(0.09), 73.1\u00b0(0.05), 74.8\u00b0(0.06), 80.4\u00b0(0.07), 81.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92594", "output": "3.75 4.23 7.58\n106 90 90\nNd 0.000 0.631 0.262\nNd 0.000 0.369 0.738\nCd 0.500 0.000 0.000\nCu 0.500 0.798 0.596\nCu 0.500 0.202 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BO2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.1), 30.8\u00b0(1.0), 38.9\u00b0(0.17), 48.1\u00b0(0.08), 50.5\u00b0(0.12), 58.2\u00b0(0.07), 63.5\u00b0(0.14), 64.2\u00b0(0.07), 72.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113449", "output": "2.31 2.90 3.79\n90 90 90\nB 0.467 0.000 0.000\nO -0.033 0.000 0.251\nO -0.033 0.000 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaTlBr6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.42), 15.9\u00b0(0.3), 22.5\u00b0(0.34), 26.4\u00b0(0.11), 27.6\u00b0(0.46), 32.0\u00b0(1.0), 35.9\u00b0(0.08), 45.9\u00b0(0.72), 54.4\u00b0(0.09), 57.1\u00b0(0.26), 67.0\u00b0(0.12), 76.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107139", "output": "7.90 7.90 7.90\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nBr 0.753 0.247 0.247\nBr 0.247 0.247 0.753\nBr 0.247 0.753 0.753\nBr 0.247 0.753 0.247\nBr 0.753 0.247 0.753\nBr 0.753 0.753 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBePb4.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.49), 20.2\u00b0(0.08), 28.7\u00b0(0.08), 33.7\u00b0(1.0), 35.3\u00b0(0.72), 41.0\u00b0(0.2), 44.8\u00b0(0.14), 54.1\u00b0(0.37), 59.3\u00b0(0.34), 62.3\u00b0(0.11), 70.0\u00b0(0.13), 71.0\u00b0(0.27), 77.3\u00b0(0.06), 84.4\u00b0(0.23), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65303", "output": "6.23 6.23 6.23\n60 60 60\nTa 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nPb 0.126 0.625 0.625\nPb 0.625 0.625 0.625\nPb 0.625 0.126 0.625\nPb 0.625 0.625 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Si.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.06), 45.5\u00b0(1.0), 66.3\u00b0(0.14), 84.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17632", "output": "3.99 3.99 3.99\n60 60 60\nMn 0.250 0.250 0.250\nMn 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeH6O6.\nThe XRD pattern shows main peaks at: 17.7\u00b0(1.0), 18.8\u00b0(0.32), 21.4\u00b0(0.21), 24.0\u00b0(0.25), 26.6\u00b0(0.1), 27.5\u00b0(0.1), 28.4\u00b0(0.18), 29.9\u00b0(0.12), 37.5\u00b0(0.1), 38.2\u00b0(0.1), 38.7\u00b0(0.12), 39.4\u00b0(0.06), 46.1\u00b0(0.05), 48.1\u00b0(0.08), 49.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54762", "output": "5.07 5.00 5.29\n107 94 96\nTe 0.990 0.990 0.994\nH 0.403 0.167 -0.172\nH 0.817 0.757 0.519\nH 0.764 0.428 0.073\nH 0.577 0.814 0.160\nH 0.163 0.224 0.470\nH 0.216 0.552 0.915\nO 0.208 0.175 0.781\nO 0.808 0.698 0.683\nO 0.717 0.225 -0.041\nO 0.773 0.805 0.208\nO 0.173 0.282 0.306\nO 0.264 0.755 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2VOs.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.13), 28.2\u00b0(0.05), 40.3\u00b0(1.0), 47.6\u00b0(0.07), 58.2\u00b0(0.16), 73.2\u00b0(0.37), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41055", "output": "4.48 4.48 4.48\n60 60 60\nTa 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nV 0.750 0.750 0.750\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaZnAgAs2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.06), 26.8\u00b0(1.0), 34.9\u00b0(0.99), 38.5\u00b0(0.12), 41.3\u00b0(0.87), 45.6\u00b0(0.34), 49.9\u00b0(0.18), 55.2\u00b0(0.25), 57.8\u00b0(0.22), 63.2\u00b0(0.12), 71.2\u00b0(0.24), 71.8\u00b0(0.13), 75.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105458", "output": "4.37 4.37 7.01\n90 90 120\nLa 0.333 0.667 0.987\nZn 0.000 0.000 0.376\nAg 0.667 0.333 0.639\nAs 0.667 0.333 0.248\nAs 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Nd.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.23), 26.8\u00b0(0.25), 28.1\u00b0(1.0), 36.7\u00b0(0.17), 43.3\u00b0(0.18), 48.1\u00b0(0.23), 51.7\u00b0(0.24), 52.4\u00b0(0.16), 66.7\u00b0(0.08), 72.6\u00b0(0.08), 76.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102457", "output": "8.35 8.35 6.66\n90 90 120\nBa 0.828 0.172 0.750\nBa 0.343 0.172 0.750\nBa 0.828 0.657 0.750\nBa 0.172 0.828 0.250\nBa 0.657 0.828 0.250\nBa 0.172 0.343 0.250\nNd 0.667 0.333 0.250\nNd 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoO3.\nThe XRD pattern shows main peaks at: 6.0\u00b0(1.0), 12.1\u00b0(0.14), 18.2\u00b0(0.36), 24.3\u00b0(0.09), 37.3\u00b0(0.16), 38.8\u00b0(0.05), 44.6\u00b0(0.32), 48.5\u00b0(0.09), 66.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122003", "output": "2.82 2.82 14.64\n90 90 120\nLi 0.333 0.667 0.337\nLi 0.667 0.333 0.663\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nCo 0.333 0.667 0.840\nCo 0.667 0.333 0.160\nO 0.333 0.667 0.591\nO 0.667 0.333 0.911\nO 0.000 0.000 0.226\nO 0.333 0.667 0.089\nO 0.667 0.333 0.409\nO 0.000 0.000 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTc2.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.45), 36.3\u00b0(0.82), 39.0\u00b0(0.12), 39.5\u00b0(1.0), 40.3\u00b0(0.65), 41.0\u00b0(0.13), 60.0\u00b0(0.08), 61.8\u00b0(0.33), 64.0\u00b0(0.24), 66.8\u00b0(0.31), 70.6\u00b0(0.24), 82.0\u00b0(0.16), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152259", "output": "5.34 5.34 8.80\n90 90 119\nEr 0.333 0.667 0.063\nEr 0.667 0.333 0.563\nEr 0.667 0.333 0.937\nEr 0.333 0.667 0.437\nTc 0.000 0.000 0.000\nTc 0.000 0.000 0.500\nTc 0.828 0.657 0.250\nTc 0.343 0.172 0.250\nTc 0.828 0.172 0.250\nTc 0.172 0.343 0.750\nTc 0.657 0.828 0.750\nTc 0.172 0.828 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCe2C3O9F.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 20.8\u00b0(0.42), 29.1\u00b0(0.9), 35.3\u00b0(0.48), 37.6\u00b0(0.27), 41.0\u00b0(0.36), 41.3\u00b0(0.3), 42.3\u00b0(0.12), 46.4\u00b0(0.53), 47.3\u00b0(0.2), 48.0\u00b0(0.13), 55.2\u00b0(0.17), 56.2\u00b0(0.15), 57.9\u00b0(0.13), 59.6\u00b0(0.21), 60.4\u00b0(0.06), 71.9\u00b0(0.13), 74.6\u00b0(0.07), 80.6\u00b0(0.1), 82.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153189", "output": "5.09 5.09 8.54\n90 90 120\nNa 0.000 0.000 0.000\nCe 0.333 0.667 0.723\nCe 0.333 0.667 0.277\nC 0.667 0.333 0.804\nC 0.667 0.333 0.196\nC 1.000 1.000 0.500\nO 0.814 0.187 0.801\nO 0.813 0.627 0.801\nO 0.373 0.186 0.801\nO 0.814 0.187 0.199\nO 0.813 0.627 0.199\nO 0.373 0.186 0.199\nO 0.147 0.294 0.500\nO 0.706 0.853 0.500\nO 0.147 0.853 0.500\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCo4Cu.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.06), 30.7\u00b0(0.43), 36.6\u00b0(0.29), 42.6\u00b0(0.31), 43.3\u00b0(1.0), 45.4\u00b0(0.27), 48.5\u00b0(0.07), 59.7\u00b0(0.15), 62.3\u00b0(0.11), 64.0\u00b0(0.18), 70.6\u00b0(0.21), 77.9\u00b0(0.15), 82.4\u00b0(0.14), 83.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109775", "output": "4.90 4.90 4.00\n90 90 120\nCe 0.000 0.000 0.000\nCo 0.667 0.333 0.000\nCo 0.998 0.499 0.500\nCo 0.501 0.499 0.500\nCo 0.501 0.002 0.500\nCu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSi.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.08), 17.7\u00b0(0.08), 19.0\u00b0(0.17), 32.8\u00b0(0.95), 35.5\u00b0(1.0), 35.8\u00b0(0.52), 37.2\u00b0(0.32), 38.5\u00b0(0.25), 39.3\u00b0(0.69), 43.9\u00b0(0.31), 44.7\u00b0(0.35), 45.4\u00b0(0.35), 46.6\u00b0(0.66), 47.9\u00b0(0.08), 49.8\u00b0(0.19), 60.1\u00b0(0.21), 62.0\u00b0(0.11), 65.9\u00b0(0.17), 67.1\u00b0(0.12), 70.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117105", "output": "6.15 6.15 10.16\n81 81 36\nMg 0.072 0.072 0.868\nMg 0.928 0.928 0.132\nMg 0.496 0.496 0.350\nMg 0.504 0.504 0.650\nMg 0.215 0.215 0.149\nMg 0.785 0.785 0.851\nSi 0.215 0.215 0.643\nSi 0.150 0.150 0.424\nSi 0.412 0.412 0.943\nSi 0.588 0.588 0.057\nSi 0.785 0.785 0.357\nSi 0.850 0.850 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnS3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.69), 25.7\u00b0(1.0), 30.3\u00b0(0.11), 36.6\u00b0(0.56), 41.1\u00b0(0.33), 45.0\u00b0(0.3), 45.5\u00b0(0.45), 52.2\u00b0(0.07), 56.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40205", "output": "7.00 6.94 6.94\n59 59 59\nCa 0.711 0.220 0.280\nCa 0.211 0.780 0.720\nSn 0.494 -0.000 -0.000\nSn 0.994 0.500 0.500\nS 0.314 0.381 0.119\nS 0.814 0.619 0.881\nS 0.313 0.158 0.689\nS 0.160 0.842 0.311\nS 0.660 0.811 0.342\nS 0.813 0.189 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlAg2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.35), 36.5\u00b0(1.0), 38.9\u00b0(0.39), 41.2\u00b0(0.08), 45.4\u00b0(0.12), 48.8\u00b0(0.1), 56.1\u00b0(0.13), 64.1\u00b0(0.14), 68.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79742", "output": "11.90 8.22 8.22\n32 19 19\nSc 0.000 0.000 0.000\nTl 0.500 0.000 0.000\nAg 0.750 -0.000 -0.000\nAg 0.250 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2FeCuC6N6.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.46), 24.3\u00b0(1.0), 29.8\u00b0(0.05), 34.6\u00b0(0.59), 38.8\u00b0(0.07), 42.7\u00b0(0.28), 49.7\u00b0(0.26), 56.1\u00b0(0.3), 62.0\u00b0(0.07), 67.6\u00b0(0.24), 78.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153907", "output": "7.33 7.33 7.33\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nC 0.182 0.818 0.818\nC 0.818 0.182 0.182\nC 0.182 0.818 0.182\nC 0.818 0.182 0.818\nC 0.818 0.818 0.182\nC 0.182 0.182 0.818\nN 0.296 0.704 0.704\nN 0.704 0.296 0.296\nN 0.296 0.704 0.296\nN 0.704 0.296 0.704\nN 0.704 0.704 0.296\nN 0.296 0.296 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAlNi2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.58), 26.9\u00b0(0.05), 31.9\u00b0(0.06), 34.7\u00b0(0.52), 40.8\u00b0(0.13), 42.2\u00b0(1.0), 45.7\u00b0(0.44), 47.8\u00b0(0.11), 55.4\u00b0(0.1), 62.9\u00b0(0.14), 66.6\u00b0(0.14), 74.5\u00b0(0.15), 77.3\u00b0(0.09), 80.0\u00b0(0.09), 81.1\u00b0(0.06), 82.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194102", "output": "2.81 2.81 6.64\n90 90 90\nNi 0.000 0.000 0.971\nNi 0.000 0.000 0.529\nAl 0.500 0.500 0.750\nTa 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Br.\nThe XRD pattern shows main peaks at: 13.2\u00b0(1.0), 27.0\u00b0(0.23), 28.2\u00b0(0.35), 32.0\u00b0(0.13), 34.9\u00b0(0.31), 40.3\u00b0(0.06), 41.3\u00b0(0.12), 45.1\u00b0(0.13), 47.4\u00b0(0.06), 48.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139310", "output": "3.89 7.08 3.86\n89 59 74\nLi -0.030 0.871 0.128\nLi 0.607 0.414 0.310\nLi 0.465 0.127 0.889\nBr 0.769 0.673 0.731"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSiO4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.55), 24.6\u00b0(1.0), 30.8\u00b0(0.22), 32.7\u00b0(0.72), 35.0\u00b0(0.2), 39.8\u00b0(0.23), 43.7\u00b0(0.16), 47.3\u00b0(0.21), 48.7\u00b0(0.53), 50.4\u00b0(0.15), 50.8\u00b0(0.1), 56.8\u00b0(0.13), 61.3\u00b0(0.16), 62.8\u00b0(0.12), 66.0\u00b0(0.09), 68.5\u00b0(0.12), 72.6\u00b0(0.14), 79.3\u00b0(0.11), 83.3\u00b0(0.11), 84.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50343", "output": "6.06 6.06 6.06\n106 106 115\nPr 0.875 0.125 0.750\nPr 0.125 0.875 0.250\nSi 0.625 0.375 0.250\nSi 0.375 0.625 0.750\nO 0.785 0.359 0.074\nO 0.289 0.215 0.074\nO 0.641 0.215 0.426\nO 0.785 0.711 0.426\nO 0.215 0.289 0.574\nO 0.711 0.785 0.926\nO 0.359 0.785 0.574\nO 0.215 0.641 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2HgAsCl6.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.15), 16.7\u00b0(0.26), 23.8\u00b0(1.0), 27.9\u00b0(0.05), 33.9\u00b0(0.6), 41.8\u00b0(0.49), 48.6\u00b0(0.45), 60.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101507", "output": "7.49 7.49 7.49\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nHg 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nCl 0.763 0.237 0.237\nCl 0.237 0.237 0.763\nCl 0.237 0.763 0.763\nCl 0.237 0.763 0.237\nCl 0.763 0.237 0.763\nCl 0.763 0.763 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAs2Au.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.5), 23.2\u00b0(0.05), 31.8\u00b0(0.06), 35.3\u00b0(1.0), 43.6\u00b0(0.14), 44.0\u00b0(0.17), 63.7\u00b0(0.09), 74.7\u00b0(0.07), 75.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121318", "output": "4.12 4.15 20.68\n90 90 90\nNd 0.250 0.226 0.118\nNd 0.750 0.726 0.382\nNd 0.250 0.274 0.618\nNd 0.750 0.774 0.882\nAs 0.250 0.704 0.002\nAs 0.750 0.728 0.157\nAs 0.250 0.228 0.343\nAs 0.750 0.204 0.498\nAs 0.250 0.796 0.502\nAs 0.750 0.772 0.657\nAs 0.250 0.272 0.843\nAs 0.750 0.296 0.998\nAu 0.750 0.208 0.251\nAu 0.250 0.708 0.249\nAu 0.750 0.292 0.751\nAu 0.250 0.792 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAg2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.09), 23.2\u00b0(0.12), 30.7\u00b0(0.3), 31.7\u00b0(1.0), 36.8\u00b0(0.25), 37.5\u00b0(0.71), 44.6\u00b0(0.13), 45.8\u00b0(0.12), 47.5\u00b0(0.05), 49.8\u00b0(0.19), 53.4\u00b0(0.18), 60.6\u00b0(0.18), 67.4\u00b0(0.11), 68.1\u00b0(0.16), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8707", "output": "4.82 6.14 6.14\n77 66 66\nSr 0.959 0.791 0.291\nSr 0.041 0.209 0.709\nAg 0.663 0.786 0.887\nAg 0.337 0.214 0.113\nAg 0.337 0.613 0.714\nAg 0.663 0.387 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2FeB2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.5), 30.5\u00b0(0.3), 34.2\u00b0(0.84), 34.8\u00b0(0.18), 41.3\u00b0(0.77), 43.6\u00b0(0.18), 44.2\u00b0(1.0), 49.1\u00b0(0.25), 56.0\u00b0(0.18), 57.0\u00b0(0.05), 65.1\u00b0(0.08), 65.6\u00b0(0.26), 67.3\u00b0(0.24), 67.7\u00b0(0.08), 72.4\u00b0(0.35), 73.6\u00b0(0.07), 74.4\u00b0(0.24), 77.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151436", "output": "5.87 5.87 3.28\n90 90 90\nTa 0.182 0.682 0.500\nTa 0.818 0.318 0.500\nTa 0.318 0.182 0.500\nTa 0.682 0.818 0.500\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nB 0.609 0.109 0.000\nB 0.391 0.891 0.000\nB 0.891 0.609 0.000\nB 0.109 0.391 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiBiO.\nThe XRD pattern shows main peaks at: 22.1\u00b0(1.0), 28.8\u00b0(0.36), 36.6\u00b0(0.59), 38.7\u00b0(0.49), 45.0\u00b0(0.18), 49.0\u00b0(0.45), 54.3\u00b0(0.21), 60.8\u00b0(0.14), 64.4\u00b0(0.13), 68.7\u00b0(0.21), 70.1\u00b0(0.08), 73.4\u00b0(0.15), 77.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136056", "output": "4.65 4.65 3.10\n90 90 120\nSi 0.667 0.333 0.000\nBi 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInS2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.69), 27.1\u00b0(0.3), 28.3\u00b0(0.18), 32.3\u00b0(1.0), 35.1\u00b0(0.11), 41.8\u00b0(0.17), 45.5\u00b0(0.38), 47.3\u00b0(0.35), 49.3\u00b0(0.15), 55.4\u00b0(0.06), 58.4\u00b0(0.17), 67.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1894", "output": "6.99 6.99 6.99\n31 31 31\nNa 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nS 0.741 0.741 0.741\nS 0.259 0.259 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Al.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.08), 33.2\u00b0(0.17), 33.7\u00b0(1.0), 38.2\u00b0(0.16), 41.7\u00b0(0.26), 42.7\u00b0(0.1), 53.5\u00b0(0.05), 57.0\u00b0(0.05), 59.6\u00b0(0.18), 64.5\u00b0(0.11), 67.6\u00b0(0.12), 77.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16841", "output": "5.39 5.54 5.54\n76 60 60\nZr 0.651 0.198 0.500\nZr 0.849 0.500 0.802\nZr 0.349 0.802 0.500\nZr 0.151 0.500 0.198\nAl 0.750 0.000 0.000\nAl 0.250 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCu3.\nThe XRD pattern shows main peaks at: 42.2\u00b0(1.0), 49.2\u00b0(0.5), 72.1\u00b0(0.3), 87.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100169", "output": "3.71 3.71 3.71\n90 90 90\nGa 0.000 0.000 0.000\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nCu 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CrFeO6.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.26), 32.3\u00b0(0.32), 33.8\u00b0(1.0), 34.6\u00b0(0.53), 40.3\u00b0(0.07), 43.5\u00b0(0.07), 48.1\u00b0(0.34), 48.9\u00b0(0.27), 49.3\u00b0(0.12), 49.7\u00b0(0.14), 54.1\u00b0(0.24), 58.6\u00b0(0.08), 59.8\u00b0(0.13), 61.3\u00b0(0.19), 61.7\u00b0(0.22), 65.5\u00b0(0.08), 70.8\u00b0(0.08), 71.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137667", "output": "5.18 5.54 7.45\n89 89 90\nY 0.520 0.572 0.250\nY 0.980 0.072 0.250\nY 0.480 0.428 0.750\nY 0.020 0.928 0.750\nCr -0.000 0.500 0.500\nCr 0.500 0.000 -0.000\nFe -0.000 0.500 0.000\nFe 0.500 -0.000 0.500\nO 0.307 0.697 0.948\nO 0.193 0.197 0.552\nO 0.310 0.698 0.552\nO 0.190 0.198 0.948\nO 0.690 0.302 0.448\nO 0.103 0.468 0.247\nO 0.897 0.532 0.753\nO 0.603 0.032 0.747\nO 0.807 0.803 0.448\nO 0.397 0.968 0.253\nO 0.810 0.802 0.052\nO 0.693 0.303 0.052"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2YCuI6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.61), 26.4\u00b0(0.85), 30.6\u00b0(1.0), 34.4\u00b0(0.3), 43.9\u00b0(0.71), 52.0\u00b0(0.37), 54.4\u00b0(0.23), 63.8\u00b0(0.11), 72.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111211", "output": "8.26 8.26 8.26\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nY 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nI 0.757 0.243 0.243\nI 0.243 0.243 0.757\nI 0.243 0.757 0.757\nI 0.243 0.757 0.243\nI 0.757 0.243 0.757\nI 0.757 0.757 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCr3Ag2S8.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.15), 16.5\u00b0(0.29), 17.1\u00b0(0.69), 25.5\u00b0(0.26), 26.6\u00b0(0.15), 27.1\u00b0(0.38), 28.1\u00b0(0.19), 30.5\u00b0(0.48), 30.8\u00b0(0.33), 33.3\u00b0(0.28), 33.8\u00b0(0.33), 34.6\u00b0(0.09), 41.4\u00b0(1.0), 42.4\u00b0(0.53), 45.7\u00b0(0.24), 47.9\u00b0(0.12), 51.0\u00b0(0.1), 53.9\u00b0(0.26), 54.6\u00b0(0.35), 70.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140917", "output": "13.73 3.40 5.81\n90 112 90\nNb 0.748 0.500 0.214\nCr 0.247 0.000 0.195\nCr 0.753 0.000 0.789\nCr 0.253 0.500 0.800\nAg 0.007 0.500 0.489\nAg 0.491 0.000 0.493\nS 0.134 0.500 0.985\nS 0.873 0.500 0.014\nS 0.623 0.000 0.972\nS 0.367 0.000 0.009\nS 0.159 0.000 0.498\nS 0.857 0.000 0.535\nS 0.649 0.500 0.510\nS 0.340 0.500 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSe2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 24.3\u00b0(0.17), 28.1\u00b0(0.43), 29.9\u00b0(0.29), 30.4\u00b0(0.33), 31.9\u00b0(0.39), 34.0\u00b0(0.33), 35.7\u00b0(0.35), 36.1\u00b0(0.21), 38.4\u00b0(0.26), 38.9\u00b0(0.26), 41.9\u00b0(0.54), 43.2\u00b0(0.17), 47.2\u00b0(0.24), 49.8\u00b0(0.76), 50.1\u00b0(0.21), 50.5\u00b0(0.46), 65.8\u00b0(0.3), 83.4\u00b0(0.25), 85.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140", "output": "5.88 5.98 7.54\n90 90 90\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nSe 0.612 0.118 0.097\nSe 0.112 0.382 0.903\nSe 0.388 0.618 0.403\nSe 0.888 0.882 0.597\nSe 0.112 0.118 0.403\nSe 0.612 0.382 0.597\nSe 0.888 0.618 0.097\nSe 0.388 0.882 0.903"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVCl.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.91), 31.8\u00b0(0.7), 39.8\u00b0(0.41), 41.0\u00b0(1.0), 47.7\u00b0(0.12), 52.8\u00b0(0.88), 58.5\u00b0(0.12), 64.7\u00b0(0.08), 66.5\u00b0(0.07), 73.9\u00b0(0.11), 74.7\u00b0(0.14), 81.2\u00b0(0.21), 83.5\u00b0(0.19), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136370", "output": "4.40 4.40 2.81\n90 90 120\nLi 0.333 0.667 0.000\nV 0.667 0.333 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SnSe3.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 26.9\u00b0(0.96), 43.8\u00b0(0.23), 44.6\u00b0(0.99), 52.2\u00b0(0.28), 52.6\u00b0(0.27), 53.1\u00b0(0.19), 64.2\u00b0(0.14), 65.5\u00b0(0.06), 70.4\u00b0(0.06), 81.1\u00b0(0.15), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109764", "output": "7.05 7.05 7.05\n145 132 59\nCu 0.840 0.829 0.011\nCu 0.182 0.171 0.011\nSn 0.481 0.500 0.981\nSe 0.053 0.321 0.732\nSe 0.411 0.679 0.732\nSe 0.784 -0.000 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNiP.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.43), 34.5\u00b0(0.05), 39.8\u00b0(1.0), 41.7\u00b0(0.8), 49.6\u00b0(0.09), 53.6\u00b0(0.08), 59.0\u00b0(0.26), 65.4\u00b0(0.08), 72.2\u00b0(0.16), 73.5\u00b0(0.28), 85.7\u00b0(0.11), 86.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13893", "output": "4.53 4.53 5.20\n90 90 119\nZr 0.333 0.667 0.750\nZr 0.667 0.333 0.250\nNi 0.000 0.000 0.500\nNi 0.000 0.000 0.000\nP 0.667 0.333 0.750\nP 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPr2Ru.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.16), 24.7\u00b0(0.27), 35.2\u00b0(1.0), 41.6\u00b0(0.09), 43.5\u00b0(0.08), 50.7\u00b0(0.2), 57.2\u00b0(0.11), 63.3\u00b0(0.37), 74.5\u00b0(0.12), 79.9\u00b0(0.05), 85.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41710", "output": "5.09 5.09 5.09\n60 60 60\nLi 0.250 0.250 0.250\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Ti3AlS8.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.2), 15.0\u00b0(0.3), 24.1\u00b0(0.1), 28.3\u00b0(0.13), 28.8\u00b0(0.27), 30.3\u00b0(0.09), 34.8\u00b0(1.0), 45.3\u00b0(0.11), 45.8\u00b0(0.18), 49.4\u00b0(0.52), 50.7\u00b0(0.47), 60.8\u00b0(0.05), 63.0\u00b0(0.12), 73.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140518", "output": "7.38 7.38 7.38\n58 58 58\nMg 0.873 0.873 0.873\nMg 0.127 0.127 0.127\nTi 0.500 0.500 1.000\nTi 1.000 0.500 0.500\nTi 0.500 1.000 0.500\nAl 0.500 0.500 0.500\nS 0.741 0.741 0.741\nS 0.264 0.264 0.719\nS 0.264 0.719 0.264\nS 0.719 0.264 0.264\nS 0.736 0.281 0.736\nS 0.281 0.736 0.736\nS 0.259 0.259 0.259\nS 0.736 0.736 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZnPt2.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.19), 39.4\u00b0(1.0), 48.7\u00b0(0.06), 56.9\u00b0(0.17), 71.4\u00b0(0.35), 84.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177346", "output": "4.58 4.58 4.58\n60 60 60\nZr 0.750 0.750 0.750\nZn 0.250 0.250 0.250\nPt -0.000 -0.000 -0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3Se4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.13), 15.9\u00b0(0.1), 30.3\u00b0(0.14), 31.4\u00b0(0.3), 31.7\u00b0(0.94), 32.2\u00b0(1.0), 33.4\u00b0(0.1), 41.0\u00b0(0.18), 41.4\u00b0(0.51), 42.1\u00b0(0.47), 49.4\u00b0(0.63), 49.7\u00b0(0.33), 54.0\u00b0(0.1), 54.5\u00b0(0.1), 55.3\u00b0(0.22), 60.5\u00b0(0.17), 63.1\u00b0(0.12), 67.3\u00b0(0.14), 82.7\u00b0(0.1), 84.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18470", "output": "3.67 6.41 6.88\n116 105 90\nCr 0.500 0.500 0.000\nCr 0.238 0.217 0.475\nCr 0.762 0.783 0.525\nSe 0.866 0.523 0.733\nSe 0.134 0.477 0.267\nSe 0.379 0.049 0.757\nSe 0.621 0.951 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMnO3.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 40.8\u00b0(0.15), 47.5\u00b0(0.39), 59.1\u00b0(0.37), 69.4\u00b0(0.22), 79.1\u00b0(0.15), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36643", "output": "3.83 3.83 3.83\n90 90 90\nSr 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCuF.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.26), 37.1\u00b0(1.0), 46.8\u00b0(0.41), 52.3\u00b0(0.1), 59.6\u00b0(0.06), 61.1\u00b0(0.2), 72.8\u00b0(0.2), 80.4\u00b0(0.18), 86.9\u00b0(0.06), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186333", "output": "3.88 3.88 3.50\n90 90 119\nZr 0.667 0.333 0.500\nCu -0.000 -0.000 -0.000\nF 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCu2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.16), 34.0\u00b0(1.0), 42.1\u00b0(0.49), 48.8\u00b0(0.11), 55.2\u00b0(0.27), 66.4\u00b0(0.25), 71.7\u00b0(0.22), 76.9\u00b0(0.08), 81.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93926", "output": "4.30 5.69 5.69\n81 67 67\nNd 0.500 0.750 0.250\nNd 0.500 0.250 0.750\nCu 0.167 0.333 0.333\nCu 0.833 0.667 0.667\nCu 0.833 0.167 0.167\nCu 0.167 0.833 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USn2.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.07), 33.3\u00b0(1.0), 36.2\u00b0(0.2), 38.8\u00b0(0.17), 40.6\u00b0(0.17), 54.1\u00b0(0.12), 55.5\u00b0(0.12), 57.5\u00b0(0.11), 63.2\u00b0(0.12), 66.8\u00b0(0.16), 69.2\u00b0(0.14), 69.8\u00b0(0.12), 89.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110939", "output": "7.77 7.77 4.64\n90 90 146\nU 0.847 0.153 0.500\nU 0.153 0.847 0.500\nSn 0.677 0.323 0.000\nSn 0.323 0.677 0.000\nSn 0.500 0.500 0.500\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.1), 22.0\u00b0(0.1), 27.1\u00b0(1.0), 31.3\u00b0(0.3), 31.7\u00b0(0.17), 35.2\u00b0(0.06), 45.1\u00b0(0.22), 53.2\u00b0(0.23), 53.8\u00b0(0.13), 55.9\u00b0(0.12), 72.5\u00b0(0.1), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104924", "output": "4.05 4.05 5.64\n90 90 90\nSr 0.500 0.500 0.500\nCa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2GeSe4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.13), 16.8\u00b0(0.11), 17.2\u00b0(0.15), 22.5\u00b0(0.18), 28.0\u00b0(0.51), 29.4\u00b0(0.58), 30.6\u00b0(0.15), 34.1\u00b0(1.0), 34.7\u00b0(0.38), 41.2\u00b0(0.25), 45.2\u00b0(0.17), 48.1\u00b0(0.16), 52.2\u00b0(0.23), 52.8\u00b0(0.16), 55.1\u00b0(0.09), 60.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13102", "output": "6.47 6.47 10.34\n90 90 109\nSr 0.747 0.362 0.250\nSr 0.362 0.747 0.750\nSr 0.002 0.002 0.500\nSr 0.002 0.002 0.000\nGe 0.760 0.312 0.750\nGe 0.312 0.760 0.250\nSe 0.264 0.114 0.250\nSe 0.114 0.264 0.750\nSe 0.702 0.836 0.250\nSe 0.836 0.702 0.750\nSe 0.137 0.572 0.441\nSe 0.572 0.137 0.559\nSe 0.137 0.572 0.059\nSe 0.572 0.137 0.941"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlIn.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.28), 22.4\u00b0(0.2), 31.9\u00b0(1.0), 37.6\u00b0(0.15), 39.4\u00b0(0.06), 45.8\u00b0(0.19), 50.2\u00b0(0.06), 51.6\u00b0(0.08), 56.9\u00b0(0.4), 60.7\u00b0(0.05), 66.7\u00b0(0.11), 70.2\u00b0(0.05), 75.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66568", "output": "5.61 5.61 5.61\n60 60 60\nBa 0.750 0.750 0.750\nTl 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiF2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 34.8\u00b0(0.66), 39.2\u00b0(0.1), 40.1\u00b0(0.19), 44.1\u00b0(0.05), 53.4\u00b0(0.7), 56.7\u00b0(0.2), 59.3\u00b0(0.11), 64.1\u00b0(0.11), 66.6\u00b0(0.14), 68.2\u00b0(0.22), 81.6\u00b0(0.06), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24390", "output": "4.59 4.59 3.12\n90 90 90\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nF 0.699 0.699 0.000\nF 0.199 0.801 0.500\nF 0.301 0.301 0.000\nF 0.801 0.199 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN2O.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.16), 25.5\u00b0(0.83), 30.0\u00b0(1.0), 33.3\u00b0(0.25), 35.8\u00b0(0.19), 42.9\u00b0(0.17), 43.6\u00b0(0.06), 45.4\u00b0(0.11), 48.2\u00b0(0.06), 64.2\u00b0(0.06), 72.5\u00b0(0.07), 80.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91795", "output": "6.23 4.22 4.22\n90 90 90\nC 0.362 0.000 0.500\nC 0.638 0.500 0.000\nN 0.167 0.890 0.390\nN 0.833 0.610 0.890\nN 0.167 0.110 0.610\nN 0.833 0.390 0.110\nO 0.555 0.000 0.500\nO 0.445 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5Ni2Sb.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.31), 31.9\u00b0(0.33), 33.3\u00b0(1.0), 36.1\u00b0(0.35), 37.3\u00b0(0.58), 53.7\u00b0(0.1), 55.7\u00b0(0.14), 58.5\u00b0(0.22), 69.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22404", "output": "7.63 7.63 8.50\n116 116 90\nDy 0.207 0.019 0.726\nDy 0.019 0.519 0.726\nDy 0.707 0.207 0.726\nDy 0.981 0.481 0.274\nDy 0.519 0.707 0.726\nDy 0.793 0.981 0.274\nDy 0.481 0.293 0.274\nDy 0.293 0.793 0.274\nDy 0.500 0.500 0.000\nDy 0.000 0.000 0.000\nNi 0.367 0.867 0.000\nNi 0.133 0.367 0.000\nNi 0.633 0.133 -0.000\nNi 0.867 0.633 -0.000\nSb 0.250 0.250 0.500\nSb 0.750 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePd3.\nThe XRD pattern shows main peaks at: 37.5\u00b0(1.0), 43.5\u00b0(0.46), 63.3\u00b0(0.32), 75.9\u00b0(0.38), 79.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20577", "output": "4.16 4.16 4.16\n90 90 90\nCe 0.000 0.000 0.000\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMoO3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 32.7\u00b0(0.95), 47.0\u00b0(0.46), 52.9\u00b0(0.32), 58.5\u00b0(0.36), 68.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36979", "output": "5.46 5.46 5.48\n60 60 60\nNa 0.256 0.256 0.233\nNa 0.756 0.756 0.733\nMo 0.006 0.006 0.983\nMo 0.506 0.506 0.483\nO 0.711 0.800 0.233\nO 0.256 0.711 0.233\nO 0.800 0.256 0.233\nO 0.756 0.300 0.733\nO 0.300 0.211 0.733\nO 0.211 0.756 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3W2Se.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.7\u00b0(0.12), 11.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28818", "output": "3.51 3.51 37.79\n90 90 119\nTe 0.333 0.667 0.327\nTe 0.333 0.667 0.708\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.611\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.278\nW 0.667 0.333 0.659\nSe 0.667 0.333 0.054\nSe 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CuSbBr6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.29), 23.1\u00b0(0.29), 28.4\u00b0(0.64), 32.9\u00b0(1.0), 47.3\u00b0(0.76), 58.8\u00b0(0.25), 69.1\u00b0(0.12), 78.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109242", "output": "7.69 7.69 7.69\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nBr 0.741 0.259 0.259\nBr 0.259 0.259 0.741\nBr 0.259 0.741 0.741\nBr 0.259 0.741 0.259\nBr 0.741 0.259 0.741\nBr 0.741 0.741 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPa3.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 38.2\u00b0(0.54), 55.2\u00b0(0.38), 65.8\u00b0(0.45), 69.1\u00b0(0.14), 81.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125690", "output": "4.71 4.71 4.71\n90 90 90\nHo 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSi2Ni2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.55), 32.2\u00b0(0.08), 36.5\u00b0(0.51), 37.5\u00b0(1.0), 38.0\u00b0(0.15), 46.2\u00b0(0.37), 53.7\u00b0(0.16), 60.2\u00b0(0.24), 61.2\u00b0(0.14), 67.4\u00b0(0.11), 68.3\u00b0(0.16), 79.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16734", "output": "3.93 3.93 5.50\n110 110 89\nLu 0.000 0.000 0.000\nSi 0.625 0.625 0.250\nSi 0.375 0.375 0.750\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr5Au2O8.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.78), 21.3\u00b0(0.08), 30.2\u00b0(0.71), 31.2\u00b0(0.8), 33.9\u00b0(0.29), 34.8\u00b0(1.0), 43.3\u00b0(0.5), 44.0\u00b0(0.51), 54.3\u00b0(0.21), 56.1\u00b0(0.13), 56.7\u00b0(0.37), 62.9\u00b0(0.13), 65.1\u00b0(0.19), 71.3\u00b0(0.08), 73.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12955", "output": "6.56 6.76 6.76\n76 60 60\nSr 0.528 0.500 0.945\nSr 0.972 0.500 0.055\nSr 0.972 0.056 0.500\nSr 0.528 0.944 0.500\nSr 0.250 0.500 0.500\nAu 0.500 0.000 0.000\nAu 0.000 0.000 0.000\nO 0.756 0.755 0.755\nO 0.267 0.245 0.245\nO 0.488 0.755 0.245\nO 0.488 0.245 0.755\nO 0.012 0.245 0.755\nO 0.012 0.755 0.245\nO 0.744 0.245 0.245\nO 0.233 0.755 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Ir2N4.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.83), 20.0\u00b0(0.17), 20.4\u00b0(0.18), 29.5\u00b0(0.78), 29.9\u00b0(1.0), 30.5\u00b0(0.12), 31.3\u00b0(0.1), 32.3\u00b0(0.13), 34.3\u00b0(0.62), 36.6\u00b0(0.14), 38.8\u00b0(0.38), 40.6\u00b0(0.55), 42.0\u00b0(0.17), 44.3\u00b0(0.25), 53.3\u00b0(0.11), 56.5\u00b0(0.1), 57.6\u00b0(0.12), 62.0\u00b0(0.19), 64.3\u00b0(0.14), 65.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111850", "output": "7.37 9.29 5.55\n90 91 129\nSr 0.237 0.967 0.056\nSr 0.763 0.730 0.444\nSr 0.763 0.033 0.944\nSr 0.237 0.270 0.556\nSr -0.000 0.597 0.750\nSr 0.000 0.403 0.250\nIr 0.532 0.380 0.086\nIr 0.468 0.847 0.414\nIr 0.532 0.153 0.586\nIr 0.468 0.620 0.914\nN 0.329 0.730 0.076\nN 0.214 0.937 0.540\nN 0.786 0.723 0.960\nN 0.786 0.063 0.460\nN 0.214 0.277 0.040\nN 0.671 0.270 0.924\nN 0.329 0.599 0.576\nN 0.671 0.401 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHfBe2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.08), 24.8\u00b0(1.0), 37.5\u00b0(0.31), 38.1\u00b0(0.71), 39.4\u00b0(0.15), 46.5\u00b0(0.19), 53.4\u00b0(0.23), 55.5\u00b0(0.11), 61.2\u00b0(0.17), 62.6\u00b0(0.16), 67.9\u00b0(0.06), 70.6\u00b0(0.11), 75.3\u00b0(0.09), 80.6\u00b0(0.15), 81.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64954", "output": "5.34 5.34 5.34\n137 137 62\nY 0.750 0.250 0.500\nHf 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2H4Ru.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.08), 30.3\u00b0(1.0), 33.3\u00b0(0.42), 38.5\u00b0(0.12), 39.9\u00b0(0.06), 47.8\u00b0(0.15), 51.8\u00b0(0.19), 57.6\u00b0(0.33), 62.9\u00b0(0.1), 64.6\u00b0(0.08), 78.0\u00b0(0.07), 79.6\u00b0(0.07), 82.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155196", "output": "7.51 7.51 7.51\n150 150 42\nRb 0.348 0.348 0.000\nRb 0.652 0.652 0.000\nH 0.125 0.125 0.000\nH 0.875 0.875 0.000\nH 0.500 0.000 0.500\nH 0.000 0.500 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCo2O4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.87), 36.6\u00b0(1.0), 38.2\u00b0(0.19), 44.5\u00b0(0.56), 58.9\u00b0(0.36), 64.7\u00b0(0.58), 81.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10747", "output": "5.76 5.76 5.76\n119 119 90\nMg 0.375 0.625 0.750\nMg 0.625 0.375 0.250\nCo -0.000 0.000 0.500\nCo -0.000 0.500 0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.000 0.000\nO 0.764 0.792 0.528\nO 0.764 0.236 0.972\nO 0.208 0.236 0.972\nO 0.236 0.208 0.472\nO 0.236 0.764 0.472\nO 0.236 0.764 0.028\nO 0.764 0.236 0.528\nO 0.792 0.764 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UGa5Co.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.19), 21.0\u00b0(0.36), 24.8\u00b0(0.08), 32.7\u00b0(0.64), 33.9\u00b0(0.21), 40.2\u00b0(1.0), 42.7\u00b0(0.56), 48.0\u00b0(0.08), 55.6\u00b0(0.11), 60.0\u00b0(0.22), 62.0\u00b0(0.18), 63.2\u00b0(0.09), 71.4\u00b0(0.08), 71.9\u00b0(0.13), 76.5\u00b0(0.36), 77.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15436", "output": "4.24 4.24 6.76\n90 90 90\nU 0.000 0.000 0.000\nGa 0.500 0.500 0.000\nGa 0.000 0.500 0.309\nGa 0.500 0.000 0.309\nGa 0.000 0.500 0.691\nGa 0.500 0.000 0.691\nCo 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaCO3F.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.32), 28.4\u00b0(1.0), 35.1\u00b0(0.76), 40.4\u00b0(0.47), 40.8\u00b0(0.41), 45.8\u00b0(0.63), 54.6\u00b0(0.39), 58.8\u00b0(0.21), 63.0\u00b0(0.1), 74.3\u00b0(0.14), 77.6\u00b0(0.12), 88.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86949", "output": "5.11 5.11 4.47\n90 90 120\nK 0.000 0.000 0.000\nCa 0.333 0.667 0.500\nC 0.667 0.333 0.500\nO 0.813 0.626 0.500\nO 0.374 0.187 0.500\nO 0.813 0.187 0.500\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYPt2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.09), 26.9\u00b0(0.47), 38.5\u00b0(1.0), 47.6\u00b0(0.14), 55.5\u00b0(0.19), 62.8\u00b0(0.18), 69.6\u00b0(0.36), 82.4\u00b0(0.12), 88.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180740", "output": "4.68 4.68 4.68\n60 60 60\nLi 0.500 0.500 0.500\nY 0.000 0.000 -0.000\nPt 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbFeO.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.14), 34.4\u00b0(1.0), 46.0\u00b0(0.1), 52.8\u00b0(0.2), 61.5\u00b0(0.15), 64.5\u00b0(0.31), 85.3\u00b0(0.06), 88.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180005", "output": "3.47 3.47 5.24\n90 90 120\nRb 0.000 -0.000 0.000\nFe 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAs2O6.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.05), 27.7\u00b0(1.0), 36.5\u00b0(0.33), 41.0\u00b0(0.06), 46.4\u00b0(0.21), 52.6\u00b0(0.37), 60.4\u00b0(0.21), 65.6\u00b0(0.11), 72.9\u00b0(0.06), 77.6\u00b0(0.06), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86968", "output": "4.93 4.93 4.91\n90 90 119\nCd 0.000 0.000 0.000\nAs 0.667 0.333 0.500\nAs 0.333 0.667 0.500\nO 0.624 0.624 0.712\nO 0.376 0.000 0.712\nO -0.000 0.376 0.712\nO 0.624 0.000 0.288\nO 0.000 0.624 0.288\nO 0.376 0.376 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCoO3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.35), 22.4\u00b0(0.25), 25.4\u00b0(0.74), 35.0\u00b0(0.97), 37.3\u00b0(0.9), 42.9\u00b0(0.77), 52.1\u00b0(0.46), 57.2\u00b0(1.0), 65.8\u00b0(0.38), 67.2\u00b0(0.53), 77.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168452", "output": "4.82 5.14 4.82\n89 60 117\nAl 0.292 0.438 0.854\nAl 0.708 0.562 0.146\nCo 0.310 0.965 0.345\nCo 0.690 0.035 0.655\nO 0.802 0.747 0.752\nO 0.807 0.253 0.945\nO 0.498 0.747 0.447\nO 0.502 0.253 0.553\nO 0.193 0.747 0.055\nO 0.198 0.253 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSeCl2.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 20.9\u00b0(0.07), 35.7\u00b0(0.69), 40.8\u00b0(0.35), 42.2\u00b0(0.13), 43.1\u00b0(0.29), 52.1\u00b0(0.11), 59.1\u00b0(0.11), 60.4\u00b0(0.06), 69.8\u00b0(0.06), 70.9\u00b0(0.17), 75.9\u00b0(0.1), 82.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178765", "output": "3.13 3.13 8.49\n90 90 90\nNb 0.500 0.500 0.631\nSe 0.000 0.000 0.812\nCl -0.000 0.000 0.441\nCl 0.500 0.500 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZn4N4.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.1), 26.2\u00b0(0.22), 30.9\u00b0(0.12), 32.0\u00b0(0.31), 33.5\u00b0(0.17), 34.1\u00b0(1.0), 34.9\u00b0(0.23), 35.6\u00b0(0.69), 36.1\u00b0(0.84), 37.7\u00b0(0.7), 38.2\u00b0(0.56), 41.5\u00b0(0.17), 45.6\u00b0(0.26), 46.7\u00b0(0.07), 50.5\u00b0(0.09), 54.5\u00b0(0.41), 61.7\u00b0(0.12), 68.0\u00b0(0.11), 71.9\u00b0(0.07), 72.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137707", "output": "5.55 5.62 8.77\n65 87 65\nZr 0.770 0.737 0.810\nZr 0.230 0.263 0.190\nZn 0.730 0.073 0.444\nZn 0.227 0.541 0.441\nZn 0.773 0.459 0.559\nZn 0.270 0.927 0.556\nZn 0.798 0.116 0.068\nZn 0.335 0.368 0.787\nZn 0.665 0.632 0.213\nZn 0.202 0.884 0.932\nN 0.400 0.807 0.348\nN 0.962 0.668 0.604\nN 0.038 0.332 0.396\nN 0.898 0.757 0.034\nN 0.102 0.243 0.966\nN 0.418 0.688 0.799\nN 0.582 0.312 0.201\nN 0.600 0.193 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYHg2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.81), 16.0\u00b0(0.08), 28.7\u00b0(0.57), 29.6\u00b0(0.56), 31.0\u00b0(1.0), 32.3\u00b0(0.25), 34.5\u00b0(0.42), 41.7\u00b0(0.43), 43.4\u00b0(0.8), 52.3\u00b0(0.21), 56.5\u00b0(0.09), 59.3\u00b0(0.07), 61.2\u00b0(0.29), 64.6\u00b0(0.12), 65.1\u00b0(0.12), 67.7\u00b0(0.11), 72.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80748", "output": "12.07 6.98 6.98\n26 30 30\nNa 0.000 0.000 0.000\nY 0.500 -0.000 -0.000\nHg 0.750 0.000 0.000\nHg 0.250 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCl2O8.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.63), 21.8\u00b0(0.46), 23.0\u00b0(0.19), 27.2\u00b0(1.0), 30.1\u00b0(0.2), 36.7\u00b0(0.11), 37.4\u00b0(0.29), 39.6\u00b0(0.11), 40.3\u00b0(0.15), 45.7\u00b0(0.1), 46.9\u00b0(0.11), 48.7\u00b0(0.1), 52.3\u00b0(0.09), 65.6\u00b0(0.15), 67.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60671", "output": "7.59 7.59 7.59\n36 36 36\nCo 0.000 0.000 0.000\nCl 0.749 0.749 0.749\nCl 0.251 0.251 0.251\nO 0.816 0.816 0.816\nO 0.184 0.184 0.184\nO 0.005 0.430 0.738\nO 0.262 -0.005 0.570\nO 0.570 0.262 -0.005\nO -0.005 0.570 0.262\nO 0.738 0.005 0.430\nO 0.430 0.738 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSe2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 29.8\u00b0(0.16), 30.4\u00b0(0.45), 32.8\u00b0(0.28), 36.2\u00b0(0.67), 40.7\u00b0(0.4), 45.7\u00b0(0.26), 51.6\u00b0(0.07), 52.6\u00b0(0.12), 53.3\u00b0(0.36), 55.8\u00b0(0.11), 63.4\u00b0(0.07), 68.7\u00b0(0.13), 74.4\u00b0(0.09), 89.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-596", "output": "3.48 3.47 6.82\n82 74 59\nTa 0.082 0.836 -0.000\nSe 0.877 0.504 0.745\nSe 0.619 0.504 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCu3S2.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.96), 22.6\u00b0(0.12), 26.2\u00b0(0.19), 27.3\u00b0(0.19), 31.1\u00b0(0.45), 31.6\u00b0(0.15), 33.0\u00b0(0.21), 34.3\u00b0(0.39), 34.8\u00b0(1.0), 36.8\u00b0(0.12), 39.6\u00b0(0.58), 42.5\u00b0(0.23), 46.2\u00b0(0.45), 49.4\u00b0(0.17), 50.3\u00b0(0.2), 51.4\u00b0(0.15), 52.0\u00b0(0.26), 54.7\u00b0(0.12), 57.9\u00b0(0.15), 70.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10721", "output": "3.93 7.62 8.50\n111 90 104\nRb 0.866 0.731 0.959\nRb 0.134 0.269 0.041\nCu 0.406 0.811 0.361\nCu 0.309 0.617 0.583\nCu 0.067 0.135 0.413\nCu 0.933 0.865 0.587\nCu 0.691 0.383 0.417\nCu 0.594 0.189 0.639\nS 0.809 0.619 0.311\nS 0.191 0.381 0.689\nS 0.525 0.051 0.248\nS 0.475 0.949 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSb2Pd.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.12), 26.7\u00b0(0.12), 29.4\u00b0(0.06), 33.3\u00b0(1.0), 36.1\u00b0(0.09), 39.9\u00b0(0.43), 46.2\u00b0(0.07), 48.7\u00b0(0.07), 50.1\u00b0(0.12), 53.1\u00b0(0.09), 54.9\u00b0(0.11), 57.7\u00b0(0.14), 65.9\u00b0(0.1), 68.3\u00b0(0.26), 70.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17738", "output": "4.52 4.52 9.96\n90 90 90\nPr 0.500 0.000 0.753\nPr 0.000 0.500 0.247\nSb 0.500 0.000 0.153\nSb 0.000 0.500 0.847\nSb 0.500 0.500 0.500\nSb 0.000 0.000 0.500\nPd 0.500 0.500 0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn3Pd.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.15), 29.0\u00b0(0.08), 30.5\u00b0(0.37), 32.1\u00b0(0.64), 34.1\u00b0(1.0), 36.8\u00b0(0.37), 38.7\u00b0(0.21), 40.9\u00b0(0.18), 41.3\u00b0(0.63), 43.8\u00b0(0.41), 52.0\u00b0(0.17), 56.6\u00b0(0.23), 59.0\u00b0(0.1), 59.9\u00b0(0.27), 62.0\u00b0(0.08), 65.2\u00b0(0.09), 65.8\u00b0(0.25), 71.5\u00b0(0.17), 77.1\u00b0(0.11), 80.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154340", "output": "9.38 9.38 6.60\n90 90 139\nSn 0.840 0.840 0.662\nSn 0.660 0.660 0.162\nSn 0.340 0.340 0.838\nSn 0.160 0.160 0.338\nSn 0.838 0.502 0.829\nSn 0.662 0.998 0.329\nSn 0.002 0.338 0.671\nSn 0.498 0.162 0.171\nSn 0.162 0.498 0.171\nSn 0.338 0.002 0.671\nSn 0.998 0.662 0.329\nSn 0.502 0.838 0.829\nPd 0.085 0.915 0.000\nPd 0.415 0.585 0.500\nPd 0.915 0.085 0.000\nPd 0.585 0.415 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCu.\nThe XRD pattern shows main peaks at: 30.2\u00b0(1.0), 42.7\u00b0(0.71), 43.9\u00b0(0.63), 53.2\u00b0(0.21), 61.2\u00b0(0.14), 62.9\u00b0(0.2), 70.5\u00b0(0.17), 77.5\u00b0(0.07), 78.2\u00b0(0.1), 79.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79191", "output": "4.23 4.23 4.99\n90 90 120\nIn 0.667 0.333 0.750\nIn 0.333 0.667 0.250\nCu 0.000 0.000 0.500\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.08), 30.0\u00b0(0.09), 32.6\u00b0(0.61), 33.4\u00b0(0.21), 34.5\u00b0(0.19), 36.8\u00b0(0.36), 44.7\u00b0(0.12), 45.5\u00b0(1.0), 47.4\u00b0(0.93), 49.0\u00b0(0.32), 53.5\u00b0(0.19), 55.0\u00b0(0.24), 59.8\u00b0(0.21), 70.2\u00b0(0.08), 70.9\u00b0(0.08), 72.7\u00b0(0.11), 78.2\u00b0(0.2), 79.5\u00b0(0.12), 80.8\u00b0(0.13), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17944", "output": "3.10 5.37 5.95\n90 90 90\nCr 0.250 0.508 0.691\nCr 0.750 0.492 0.309\nCr 0.250 0.008 0.809\nCr 0.750 0.992 0.191\nP 0.250 0.687 0.067\nP 0.750 0.313 0.933\nP 0.250 0.187 0.433\nP 0.750 0.813 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeH.\nThe XRD pattern shows main peaks at: 41.7\u00b0(1.0), 48.5\u00b0(0.54), 71.0\u00b0(0.31), 85.8\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36299", "output": "2.66 2.66 2.66\n60 60 60\nFe 0.000 0.000 0.000\nH 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSmSn2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.06), 24.4\u00b0(0.16), 28.2\u00b0(0.14), 30.9\u00b0(0.13), 31.6\u00b0(1.0), 34.7\u00b0(0.18), 40.1\u00b0(0.18), 40.4\u00b0(0.18), 43.1\u00b0(0.09), 47.7\u00b0(0.09), 50.0\u00b0(0.06), 51.5\u00b0(0.06), 54.3\u00b0(0.1), 58.2\u00b0(0.12), 60.6\u00b0(0.06), 64.0\u00b0(0.07), 65.9\u00b0(0.05), 67.5\u00b0(0.12), 68.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90687", "output": "4.47 4.50 9.75\n90 103 90\nLi 0.675 0.750 0.351\nLi 0.325 0.250 0.649\nSm 0.893 0.750 0.786\nSm 0.107 0.250 0.214\nSn 0.545 0.750 0.090\nSn 0.455 0.250 0.910\nSn 0.251 0.750 0.501\nSn 0.749 0.250 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSe.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.31), 18.9\u00b0(0.11), 20.8\u00b0(0.38), 26.8\u00b0(1.0), 29.9\u00b0(0.15), 31.5\u00b0(0.42), 32.2\u00b0(0.49), 32.7\u00b0(0.41), 38.2\u00b0(0.29), 39.4\u00b0(0.58), 40.0\u00b0(0.29), 41.5\u00b0(0.12), 42.4\u00b0(0.28), 48.1\u00b0(0.09), 50.8\u00b0(0.1), 51.8\u00b0(0.1), 56.1\u00b0(0.13), 58.9\u00b0(0.11), 59.6\u00b0(0.1), 60.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118576", "output": "4.57 4.91 6.30\n74 69 90\nK -0.051 0.116 -0.133\nK 0.706 0.613 0.366\nSe 0.415 0.563 0.935\nSe 0.239 0.165 0.298"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4HgGe.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.08), 17.9\u00b0(0.06), 25.4\u00b0(0.27), 29.9\u00b0(1.0), 31.2\u00b0(0.38), 44.8\u00b0(0.11), 47.6\u00b0(0.35), 52.2\u00b0(0.3), 58.9\u00b0(0.05), 61.3\u00b0(0.13), 62.1\u00b0(0.16), 71.1\u00b0(0.06), 73.3\u00b0(0.24), 76.9\u00b0(0.05), 84.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64194", "output": "7.01 7.01 7.01\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nHg 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNbTcRu.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.07), 39.7\u00b0(1.0), 57.4\u00b0(0.16), 72.0\u00b0(0.35), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189190", "output": "4.54 4.54 4.54\n60 60 60\nRu 0.750 0.750 0.750\nNb 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.98), 36.1\u00b0(0.85), 44.6\u00b0(1.0), 52.0\u00b0(0.45), 58.7\u00b0(0.38), 64.9\u00b0(0.31), 76.6\u00b0(0.24), 82.2\u00b0(0.19), 87.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180053", "output": "3.52 3.52 3.52\n90 90 90\nY 0.000 0.000 0.000\nH 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd2SnGeAs4.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 41.7\u00b0(0.26), 42.4\u00b0(0.46), 49.5\u00b0(0.33), 50.8\u00b0(0.15), 60.5\u00b0(0.08), 66.7\u00b0(0.06), 67.8\u00b0(0.11), 76.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101738", "output": "7.34 7.34 7.34\n130 130 72\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSn 0.500 0.500 -0.000\nGe 0.750 0.250 0.500\nAs 0.106 0.134 0.501\nAs 0.633 0.605 0.499\nAs 0.395 0.894 0.028\nAs 0.866 0.367 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGaAu2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.2), 37.0\u00b0(1.0), 45.8\u00b0(0.07), 53.4\u00b0(0.18), 60.3\u00b0(0.09), 66.8\u00b0(0.34), 78.9\u00b0(0.12), 84.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37430", "output": "4.85 4.85 4.85\n60 60 60\nY 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAu2.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.17), 34.1\u00b0(1.0), 37.5\u00b0(0.98), 46.3\u00b0(0.23), 51.6\u00b0(0.3), 54.0\u00b0(0.11), 65.5\u00b0(0.3), 67.6\u00b0(0.5), 73.9\u00b0(0.07), 80.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149223", "output": "5.88 5.88 5.88\n131 109 90\nCe 0.750 0.500 0.250\nCe 0.250 0.500 0.750\nAu 0.167 0.167 0.000\nAu 0.667 0.167 0.500\nAu 0.333 0.833 0.500\nAu 0.833 0.833 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.74), 24.9\u00b0(0.96), 25.5\u00b0(1.0), 32.2\u00b0(0.51), 32.7\u00b0(0.44), 36.0\u00b0(0.63), 40.9\u00b0(0.24), 41.5\u00b0(0.5), 48.4\u00b0(0.24), 48.8\u00b0(0.3), 51.1\u00b0(0.11), 52.4\u00b0(0.12), 55.5\u00b0(0.44), 58.0\u00b0(0.14), 58.9\u00b0(0.14), 62.0\u00b0(0.18), 62.9\u00b0(0.14), 68.5\u00b0(0.1), 73.3\u00b0(0.11), 74.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136769", "output": "4.42 5.68 3.49\n90 90 39\nY 0.220 0.246 0.000\nH 0.092 -0.127 0.000\nO -0.184 0.150 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2TlMo.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.23), 27.8\u00b0(1.0), 30.9\u00b0(0.41), 31.8\u00b0(0.21), 39.7\u00b0(0.46), 42.0\u00b0(0.83), 42.7\u00b0(0.08), 51.1\u00b0(0.42), 57.3\u00b0(0.17), 64.9\u00b0(0.19), 66.5\u00b0(0.19), 67.1\u00b0(0.06), 71.4\u00b0(0.17), 73.5\u00b0(0.3), 78.2\u00b0(0.12), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70071", "output": "3.21 3.21 5.80\n90 90 90\nBe 0.000 0.000 0.827\nBe 0.000 0.000 0.173\nTl 0.500 0.500 0.500\nMo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgTe.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.07), 30.2\u00b0(1.0), 35.7\u00b0(0.67), 42.3\u00b0(0.08), 45.0\u00b0(0.11), 47.4\u00b0(0.28), 58.7\u00b0(0.3), 60.7\u00b0(0.25), 64.1\u00b0(0.12), 73.8\u00b0(0.07), 75.6\u00b0(0.07), 81.7\u00b0(0.12), 83.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184003", "output": "5.03 5.03 4.03\n90 90 120\nY 0.667 0.333 0.500\nAg -0.000 -0.000 0.000\nTe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr5Bi3O12.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.31), 23.0\u00b0(0.07), 28.8\u00b0(0.31), 29.4\u00b0(1.0), 41.9\u00b0(0.3), 46.5\u00b0(0.06), 51.5\u00b0(0.13), 52.6\u00b0(0.3), 61.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59245", "output": "6.00 6.20 8.57\n89 89 90\nSr 0.000 0.000 0.000\nSr 0.983 0.446 0.242\nSr 0.513 0.949 0.244\nSr 0.487 0.051 0.756\nSr 0.017 0.554 0.758\nBi 0.500 0.500 0.500\nBi 0.500 0.500 -0.000\nBi -0.000 0.000 0.500\nO 0.209 0.324 0.952\nO 0.290 0.792 0.561\nO 0.329 0.788 0.947\nO 0.389 0.547 0.251\nO 0.611 0.453 0.749\nO 0.795 0.715 0.431\nO 0.710 0.208 0.439\nO 0.791 0.676 0.048\nO 0.205 0.285 0.569\nO 0.888 0.952 0.730\nO 0.671 0.212 0.053\nO 0.112 0.048 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Ca.\nThe XRD pattern shows main peaks at: 7.6\u00b0(0.14), 22.5\u00b0(0.16), 26.1\u00b0(1.0), 30.1\u00b0(0.38), 30.7\u00b0(0.15), 38.1\u00b0(0.08), 43.1\u00b0(0.13), 43.5\u00b0(0.24), 44.4\u00b0(0.08), 51.1\u00b0(0.31), 53.8\u00b0(0.12), 63.6\u00b0(0.06), 69.0\u00b0(0.06), 70.9\u00b0(0.06), 79.2\u00b0(0.08), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65614", "output": "4.20 4.20 11.66\n90 90 90\nBa 0.500 0.500 0.000\nSr 0.000 0.000 0.730\nSr 0.000 0.000 0.270\nCa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSeO3.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.6), 26.9\u00b0(1.0), 28.4\u00b0(0.41), 32.4\u00b0(0.46), 32.8\u00b0(0.91), 34.1\u00b0(0.37), 40.4\u00b0(0.44), 43.8\u00b0(0.36), 44.7\u00b0(0.16), 46.3\u00b0(0.09), 52.0\u00b0(0.22), 52.8\u00b0(0.2), 54.0\u00b0(0.21), 58.1\u00b0(0.2), 61.3\u00b0(0.12), 64.7\u00b0(0.14), 65.8\u00b0(0.09), 66.2\u00b0(0.16), 67.9\u00b0(0.1), 82.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9404", "output": "4.46 5.52 6.59\n90 107 90\nSr 0.657 0.750 0.303\nSr 0.343 0.250 0.697\nSe 0.935 0.750 0.845\nSe 0.065 0.250 0.155\nO 0.176 0.009 0.329\nO 0.824 0.509 0.671\nO 0.824 0.991 0.671\nO 0.176 0.491 0.329\nO 0.663 0.250 0.107\nO 0.337 0.750 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2YIrO6.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.1), 30.0\u00b0(1.0), 43.0\u00b0(0.32), 53.4\u00b0(0.4), 62.4\u00b0(0.18), 70.8\u00b0(0.18), 78.8\u00b0(0.06), 86.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151341", "output": "5.95 5.95 5.95\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nY 0.000 0.000 0.000\nIr 0.500 0.500 0.500\nO 0.263 0.737 0.737\nO 0.737 0.263 0.263\nO 0.263 0.737 0.263\nO 0.737 0.263 0.737\nO 0.737 0.737 0.263\nO 0.263 0.263 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2SnS5.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.13), 22.5\u00b0(0.38), 23.8\u00b0(0.24), 26.0\u00b0(1.0), 27.0\u00b0(0.31), 32.6\u00b0(0.74), 33.5\u00b0(0.22), 34.3\u00b0(0.32), 35.4\u00b0(0.65), 37.6\u00b0(0.24), 38.7\u00b0(0.31), 41.6\u00b0(0.14), 43.9\u00b0(0.23), 44.7\u00b0(0.32), 45.2\u00b0(0.18), 47.3\u00b0(0.27), 52.5\u00b0(0.33), 59.8\u00b0(0.12), 66.8\u00b0(0.15), 68.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154278", "output": "4.06 7.91 11.36\n90 90 90\nLa 0.500 0.925 0.331\nLa 0.500 0.075 0.669\nLa 0.500 0.425 0.169\nLa 0.500 0.575 0.831\nSn 0.000 0.000 0.000\nSn 0.000 0.500 0.500\nS 0.000 0.500 0.000\nS 0.000 0.000 0.500\nS 0.000 0.644 0.296\nS 0.000 0.356 0.704\nS 0.000 0.144 0.204\nS 0.000 0.856 0.796\nS 0.500 0.808 0.069\nS 0.500 0.192 0.931\nS 0.500 0.308 0.431\nS 0.500 0.692 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2CdIr.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 52.1\u00b0(0.18), 65.1\u00b0(0.35), 76.8\u00b0(0.11), 87.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161282", "output": "4.97 4.97 4.97\n60 60 60\nEr 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nCd 0.250 0.250 0.250\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMn2Be.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.47), 45.3\u00b0(1.0), 53.7\u00b0(0.19), 66.0\u00b0(0.14), 72.8\u00b0(0.06), 83.7\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68241", "output": "4.00 4.00 4.00\n120 120 89\nMg 0.750 0.250 0.500\nMn 0.000 0.000 0.000\nMn 0.250 0.750 0.500\nBe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InPd2.\nThe XRD pattern shows main peaks at: 35.8\u00b0(0.05), 37.9\u00b0(0.83), 38.6\u00b0(1.0), 39.5\u00b0(0.27), 41.8\u00b0(0.07), 42.6\u00b0(0.38), 45.4\u00b0(0.43), 54.3\u00b0(0.06), 58.4\u00b0(0.07), 64.0\u00b0(0.29), 66.3\u00b0(0.07), 73.4\u00b0(0.09), 74.8\u00b0(0.1), 75.2\u00b0(0.13), 82.0\u00b0(0.09), 85.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151737", "output": "4.25 5.72 8.37\n90 90 90\nIn 0.250 0.823 0.600\nIn 0.750 0.677 0.100\nIn 0.750 0.177 0.400\nIn 0.250 0.323 0.900\nPd 0.250 0.844 0.928\nPd 0.750 0.656 0.428\nPd 0.750 0.156 0.072\nPd 0.250 0.344 0.572\nPd 0.250 0.929 0.270\nPd 0.750 0.571 0.770\nPd 0.750 0.071 0.730\nPd 0.250 0.429 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbTe.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.62), 28.9\u00b0(0.08), 30.6\u00b0(0.27), 33.9\u00b0(1.0), 42.6\u00b0(0.6), 43.9\u00b0(0.14), 54.4\u00b0(0.32), 56.6\u00b0(0.1), 65.7\u00b0(0.16), 68.7\u00b0(0.12), 71.4\u00b0(0.12), 72.4\u00b0(0.19), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67161", "output": "3.37 3.37 6.19\n90 90 119\nBe 0.000 0.000 0.039\nNb 0.667 0.333 0.320\nTe 0.333 0.667 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcY.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.19), 27.0\u00b0(0.32), 29.9\u00b0(0.21), 30.9\u00b0(1.0), 40.7\u00b0(0.22), 47.6\u00b0(0.17), 50.2\u00b0(0.06), 53.7\u00b0(0.2), 57.3\u00b0(0.2), 57.9\u00b0(0.17), 64.4\u00b0(0.06), 74.6\u00b0(0.08), 78.1\u00b0(0.13), 81.8\u00b0(0.08), 83.9\u00b0(0.06), 86.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123268", "output": "3.82 3.82 5.98\n90 90 119\nAc 0.667 0.333 0.750\nY 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBO3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.48), 22.6\u00b0(0.89), 28.7\u00b0(1.0), 30.9\u00b0(0.13), 34.7\u00b0(0.32), 35.3\u00b0(0.17), 41.7\u00b0(0.12), 42.1\u00b0(0.24), 45.1\u00b0(0.09), 46.2\u00b0(0.23), 46.8\u00b0(0.34), 47.5\u00b0(0.3), 55.0\u00b0(0.11), 55.7\u00b0(0.1), 56.3\u00b0(0.1), 56.7\u00b0(0.09), 58.6\u00b0(0.1), 59.4\u00b0(0.17), 63.0\u00b0(0.09), 71.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59147", "output": "6.62 5.08 8.41\n90 110 90\nBi 0.740 0.745 0.622\nBi 0.260 0.245 0.878\nBi 0.260 0.255 0.378\nBi 0.740 0.755 0.122\nB 0.215 0.756 0.613\nB 0.785 0.256 0.887\nB 0.785 0.244 0.387\nB 0.215 0.744 0.113\nO 0.661 0.370 0.466\nO 0.339 0.870 0.034\nO 0.080 0.616 0.675\nO 0.920 0.116 0.825\nO 0.920 0.384 0.325\nO 0.761 0.973 0.366\nO 0.239 0.027 0.634\nO 0.761 0.527 0.866\nO 0.661 0.130 0.966\nO 0.239 0.473 0.134\nO 0.080 0.884 0.175\nO 0.339 0.630 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3CaCu2O6.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.11), 28.5\u00b0(0.07), 31.3\u00b0(0.68), 33.7\u00b0(0.79), 34.7\u00b0(1.0), 43.3\u00b0(0.25), 44.7\u00b0(0.09), 45.4\u00b0(0.17), 46.4\u00b0(0.29), 53.1\u00b0(0.19), 56.6\u00b0(0.34), 58.5\u00b0(0.32), 62.9\u00b0(0.18), 65.3\u00b0(0.14), 70.8\u00b0(0.1), 73.1\u00b0(0.13), 78.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176410", "output": "3.92 6.90 6.79\n104 73 90\nSr 0.853 0.323 0.294\nSr 0.147 0.174 0.706\nSr 0.149 0.678 0.702\nCa 0.853 0.824 0.293\nCu 0.500 0.991 0.999\nCu 0.499 0.509 0.001\nO 0.656 0.422 0.689\nO 0.660 0.920 0.680\nO 0.345 0.589 0.310\nO 0.344 0.067 0.312\nO 0.996 0.511 0.007\nO 0.997 0.993 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSb.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 44.4\u00b0(0.51), 45.1\u00b0(0.54), 55.9\u00b0(0.2), 58.8\u00b0(0.06), 61.3\u00b0(0.15), 65.2\u00b0(0.14), 74.6\u00b0(0.16), 79.3\u00b0(0.07), 82.8\u00b0(0.15), 83.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14984", "output": "4.02 4.02 5.04\n90 90 119\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nSb 0.333 0.667 0.250\nSb 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrLuSe3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.78), 23.1\u00b0(0.24), 30.2\u00b0(1.0), 31.5\u00b0(0.71), 35.3\u00b0(0.62), 35.7\u00b0(0.4), 36.1\u00b0(0.33), 40.9\u00b0(0.13), 42.2\u00b0(0.13), 43.3\u00b0(0.27), 45.1\u00b0(0.37), 45.4\u00b0(0.45), 45.8\u00b0(0.15), 47.7\u00b0(0.12), 50.8\u00b0(0.2), 55.1\u00b0(0.11), 55.6\u00b0(0.18), 58.9\u00b0(0.15), 65.8\u00b0(0.31), 75.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11117", "output": "4.04 6.84 9.95\n90 90 107\nPr 0.748 0.495 0.750\nPr 0.252 0.505 0.250\nLu 0.000 0.000 0.000\nLu 0.000 0.000 0.500\nSe 0.917 0.833 0.250\nSe 0.083 0.167 0.750\nSe 0.357 0.715 0.561\nSe 0.643 0.285 0.439\nSe 0.357 0.715 0.939\nSe 0.643 0.285 0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAlPd.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.14), 31.8\u00b0(0.25), 39.3\u00b0(1.0), 44.0\u00b0(0.38), 48.9\u00b0(0.12), 55.5\u00b0(0.09), 64.0\u00b0(0.11), 66.9\u00b0(0.07), 67.9\u00b0(0.17), 73.3\u00b0(0.06), 77.7\u00b0(0.26), 84.5\u00b0(0.09), 84.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190274", "output": "2.91 2.91 5.95\n104 104 90\nNb 0.004 0.004 0.009\nAl 0.677 0.677 0.354\nPd 0.319 0.319 0.637"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SiTe3.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 29.8\u00b0(0.09), 42.7\u00b0(0.46), 50.5\u00b0(0.3), 61.8\u00b0(0.07), 68.2\u00b0(0.06), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53448", "output": "7.30 7.33 7.33\n80 60 71\nCu 0.987 0.007 0.003\nCu 0.341 0.001 0.327\nCu 0.157 0.507 0.664\nCu 0.835 0.501 0.340\nSi 0.681 0.986 0.663\nSi 0.511 0.486 0.004\nTe 0.370 0.871 0.001\nTe 0.051 0.879 0.663\nTe 0.881 0.379 0.004\nTe 0.709 0.872 0.337\nTe 0.538 0.371 0.666\nTe 0.213 0.372 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Nb.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.09), 32.0\u00b0(0.64), 33.3\u00b0(0.32), 35.2\u00b0(1.0), 40.0\u00b0(0.27), 46.0\u00b0(0.09), 53.0\u00b0(0.14), 54.9\u00b0(0.27), 64.9\u00b0(0.08), 65.7\u00b0(0.26), 66.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130171", "output": "3.35 3.35 10.76\n90 90 120\nEr 0.333 0.667 0.227\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.773\nNb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3S2F4.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.16), 19.0\u00b0(0.05), 27.6\u00b0(1.0), 28.6\u00b0(0.07), 33.6\u00b0(0.53), 38.5\u00b0(0.08), 41.4\u00b0(0.1), 44.6\u00b0(0.22), 48.1\u00b0(0.27), 51.9\u00b0(0.25), 56.3\u00b0(0.29), 59.6\u00b0(0.08), 70.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57462", "output": "3.78 3.78 9.73\n101 101 90\nYb 0.362 0.362 0.724\nYb 0.000 0.000 0.000\nYb 0.638 0.638 0.276\nS 0.216 0.216 0.431\nS 0.784 0.784 0.569\nF 0.430 0.930 0.860\nF 0.930 0.430 0.860\nF 0.570 0.070 0.140\nF 0.070 0.570 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgC2Se2N2.\nThe XRD pattern shows main peaks at: 7.7\u00b0(0.26), 14.4\u00b0(0.65), 15.4\u00b0(0.76), 20.7\u00b0(1.0), 22.3\u00b0(0.63), 26.0\u00b0(0.52), 26.5\u00b0(0.4), 26.8\u00b0(0.91), 29.0\u00b0(0.32), 31.4\u00b0(0.74), 32.4\u00b0(0.31), 34.3\u00b0(0.34), 34.9\u00b0(0.52), 36.6\u00b0(0.23), 37.1\u00b0(0.36), 43.8\u00b0(0.24), 45.1\u00b0(0.28), 46.7\u00b0(0.2), 50.2\u00b0(0.18), 53.6\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86297", "output": "4.25 6.17 11.54\n92 90 89\nHg 0.500 -0.000 0.500\nHg 0.000 0.000 0.000\nC 0.215 0.449 0.628\nC 0.785 0.551 0.372\nC 0.645 0.837 0.843\nC 0.855 0.837 0.343\nSe 0.355 0.163 0.157\nSe 0.145 0.163 0.657\nSe 0.285 0.449 0.128\nSe 0.715 0.551 0.872\nN 0.750 0.365 0.883\nN 0.250 0.635 0.117\nN 0.750 0.365 0.383\nN 0.250 0.635 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb5Si3.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.06), 23.5\u00b0(0.29), 24.7\u00b0(0.68), 28.0\u00b0(0.06), 30.4\u00b0(0.28), 31.2\u00b0(0.3), 34.3\u00b0(0.51), 34.8\u00b0(1.0), 35.5\u00b0(0.75), 47.6\u00b0(0.13), 50.6\u00b0(0.3), 52.1\u00b0(0.2), 53.7\u00b0(0.14), 54.7\u00b0(0.16), 56.5\u00b0(0.23), 57.9\u00b0(0.1), 63.3\u00b0(0.15), 69.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154285", "output": "8.76 8.76 6.37\n90 90 120\nYb 0.333 0.667 0.000\nYb 0.667 0.333 0.500\nYb 0.667 0.333 0.000\nYb 0.333 0.667 0.500\nYb 0.277 -0.000 0.250\nYb -0.000 0.277 0.250\nYb 0.723 0.723 0.250\nYb 0.723 0.000 0.750\nYb 0.000 0.723 0.750\nYb 0.277 0.277 0.750\nSi 0.618 0.000 0.250\nSi 0.000 0.618 0.250\nSi 0.382 0.382 0.250\nSi 0.382 -0.000 0.750\nSi -0.000 0.382 0.750\nSi 0.618 0.618 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrClF.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 31.0\u00b0(0.43), 39.9\u00b0(0.59), 43.1\u00b0(0.48), 50.2\u00b0(0.14), 54.1\u00b0(0.48), 60.2\u00b0(0.19), 68.3\u00b0(0.12), 70.2\u00b0(0.11), 76.9\u00b0(0.19), 79.1\u00b0(0.08), 80.8\u00b0(0.15), 86.0\u00b0(0.07), 87.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136321", "output": "4.19 4.19 2.89\n90 90 120\nIr 0.667 0.333 0.000\nCl 0.000 0.000 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TiRu.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.31), 26.3\u00b0(0.13), 30.9\u00b0(1.0), 32.3\u00b0(0.58), 37.5\u00b0(0.15), 41.0\u00b0(0.09), 46.4\u00b0(0.05), 49.4\u00b0(0.35), 54.1\u00b0(0.34), 56.8\u00b0(0.07), 63.6\u00b0(0.12), 64.4\u00b0(0.23), 76.3\u00b0(0.21), 80.0\u00b0(0.05), 88.2\u00b0(0.07), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66266", "output": "6.78 6.78 6.78\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nTi 0.000 0.000 0.000\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HBr.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 28.8\u00b0(0.25), 33.0\u00b0(0.15), 34.4\u00b0(0.14), 44.4\u00b0(0.14), 45.5\u00b0(0.12), 48.5\u00b0(0.1), 50.4\u00b0(0.2), 55.9\u00b0(0.13), 57.4\u00b0(0.12), 71.7\u00b0(0.07), 73.3\u00b0(0.06), 77.8\u00b0(0.05), 80.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51343", "output": "4.05 5.42 4.05\n90 80 90\nH 0.940 0.685 0.060\nH 0.060 0.185 0.940\nBr 0.742 0.494 0.258\nBr 0.258 0.994 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2Pt.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.76), 31.3\u00b0(1.0), 44.8\u00b0(0.84), 53.1\u00b0(0.37), 55.7\u00b0(0.26), 65.3\u00b0(0.14), 74.2\u00b0(0.32), 82.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109081", "output": "4.04 4.04 4.04\n60 60 60\nTi 0.000 0.000 0.000\nBe 0.750 0.750 0.750\nBe 0.250 0.250 0.250\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2FeRu.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.08), 29.6\u00b0(0.09), 42.4\u00b0(1.0), 61.5\u00b0(0.15), 77.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193737", "output": "4.26 4.26 4.26\n60 60 60\nRu 0.500 0.500 0.500\nFe 0.000 -0.000 -0.000\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Fe2BrO5.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.1), 31.3\u00b0(1.0), 38.6\u00b0(0.08), 44.9\u00b0(0.16), 55.7\u00b0(0.26), 65.3\u00b0(0.05), 74.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141680", "output": "4.04 4.04 12.14\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.683\nBa 0.000 0.000 0.317\nFe 0.500 0.500 0.840\nFe 0.500 0.500 0.160\nBr 0.500 0.500 0.500\nO 0.500 0.000 0.816\nO 0.000 0.500 0.816\nO 0.500 0.000 0.184\nO 0.000 0.500 0.184\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsNO.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 34.3\u00b0(0.53), 44.4\u00b0(0.56), 48.3\u00b0(0.62), 56.4\u00b0(0.15), 60.6\u00b0(0.52), 67.7\u00b0(0.17), 72.2\u00b0(0.05), 78.8\u00b0(0.12), 87.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116433", "output": "3.77 3.77 2.62\n90 90 120\nAs 0.000 0.000 0.000\nN 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CaTl.\nThe XRD pattern shows main peaks at: 14.6\u00b0(1.0), 18.9\u00b0(0.51), 25.1\u00b0(0.26), 28.2\u00b0(0.18), 29.8\u00b0(0.44), 32.8\u00b0(0.12), 33.3\u00b0(0.54), 35.2\u00b0(0.13), 38.3\u00b0(0.17), 41.3\u00b0(0.07), 42.4\u00b0(0.34), 43.8\u00b0(0.12), 44.7\u00b0(0.06), 46.6\u00b0(0.13), 49.1\u00b0(0.06), 51.5\u00b0(0.08), 58.3\u00b0(0.07), 59.9\u00b0(0.06), 61.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81715", "output": "12.12 6.83 6.83\n31 27 27\nLi 0.722 0.000 -0.000\nLi 0.278 -0.000 0.000\nCa 0.000 0.000 0.000\nTl 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg7Ni.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.17), 24.8\u00b0(0.08), 33.5\u00b0(0.26), 37.1\u00b0(0.22), 38.4\u00b0(1.0), 48.8\u00b0(0.05), 50.8\u00b0(0.15), 59.9\u00b0(0.15), 67.7\u00b0(0.17), 72.5\u00b0(0.17), 73.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91887", "output": "6.18 6.18 4.85\n90 90 120\nMg 0.166 0.833 0.250\nMg 0.667 0.334 0.250\nMg 0.667 0.833 0.250\nMg 0.324 0.176 0.750\nMg 0.324 0.649 0.750\nMg 0.851 0.176 0.750\nMg 0.833 0.667 0.750\nNi 0.167 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePrO4.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 31.6\u00b0(0.1), 32.3\u00b0(0.19), 45.8\u00b0(0.34), 46.4\u00b0(0.17), 54.0\u00b0(0.14), 54.9\u00b0(0.28), 57.2\u00b0(0.09), 73.8\u00b0(0.12), 74.6\u00b0(0.06), 84.5\u00b0(0.06), 85.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109195", "output": "3.92 3.92 5.66\n90 90 90\nCe 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nO 0.500 0.000 0.763\nO 0.000 0.500 0.237\nO 0.500 0.000 0.237\nO 0.000 0.500 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Ti2O5.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.07), 30.7\u00b0(0.07), 33.0\u00b0(1.0), 33.9\u00b0(0.39), 34.2\u00b0(0.38), 38.3\u00b0(0.08), 42.9\u00b0(0.06), 45.8\u00b0(0.31), 48.9\u00b0(0.38), 58.3\u00b0(0.15), 60.0\u00b0(0.18), 69.2\u00b0(0.23), 76.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9554", "output": "5.29 3.97 10.48\n90 89 90\nCa 0.771 0.500 0.117\nCa 0.229 0.500 0.883\nCa 0.271 0.500 0.383\nCa 0.729 0.500 0.617\nTi 0.777 0.000 0.372\nTi 0.223 0.000 0.628\nTi 0.723 0.000 0.872\nTi 0.277 0.000 0.128\nO 0.789 0.500 0.385\nO 0.111 0.000 0.291\nO 0.289 0.500 0.115\nO 0.711 0.500 0.885\nO 0.500 0.000 0.500\nO 0.389 0.000 0.791\nO 0.889 0.000 0.709\nO -0.000 0.000 0.000\nO 0.611 0.000 0.209\nO 0.211 0.500 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCoSi2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.3), 41.0\u00b0(1.0), 48.5\u00b0(0.15), 59.4\u00b0(0.16), 65.4\u00b0(0.05), 74.7\u00b0(0.31), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183976", "output": "4.40 4.40 4.40\n60 60 60\nZr 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nSi -0.000 -0.000 0.000\nSi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au3Xe.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 39.5\u00b0(0.54), 57.1\u00b0(0.37), 68.2\u00b0(0.43), 71.7\u00b0(0.12), 85.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127318", "output": "4.56 4.56 4.56\n90 90 90\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000\nXe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HeRb.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.85), 21.4\u00b0(0.65), 22.7\u00b0(0.2), 24.3\u00b0(1.0), 31.4\u00b0(0.48), 34.4\u00b0(0.06), 37.5\u00b0(0.17), 39.3\u00b0(0.25), 40.9\u00b0(0.25), 43.6\u00b0(0.1), 44.3\u00b0(0.21), 45.2\u00b0(0.19), 49.7\u00b0(0.13), 51.7\u00b0(0.18), 56.7\u00b0(0.09), 60.1\u00b0(0.16), 61.2\u00b0(0.05), 63.9\u00b0(0.12), 70.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126828", "output": "4.80 4.80 7.82\n90 90 120\nHe 0.333 0.667 0.250\nRb 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuMgVS4.\nThe XRD pattern shows main peaks at: 14.6\u00b0(1.0), 16.9\u00b0(0.19), 23.9\u00b0(0.14), 27.7\u00b0(0.61), 28.1\u00b0(0.32), 33.8\u00b0(0.53), 34.1\u00b0(0.29), 37.0\u00b0(0.19), 44.5\u00b0(0.2), 48.0\u00b0(0.13), 48.7\u00b0(0.48), 60.2\u00b0(0.09), 61.0\u00b0(0.09), 71.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141788", "output": "7.58 7.47 7.47\n59 59 59\nLu 0.500 0.500 0.500\nLu 0.000 0.500 0.500\nMg 0.878 0.872 0.872\nMg 0.122 0.128 0.128\nV 0.500 0.500 0.000\nV 0.500 -0.000 0.500\nS 0.717 0.752 0.752\nS 0.265 0.239 0.730\nS 0.265 0.730 0.239\nS 0.722 0.248 0.248\nS 0.735 0.270 0.761\nS 0.278 0.752 0.752\nS 0.283 0.248 0.248\nS 0.735 0.761 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3FeCo3O8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 37.2\u00b0(0.41), 38.9\u00b0(0.13), 45.1\u00b0(0.68), 49.3\u00b0(0.12), 59.5\u00b0(0.16), 65.4\u00b0(0.16), 66.0\u00b0(0.18), 69.3\u00b0(0.14), 83.5\u00b0(0.09), 85.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45861", "output": "5.71 5.66 5.66\n60 60 90\nLi 0.500 -0.000 -0.000\nLi 0.500 -0.000 0.500\nLi 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nCo -0.000 -0.000 0.500\nCo -0.000 0.500 -0.000\nCo -0.000 0.500 0.500\nO 0.212 0.235 0.023\nO 0.212 0.235 0.530\nO 0.212 0.742 0.023\nO 0.218 0.739 0.521\nO 0.782 0.261 0.479\nO 0.788 0.258 0.977\nO 0.788 0.765 0.470\nO 0.788 0.765 0.977"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 28.2\u00b0(0.55), 33.3\u00b0(0.33), 34.4\u00b0(0.06), 39.1\u00b0(0.22), 42.8\u00b0(0.4), 45.0\u00b0(0.35), 53.2\u00b0(0.36), 54.0\u00b0(0.16), 58.3\u00b0(0.17), 60.2\u00b0(0.09), 62.5\u00b0(0.08), 68.8\u00b0(0.14), 70.0\u00b0(0.05), 75.0\u00b0(0.06), 76.6\u00b0(0.09), 78.7\u00b0(0.06), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43684", "output": "5.60 5.60 5.60\n111 111 106\nLi 0.625 0.375 0.250\nLi 0.375 0.625 0.750\nFe 0.875 0.125 0.750\nFe 0.125 0.875 0.250\nF 0.814 0.358 0.044\nF 0.230 0.186 0.044\nF 0.642 0.186 0.456\nF 0.814 0.770 0.456\nF 0.186 0.230 0.544\nF 0.770 0.814 0.956\nF 0.358 0.814 0.544\nF 0.186 0.642 0.956"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPdH3.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 47.4\u00b0(0.18), 59.0\u00b0(0.33), 69.2\u00b0(0.11), 78.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189391", "output": "3.84 3.84 3.84\n90 90 90\nSr 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nH 0.000 0.500 0.000\nH 0.000 0.000 0.500\nH 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiV2Se4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.13), 29.2\u00b0(0.17), 32.0\u00b0(0.48), 33.1\u00b0(1.0), 33.6\u00b0(0.45), 34.2\u00b0(0.15), 40.1\u00b0(0.25), 40.8\u00b0(0.15), 41.9\u00b0(0.51), 42.6\u00b0(0.5), 44.9\u00b0(0.16), 51.8\u00b0(0.45), 53.7\u00b0(0.28), 54.0\u00b0(0.21), 54.9\u00b0(0.18), 59.8\u00b0(0.1), 60.5\u00b0(0.12), 63.9\u00b0(0.12), 64.4\u00b0(0.14), 84.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155201", "output": "6.98 6.98 6.19\n114 114 28\nTi -0.000 -0.000 0.000\nV 0.255 0.255 0.324\nV 0.745 0.745 0.676\nSe 0.358 0.358 0.021\nSe 0.109 0.109 0.456\nSe 0.891 0.891 0.544\nSe 0.642 0.642 0.979"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSnPt.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.16), 25.4\u00b0(0.11), 31.9\u00b0(0.73), 34.7\u00b0(1.0), 35.8\u00b0(0.32), 40.8\u00b0(0.45), 42.2\u00b0(0.41), 43.9\u00b0(0.27), 47.5\u00b0(0.06), 54.6\u00b0(0.09), 57.9\u00b0(0.16), 61.5\u00b0(0.25), 64.4\u00b0(0.1), 65.4\u00b0(0.32), 74.7\u00b0(0.11), 75.2\u00b0(0.09), 81.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17971", "output": "7.66 7.66 4.13\n90 90 119\nNd 0.408 0.408 0.000\nNd -0.000 0.592 0.000\nNd 0.592 -0.000 0.000\nSn 0.255 -0.000 0.500\nSn 0.745 0.745 0.500\nSn -0.000 0.255 0.500\nPt 0.000 0.000 0.000\nPt 0.333 0.667 0.500\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Co.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.61), 30.5\u00b0(1.0), 34.3\u00b0(0.37), 40.8\u00b0(0.24), 43.7\u00b0(0.65), 46.5\u00b0(0.98), 49.2\u00b0(0.13), 56.7\u00b0(0.33), 61.3\u00b0(0.13), 63.5\u00b0(0.18), 72.2\u00b0(0.18), 74.2\u00b0(0.13), 80.4\u00b0(0.1), 82.3\u00b0(0.32), 88.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67686", "output": "4.14 4.14 2.62\n90 90 90\nNa 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiCl.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.55), 21.6\u00b0(0.29), 24.8\u00b0(1.0), 27.1\u00b0(0.3), 32.6\u00b0(0.2), 33.1\u00b0(0.4), 35.3\u00b0(0.41), 37.0\u00b0(0.15), 41.4\u00b0(0.44), 41.8\u00b0(0.2), 48.8\u00b0(0.24), 50.8\u00b0(0.14), 55.8\u00b0(0.12), 57.3\u00b0(0.19), 58.5\u00b0(0.08), 62.0\u00b0(0.23), 67.5\u00b0(0.19), 78.8\u00b0(0.08), 84.2\u00b0(0.1), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117563", "output": "3.60 3.60 8.23\n90 90 90\nBa 0.000 0.000 -0.017\nSi 0.000 0.000 0.615\nCl 0.000 0.000 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4Co11Ge5.\nThe XRD pattern shows main peaks at: 44.9\u00b0(1.0), 82.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178281", "output": "4.04 4.04 16.65\n96 83 119\nMn 0.900 0.100 0.299\nMn 0.500 0.500 0.500\nMn 0.100 0.900 0.700\nMn 0.700 0.300 0.901\nCo 0.050 0.950 0.850\nCo 0.850 0.150 0.450\nCo 0.450 0.550 0.650\nCo 0.649 0.351 0.052\nCo 0.251 0.749 0.248\nCo 0.349 0.651 0.952\nCo 0.150 0.850 0.550\nCo 0.750 0.250 0.750\nCo 0.951 0.049 0.148\nCo 0.550 0.450 0.350\nCo 0.300 0.700 0.100\nGe 0.400 0.600 0.801\nGe 0.200 0.800 0.399\nGe 0.800 0.200 0.600\nGe 1.000 0.000 0.000\nGe 0.600 0.400 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgScAg2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.34), 37.9\u00b0(1.0), 46.8\u00b0(0.09), 54.6\u00b0(0.15), 61.8\u00b0(0.11), 68.4\u00b0(0.32), 81.0\u00b0(0.09), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189425", "output": "4.75 4.75 4.75\n60 60 60\nSc 0.500 0.500 0.500\nMg -0.000 -0.000 -0.000\nAg 0.250 0.250 0.250\nAg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgIn2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.15), 24.7\u00b0(0.32), 30.9\u00b0(0.07), 32.8\u00b0(0.24), 33.1\u00b0(0.31), 35.2\u00b0(1.0), 36.9\u00b0(0.16), 47.3\u00b0(0.16), 53.7\u00b0(0.08), 57.4\u00b0(0.08), 60.1\u00b0(0.09), 60.5\u00b0(0.2), 64.5\u00b0(0.1), 66.9\u00b0(0.05), 67.9\u00b0(0.09), 71.2\u00b0(0.06), 74.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172252", "output": "5.41 5.46 5.80\n61 90 90\nMg 0.000 0.303 0.333\nMg 0.500 0.697 0.333\nIn 0.500 0.365 0.009\nIn 0.000 0.959 0.009\nIn 0.500 0.041 0.658\nIn 0.000 0.635 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTaBe.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 31.1\u00b0(0.49), 44.6\u00b0(0.46), 52.8\u00b0(0.52), 55.4\u00b0(0.12), 64.9\u00b0(0.08), 71.5\u00b0(0.2), 73.7\u00b0(0.17), 82.1\u00b0(0.16), 88.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51208", "output": "4.07 4.07 4.07\n60 60 60\nLi 0.500 0.500 0.500\nTa 0.250 0.250 0.250\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3Au2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.31), 16.9\u00b0(0.3), 21.9\u00b0(0.14), 23.1\u00b0(0.45), 29.5\u00b0(0.23), 31.5\u00b0(1.0), 34.2\u00b0(0.17), 34.7\u00b0(0.12), 37.0\u00b0(0.12), 39.7\u00b0(0.21), 40.5\u00b0(0.35), 42.7\u00b0(0.19), 44.6\u00b0(0.08), 49.8\u00b0(0.32), 59.7\u00b0(0.08), 60.6\u00b0(0.12), 65.6\u00b0(0.09), 66.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24214", "output": "4.78 5.92 7.86\n67 83 71\nP 0.526 0.686 -0.000\nP 0.474 0.314 0.000\nP 0.180 0.449 0.756\nP 0.820 0.795 0.756\nP 0.180 0.205 0.244\nP 0.820 0.551 0.244\nAu 0.000 0.890 0.221\nAu -0.000 0.110 0.779\nAu 0.500 0.500 0.500\nAu 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Cu.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.13), 29.1\u00b0(0.87), 41.6\u00b0(1.0), 49.2\u00b0(0.06), 51.5\u00b0(0.24), 60.2\u00b0(0.16), 68.2\u00b0(0.25), 75.8\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73621", "output": "4.35 4.35 4.35\n120 120 89\nCa 0.250 0.750 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAlB.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.97), 36.2\u00b0(0.57), 52.1\u00b0(1.0), 62.0\u00b0(0.35), 65.0\u00b0(0.14), 76.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15348", "output": "3.51 3.51 3.51\n60 60 60\nBe 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nB 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8Nb.\nThe XRD pattern shows main peaks at: 3.8\u00b0(1.0), 7.7\u00b0(0.28), 11.6\u00b0(0.11), 15.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130693", "output": "2.89 2.89 22.96\n90 90 119\nLi 0.000 0.000 0.221\nLi 0.000 0.000 0.001\nLi 0.333 0.667 0.446\nLi 0.667 0.333 0.556\nLi 0.667 0.333 0.335\nLi 0.000 0.000 0.776\nLi 0.333 0.667 0.887\nLi 0.333 0.667 0.666\nNb 0.667 0.333 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Ge.\nThe XRD pattern shows main peaks at: 44.0\u00b0(1.0), 51.2\u00b0(0.47), 75.4\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126295", "output": "3.57 3.57 3.57\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ICl.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.21), 16.0\u00b0(0.75), 21.1\u00b0(0.61), 21.9\u00b0(0.19), 25.4\u00b0(1.0), 27.4\u00b0(0.26), 28.9\u00b0(0.15), 29.8\u00b0(0.15), 32.5\u00b0(0.48), 33.1\u00b0(0.49), 33.7\u00b0(0.48), 35.1\u00b0(0.41), 38.2\u00b0(0.13), 42.2\u00b0(0.21), 44.6\u00b0(0.14), 46.6\u00b0(0.18), 47.6\u00b0(0.3), 49.5\u00b0(0.14), 50.8\u00b0(0.14), 52.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135133", "output": "8.56 7.00 5.56\n89 46 124\nI 0.112 0.055 -0.129\nI 0.523 0.873 0.670\nCl 0.001 0.711 0.368\nCl 0.242 0.367 0.403"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCuSb.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.81), 28.6\u00b0(0.18), 40.9\u00b0(1.0), 48.3\u00b0(0.38), 59.2\u00b0(0.16), 74.4\u00b0(0.34), 88.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15225", "output": "4.42 4.42 4.42\n60 60 60\nMg 0.500 0.500 0.500\nCu 0.250 0.250 0.250\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaH3SO5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.3), 23.0\u00b0(0.07), 24.7\u00b0(0.37), 25.2\u00b0(1.0), 25.8\u00b0(0.71), 26.3\u00b0(0.71), 32.6\u00b0(0.31), 34.4\u00b0(0.22), 35.5\u00b0(0.1), 36.1\u00b0(0.07), 37.3\u00b0(0.24), 41.2\u00b0(0.18), 41.7\u00b0(0.13), 45.1\u00b0(0.06), 50.0\u00b0(0.08), 50.6\u00b0(0.15), 53.3\u00b0(0.09), 54.1\u00b0(0.09), 54.7\u00b0(0.11), 68.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52841", "output": "5.49 5.49 8.16\n69 110 90\nNa 0.948 0.496 0.492\nNa 0.504 0.052 0.992\nH 0.303 0.597 0.780\nH 0.403 0.697 0.280\nH 0.496 0.529 0.695\nH 0.471 0.504 0.195\nH 0.823 0.592 0.002\nH 0.408 0.177 0.502\nS 0.126 0.137 0.245\nS 0.863 0.874 0.745\nO 0.355 0.462 0.741\nO 0.775 0.687 0.653\nO 0.313 0.225 0.153\nO 0.718 0.141 0.629\nO 0.859 0.282 0.129\nO 0.778 0.789 0.922\nO 0.211 0.222 0.422\nO 0.147 0.871 0.814\nO 0.129 0.853 0.314\nO 0.538 0.645 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiV3O8.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 36.0\u00b0(0.36), 37.7\u00b0(0.07), 43.6\u00b0(0.82), 57.4\u00b0(0.07), 63.0\u00b0(0.24), 63.8\u00b0(0.23), 80.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43011", "output": "5.91 5.91 5.91\n59 59 59\nLi 0.126 0.126 0.126\nLi 0.874 0.874 0.874\nTi 0.500 0.500 0.500\nV -0.000 0.500 0.500\nV 0.500 -0.000 0.500\nV 0.500 0.500 -0.000\nO 0.261 0.261 0.261\nO 0.261 0.261 0.719\nO 0.261 0.719 0.261\nO 0.719 0.261 0.261\nO 0.281 0.739 0.739\nO 0.739 0.281 0.739\nO 0.739 0.739 0.281\nO 0.739 0.739 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSe2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.13), 24.5\u00b0(0.67), 31.3\u00b0(0.43), 32.7\u00b0(0.31), 33.2\u00b0(0.65), 38.3\u00b0(1.0), 39.8\u00b0(0.67), 44.8\u00b0(0.65), 50.3\u00b0(0.06), 51.7\u00b0(0.18), 56.6\u00b0(0.26), 60.9\u00b0(0.17), 61.4\u00b0(0.38), 64.7\u00b0(0.08), 65.2\u00b0(0.21), 74.1\u00b0(0.08), 75.1\u00b0(0.13), 78.3\u00b0(0.26), 78.7\u00b0(0.17), 79.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148842", "output": "4.05 4.05 8.21\n90 90 90\nTm 0.250 0.250 0.273\nTm 0.750 0.750 0.727\nSe 0.750 0.250 0.000\nSe 0.250 0.750 0.000\nSe 0.250 0.250 0.630\nSe 0.750 0.750 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZnSi.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.13), 31.0\u00b0(1.0), 39.0\u00b0(0.16), 42.4\u00b0(0.35), 53.5\u00b0(0.2), 59.0\u00b0(0.26), 65.7\u00b0(0.11), 70.5\u00b0(0.17), 77.6\u00b0(0.06), 81.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105985", "output": "4.26 4.26 4.62\n90 90 120\nSr 0.333 0.667 0.000\nZn 0.000 0.000 0.500\nSi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.56), 33.9\u00b0(0.05), 36.4\u00b0(0.25), 37.4\u00b0(1.0), 40.3\u00b0(0.09), 44.8\u00b0(0.06), 57.4\u00b0(0.16), 65.4\u00b0(0.14), 68.1\u00b0(0.07), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15236", "output": "2.85 2.85 10.57\n90 90 120\nCr 0.333 0.667 0.750\nCr 0.667 0.333 0.250\nO 0.667 0.333 0.406\nO 0.333 0.667 0.906\nO 0.667 0.333 0.094\nO 0.333 0.667 0.594"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Fe2Si2C.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.09), 25.2\u00b0(0.22), 26.4\u00b0(0.1), 34.3\u00b0(1.0), 35.4\u00b0(0.4), 36.7\u00b0(0.91), 40.2\u00b0(0.37), 41.6\u00b0(0.32), 46.3\u00b0(0.34), 52.1\u00b0(0.09), 57.9\u00b0(0.09), 59.0\u00b0(0.14), 59.6\u00b0(0.18), 60.7\u00b0(0.08), 61.3\u00b0(0.08), 64.0\u00b0(0.14), 66.2\u00b0(0.18), 77.2\u00b0(0.07), 79.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35497", "output": "3.92 5.65 5.67\n73 69 69\nY 0.440 0.825 0.294\nY 0.560 0.175 0.706\nFe 0.800 0.306 0.094\nFe 0.200 0.694 0.906\nSi 0.836 0.610 0.718\nSi 0.164 0.390 0.282\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH4WS4N.\nThe XRD pattern shows main peaks at: 15.8\u00b0(1.0), 18.8\u00b0(0.12), 22.4\u00b0(0.32), 29.4\u00b0(0.15), 31.8\u00b0(0.19), 34.5\u00b0(0.27), 35.7\u00b0(0.18), 38.2\u00b0(0.27), 44.7\u00b0(0.14), 47.7\u00b0(0.34), 48.6\u00b0(0.08), 51.4\u00b0(0.14), 55.9\u00b0(0.09), 59.3\u00b0(0.07), 61.0\u00b0(0.08), 68.2\u00b0(0.09), 75.0\u00b0(0.07), 77.2\u00b0(0.06), 83.8\u00b0(0.06), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51768", "output": "6.34 6.34 6.34\n102 102 124\nAg 0.750 0.250 0.500\nH 0.356 0.499 0.055\nH 0.444 0.301 0.945\nH 0.699 0.644 0.143\nH 0.501 0.556 0.857\nW 0.250 0.750 0.500\nS 0.254 0.834 0.176\nS 0.658 0.078 0.824\nS 0.922 0.746 0.580\nS 0.166 0.342 0.420\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 44.5\u00b0(0.16), 54.8\u00b0(0.07), 77.4\u00b0(0.05), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30517", "output": "2.46 2.46 6.70\n90 90 119\nC -0.000 0.000 -0.000\nC 0.000 -0.000 0.500\nC 0.667 0.333 -0.000\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThGa.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.12), 26.1\u00b0(0.14), 26.6\u00b0(0.33), 28.2\u00b0(0.43), 30.7\u00b0(1.0), 31.4\u00b0(0.8), 34.1\u00b0(0.26), 38.4\u00b0(0.54), 43.6\u00b0(0.3), 50.2\u00b0(0.08), 51.5\u00b0(0.06), 53.1\u00b0(0.11), 54.8\u00b0(0.33), 55.3\u00b0(0.1), 61.1\u00b0(0.11), 69.9\u00b0(0.15), 72.1\u00b0(0.1), 76.6\u00b0(0.08), 78.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165116", "output": "4.15 6.07 16.40\n90 90 90\nTh 0.250 0.488 0.286\nTh 0.750 0.512 0.714\nTh 0.750 0.988 0.214\nTh 0.250 0.012 0.786\nTh 0.250 0.749 0.036\nTh 0.750 0.251 0.964\nTh 0.750 0.249 0.464\nTh 0.250 0.751 0.536\nGa 0.250 0.996 0.357\nGa 0.750 0.004 0.643\nGa 0.750 0.496 0.143\nGa 0.250 0.504 0.857\nGa 0.250 0.241 0.106\nGa 0.750 0.759 0.894\nGa 0.750 0.741 0.394\nGa 0.250 0.259 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdFeAs.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.61), 40.4\u00b0(1.0), 47.7\u00b0(0.29), 58.4\u00b0(0.18), 64.2\u00b0(0.11), 73.4\u00b0(0.34), 78.6\u00b0(0.08), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75752", "output": "4.47 4.47 4.47\n60 60 60\nCd 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3Al4C6.\nThe XRD pattern shows main peaks at: 5.4\u00b0(1.0), 32.4\u00b0(0.18), 34.4\u00b0(0.13), 36.2\u00b0(0.08), 39.4\u00b0(0.16), 55.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165439", "output": "16.47 16.47 16.47\n11 11 11\nHf 0.388 0.388 0.388\nHf 0.612 0.612 0.612\nHf 0.000 -0.000 0.000\nAl 0.768 0.768 0.768\nAl 0.148 0.148 0.148\nAl 0.232 0.232 0.232\nAl 0.852 0.852 0.852\nC 0.694 0.694 0.694\nC 0.807 0.807 0.807\nC 0.917 0.917 0.917\nC 0.306 0.306 0.306\nC 0.083 0.083 0.083\nC 0.193 0.193 0.193"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCo2O3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.39), 24.6\u00b0(0.28), 30.8\u00b0(0.68), 34.6\u00b0(0.47), 35.4\u00b0(1.0), 39.8\u00b0(0.06), 47.0\u00b0(0.27), 51.2\u00b0(0.07), 54.8\u00b0(0.34), 62.5\u00b0(0.35), 66.4\u00b0(0.29), 67.0\u00b0(0.15), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42397", "output": "5.80 5.80 5.19\n90 90 119\nNa 0.323 0.323 0.999\nNa 0.677 0.677 0.499\nCo 0.333 0.994 0.519\nCo 0.006 0.667 0.019\nCo 0.994 0.333 0.519\nCo 0.667 0.006 0.019\nO 0.062 0.665 0.382\nO 0.335 0.938 0.882\nO 0.284 0.284 0.460\nO 0.716 0.716 0.960\nO 0.665 0.062 0.382\nO 0.938 0.335 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Si2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.41), 25.6\u00b0(0.38), 30.2\u00b0(1.0), 31.9\u00b0(0.25), 32.3\u00b0(0.92), 35.8\u00b0(0.5), 40.6\u00b0(0.24), 47.3\u00b0(0.18), 48.4\u00b0(0.13), 50.4\u00b0(0.06), 51.8\u00b0(0.23), 52.6\u00b0(0.12), 53.2\u00b0(0.3), 55.3\u00b0(0.26), 63.4\u00b0(0.17), 64.1\u00b0(0.13), 67.6\u00b0(0.14), 68.7\u00b0(0.1), 69.1\u00b0(0.09), 83.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150836", "output": "7.93 7.93 4.44\n90 90 90\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.000\nLa 0.177 0.677 0.500\nLa 0.823 0.323 0.500\nLa 0.323 0.177 0.500\nLa 0.677 0.823 0.500\nSi 0.610 0.110 0.000\nSi 0.390 0.890 0.000\nSi 0.890 0.610 0.000\nSi 0.110 0.390 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNi2P2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.2), 27.9\u00b0(0.09), 31.9\u00b0(1.0), 42.1\u00b0(0.63), 47.1\u00b0(0.12), 49.3\u00b0(0.42), 51.9\u00b0(0.06), 55.6\u00b0(0.08), 59.9\u00b0(0.17), 66.8\u00b0(0.15), 70.5\u00b0(0.19), 71.6\u00b0(0.08), 81.2\u00b0(0.14), 87.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191523", "output": "3.70 3.70 5.79\n90 90 120\nNi 0.667 0.333 0.345\nNi 0.333 0.667 0.655\nP 0.333 0.667 0.260\nP 0.667 0.333 0.740\nTa -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3YF6.\nThe XRD pattern shows main peaks at: 25.7\u00b0(1.0), 36.5\u00b0(0.21), 37.1\u00b0(0.2), 45.3\u00b0(0.47), 45.6\u00b0(0.3), 52.6\u00b0(0.12), 53.1\u00b0(0.14), 59.5\u00b0(0.22), 66.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4543", "output": "6.96 6.96 6.90\n120 120 89\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nY 0.000 0.000 0.000\nF 0.690 0.000 0.000\nF 0.000 0.690 0.000\nF -0.000 0.310 -0.000\nF 0.310 -0.000 -0.000\nF 0.230 0.230 0.459\nF 0.770 0.770 0.541"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyBi.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 40.4\u00b0(0.72), 50.1\u00b0(0.28), 58.5\u00b0(0.13), 66.3\u00b0(0.34), 73.5\u00b0(0.25), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18316", "output": "4.46 4.46 4.46\n60 60 60\nDy 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgPbBr.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.24), 26.9\u00b0(0.54), 33.0\u00b0(1.0), 43.0\u00b0(0.89), 55.4\u00b0(0.07), 58.8\u00b0(0.16), 65.9\u00b0(0.37), 69.1\u00b0(0.11), 75.6\u00b0(0.17), 85.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135972", "output": "5.44 5.44 3.32\n90 90 120\nAg 0.000 0.000 0.000\nPb 0.667 0.333 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsBr3.\nThe XRD pattern shows main peaks at: 9.1\u00b0(0.17), 26.7\u00b0(0.07), 27.6\u00b0(0.12), 28.3\u00b0(0.53), 30.2\u00b0(0.59), 32.6\u00b0(1.0), 37.0\u00b0(0.17), 38.7\u00b0(0.26), 41.4\u00b0(0.08), 45.8\u00b0(0.08), 48.5\u00b0(0.15), 53.4\u00b0(0.12), 54.7\u00b0(0.2), 55.2\u00b0(0.24), 62.6\u00b0(0.15), 71.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131637", "output": "3.58 3.58 9.71\n89 89 111\nAs 0.098 0.098 0.125\nBr 0.375 0.375 0.625\nBr 0.763 0.763 0.329\nBr 0.764 0.764 0.921"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCd2In2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.35), 20.7\u00b0(0.54), 28.7\u00b0(0.31), 31.1\u00b0(1.0), 39.7\u00b0(0.96), 40.5\u00b0(0.37), 42.0\u00b0(0.08), 42.5\u00b0(0.12), 45.0\u00b0(0.15), 57.1\u00b0(0.23), 57.8\u00b0(0.31), 59.4\u00b0(0.17), 66.4\u00b0(0.23), 71.8\u00b0(0.29), 72.2\u00b0(0.15), 81.0\u00b0(0.07), 85.0\u00b0(0.07), 85.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158082", "output": "4.56 4.56 7.15\n108 108 89\nCa 0.000 0.000 0.000\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nIn 0.609 0.609 0.218\nIn 0.391 0.391 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo5O3F5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.23), 20.1\u00b0(0.35), 21.5\u00b0(0.31), 29.2\u00b0(0.7), 29.6\u00b0(0.42), 34.4\u00b0(0.72), 34.8\u00b0(0.16), 35.5\u00b0(0.56), 36.2\u00b0(0.37), 36.5\u00b0(1.0), 40.9\u00b0(0.32), 43.7\u00b0(0.36), 46.5\u00b0(0.25), 47.2\u00b0(0.13), 53.6\u00b0(0.17), 56.7\u00b0(0.33), 60.6\u00b0(0.28), 61.5\u00b0(0.2), 62.3\u00b0(0.43), 65.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144258", "output": "5.97 5.97 6.04\n61 61 56\nLi 0.622 0.622 0.123\nCo 0.599 0.144 0.618\nCo 0.962 0.962 0.082\nCo 0.626 0.626 0.618\nCo 0.292 0.292 0.193\nCo 0.144 0.599 0.618\nO 0.404 0.404 0.821\nO 0.848 0.848 0.451\nO 0.389 0.389 0.370\nF 0.876 0.380 0.354\nF 0.876 0.372 0.887\nF 0.372 0.876 0.887\nF 0.861 0.861 0.875\nF 0.380 0.876 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3RhN.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.06), 33.2\u00b0(0.17), 41.0\u00b0(1.0), 47.7\u00b0(0.56), 59.4\u00b0(0.07), 69.8\u00b0(0.31), 84.2\u00b0(0.31), 88.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18020", "output": "3.81 3.81 3.81\n90 90 90\nCr 0.500 0.000 0.500\nCr 0.000 0.500 0.500\nCr 0.500 0.500 0.000\nRh 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnInRh2.\nThe XRD pattern shows main peaks at: 40.7\u00b0(1.0), 59.0\u00b0(0.18), 74.2\u00b0(0.33), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101041", "output": "4.43 4.43 4.43\n60 60 60\nZn 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Tc.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.59), 28.6\u00b0(1.0), 29.5\u00b0(0.5), 32.2\u00b0(0.22), 40.8\u00b0(0.52), 41.6\u00b0(0.89), 43.6\u00b0(0.16), 51.2\u00b0(0.44), 54.1\u00b0(0.1), 59.1\u00b0(0.17), 61.3\u00b0(0.12), 67.0\u00b0(0.16), 67.5\u00b0(0.18), 69.0\u00b0(0.26), 74.8\u00b0(0.29), 76.3\u00b0(0.13), 84.3\u00b0(0.06), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71308", "output": "3.12 3.12 6.05\n90 90 90\nCa 0.500 0.500 0.000\nBe 0.000 0.000 0.667\nBe 0.000 0.000 0.333\nTc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCl3.\nThe XRD pattern shows main peaks at: 14.9\u00b0(1.0), 15.4\u00b0(0.26), 16.2\u00b0(0.53), 18.4\u00b0(0.34), 21.6\u00b0(0.23), 25.3\u00b0(0.16), 27.4\u00b0(0.81), 29.6\u00b0(0.1), 33.7\u00b0(0.91), 37.1\u00b0(0.27), 44.9\u00b0(0.15), 45.9\u00b0(0.07), 47.5\u00b0(0.42), 49.5\u00b0(0.24), 50.0\u00b0(0.11), 59.6\u00b0(0.14), 62.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109628", "output": "6.63 6.63 6.31\n80 80 119\nTl 0.834 0.166 0.000\nTl 0.166 0.834 0.000\nCl 0.418 0.075 0.252\nCl 0.582 0.925 0.748\nCl 0.925 0.582 0.748\nCl 0.075 0.418 0.252\nCl 0.763 0.763 0.257\nCl 0.237 0.237 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PtSe2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.71), 17.5\u00b0(0.39), 23.5\u00b0(0.19), 29.0\u00b0(0.64), 31.6\u00b0(0.72), 34.5\u00b0(1.0), 35.4\u00b0(0.22), 44.9\u00b0(0.09), 46.7\u00b0(0.46), 47.5\u00b0(0.18), 48.1\u00b0(0.13), 54.3\u00b0(0.07), 56.9\u00b0(0.4), 60.7\u00b0(0.09), 67.9\u00b0(0.1), 70.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2841", "output": "3.83 6.60 6.60\n69 73 73\nRb 0.198 0.302 0.302\nRb 0.802 0.698 0.698\nPt 0.000 0.000 0.000\nSe 0.500 0.783 0.217\nSe 0.500 0.217 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N3Cl.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.05), 17.6\u00b0(0.12), 27.9\u00b0(1.0), 30.7\u00b0(0.09), 32.0\u00b0(0.49), 35.5\u00b0(0.45), 44.9\u00b0(0.05), 54.5\u00b0(0.14), 59.3\u00b0(0.08), 62.3\u00b0(0.09), 64.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90628", "output": "4.14 5.60 6.46\n115 90 90\nN 0.573 0.231 0.461\nN 0.073 0.769 0.539\nN 0.399 0.318 0.637\nN 0.899 0.682 0.363\nN 0.276 0.406 0.812\nN 0.776 0.594 0.188\nCl 0.333 0.106 0.211\nCl 0.833 0.894 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3Co.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.15), 18.9\u00b0(0.07), 30.0\u00b0(0.96), 35.6\u00b0(0.7), 38.1\u00b0(1.0), 43.0\u00b0(0.53), 44.9\u00b0(0.1), 47.2\u00b0(0.32), 56.8\u00b0(0.1), 60.5\u00b0(0.2), 62.1\u00b0(0.21), 63.6\u00b0(0.13), 64.3\u00b0(0.13), 65.7\u00b0(0.3), 81.3\u00b0(0.11), 81.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103712", "output": "6.67 6.67 3.85\n90 90 89\nIn -0.000 0.500 0.000\nIn 0.500 0.000 0.000\nIn 0.846 0.154 0.500\nIn 0.154 0.846 0.500\nIn 0.342 0.342 0.500\nIn 0.658 0.658 0.500\nCo 0.359 0.641 0.000\nCo 0.641 0.359 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTe2Cl6.\nThe XRD pattern shows main peaks at: 8.3\u00b0(0.13), 15.8\u00b0(0.54), 18.5\u00b0(1.0), 19.4\u00b0(0.2), 20.4\u00b0(0.11), 21.5\u00b0(0.18), 24.1\u00b0(0.39), 25.3\u00b0(0.11), 27.5\u00b0(0.18), 28.6\u00b0(0.26), 29.0\u00b0(0.15), 31.5\u00b0(0.19), 31.9\u00b0(0.17), 33.6\u00b0(0.38), 34.9\u00b0(0.32), 36.9\u00b0(0.19), 38.8\u00b0(0.25), 42.9\u00b0(0.11), 51.2\u00b0(0.24), 52.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5665", "output": "6.40 7.53 11.09\n79 77 90\nTa 0.786 0.329 0.810\nTa 0.214 0.671 0.190\nTe 0.257 0.154 0.495\nTe 0.743 0.846 0.505\nTe 0.381 0.904 0.674\nTe 0.619 0.096 0.326\nCl 0.447 0.189 0.893\nCl 0.553 0.811 0.107\nCl 0.720 0.367 0.602\nCl 0.280 0.633 0.398\nCl 0.864 0.542 0.281\nCl 0.921 0.036 0.781\nCl 0.079 0.964 0.219\nCl 0.344 0.380 0.173\nCl 0.132 0.711 -0.008\nCl 0.868 0.289 0.008\nCl 0.136 0.458 0.719\nCl 0.656 0.620 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoF3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 31.3\u00b0(0.33), 34.9\u00b0(0.15), 42.4\u00b0(0.1), 47.6\u00b0(0.17), 51.1\u00b0(0.3), 53.3\u00b0(0.07), 56.0\u00b0(0.15), 60.3\u00b0(0.1), 62.6\u00b0(0.1), 65.3\u00b0(0.06), 66.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22595", "output": "5.79 5.79 5.79\n52 52 52\nMo 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nF 0.371 0.750 0.129\nF 0.750 0.129 0.371\nF 0.871 0.629 0.250\nF 0.250 0.871 0.629\nF 0.629 0.250 0.871\nF 0.129 0.371 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2P.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.75), 41.5\u00b0(1.0), 42.6\u00b0(0.18), 46.9\u00b0(0.16), 49.0\u00b0(0.3), 56.6\u00b0(0.16), 67.0\u00b0(0.08), 70.2\u00b0(0.2), 71.8\u00b0(0.09), 83.4\u00b0(0.12), 86.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74700", "output": "4.68 4.68 4.68\n133 133 68\nNa 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nP 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCeO2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(1.0), 29.5\u00b0(0.59), 31.0\u00b0(0.66), 32.1\u00b0(0.21), 36.2\u00b0(0.98), 39.8\u00b0(0.23), 48.2\u00b0(0.2), 51.4\u00b0(0.34), 52.9\u00b0(0.32), 54.2\u00b0(0.25), 61.3\u00b0(0.1), 61.9\u00b0(0.21), 63.2\u00b0(0.1), 64.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50203", "output": "5.95 5.95 5.95\n34 34 34\nNa 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nO 0.241 0.241 0.241\nO 0.759 0.759 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCl2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 26.2\u00b0(0.13), 29.1\u00b0(0.54), 32.0\u00b0(0.1), 37.3\u00b0(0.29), 39.5\u00b0(0.61), 41.9\u00b0(0.2), 48.0\u00b0(0.23), 53.8\u00b0(0.09), 55.5\u00b0(0.14), 56.9\u00b0(0.1), 57.4\u00b0(0.06), 62.4\u00b0(0.13), 66.9\u00b0(0.11), 70.1\u00b0(0.1), 75.0\u00b0(0.14), 79.2\u00b0(0.06), 81.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41035", "output": "6.81 6.81 3.44\n90 90 90\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nCl 0.279 0.279 0.000\nCl 0.721 0.721 0.000\nCl 0.221 0.779 0.500\nCl 0.779 0.221 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBeIr2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.34), 29.8\u00b0(0.27), 36.8\u00b0(1.0), 42.7\u00b0(0.46), 48.1\u00b0(0.15), 53.0\u00b0(0.12), 62.0\u00b0(0.32), 66.2\u00b0(0.06), 74.3\u00b0(0.34), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65612", "output": "4.24 4.24 4.23\n90 90 90\nBa 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nIr 0.500 0.000 0.000\nIr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USnRh.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.18), 32.9\u00b0(1.0), 35.8\u00b0(1.0), 37.4\u00b0(0.46), 42.6\u00b0(0.23), 44.6\u00b0(0.27), 51.7\u00b0(0.18), 56.8\u00b0(0.29), 59.6\u00b0(0.26), 63.4\u00b0(0.15), 68.2\u00b0(0.28), 74.7\u00b0(0.1), 76.5\u00b0(0.12), 78.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89944", "output": "4.06 7.35 7.36\n119 90 90\nU 0.500 0.583 0.000\nU 0.500 0.417 0.417\nU 0.500 0.000 0.583\nSn 0.000 0.253 0.000\nSn 0.000 0.747 0.747\nSn 0.000 1.000 0.253\nRh 0.000 0.333 0.667\nRh 0.000 0.667 0.333\nRh 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCr2S4.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.71), 16.0\u00b0(0.12), 18.6\u00b0(0.28), 20.8\u00b0(0.25), 23.0\u00b0(0.26), 26.5\u00b0(0.28), 30.8\u00b0(0.12), 31.3\u00b0(0.13), 33.1\u00b0(0.33), 34.3\u00b0(0.12), 36.3\u00b0(1.0), 41.2\u00b0(0.26), 42.9\u00b0(0.17), 44.0\u00b0(0.14), 45.2\u00b0(0.19), 49.0\u00b0(0.09), 51.2\u00b0(0.13), 53.2\u00b0(0.16), 57.7\u00b0(0.23), 60.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102816", "output": "7.97 7.97 5.57\n83 83 24\nRb 0.500 0.500 0.500\nCr 0.753 0.753 0.205\nCr 0.247 0.247 0.795\nS 0.348 0.348 0.056\nS 0.652 0.652 0.944\nS 0.825 0.825 0.566\nS 0.175 0.175 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2AgRh.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.06), 37.0\u00b0(1.0), 53.4\u00b0(0.19), 66.8\u00b0(0.35), 78.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40081", "output": "4.85 4.85 4.85\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAl8Fe4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.07), 20.4\u00b0(0.23), 29.0\u00b0(0.3), 32.6\u00b0(0.07), 35.7\u00b0(0.17), 41.5\u00b0(1.0), 46.6\u00b0(0.3), 60.1\u00b0(0.21), 68.2\u00b0(0.06), 75.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9620", "output": "5.04 6.64 6.64\n81 67 67\nY 0.000 0.000 0.000\nAl 0.340 0.660 0.660\nAl 0.000 0.340 0.660\nAl -0.000 0.660 0.340\nAl 0.660 0.340 0.340\nAl 0.278 0.222 0.222\nAl 0.500 0.778 0.222\nAl 0.500 0.222 0.778\nAl 0.722 0.778 0.778\nFe 0.500 0.000 0.500\nFe 0.000 0.500 -0.000\nFe 0.500 0.500 -0.000\nFe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaFe4As12.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.07), 33.8\u00b0(1.0), 40.2\u00b0(0.52), 48.5\u00b0(0.14), 53.5\u00b0(0.29), 55.8\u00b0(0.29), 64.8\u00b0(0.09), 66.9\u00b0(0.09), 71.0\u00b0(0.06), 77.1\u00b0(0.15), 88.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159460", "output": "7.27 7.27 7.27\n109 109 109\nLa 0.000 0.000 0.000\nFe 0.000 0.500 -0.000\nFe 0.500 0.000 0.000\nFe 0.500 0.500 0.500\nFe -0.000 -0.000 0.500\nAs 0.500 0.343 0.157\nAs 0.814 0.657 0.157\nAs 0.186 0.343 0.843\nAs 0.657 0.843 0.500\nAs 0.157 0.814 0.657\nAs 0.843 0.186 0.343\nAs 0.843 0.500 0.657\nAs 0.343 0.157 0.500\nAs 0.657 0.157 0.814\nAs 0.343 0.843 0.186\nAs 0.157 0.500 0.343\nAs 0.500 0.657 0.843"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2CdPb.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 47.3\u00b0(0.18), 58.8\u00b0(0.4), 69.1\u00b0(0.12), 78.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105232", "output": "5.44 5.44 5.44\n60 60 60\nPm 0.750 0.750 0.750\nPm 0.250 0.250 0.250\nCd 0.500 0.500 0.500\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoHfRu2.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.07), 38.6\u00b0(1.0), 55.7\u00b0(0.17), 69.8\u00b0(0.33), 82.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39367", "output": "4.67 4.67 4.67\n60 60 60\nHo 0.750 0.750 0.750\nHf 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTlS2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.35), 26.7\u00b0(0.67), 30.2\u00b0(1.0), 41.3\u00b0(0.44), 45.0\u00b0(0.36), 48.2\u00b0(0.18), 48.7\u00b0(0.08), 51.5\u00b0(0.28), 53.1\u00b0(0.12), 55.1\u00b0(0.2), 62.7\u00b0(0.13), 63.9\u00b0(0.09), 68.5\u00b0(0.16), 73.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37065", "output": "4.03 4.03 7.83\n75 75 59\nTb 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.733 0.733 0.800\nS 0.267 0.267 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrPIr.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.15), 24.9\u00b0(0.1), 28.5\u00b0(0.44), 33.0\u00b0(1.0), 38.2\u00b0(0.51), 43.7\u00b0(0.34), 49.7\u00b0(0.21), 59.4\u00b0(0.28), 63.4\u00b0(0.12), 73.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16875", "output": "4.15 4.15 7.73\n105 105 90\nPr 0.751 0.251 0.501\nPr 0.001 0.001 0.001\nP 0.330 0.830 0.660\nP 0.580 0.580 0.160\nIr 0.413 0.413 0.825\nIr 0.163 0.663 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPPt5.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.11), 25.4\u00b0(0.18), 25.9\u00b0(0.07), 32.1\u00b0(0.31), 34.6\u00b0(0.29), 38.5\u00b0(0.18), 41.3\u00b0(1.0), 46.0\u00b0(0.47), 50.9\u00b0(0.08), 52.1\u00b0(0.07), 53.2\u00b0(0.1), 61.5\u00b0(0.18), 67.1\u00b0(0.15), 72.0\u00b0(0.1), 75.8\u00b0(0.17), 77.7\u00b0(0.06), 80.1\u00b0(0.09), 81.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7817", "output": "3.95 3.95 7.02\n90 90 90\nMg 0.000 0.000 0.000\nP 0.500 0.500 0.500\nPt 0.500 0.500 0.000\nPt 0.000 0.500 0.291\nPt 0.000 0.500 0.709\nPt 0.500 0.000 0.709\nPt 0.500 0.000 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMnO2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.22), 33.7\u00b0(0.12), 34.3\u00b0(0.71), 38.4\u00b0(0.18), 48.9\u00b0(1.0), 61.5\u00b0(0.28), 71.0\u00b0(0.06), 72.3\u00b0(0.07), 81.3\u00b0(0.1), 82.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91714", "output": "3.02 5.23 5.31\n90 89 90\nMg 0.063 1.000 0.500\nMg 0.563 0.500 0.000\nMn 0.563 0.500 0.500\nMn 0.063 0.000 -0.000\nO 0.063 0.669 0.768\nO 0.563 0.169 0.732\nO 0.063 0.331 0.232\nO 0.563 0.831 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyB2Ir3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.23), 34.1\u00b0(0.64), 38.0\u00b0(1.0), 43.8\u00b0(0.36), 48.0\u00b0(0.38), 58.3\u00b0(0.11), 59.4\u00b0(0.26), 66.2\u00b0(0.11), 68.7\u00b0(0.19), 71.7\u00b0(0.34), 75.9\u00b0(0.06), 81.4\u00b0(0.12), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158677", "output": "3.17 5.46 5.46\n119 89 89\nDy 0.500 0.500 0.500\nB 0.500 0.833 0.167\nB 0.500 0.167 0.833\nIr 0.000 0.500 0.000\nIr 0.000 0.000 0.000\nIr 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNb.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.44), 38.1\u00b0(1.0), 47.1\u00b0(0.11), 55.0\u00b0(0.17), 62.2\u00b0(0.14), 68.9\u00b0(0.32), 81.5\u00b0(0.1), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129364", "output": "3.34 3.34 3.34\n90 90 90\nMg 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe XRD pattern shows main peaks at: 4.6\u00b0(0.7), 9.3\u00b0(0.14), 13.9\u00b0(1.0), 32.0\u00b0(0.21), 32.9\u00b0(0.15), 34.3\u00b0(0.09), 35.6\u00b0(0.1), 38.0\u00b0(0.36), 38.9\u00b0(0.4), 56.9\u00b0(0.22), 58.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28545", "output": "3.24 3.24 19.19\n94 90 120\nMo 0.223 0.446 0.017\nW 0.445 0.890 0.681\nW 0.665 0.331 0.343\nSe 0.748 0.496 0.591\nSe 0.808 0.617 0.771\nS 0.359 0.719 0.424\nS 0.529 0.058 0.936\nS 0.584 0.167 0.098\nS 0.305 0.609 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiO.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.22), 23.8\u00b0(0.46), 27.3\u00b0(1.0), 29.9\u00b0(0.11), 36.6\u00b0(0.61), 39.0\u00b0(0.39), 45.8\u00b0(0.14), 46.2\u00b0(0.35), 48.8\u00b0(0.07), 54.2\u00b0(0.09), 56.3\u00b0(0.13), 56.8\u00b0(0.17), 62.0\u00b0(0.15), 63.7\u00b0(0.18), 64.2\u00b0(0.11), 69.0\u00b0(0.23), 75.4\u00b0(0.06), 77.7\u00b0(0.07), 84.1\u00b0(0.1), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135988", "output": "3.27 3.27 7.46\n90 90 90\nCd 0.000 0.000 0.446\nBi 0.000 0.000 -0.003\nO 0.000 0.000 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AuSe2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 15.4\u00b0(0.54), 18.3\u00b0(0.89), 22.8\u00b0(0.1), 26.5\u00b0(0.18), 28.3\u00b0(0.35), 28.6\u00b0(0.33), 31.1\u00b0(0.25), 32.4\u00b0(0.75), 35.3\u00b0(0.38), 37.3\u00b0(0.42), 37.9\u00b0(0.59), 45.5\u00b0(0.37), 46.5\u00b0(0.16), 47.1\u00b0(0.14), 49.4\u00b0(0.24), 56.9\u00b0(0.15), 59.6\u00b0(0.15), 60.1\u00b0(0.14), 61.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159988", "output": "3.98 6.23 6.63\n78 90 108\nK 0.160 0.319 0.273\nK 0.840 0.681 0.727\nAu 0.500 -0.000 -0.000\nSe 0.887 0.773 0.218\nSe 0.113 0.227 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KUO3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.68), 29.2\u00b0(1.0), 36.0\u00b0(0.12), 41.8\u00b0(0.31), 47.0\u00b0(0.37), 51.8\u00b0(0.43), 60.6\u00b0(0.2), 64.7\u00b0(0.19), 68.7\u00b0(0.19), 72.5\u00b0(0.06), 76.3\u00b0(0.06), 80.1\u00b0(0.08), 83.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2334", "output": "4.32 4.32 4.32\n90 90 90\nK 0.000 0.000 0.000\nU 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAs3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.09), 35.0\u00b0(1.0), 43.1\u00b0(0.27), 56.9\u00b0(0.24), 62.6\u00b0(0.08), 63.1\u00b0(0.17), 73.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105831", "output": "5.89 5.89 5.89\n138 138 60\nNd 0.000 0.000 0.000\nAs 0.750 0.250 0.500\nAs 0.250 0.750 0.500\nAs 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGe2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.2), 25.3\u00b0(0.05), 31.3\u00b0(1.0), 44.6\u00b0(0.39), 45.2\u00b0(0.35), 48.6\u00b0(0.09), 55.5\u00b0(0.18), 62.8\u00b0(0.1), 65.4\u00b0(0.12), 73.9\u00b0(0.16), 74.7\u00b0(0.05), 80.3\u00b0(0.05), 82.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36374", "output": "4.06 4.06 4.89\n90 90 120\nCa 0.000 0.000 0.000\nGe 0.333 0.667 0.391\nGe 0.667 0.333 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAl6Fe6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.19), 21.2\u00b0(0.34), 29.9\u00b0(0.47), 33.8\u00b0(0.09), 36.5\u00b0(0.11), 37.0\u00b0(0.15), 42.5\u00b0(1.0), 43.3\u00b0(0.42), 47.8\u00b0(0.63), 62.1\u00b0(0.31), 77.2\u00b0(0.1), 77.6\u00b0(0.18), 78.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143762", "output": "6.46 6.46 6.46\n135 99 97\nZr 0.000 0.000 0.000\nAl 0.657 0.657 0.000\nAl 0.343 0.343 0.000\nAl 0.335 0.000 0.335\nAl 0.665 -0.000 0.665\nAl 0.185 0.685 0.500\nAl 0.815 0.315 0.500\nFe 0.500 0.500 0.500\nFe 0.500 0.000 0.000\nFe 0.000 0.500 0.000\nFe 0.000 0.000 0.500\nFe 0.760 0.500 0.260\nFe 0.240 0.500 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeTe.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.12), 29.6\u00b0(1.0), 42.4\u00b0(0.76), 52.6\u00b0(0.25), 61.5\u00b0(0.13), 69.7\u00b0(0.33), 77.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148476", "output": "4.26 4.26 4.26\n60 60 60\nGe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.14), 35.1\u00b0(0.19), 37.6\u00b0(0.34), 41.9\u00b0(1.0), 52.4\u00b0(0.21), 54.6\u00b0(0.26), 66.6\u00b0(0.07), 68.1\u00b0(0.08), 70.3\u00b0(0.08), 79.0\u00b0(0.06), 80.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50995", "output": "5.63 3.36 5.63\n107 34 107\nNa 0.416 0.205 0.416\nNa 0.666 0.958 0.666\nH 0.186 0.478 0.186\nH 0.936 0.723 0.936\nO 0.089 0.383 0.089\nO 0.839 0.631 0.839"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb6CoBr10.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.5), 11.0\u00b0(0.52), 12.2\u00b0(0.2), 13.1\u00b0(0.21), 18.0\u00b0(0.11), 18.8\u00b0(0.1), 21.5\u00b0(0.2), 26.0\u00b0(0.08), 30.8\u00b0(0.94), 31.4\u00b0(1.0), 32.5\u00b0(0.07), 43.4\u00b0(0.31), 43.9\u00b0(0.31), 45.0\u00b0(0.69), 45.8\u00b0(0.34), 54.0\u00b0(0.14), 54.8\u00b0(0.14), 55.9\u00b0(0.16), 57.0\u00b0(0.16), 64.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169794", "output": "7.25 9.02 9.01\n108 97 106\nTb 0.024 0.702 0.406\nTb 0.976 0.298 0.594\nTb 0.881 0.960 0.746\nTb 0.119 0.040 0.254\nTb 0.366 0.139 0.680\nTb 0.634 0.861 0.320\nCo -0.000 -0.000 0.500\nBr 0.450 0.817 0.589\nBr 0.550 0.183 0.411\nBr 0.911 0.630 0.681\nBr 0.089 0.370 0.319\nBr 0.268 0.086 0.965\nBr 0.732 0.914 0.035\nBr 0.371 0.470 0.778\nBr 0.629 0.530 0.222\nBr 0.800 0.271 0.862\nBr 0.200 0.729 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTlAg2.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.07), 36.1\u00b0(1.0), 51.9\u00b0(0.19), 64.8\u00b0(0.36), 76.5\u00b0(0.12), 87.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37321", "output": "4.98 4.98 4.98\n60 60 60\nTb 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSe2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.2), 23.6\u00b0(0.09), 30.8\u00b0(1.0), 32.9\u00b0(0.55), 34.6\u00b0(0.06), 43.5\u00b0(0.1), 44.1\u00b0(0.34), 45.7\u00b0(0.41), 47.0\u00b0(0.14), 54.3\u00b0(0.11), 55.0\u00b0(0.17), 56.5\u00b0(0.11), 57.3\u00b0(0.14), 64.3\u00b0(0.09), 69.0\u00b0(0.06), 72.9\u00b0(0.11), 74.1\u00b0(0.09), 77.5\u00b0(0.09), 86.4\u00b0(0.06), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114821", "output": "4.09 2.90 6.04\n90 74 90\nAg 0.467 0.000 0.133\nSe 0.052 0.000 -0.162\nSe -0.118 0.000 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaI2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.2), 25.7\u00b0(1.0), 36.6\u00b0(0.81), 43.2\u00b0(0.1), 45.3\u00b0(0.27), 52.7\u00b0(0.12), 59.6\u00b0(0.34), 65.9\u00b0(0.26), 77.8\u00b0(0.08), 83.6\u00b0(0.16), 89.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136255", "output": "4.91 4.91 6.93\n90 90 90\nRb 0.500 0.500 0.503\nCa 0.000 0.000 0.002\nI 0.000 0.000 0.502\nI 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeC2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.7), 28.2\u00b0(1.0), 29.4\u00b0(0.27), 36.2\u00b0(0.46), 37.2\u00b0(0.76), 41.2\u00b0(0.22), 45.4\u00b0(0.13), 47.3\u00b0(0.74), 54.3\u00b0(0.16), 55.0\u00b0(0.22), 58.2\u00b0(0.11), 61.0\u00b0(0.1), 63.0\u00b0(0.29), 65.8\u00b0(0.08), 68.5\u00b0(0.14), 71.1\u00b0(0.19), 73.0\u00b0(0.13), 77.8\u00b0(0.1), 84.3\u00b0(0.13), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115748", "output": "3.04 3.17 3.99\n90 89 90\nGe 0.133 0.000 -0.200\nC -0.367 0.000 0.138\nC -0.367 0.000 0.462"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.7), 33.0\u00b0(1.0), 40.8\u00b0(0.09), 47.4\u00b0(0.8), 53.4\u00b0(0.18), 59.0\u00b0(0.4), 69.3\u00b0(0.42), 74.2\u00b0(0.07), 79.0\u00b0(0.16), 88.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36592", "output": "3.83 3.83 3.83\n90 90 90\nMg 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(1.0), 28.2\u00b0(0.53), 40.3\u00b0(0.44), 47.7\u00b0(0.48), 49.9\u00b0(0.14), 58.3\u00b0(0.07), 64.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135868", "output": "4.47 4.47 4.47\n60 90 119\nBa 0.965 0.075 0.938\nH 0.215 0.575 0.188\nH 0.715 0.575 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoH.\nThe XRD pattern shows main peaks at: 35.1\u00b0(0.34), 35.4\u00b0(1.0), 50.7\u00b0(0.72), 63.6\u00b0(0.18), 74.8\u00b0(0.23), 84.9\u00b0(0.16), 85.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18402", "output": "2.93 2.93 5.12\n90 90 119\nMo 0.000 0.000 0.500\nMo 0.000 0.000 0.000\nH 0.667 0.333 0.750\nH 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3Pb.\nThe XRD pattern shows main peaks at: 31.6\u00b0(0.17), 33.2\u00b0(0.17), 33.7\u00b0(0.41), 35.9\u00b0(0.44), 37.4\u00b0(1.0), 46.9\u00b0(0.11), 48.0\u00b0(0.12), 57.3\u00b0(0.18), 60.4\u00b0(0.08), 61.7\u00b0(0.1), 62.7\u00b0(0.23), 68.2\u00b0(0.2), 68.6\u00b0(0.1), 70.9\u00b0(0.13), 72.3\u00b0(0.13), 79.7\u00b0(0.07), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123512", "output": "3.07 5.66 5.32\n90 90 90\nU 0.500 0.327 0.250\nU 0.500 0.679 0.750\nU 0.000 0.822 0.250\nPb 0.000 0.172 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSbP2S6.\nThe XRD pattern shows main peaks at: 9.1\u00b0(1.0), 14.8\u00b0(0.13), 16.0\u00b0(0.42), 17.7\u00b0(0.38), 20.1\u00b0(0.43), 25.1\u00b0(0.65), 25.9\u00b0(0.15), 26.9\u00b0(0.21), 28.4\u00b0(0.13), 30.6\u00b0(0.19), 31.0\u00b0(0.29), 32.7\u00b0(0.57), 33.3\u00b0(0.36), 34.4\u00b0(0.2), 35.2\u00b0(0.22), 36.5\u00b0(0.15), 37.2\u00b0(0.32), 37.9\u00b0(0.27), 42.5\u00b0(0.14), 56.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154821", "output": "7.64 6.63 9.68\n88 90 90\nK 0.057 0.306 0.503\nK 0.557 0.694 0.497\nSb 0.776 0.190 0.985\nSb 0.276 0.810 0.015\nP 0.568 0.200 0.693\nP 0.068 0.800 0.307\nP 0.347 0.310 0.826\nP 0.847 0.690 0.174\nS 0.463 0.338 0.021\nS 0.963 0.662 0.979\nS 0.155 0.090 0.825\nS 0.260 0.575 0.744\nS 0.760 0.425 0.256\nS 0.644 0.942 0.805\nS 0.144 0.058 0.195\nS 0.758 0.409 0.727\nS 0.258 0.591 0.273\nS 0.481 0.169 0.502\nS 0.981 0.831 0.498\nS 0.655 0.910 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WC.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.4), 35.4\u00b0(1.0), 48.0\u00b0(0.96), 63.5\u00b0(0.22), 65.4\u00b0(0.07), 72.5\u00b0(0.24), 74.8\u00b0(0.11), 76.6\u00b0(0.23), 83.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20229", "output": "2.93 2.93 2.85\n90 90 120\nW 0.000 0.000 0.000\nC 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AgAsCl6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.78), 24.5\u00b0(0.88), 30.1\u00b0(0.05), 34.9\u00b0(1.0), 39.2\u00b0(0.41), 43.1\u00b0(0.37), 50.2\u00b0(0.64), 53.5\u00b0(0.05), 62.6\u00b0(0.2), 68.3\u00b0(0.06), 73.8\u00b0(0.09), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108853", "output": "7.27 7.27 7.27\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nCl 0.756 0.244 0.244\nCl 0.244 0.244 0.756\nCl 0.244 0.756 0.756\nCl 0.244 0.756 0.244\nCl 0.756 0.244 0.756\nCl 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2SbP.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.23), 29.9\u00b0(0.1), 33.6\u00b0(1.0), 43.4\u00b0(0.11), 47.2\u00b0(0.36), 59.1\u00b0(0.2), 78.9\u00b0(0.18), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15523", "output": "3.85 3.85 13.37\n90 90 119\nZr 0.667 0.333 0.603\nZr 0.333 0.667 0.397\nZr 0.333 0.667 0.103\nZr 0.667 0.333 0.897\nSb 0.667 0.333 0.250\nSb 0.333 0.667 0.750\nP 0.000 0.000 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiNi.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.12), 26.6\u00b0(0.49), 27.8\u00b0(0.3), 36.7\u00b0(0.15), 37.1\u00b0(0.81), 37.5\u00b0(0.29), 38.8\u00b0(1.0), 40.0\u00b0(0.41), 44.1\u00b0(0.17), 44.6\u00b0(0.22), 48.0\u00b0(0.28), 57.6\u00b0(0.09), 58.5\u00b0(0.15), 62.4\u00b0(0.13), 64.2\u00b0(0.31), 66.4\u00b0(0.1), 67.2\u00b0(0.09), 73.0\u00b0(0.24), 83.2\u00b0(0.17), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151724", "output": "3.79 6.42 7.21\n90 90 90\nHf 0.250 0.017 0.314\nHf 0.750 0.483 0.814\nHf 0.750 0.983 0.686\nHf 0.250 0.517 0.186\nSi 0.250 0.271 0.614\nSi 0.750 0.229 0.114\nSi 0.750 0.729 0.386\nSi 0.250 0.771 0.886\nNi 0.250 0.142 0.937\nNi 0.750 0.358 0.437\nNi 0.750 0.858 0.063\nNi 0.250 0.642 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgVS.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.35), 32.2\u00b0(1.0), 34.4\u00b0(0.09), 36.2\u00b0(0.31), 46.2\u00b0(0.32), 49.2\u00b0(0.49), 60.0\u00b0(0.25), 67.4\u00b0(0.09), 76.6\u00b0(0.13), 78.9\u00b0(0.11), 87.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135427", "output": "2.78 2.78 7.45\n90 90 90\nMg 0.000 0.000 0.341\nV 0.000 0.000 0.711\nS 0.000 0.000 0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeO2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(1.0), 30.1\u00b0(0.83), 35.0\u00b0(0.27), 46.9\u00b0(0.73), 50.4\u00b0(0.18), 56.7\u00b0(0.24), 59.8\u00b0(0.19), 62.7\u00b0(0.1), 71.3\u00b0(0.14), 73.9\u00b0(0.12), 79.2\u00b0(0.13), 82.0\u00b0(0.12), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35840", "output": "5.12 5.12 3.64\n90 90 90\nCe 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nO 0.812 0.188 0.500\nO 0.188 0.812 0.500\nO 0.312 0.312 0.000\nO 0.688 0.688 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Te.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.24), 28.9\u00b0(0.26), 30.1\u00b0(1.0), 39.5\u00b0(0.16), 46.4\u00b0(0.19), 52.0\u00b0(0.2), 55.6\u00b0(0.22), 56.3\u00b0(0.16), 72.2\u00b0(0.08), 79.0\u00b0(0.08), 83.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37924", "output": "7.83 7.83 6.18\n90 90 120\nBa 0.645 0.823 0.750\nBa 0.177 0.355 0.750\nBa 0.177 0.823 0.750\nBa 0.355 0.177 0.250\nBa 0.823 0.645 0.250\nBa 0.823 0.177 0.250\nTe 0.333 0.667 0.250\nTe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2OF6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(1.0), 16.1\u00b0(0.98), 22.8\u00b0(0.5), 23.1\u00b0(0.67), 24.1\u00b0(0.31), 25.9\u00b0(0.55), 27.1\u00b0(0.19), 32.0\u00b0(0.2), 32.6\u00b0(0.16), 35.1\u00b0(0.12), 36.2\u00b0(0.22), 42.7\u00b0(0.5), 46.3\u00b0(0.48), 46.8\u00b0(0.43), 49.6\u00b0(0.12), 52.0\u00b0(0.11), 56.0\u00b0(0.1), 58.5\u00b0(0.09), 63.5\u00b0(0.11), 67.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140669", "output": "5.10 6.12 8.41\n108 103 83\nV 0.732 0.727 0.828\nV 0.199 0.448 0.657\nV 0.291 0.275 0.197\nV 0.823 0.547 0.336\nO 0.054 0.591 0.845\nO 0.159 0.432 0.422\nF 0.431 0.583 0.250\nF 0.867 0.833 0.362\nF 0.665 0.243 0.299\nF 0.201 0.011 0.201\nF 0.789 0.597 0.571\nF 0.124 0.163 0.622\nF 0.367 0.758 0.705\nF 0.928 0.403 0.120\nF 0.566 0.404 0.747\nF 0.351 0.213 0.989\nF 0.811 -0.001 0.832\nF 0.653 0.782 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YClO.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.25), 26.5\u00b0(0.46), 32.4\u00b0(0.61), 35.5\u00b0(1.0), 42.6\u00b0(0.19), 46.5\u00b0(0.34), 53.0\u00b0(0.14), 54.3\u00b0(0.14), 59.8\u00b0(0.39), 60.7\u00b0(0.1), 65.7\u00b0(0.09), 67.8\u00b0(0.1), 77.2\u00b0(0.09), 79.0\u00b0(0.08), 79.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34892", "output": "3.91 3.91 6.63\n90 90 90\nY 0.500 0.000 0.169\nY 0.000 0.500 0.831\nCl 0.500 0.000 0.627\nCl 0.000 0.500 0.373\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCrRu2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.1), 31.0\u00b0(0.43), 44.5\u00b0(1.0), 55.2\u00b0(0.12), 64.7\u00b0(0.17), 73.5\u00b0(0.15), 81.9\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40554", "output": "4.08 4.08 4.08\n60 60 60\nBe 0.250 0.250 0.250\nCr 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoPt3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.06), 39.3\u00b0(1.0), 45.7\u00b0(0.48), 66.6\u00b0(0.31), 80.1\u00b0(0.4), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17168", "output": "3.97 3.97 3.97\n90 90 90\nMo 0.000 0.000 0.000\nPt 0.500 0.500 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArTl.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.85), 24.5\u00b0(0.42), 30.4\u00b0(0.45), 32.9\u00b0(1.0), 37.1\u00b0(0.06), 39.4\u00b0(0.46), 48.7\u00b0(0.34), 50.1\u00b0(0.06), 54.0\u00b0(0.14), 55.6\u00b0(0.14), 59.8\u00b0(0.14), 60.2\u00b0(0.2), 64.7\u00b0(0.15), 67.3\u00b0(0.05), 68.9\u00b0(0.09), 72.5\u00b0(0.1), 75.7\u00b0(0.09), 76.8\u00b0(0.11), 89.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127221", "output": "3.39 3.39 7.28\n90 90 119\nAr 0.333 0.667 0.250\nTl 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Te.\nThe XRD pattern shows main peaks at: 21.9\u00b0(1.0), 24.4\u00b0(0.76), 24.7\u00b0(0.73), 27.0\u00b0(0.57), 27.5\u00b0(0.5), 32.3\u00b0(0.47), 34.4\u00b0(0.36), 38.8\u00b0(0.22), 39.8\u00b0(0.33), 40.4\u00b0(0.24), 41.3\u00b0(0.42), 42.3\u00b0(0.22), 44.7\u00b0(0.29), 50.0\u00b0(0.11), 51.0\u00b0(0.13), 52.0\u00b0(0.09), 54.6\u00b0(0.16), 55.6\u00b0(0.15), 64.2\u00b0(0.1), 67.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121202", "output": "5.25 3.59 7.04\n39 105 129\nLi 0.782 0.739 0.728\nLi 0.458 0.459 0.355\nTe 0.120 0.099 0.041"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.34), 27.7\u00b0(0.23), 33.4\u00b0(0.18), 37.2\u00b0(1.0), 46.9\u00b0(0.1), 53.7\u00b0(0.07), 54.5\u00b0(0.06), 67.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171007", "output": "10.81 3.41 4.86\n90 116 90\nLi 0.867 0.500 0.617\nLi 0.633 0.000 0.383\nLi 0.367 -0.000 0.617\nLi 0.133 0.500 0.383\nMg 0.616 0.500 0.866\nMg 0.884 -0.000 0.134\nMg 0.116 0.000 0.866\nMg 0.384 0.500 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Bi.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 26.6\u00b0(0.52), 38.0\u00b0(0.52), 44.9\u00b0(0.53), 47.0\u00b0(0.16), 54.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8581", "output": "4.74 4.74 4.74\n60 60 60\nLi 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTc.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 36.9\u00b0(0.78), 42.0\u00b0(0.34), 43.6\u00b0(0.12), 44.8\u00b0(0.35), 56.6\u00b0(0.06), 61.0\u00b0(0.11), 62.9\u00b0(0.05), 73.0\u00b0(0.09), 73.5\u00b0(0.17), 78.7\u00b0(0.12), 87.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185293", "output": "3.04 3.04 8.13\n90 90 90\nSc 0.000 0.000 0.323\nSc 0.500 0.500 0.677\nTc 0.000 -0.000 0.911\nTc 0.500 0.500 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsPdRh.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.05), 39.1\u00b0(1.0), 42.6\u00b0(0.81), 53.1\u00b0(0.06), 59.2\u00b0(0.29), 62.8\u00b0(0.09), 75.6\u00b0(0.25), 78.0\u00b0(0.13), 78.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181728", "output": "4.24 4.24 2.96\n90 90 120\nAs 0.333 0.667 0.500\nPd 0.667 0.333 0.500\nRh 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Pt.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.79), 40.4\u00b0(0.74), 40.9\u00b0(1.0), 47.0\u00b0(0.13), 53.4\u00b0(0.08), 58.8\u00b0(0.31), 63.7\u00b0(0.1), 73.8\u00b0(0.35), 74.9\u00b0(0.06), 84.1\u00b0(0.17), 87.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125275", "output": "4.47 4.47 2.69\n90 90 120\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2PS4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.22), 21.8\u00b0(0.17), 26.8\u00b0(0.29), 28.9\u00b0(1.0), 32.0\u00b0(0.05), 34.8\u00b0(0.12), 38.2\u00b0(0.3), 43.0\u00b0(0.14), 44.4\u00b0(0.13), 48.7\u00b0(0.45), 52.6\u00b0(0.26), 55.2\u00b0(0.06), 62.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3192", "output": "6.23 6.23 6.23\n98 115 115\nK -0.000 0.500 0.500\nAg 0.500 0.250 0.750\nAg 0.500 0.750 0.250\nP 0.000 0.000 0.000\nS 0.000 0.676 0.041\nS -0.000 0.041 0.676\nS 0.635 0.959 0.959\nS 0.365 0.324 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CrOs.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.22), 40.5\u00b0(1.0), 47.8\u00b0(0.11), 58.5\u00b0(0.16), 73.6\u00b0(0.36), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109577", "output": "4.46 4.46 4.46\n60 60 60\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nCr 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlCl.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 22.2\u00b0(0.45), 27.4\u00b0(0.59), 29.6\u00b0(0.47), 33.6\u00b0(0.12), 35.5\u00b0(0.55), 39.1\u00b0(0.24), 40.7\u00b0(0.21), 43.9\u00b0(0.22), 45.4\u00b0(0.34), 52.5\u00b0(0.13), 53.8\u00b0(0.14), 56.4\u00b0(0.08), 57.7\u00b0(0.1), 61.4\u00b0(0.21), 63.8\u00b0(0.11), 65.0\u00b0(0.18), 68.5\u00b0(0.17), 74.1\u00b0(0.1), 81.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117668", "output": "3.26 3.26 8.00\n90 90 90\nBe 0.000 0.000 0.465\nTl 0.000 0.000 0.132\nCl 0.000 0.000 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Ni3MoO12.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.06), 32.3\u00b0(1.0), 32.7\u00b0(0.53), 40.0\u00b0(0.18), 45.7\u00b0(0.14), 46.9\u00b0(0.33), 57.3\u00b0(0.16), 58.1\u00b0(0.38), 67.6\u00b0(0.15), 68.5\u00b0(0.1), 78.0\u00b0(0.09), 82.4\u00b0(0.07), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141443", "output": "5.48 5.48 7.95\n90 90 90\nLa 0.500 0.000 0.726\nLa 0.000 0.500 0.274\nLa 0.500 0.000 0.274\nLa 0.000 0.500 0.726\nNi 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.500\nMo 0.500 0.500 0.000\nO 0.746 0.746 0.000\nO 0.249 0.249 0.500\nO 0.500 0.500 0.752\nO 0.000 0.000 0.255\nO 0.254 0.746 0.000\nO 0.500 0.500 0.248\nO 0.254 0.254 0.000\nO 0.751 0.751 0.500\nO 0.249 0.751 0.500\nO 0.000 0.000 0.745\nO 0.751 0.249 0.500\nO 0.746 0.254 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5CuS8.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.12), 25.2\u00b0(0.4), 29.6\u00b0(0.81), 30.9\u00b0(0.41), 35.9\u00b0(0.59), 44.3\u00b0(0.05), 47.2\u00b0(0.42), 51.6\u00b0(1.0), 64.5\u00b0(0.11), 76.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11597", "output": "7.08 7.08 7.08\n60 60 60\nAl 0.020 0.493 0.493\nAl 0.493 0.493 0.020\nAl 0.493 0.020 0.493\nAl 0.493 0.493 0.493\nAl 0.875 0.875 0.875\nCu 0.125 0.125 0.125\nS 0.257 0.257 0.257\nS 0.257 0.729 0.257\nS 0.257 0.257 0.729\nS 0.729 0.257 0.257\nS 0.275 0.742 0.742\nS 0.742 0.742 0.275\nS 0.742 0.275 0.742\nS 0.742 0.742 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2FeH6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.5), 31.5\u00b0(1.0), 37.2\u00b0(0.24), 45.2\u00b0(0.2), 49.5\u00b0(0.08), 56.2\u00b0(0.34), 65.9\u00b0(0.1), 74.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157726", "output": "5.67 5.67 5.67\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nH 0.800 0.200 0.200\nH 0.200 0.800 0.200\nH 0.800 0.800 0.200\nH 0.800 0.200 0.800\nH 0.200 0.800 0.800\nH 0.200 0.200 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiCuRh.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.15), 32.2\u00b0(0.72), 46.2\u00b0(1.0), 54.8\u00b0(0.07), 57.5\u00b0(0.18), 67.5\u00b0(0.14), 76.7\u00b0(0.21), 85.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186373", "output": "3.93 3.93 3.93\n60 60 60\nSi -0.000 0.000 -0.000\nCu 0.750 0.750 0.750\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTcPH.\nThe XRD pattern shows main peaks at: 11.0\u00b0(1.0), 22.1\u00b0(0.14), 31.9\u00b0(0.19), 33.4\u00b0(0.11), 34.3\u00b0(0.42), 39.5\u00b0(0.38), 46.4\u00b0(0.21), 47.2\u00b0(0.12), 47.9\u00b0(0.1), 52.0\u00b0(0.06), 56.5\u00b0(0.15), 57.4\u00b0(0.06), 58.4\u00b0(0.08), 67.8\u00b0(0.06), 78.2\u00b0(0.07), 81.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188929", "output": "3.91 3.91 8.05\n90 90 90\nCa 0.500 -0.000 0.646\nCa -0.000 0.500 0.354\nTc 0.500 0.500 -0.000\nTc 0.000 -0.000 -0.000\nP 0.000 0.500 0.825\nP 0.500 0.000 0.175\nH -0.000 0.000 0.500\nH 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrGa3.\nThe XRD pattern shows main peaks at: 38.0\u00b0(1.0), 39.2\u00b0(0.24), 46.4\u00b0(0.28), 62.3\u00b0(0.23), 67.8\u00b0(0.09), 70.2\u00b0(0.17), 80.4\u00b0(0.22), 81.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190148", "output": "3.91 3.91 5.37\n111 111 90\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGa 0.500 0.500 -0.000\nZr 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 58.0\u00b0(0.17), 72.8\u00b0(0.34), 86.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79561", "output": "3.18 4.50 4.50\n90 90 90\nW 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaScNi4.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.26), 36.3\u00b0(0.17), 42.9\u00b0(1.0), 44.9\u00b0(0.55), 52.3\u00b0(0.12), 69.9\u00b0(0.26), 77.1\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189771", "output": "4.95 4.95 4.95\n60 60 60\nCa 0.000 -0.000 0.000\nNi 0.126 0.625 0.625\nNi 0.625 0.625 0.625\nNi 0.625 0.126 0.625\nNi 0.625 0.625 0.126\nSc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe XRD pattern shows main peaks at: 16.9\u00b0(1.0), 24.0\u00b0(0.08), 32.9\u00b0(0.17), 34.2\u00b0(0.06), 38.4\u00b0(0.15), 41.5\u00b0(0.33), 48.2\u00b0(0.16), 49.2\u00b0(0.07), 51.8\u00b0(0.2), 52.4\u00b0(0.12), 54.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34195", "output": "4.78 5.76 5.76\n80 65 65\nNa 0.321 0.652 1.000\nNa 0.679 0.000 0.348\nNa 0.973 0.348 0.000\nNa 0.027 1.000 0.652\nC 0.500 0.000 -0.000\nO 0.218 0.000 0.224\nO 0.782 0.776 -0.000\nO 0.442 -0.000 0.776\nO 0.558 0.224 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbYF2.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.2), 24.1\u00b0(0.48), 28.7\u00b0(1.0), 37.0\u00b0(0.55), 44.7\u00b0(0.36), 45.4\u00b0(0.46), 49.4\u00b0(0.06), 53.3\u00b0(0.18), 59.3\u00b0(0.16), 61.6\u00b0(0.24), 63.3\u00b0(0.12), 69.3\u00b0(0.09), 72.5\u00b0(0.22), 75.7\u00b0(0.07), 83.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136627", "output": "3.44 3.44 7.37\n90 90 90\nRb 0.500 0.500 0.517\nY 0.000 0.000 0.039\nF 0.000 0.000 0.335\nF 0.500 0.500 0.120"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2VSe4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.08), 29.7\u00b0(0.16), 31.6\u00b0(0.3), 32.3\u00b0(1.0), 33.7\u00b0(0.08), 40.9\u00b0(0.22), 41.6\u00b0(0.51), 42.0\u00b0(0.48), 50.1\u00b0(0.55), 51.4\u00b0(0.27), 53.6\u00b0(0.08), 54.6\u00b0(0.18), 58.9\u00b0(0.07), 59.9\u00b0(0.07), 60.5\u00b0(0.09), 61.6\u00b0(0.22), 67.7\u00b0(0.1), 68.2\u00b0(0.07), 82.5\u00b0(0.11), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35402", "output": "3.56 6.36 6.99\n116 104 90\nTi 0.253 0.288 0.506\nTi 0.747 0.712 0.494\nV 0.000 0.000 0.000\nSe 0.112 0.448 0.225\nSe 0.888 0.552 0.775\nSe 0.369 0.034 0.738\nSe 0.631 0.966 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe8O9.\nThe XRD pattern shows main peaks at: 36.6\u00b0(0.59), 42.5\u00b0(1.0), 61.8\u00b0(0.46), 73.8\u00b0(0.09), 77.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48315", "output": "5.21 5.21 6.72\n82 75 79\nFe 0.896 0.787 0.424\nFe 0.442 0.897 0.206\nFe 0.795 0.549 0.892\nFe 0.323 0.682 0.674\nFe 0.205 0.451 0.108\nFe 0.677 0.318 0.326\nFe 0.558 0.103 0.794\nFe 0.104 0.213 0.576\nO 0.065 0.120 0.290\nO 0.597 0.236 0.058\nO 0.279 0.556 0.391\nO 0.818 0.661 0.173\nO 0.721 0.444 0.609\nO 0.935 0.880 0.710\nO 0.182 0.339 0.827\nO 0.403 0.764 0.942\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaP.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.11), 24.2\u00b0(0.15), 26.4\u00b0(0.2), 27.4\u00b0(0.3), 34.1\u00b0(0.34), 34.5\u00b0(0.26), 35.3\u00b0(1.0), 37.3\u00b0(0.16), 40.2\u00b0(0.07), 41.3\u00b0(0.29), 43.3\u00b0(0.28), 45.3\u00b0(0.09), 52.0\u00b0(0.08), 54.1\u00b0(0.09), 56.5\u00b0(0.12), 58.4\u00b0(0.07), 66.7\u00b0(0.1), 69.9\u00b0(0.06), 71.8\u00b0(0.06), 74.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145298", "output": "4.18 7.04 7.70\n90 90 90\nLi 0.250 0.646 0.568\nLi 0.750 0.354 0.432\nLi 0.750 0.854 0.068\nLi 0.250 0.146 0.932\nCa 0.250 0.515 0.196\nCa 0.750 0.485 0.804\nCa 0.750 0.985 0.696\nCa 0.250 0.015 0.304\nP 0.250 0.769 0.897\nP 0.750 0.231 0.103\nP 0.750 0.731 0.397\nP 0.250 0.269 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2VTe.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.13), 27.0\u00b0(1.0), 35.3\u00b0(0.09), 41.1\u00b0(0.33), 41.6\u00b0(0.65), 43.5\u00b0(0.15), 50.8\u00b0(0.19), 58.5\u00b0(0.22), 61.4\u00b0(0.1), 67.3\u00b0(0.15), 69.1\u00b0(0.13), 74.7\u00b0(0.06), 78.6\u00b0(0.09), 83.6\u00b0(0.08), 89.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70155", "output": "4.88 4.88 4.88\n136 136 62\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nV 0.750 0.250 0.500\nTe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CdAu.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.13), 28.0\u00b0(1.0), 40.0\u00b0(0.89), 47.3\u00b0(0.08), 49.5\u00b0(0.27), 57.9\u00b0(0.14), 65.5\u00b0(0.35), 72.7\u00b0(0.28), 86.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190555", "output": "4.51 4.51 4.51\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAu5.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.37), 26.2\u00b0(0.07), 30.4\u00b0(0.16), 35.3\u00b0(0.29), 36.4\u00b0(1.0), 39.5\u00b0(0.32), 40.6\u00b0(0.62), 43.5\u00b0(0.08), 50.7\u00b0(0.08), 54.0\u00b0(0.17), 58.0\u00b0(0.25), 63.3\u00b0(0.23), 69.6\u00b0(0.15), 72.4\u00b0(0.12), 77.3\u00b0(0.27), 78.0\u00b0(0.1), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18599", "output": "5.87 5.87 4.56\n90 90 120\nBa 0.000 0.000 0.000\nAu 0.667 0.333 0.000\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.500\nAu 0.000 0.500 0.500\nAu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2GaGe.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 47.2\u00b0(0.18), 58.7\u00b0(0.38), 68.9\u00b0(0.11), 78.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179404", "output": "5.45 5.45 5.45\n60 60 60\nSr 0.750 0.750 0.750\nSr 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nGe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Te.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.07), 28.6\u00b0(0.54), 32.8\u00b0(1.0), 36.8\u00b0(0.15), 38.9\u00b0(0.18), 46.3\u00b0(0.13), 47.9\u00b0(0.33), 54.6\u00b0(0.07), 56.8\u00b0(0.09), 59.3\u00b0(0.19), 61.9\u00b0(0.21), 77.4\u00b0(0.07), 79.6\u00b0(0.16), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123255", "output": "3.80 3.80 9.78\n90 90 120\nEr 0.333 0.667 0.219\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.781\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBr3.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.2), 17.3\u00b0(0.12), 19.4\u00b0(0.07), 28.9\u00b0(0.06), 30.1\u00b0(0.15), 32.7\u00b0(1.0), 42.2\u00b0(0.35), 51.3\u00b0(0.23), 55.1\u00b0(0.21), 60.6\u00b0(0.1), 62.1\u00b0(0.09), 68.5\u00b0(0.06), 78.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12000", "output": "6.93 6.93 6.93\n52 52 52\nFe 0.334 0.334 0.334\nFe 0.666 0.666 0.666\nBr 0.722 0.433 0.076\nBr 0.076 0.722 0.433\nBr 0.433 0.076 0.722\nBr 0.278 0.567 0.924\nBr 0.924 0.278 0.567\nBr 0.567 0.924 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2CCl2.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.32), 20.0\u00b0(0.1), 30.0\u00b0(0.22), 36.4\u00b0(1.0), 40.7\u00b0(0.07), 43.1\u00b0(0.08), 51.4\u00b0(0.22), 53.4\u00b0(0.22), 66.3\u00b0(0.15), 69.2\u00b0(0.08), 77.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117889", "output": "3.43 3.43 8.87\n90 90 119\nSc 0.667 0.333 0.361\nSc 0.333 0.667 0.639\nC 0.000 0.000 0.500\nCl 0.667 0.333 0.827\nCl 0.333 0.667 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlIn3S5.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.41), 22.0\u00b0(0.48), 23.1\u00b0(0.53), 23.9\u00b0(0.29), 25.6\u00b0(0.39), 26.2\u00b0(0.21), 27.6\u00b0(0.99), 30.0\u00b0(0.55), 31.0\u00b0(1.0), 31.9\u00b0(0.23), 36.1\u00b0(0.22), 38.0\u00b0(0.44), 38.7\u00b0(0.44), 40.1\u00b0(0.18), 40.7\u00b0(0.27), 42.0\u00b0(0.26), 44.7\u00b0(0.12), 46.7\u00b0(0.46), 49.4\u00b0(0.39), 52.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164534", "output": "3.89 10.40 11.78\n71 80 79\nTl 0.761 0.673 0.806\nTl 0.239 0.327 0.194\nIn 0.663 0.077 0.597\nIn 0.449 0.292 0.808\nIn 0.551 0.708 0.192\nIn 0.337 0.923 0.403\nIn -0.000 0.500 0.500\nIn -0.000 0.000 0.000\nS 0.436 0.971 0.156\nS 0.930 0.755 0.385\nS 0.239 0.891 0.631\nS 0.409 0.525 0.657\nS 0.761 0.109 0.369\nS 0.591 0.475 0.343\nS 0.070 0.245 0.615\nS 0.119 0.717 0.046\nS 0.564 0.029 0.844\nS 0.881 0.283 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er6Ni2Sn.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.13), 28.4\u00b0(0.2), 29.4\u00b0(0.18), 30.9\u00b0(0.31), 32.5\u00b0(1.0), 34.8\u00b0(0.68), 35.6\u00b0(0.34), 36.2\u00b0(0.24), 37.7\u00b0(0.11), 38.5\u00b0(0.08), 39.6\u00b0(0.18), 40.2\u00b0(0.17), 40.7\u00b0(0.16), 44.6\u00b0(0.05), 54.2\u00b0(0.1), 57.0\u00b0(0.16), 58.0\u00b0(0.12), 58.5\u00b0(0.08), 59.3\u00b0(0.14), 61.5\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159351", "output": "8.28 8.28 8.28\n113 109 105\nEr 0.817 0.208 0.026\nEr 0.561 0.266 0.295\nEr 0.971 0.266 0.705\nEr 0.029 0.734 0.295\nEr 0.325 0.516 0.191\nEr 0.325 0.134 0.809\nEr 0.439 0.734 0.705\nEr 0.675 0.866 0.191\nEr 0.183 0.208 0.391\nEr 0.817 0.792 0.609\nEr 0.183 0.792 0.974\nEr 0.675 0.484 0.809\nNi 0.876 0.876 0.000\nNi 0.124 0.124 0.000\nNi 0.349 0.500 0.849\nNi 0.651 0.500 0.151\nSn 0.500 0.000 0.500\nSn 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2P.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.06), 28.4\u00b0(0.29), 37.8\u00b0(0.69), 41.1\u00b0(1.0), 54.5\u00b0(0.21), 57.5\u00b0(0.07), 62.7\u00b0(0.06), 64.4\u00b0(0.06), 70.5\u00b0(0.38), 77.1\u00b0(0.14), 80.8\u00b0(0.07), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183366", "output": "3.36 3.36 4.95\n109 109 90\nNb 0.658 0.658 0.317\nNb 0.342 0.342 0.683\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2I6.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.17), 22.5\u00b0(0.36), 23.2\u00b0(0.39), 24.5\u00b0(1.0), 25.1\u00b0(0.31), 26.1\u00b0(0.72), 27.5\u00b0(0.8), 28.3\u00b0(0.17), 29.4\u00b0(0.29), 30.0\u00b0(0.22), 30.5\u00b0(0.19), 35.0\u00b0(0.37), 35.9\u00b0(0.24), 36.3\u00b0(0.3), 36.8\u00b0(0.21), 38.1\u00b0(0.17), 43.0\u00b0(0.27), 47.2\u00b0(0.2), 48.3\u00b0(0.17), 50.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50792", "output": "7.18 8.00 14.62\n90 113 90\nBa 0.000 0.000 0.000\nBa 0.000 0.500 0.500\nCa 0.662 0.617 0.744\nCa 0.338 0.117 0.756\nCa 0.662 0.883 0.244\nCa 0.338 0.383 0.256\nI 0.922 0.556 0.252\nI 0.078 0.056 0.248\nI 0.536 0.682 0.401\nI 0.701 0.156 0.407\nI 0.299 0.844 0.593\nI 0.078 0.444 0.748\nI 0.922 0.944 0.752\nI 0.464 0.182 0.099\nI 0.536 0.818 0.901\nI 0.701 0.344 0.907\nI 0.464 0.318 0.599\nI 0.299 0.656 0.093"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSiAs.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.1), 19.0\u00b0(0.08), 27.2\u00b0(0.18), 29.8\u00b0(0.38), 31.8\u00b0(0.3), 34.2\u00b0(0.2), 37.0\u00b0(0.52), 38.3\u00b0(0.36), 40.6\u00b0(1.0), 45.9\u00b0(0.3), 50.4\u00b0(0.22), 51.1\u00b0(0.09), 54.5\u00b0(0.09), 60.8\u00b0(0.08), 62.7\u00b0(0.11), 63.1\u00b0(0.15), 70.5\u00b0(0.18), 80.6\u00b0(0.11), 82.7\u00b0(0.15), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122089", "output": "3.62 6.55 9.35\n90 90 90\nZr 0.250 0.723 0.839\nZr 0.750 0.277 0.161\nZr 0.750 0.777 0.339\nZr 0.250 0.223 0.661\nSi 0.250 0.615 0.541\nSi 0.750 0.385 0.459\nSi 0.750 0.885 0.041\nSi 0.250 0.115 0.959\nAs 0.250 0.614 0.144\nAs 0.750 0.386 0.856\nAs 0.750 0.886 0.644\nAs 0.250 0.114 0.356"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPtF6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.13), 21.9\u00b0(0.29), 24.6\u00b0(1.0), 33.5\u00b0(0.43), 36.6\u00b0(0.2), 39.0\u00b0(0.07), 41.7\u00b0(0.19), 44.6\u00b0(0.19), 50.4\u00b0(0.13), 54.8\u00b0(0.31), 57.9\u00b0(0.08), 59.0\u00b0(0.17), 63.9\u00b0(0.14), 65.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24429", "output": "5.39 5.39 5.39\n54 54 54\nNi 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nF 0.909 0.251 0.590\nF 0.251 0.590 0.909\nF 0.410 0.091 0.749\nF 0.749 0.410 0.091\nF 0.091 0.749 0.410\nF 0.590 0.909 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSn3Se4.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.1), 29.6\u00b0(1.0), 42.3\u00b0(0.84), 52.5\u00b0(0.38), 61.6\u00b0(0.12), 69.8\u00b0(0.3), 77.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107330", "output": "4.26 4.26 12.12\n89 90 90\nIn 0.000 0.750 0.375\nSn 0.000 0.750 0.875\nSn 0.500 0.250 0.624\nSn 0.500 0.250 0.125\nSe 0.000 0.750 0.125\nSe 0.000 0.750 0.625\nSe 0.500 0.250 0.875\nSe 0.500 0.250 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnCoO4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.9\u00b0(0.39), 38.6\u00b0(0.13), 44.8\u00b0(0.6), 49.0\u00b0(0.1), 59.2\u00b0(0.09), 65.3\u00b0(0.2), 68.7\u00b0(0.11), 82.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141523", "output": "4.95 5.71 5.74\n119 73 89\nLi 0.007 -0.003 0.494\nLi 0.993 0.503 0.506\nLi 0.493 0.753 0.506\nLi 0.507 0.247 0.494\nMn -0.000 0.500 0.000\nMn 0.500 0.250 -0.000\nCo 0.500 0.751 -0.000\nCo -0.000 -0.001 -0.000\nO 0.763 0.858 0.221\nO 0.263 0.113 0.221\nO 0.237 0.637 0.779\nO 0.737 0.892 0.779\nO 0.758 0.365 0.227\nO 0.258 0.612 0.227\nO 0.242 0.138 0.773\nO 0.742 0.385 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg3.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.3), 18.5\u00b0(0.28), 26.0\u00b0(0.3), 26.5\u00b0(0.23), 32.2\u00b0(1.0), 36.3\u00b0(0.19), 37.5\u00b0(0.16), 38.1\u00b0(0.17), 41.1\u00b0(0.12), 41.9\u00b0(0.07), 42.3\u00b0(0.11), 45.5\u00b0(0.11), 46.3\u00b0(0.1), 53.2\u00b0(0.12), 53.6\u00b0(0.12), 54.6\u00b0(0.11), 62.7\u00b0(0.15), 64.4\u00b0(0.14), 65.1\u00b0(0.12), 67.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91202", "output": "6.84 4.72 4.79\n90 90 133\nLa 0.250 0.750 0.250\nMg 0.748 0.748 0.250\nMg 0.251 0.251 0.750\nMg 0.751 0.251 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3B.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.09), 31.0\u00b0(0.38), 38.0\u00b0(1.0), 44.2\u00b0(0.49), 60.1\u00b0(0.07), 64.2\u00b0(0.29), 64.6\u00b0(0.13), 68.5\u00b0(0.1), 72.9\u00b0(0.16), 85.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184330", "output": "5.19 4.86 5.19\n122 75 143\nNb 0.893 0.118 0.095\nNb 0.505 0.117 0.707\nNb 0.505 0.343 0.320\nB 0.125 0.350 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSe.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 44.8\u00b0(0.68), 53.1\u00b0(0.42), 65.3\u00b0(0.12), 72.0\u00b0(0.17), 82.7\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96", "output": "4.04 4.04 4.04\n60 60 59\nZn 0.000 0.000 0.000\nSe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3AuC.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.11), 28.0\u00b0(0.16), 34.4\u00b0(1.0), 40.0\u00b0(0.54), 44.9\u00b0(0.06), 49.5\u00b0(0.07), 57.8\u00b0(0.38), 69.0\u00b0(0.37), 72.6\u00b0(0.13), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190521", "output": "4.51 4.51 4.51\n90 90 90\nC 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nZr 0.000 0.500 0.000\nZr 0.000 0.000 0.500\nZr 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAl2N3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.26), 24.7\u00b0(0.54), 30.6\u00b0(0.34), 31.0\u00b0(0.32), 34.8\u00b0(0.51), 35.3\u00b0(1.0), 35.7\u00b0(0.33), 39.2\u00b0(0.13), 39.9\u00b0(0.1), 47.3\u00b0(0.17), 50.8\u00b0(0.17), 54.1\u00b0(0.15), 54.8\u00b0(0.25), 60.3\u00b0(0.07), 62.7\u00b0(0.23), 63.6\u00b0(0.06), 65.9\u00b0(0.12), 66.6\u00b0(0.26), 67.3\u00b0(0.07), 74.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137289", "output": "5.85 5.78 5.15\n90 90 119\nY -0.000 0.692 0.465\nY 0.000 0.308 0.965\nAl 0.350 0.340 0.490\nAl 0.650 0.990 0.490\nAl 0.650 0.660 0.990\nAl 0.350 0.010 0.990\nN 0.387 0.332 0.855\nN 0.613 0.945 0.855\nN 0.613 0.668 0.355\nN 0.387 0.055 0.355\nN -0.000 0.710 0.934\nN 0.000 0.290 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd3F.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.22), 32.7\u00b0(0.17), 40.4\u00b0(1.0), 47.0\u00b0(0.47), 52.9\u00b0(0.1), 58.4\u00b0(0.07), 68.6\u00b0(0.3), 82.7\u00b0(0.35), 87.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126471", "output": "3.87 3.87 3.87\n90 90 90\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuMo.\nThe XRD pattern shows main peaks at: 42.2\u00b0(1.0), 61.2\u00b0(0.16), 77.1\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127821", "output": "3.03 3.03 3.03\n90 90 90\nCu 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeZn2In.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.1), 36.5\u00b0(1.0), 52.6\u00b0(0.16), 65.7\u00b0(0.34), 77.6\u00b0(0.09), 88.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156923", "output": "4.92 4.92 4.92\n59 59 59\nCe 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVCuO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 33.0\u00b0(0.25), 37.2\u00b0(0.27), 38.8\u00b0(0.25), 45.8\u00b0(0.36), 46.7\u00b0(0.11), 61.5\u00b0(0.24), 66.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141850", "output": "6.11 6.11 6.11\n125 125 80\nLi 0.401 0.151 0.250\nLi 0.599 0.849 0.750\nV 0.500 0.500 -0.000\nV -0.000 0.500 0.500\nCu -0.000 -0.000 0.500\nCu 0.000 0.500 -0.000\nO 0.268 0.291 0.977\nO 0.263 0.288 0.525\nO 0.263 0.738 0.975\nO 0.815 0.291 0.523\nO 0.185 0.709 0.477\nO 0.737 0.712 0.475\nO 0.737 0.262 0.025\nO 0.732 0.709 0.023"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CdTc.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 40.8\u00b0(0.38), 41.7\u00b0(0.21), 42.5\u00b0(0.77), 53.1\u00b0(0.22), 59.8\u00b0(0.12), 61.0\u00b0(0.23), 69.0\u00b0(0.14), 69.7\u00b0(0.18), 76.8\u00b0(0.13), 78.4\u00b0(0.07), 84.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70013", "output": "4.97 4.97 4.97\n139 139 58\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCd 0.500 0.500 0.000\nTc 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2N.\nThe XRD pattern shows main peaks at: 33.7\u00b0(0.2), 36.2\u00b0(0.22), 38.4\u00b0(1.0), 50.3\u00b0(0.17), 60.3\u00b0(0.19), 66.5\u00b0(0.2), 72.4\u00b0(0.19), 73.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89916", "output": "4.97 5.32 5.32\n119 89 90\nTa 0.246 0.333 0.333\nTa 0.246 0.667 0.000\nTa 0.246 0.000 0.667\nTa 0.754 0.667 0.667\nTa 0.754 0.333 1.000\nTa 0.754 0.000 0.333\nN 0.500 0.667 0.333\nN 0.500 0.333 0.667\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZnO.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.15), 36.0\u00b0(1.0), 48.1\u00b0(0.08), 55.3\u00b0(0.23), 64.3\u00b0(0.17), 67.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183289", "output": "3.32 3.32 5.03\n90 90 120\nMn 0.333 0.667 0.500\nZn -0.000 0.000 0.000\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTe4Rh2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.13), 29.8\u00b0(1.0), 41.2\u00b0(0.47), 44.1\u00b0(0.46), 54.1\u00b0(0.14), 55.9\u00b0(0.12), 61.9\u00b0(0.11), 72.2\u00b0(0.1), 73.8\u00b0(0.05), 79.0\u00b0(0.11), 81.0\u00b0(0.05), 83.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155229", "output": "6.91 6.91 7.11\n120 120 34\nMn 0.000 0.000 0.000\nTe 0.869 0.869 0.209\nTe 0.629 0.629 0.305\nTe 0.371 0.371 0.695\nTe 0.131 0.131 0.791\nRh 0.248 0.248 0.240\nRh 0.752 0.752 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfFe.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.33), 40.9\u00b0(1.0), 50.6\u00b0(0.1), 59.2\u00b0(0.17), 67.0\u00b0(0.14), 74.4\u00b0(0.36), 88.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184117", "output": "3.12 3.12 3.12\n90 90 90\nHf 0.000 0.000 0.000\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI3.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 19.3\u00b0(0.09), 22.2\u00b0(0.37), 29.3\u00b0(0.96), 33.1\u00b0(0.08), 33.7\u00b0(0.67), 35.5\u00b0(0.36), 38.6\u00b0(0.06), 40.7\u00b0(0.05), 44.7\u00b0(0.1), 45.3\u00b0(0.3), 48.0\u00b0(0.16), 57.1\u00b0(0.3), 57.6\u00b0(0.3), 60.3\u00b0(0.12), 78.1\u00b0(0.11), 78.5\u00b0(0.12), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136022", "output": "5.32 5.32 8.12\n90 90 120\nBi 0.667 0.333 0.000\nI 0.333 0.667 0.749\nI 0.000 0.000 0.000\nI 0.333 0.667 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlNO.\nThe XRD pattern shows main peaks at: 13.2\u00b0(1.0), 26.6\u00b0(0.32), 28.8\u00b0(0.56), 31.8\u00b0(0.51), 39.6\u00b0(0.45), 40.4\u00b0(0.1), 41.1\u00b0(0.24), 43.4\u00b0(0.23), 49.7\u00b0(0.21), 50.3\u00b0(0.19), 59.0\u00b0(0.13), 59.5\u00b0(0.07), 61.3\u00b0(0.09), 63.1\u00b0(0.09), 66.4\u00b0(0.09), 67.4\u00b0(0.1), 69.1\u00b0(0.13), 70.8\u00b0(0.06), 73.9\u00b0(0.14), 81.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139498", "output": "3.11 3.11 6.70\n90 90 90\nTl 0.000 0.000 0.623\nN 0.000 0.000 0.236\nO 0.000 0.000 0.058"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2ZnHg.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.1), 34.9\u00b0(1.0), 50.2\u00b0(0.18), 62.6\u00b0(0.37), 73.7\u00b0(0.11), 84.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101626", "output": "5.14 5.14 5.14\n60 60 60\nYb 0.250 0.250 0.250\nYb 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Bi2.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.11), 18.8\u00b0(0.21), 25.8\u00b0(0.28), 28.3\u00b0(0.24), 29.1\u00b0(1.0), 34.9\u00b0(0.33), 36.2\u00b0(0.61), 41.1\u00b0(0.12), 42.2\u00b0(0.39), 46.6\u00b0(0.27), 50.6\u00b0(0.13), 52.1\u00b0(0.21), 60.4\u00b0(0.12), 60.8\u00b0(0.27), 76.8\u00b0(0.07), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180389", "output": "3.51 3.51 9.77\n100 100 90\nTi 0.572 0.422 0.145\nTi 0.428 0.278 0.855\nTi 0.000 0.850 0.000\nBi 0.836 0.687 0.673\nBi 0.164 0.014 0.327"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnVBiO5.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.72), 18.1\u00b0(0.23), 18.5\u00b0(0.28), 20.2\u00b0(0.2), 25.8\u00b0(0.15), 27.4\u00b0(0.55), 28.2\u00b0(1.0), 29.5\u00b0(0.14), 29.9\u00b0(0.34), 31.4\u00b0(0.27), 31.9\u00b0(0.31), 32.6\u00b0(0.3), 33.8\u00b0(0.21), 34.4\u00b0(0.13), 37.8\u00b0(0.12), 41.4\u00b0(0.24), 42.5\u00b0(0.3), 44.9\u00b0(0.14), 53.8\u00b0(0.13), 60.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142582", "output": "5.33 6.91 6.96\n109 108 95\nMn 0.324 0.361 0.225\nMn 0.676 0.639 0.775\nV 0.655 0.182 0.885\nV 0.345 0.818 0.115\nBi 0.089 0.758 0.524\nBi 0.911 0.242 0.476\nO 0.228 0.649 0.224\nO 0.772 0.351 0.776\nO 0.430 0.086 0.295\nO 0.570 0.914 0.705\nO 0.634 0.758 0.074\nO 0.366 0.242 0.926\nO 0.727 0.500 0.444\nO 0.273 0.500 0.556\nO 0.916 0.216 0.133\nO 0.084 0.784 0.867"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2IrPt.\nThe XRD pattern shows main peaks at: 35.8\u00b0(1.0), 51.6\u00b0(0.18), 64.4\u00b0(0.39), 75.9\u00b0(0.11), 86.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40955", "output": "5.01 5.01 5.01\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nIr 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiAs3.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.35), 34.2\u00b0(0.26), 34.6\u00b0(0.34), 38.5\u00b0(1.0), 45.8\u00b0(0.12), 49.4\u00b0(0.18), 55.5\u00b0(0.12), 58.6\u00b0(0.12), 61.2\u00b0(0.13), 64.5\u00b0(0.22), 72.2\u00b0(0.14), 74.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12187", "output": "6.06 6.06 5.19\n90 90 120\nSi 0.333 0.667 0.750\nSi 0.667 0.333 0.250\nAs 0.190 0.379 0.250\nAs 0.621 0.810 0.250\nAs 0.190 0.810 0.250\nAs 0.810 0.621 0.750\nAs 0.379 0.190 0.750\nAs 0.810 0.190 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiCrO4.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.19), 21.4\u00b0(0.57), 27.3\u00b0(1.0), 33.4\u00b0(0.52), 34.9\u00b0(0.08), 38.8\u00b0(0.26), 43.6\u00b0(0.22), 52.4\u00b0(0.15), 56.0\u00b0(0.23), 59.7\u00b0(0.17), 67.0\u00b0(0.08), 73.7\u00b0(0.11), 76.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152878", "output": "5.37 5.37 9.21\n90 90 120\nRb 0.000 0.000 0.995\nRb -0.000 -0.000 0.495\nLi 0.667 0.333 0.682\nLi 0.333 0.667 0.182\nCr 0.667 0.333 0.293\nCr 0.333 0.667 0.793\nO 0.667 0.333 0.473\nO 0.333 0.667 0.973\nO 0.379 0.343 0.235\nO 0.657 0.035 0.235\nO 0.965 0.621 0.235\nO 0.621 0.657 0.735\nO 0.343 0.965 0.735\nO 0.035 0.379 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArU3.\nThe XRD pattern shows main peaks at: 9.1\u00b0(1.0), 29.1\u00b0(0.27), 33.3\u00b0(0.17), 35.9\u00b0(0.25), 37.1\u00b0(0.08), 40.5\u00b0(0.2), 43.8\u00b0(0.16), 45.9\u00b0(0.07), 46.9\u00b0(0.08), 49.8\u00b0(0.06), 55.3\u00b0(0.07), 57.8\u00b0(0.09), 74.4\u00b0(0.05), 78.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123461", "output": "2.80 9.68 3.96\n90 90 90\nAr 0.000 0.114 0.750\nU 0.500 0.454 0.250\nU 0.500 0.628 0.750\nU 0.000 0.804 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2GaAgSe4.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 43.7\u00b0(0.27), 44.5\u00b0(0.54), 51.9\u00b0(0.33), 53.3\u00b0(0.15), 63.5\u00b0(0.08), 80.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106296", "output": "7.02 7.02 7.02\n130 130 72\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nGa 0.000 0.000 0.000\nAg 0.500 0.500 -0.000\nSe 0.892 0.365 0.000\nSe 0.365 0.892 0.000\nSe 0.635 0.635 0.528\nSe 0.108 0.108 0.472"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBi5.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.08), 27.9\u00b0(1.0), 33.4\u00b0(0.07), 39.7\u00b0(0.39), 49.2\u00b0(0.21), 57.6\u00b0(0.12), 58.4\u00b0(0.06), 65.0\u00b0(0.18), 72.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123846", "output": "4.54 4.54 11.02\n90 90 120\nSc 0.000 0.000 0.250\nBi 0.667 0.333 0.104\nBi 0.667 0.333 0.576\nBi 0.333 0.667 0.396\nBi 0.333 0.667 0.924\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeMo2Br.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.08), 25.2\u00b0(0.35), 32.0\u00b0(0.06), 39.6\u00b0(1.0), 41.4\u00b0(0.09), 45.9\u00b0(0.32), 46.4\u00b0(0.14), 53.1\u00b0(0.09), 67.3\u00b0(0.2), 80.7\u00b0(0.23), 81.3\u00b0(0.12), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68034", "output": "4.81 4.81 4.81\n131 131 71\nBe 0.500 0.500 0.000\nMo 0.000 0.000 0.000\nMo 0.250 0.750 0.500\nBr 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NbCu2Pb2ClO8.\nThe XRD pattern shows main peaks at: 5.6\u00b0(0.06), 17.0\u00b0(0.06), 22.2\u00b0(0.26), 22.9\u00b0(0.16), 31.6\u00b0(0.66), 32.0\u00b0(1.0), 36.4\u00b0(0.22), 39.3\u00b0(0.2), 43.0\u00b0(0.07), 45.3\u00b0(0.35), 51.1\u00b0(0.07), 56.5\u00b0(0.43), 59.5\u00b0(0.09), 66.0\u00b0(0.11), 75.1\u00b0(0.14), 79.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143877", "output": "4.00 4.00 15.68\n90 90 89\nBa 0.496 0.496 0.349\nBa 0.496 0.496 0.651\nNb 0.998 0.998 0.500\nCu 0.995 0.995 0.222\nCu 0.995 0.995 0.778\nPb 0.495 0.495 0.118\nPb 0.495 0.495 0.882\nCl 0.994 0.994 0.000\nO 0.995 0.495 0.211\nO 0.495 0.995 0.211\nO 0.995 0.495 0.789\nO 0.495 0.995 0.789\nO 0.993 0.993 0.373\nO 0.993 0.993 0.627\nO 0.989 0.493 0.500\nO 0.493 0.989 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTc2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.37), 20.7\u00b0(0.22), 22.2\u00b0(0.26), 34.3\u00b0(0.06), 37.2\u00b0(0.43), 40.4\u00b0(0.82), 41.3\u00b0(1.0), 42.2\u00b0(0.31), 45.3\u00b0(0.43), 46.9\u00b0(0.15), 51.5\u00b0(0.22), 53.6\u00b0(0.1), 63.4\u00b0(0.13), 65.6\u00b0(0.2), 68.7\u00b0(0.27), 70.5\u00b0(0.14), 72.3\u00b0(0.24), 86.9\u00b0(0.1), 87.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151161", "output": "5.23 5.23 8.57\n90 90 120\nSc 0.667 0.333 0.063\nSc 0.333 0.667 0.563\nSc 0.333 0.667 0.937\nSc 0.667 0.333 0.437\nTc 0.000 0.000 0.000\nTc 0.000 0.000 0.500\nTc 0.655 0.828 0.250\nTc 0.172 0.828 0.250\nTc 0.172 0.345 0.250\nTc 0.345 0.172 0.750\nTc 0.828 0.172 0.750\nTc 0.828 0.655 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Zn3As2O2.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.31), 30.9\u00b0(1.0), 31.3\u00b0(0.24), 35.1\u00b0(0.42), 38.1\u00b0(0.28), 42.9\u00b0(0.53), 47.5\u00b0(0.13), 53.8\u00b0(0.43), 55.4\u00b0(0.12), 62.3\u00b0(0.17), 72.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7799", "output": "4.22 4.22 10.41\n101 101 90\nBa 0.589 0.589 0.179\nBa 0.411 0.411 0.821\nZn 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nAs 0.174 0.174 0.348\nAs 0.826 0.826 0.652\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Ag2GeS4.\nThe XRD pattern shows main peaks at: 15.8\u00b0(1.0), 26.2\u00b0(0.41), 26.9\u00b0(0.31), 27.6\u00b0(0.19), 31.2\u00b0(0.79), 32.5\u00b0(0.96), 33.5\u00b0(0.37), 33.8\u00b0(0.24), 38.7\u00b0(0.18), 40.2\u00b0(0.27), 42.7\u00b0(0.28), 50.3\u00b0(0.3), 55.5\u00b0(0.11), 58.0\u00b0(0.07), 65.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164307", "output": "6.36 7.35 11.06\n82 73 64\nK 0.812 0.750 0.877\nK 0.438 0.750 0.623\nK 0.562 0.250 0.377\nK 0.188 0.250 0.123\nAg 0.949 0.250 0.603\nAg 0.199 0.750 0.103\nAg 0.051 0.750 0.397\nAg 0.801 0.250 0.897\nGe 0.625 0.750 0.250\nGe 0.375 0.250 0.750\nS 0.227 0.040 0.872\nS 0.139 0.460 0.628\nS 0.599 0.540 0.128\nS 0.734 0.040 0.628\nS 0.861 0.540 0.372\nS 0.401 0.460 0.872\nS 0.266 0.960 0.372\nS 0.773 0.960 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2TlIr.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.6), 30.4\u00b0(0.97), 42.4\u00b0(1.0), 43.5\u00b0(0.43), 53.0\u00b0(0.46), 59.8\u00b0(0.09), 63.1\u00b0(0.14), 68.6\u00b0(0.2), 70.9\u00b0(0.2), 71.7\u00b0(0.18), 76.8\u00b0(0.18), 79.0\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70841", "output": "4.16 4.16 3.09\n90 90 90\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nTl 0.000 0.000 0.500\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCuP2Se6.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.34), 26.9\u00b0(0.39), 28.9\u00b0(0.18), 29.9\u00b0(0.46), 33.7\u00b0(1.0), 46.7\u00b0(0.31), 50.5\u00b0(0.48), 54.5\u00b0(0.12), 55.4\u00b0(0.11), 58.0\u00b0(0.1), 62.2\u00b0(0.16), 70.9\u00b0(0.07), 78.2\u00b0(0.07), 83.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101209", "output": "6.27 6.27 6.94\n81 81 120\nCr 0.332 0.668 -0.000\nCu 0.676 0.324 -0.000\nP 0.053 0.054 0.832\nP 0.946 0.947 0.168\nSe 0.097 0.438 0.753\nSe 0.418 0.064 0.751\nSe 0.936 0.582 0.249\nSe 0.562 0.903 0.247\nSe 0.721 0.740 0.754\nSe 0.260 0.279 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBr2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.39), 21.8\u00b0(1.0), 25.4\u00b0(0.17), 30.0\u00b0(0.37), 30.4\u00b0(0.36), 37.4\u00b0(0.41), 37.7\u00b0(0.41), 39.1\u00b0(0.08), 39.9\u00b0(0.09), 40.4\u00b0(0.09), 44.5\u00b0(0.15), 45.3\u00b0(0.11), 45.9\u00b0(0.13), 46.4\u00b0(0.13), 47.0\u00b0(0.13), 52.4\u00b0(0.18), 54.8\u00b0(0.14), 58.0\u00b0(0.11), 66.7\u00b0(0.1), 77.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138504", "output": "3.87 4.07 7.15\n90 75 90\nCd 0.467 0.000 0.133\nBr 0.100 0.000 -0.137\nBr -0.166 0.000 0.403"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiCl2O.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.73), 26.3\u00b0(0.91), 27.1\u00b0(0.14), 35.6\u00b0(1.0), 39.9\u00b0(0.32), 48.7\u00b0(0.14), 49.3\u00b0(0.42), 51.4\u00b0(0.17), 53.3\u00b0(0.15), 54.2\u00b0(0.05), 60.4\u00b0(0.16), 64.1\u00b0(0.4), 73.8\u00b0(0.08), 75.3\u00b0(0.07), 77.2\u00b0(0.09), 88.0\u00b0(0.09), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186208", "output": "6.10 6.10 6.10\n147 146 47\nNi 0.000 0.000 0.000\nCl 0.146 0.646 0.500\nCl 0.854 0.354 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Ga3.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.67), 15.6\u00b0(0.77), 24.5\u00b0(0.1), 29.0\u00b0(0.59), 32.1\u00b0(1.0), 33.1\u00b0(0.07), 37.0\u00b0(0.09), 37.6\u00b0(0.66), 43.4\u00b0(0.42), 44.6\u00b0(0.27), 48.7\u00b0(0.31), 50.1\u00b0(0.15), 60.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86679", "output": "6.16 6.16 8.48\n111 111 90\nK 0.390 0.390 0.781\nK 0.250 0.750 0.500\nK 0.610 0.610 0.219\nK 0.750 0.250 0.500\nGa 0.000 0.295 -0.000\nGa 0.143 0.143 0.286\nGa 0.295 0.000 -0.000\nGa -0.000 0.705 0.000\nGa 0.857 0.857 0.714\nGa 0.705 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSb2O4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.26), 17.8\u00b0(0.22), 27.9\u00b0(0.29), 28.9\u00b0(1.0), 32.0\u00b0(0.28), 36.1\u00b0(0.28), 37.1\u00b0(0.5), 39.7\u00b0(0.32), 43.1\u00b0(0.09), 43.8\u00b0(0.19), 49.1\u00b0(0.08), 49.8\u00b0(0.22), 51.9\u00b0(0.09), 55.2\u00b0(0.41), 63.4\u00b0(0.23), 65.2\u00b0(0.08), 67.0\u00b0(0.05), 81.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9917", "output": "3.33 5.83 11.15\n90 90 106\nCa 0.383 0.767 0.750\nCa 0.617 0.233 0.250\nSb 0.868 0.736 0.078\nSb 0.132 0.264 0.922\nSb 0.868 0.736 0.422\nSb 0.132 0.264 0.578\nO 0.229 0.458 0.377\nO 0.771 0.542 0.623\nO 0.771 0.542 0.877\nO 0.229 0.458 0.123\nO 0.965 0.931 0.250\nO 0.035 0.069 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlIn3.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.07), 29.9\u00b0(0.25), 32.3\u00b0(0.29), 34.1\u00b0(1.0), 44.6\u00b0(0.16), 53.0\u00b0(0.21), 58.7\u00b0(0.23), 63.5\u00b0(0.21), 64.5\u00b0(0.17), 83.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101039", "output": "6.91 6.91 5.55\n90 90 120\nTl 0.333 0.667 0.750\nTl 0.667 0.333 0.250\nIn 0.164 0.328 0.250\nIn 0.672 0.836 0.250\nIn 0.164 0.836 0.250\nIn 0.836 0.672 0.750\nIn 0.328 0.164 0.750\nIn 0.836 0.164 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu5F12.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.21), 19.1\u00b0(0.19), 21.3\u00b0(0.18), 26.9\u00b0(0.96), 27.2\u00b0(1.0), 34.8\u00b0(0.98), 38.7\u00b0(0.12), 39.9\u00b0(0.32), 43.6\u00b0(0.12), 52.8\u00b0(0.63), 53.2\u00b0(0.55), 55.5\u00b0(0.17), 56.2\u00b0(0.17), 62.9\u00b0(0.08), 63.3\u00b0(0.09), 67.5\u00b0(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52224", "output": "4.66 4.66 9.29\n90 90 89\nLi 0.000 0.000 0.000\nCu 0.000 0.000 0.327\nCu 0.000 0.000 0.673\nCu 0.500 0.500 0.162\nCu 0.500 0.500 0.500\nCu 0.500 0.500 0.838\nF 0.799 0.201 0.170\nF 0.695 0.695 0.667\nF 0.695 0.695 0.333\nF 0.695 0.695 0.000\nF 0.305 0.305 0.000\nF 0.201 0.799 0.830\nF 0.305 0.305 0.333\nF 0.799 0.201 0.830\nF 0.201 0.799 0.170\nF 0.194 0.806 0.500\nF 0.305 0.305 0.667\nF 0.806 0.194 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSbRh.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.27), 28.7\u00b0(0.15), 41.0\u00b0(1.0), 59.3\u00b0(0.15), 74.6\u00b0(0.31), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18864", "output": "4.40 4.40 4.40\n60 60 60\nNb 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.95), 28.4\u00b0(0.7), 29.3\u00b0(0.25), 31.8\u00b0(1.0), 33.6\u00b0(0.26), 37.3\u00b0(0.76), 39.8\u00b0(0.52), 40.7\u00b0(0.24), 41.8\u00b0(0.56), 42.7\u00b0(0.72), 44.8\u00b0(0.84), 46.3\u00b0(0.77), 47.4\u00b0(0.54), 50.2\u00b0(0.41), 52.6\u00b0(0.24), 53.0\u00b0(0.28), 53.8\u00b0(0.3), 58.7\u00b0(0.45), 60.8\u00b0(0.28), 63.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134758", "output": "3.07 3.19 4.62\n99 96 90\nNa 0.010 0.210 0.693\nH 0.499 0.925 0.118\nF 0.448 0.114 0.323\nF 0.542 0.740 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPr2Al.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.18), 32.7\u00b0(1.0), 38.5\u00b0(0.1), 46.9\u00b0(0.18), 58.4\u00b0(0.36), 68.5\u00b0(0.11), 78.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157218", "output": "5.48 5.48 5.48\n60 60 60\nYb 0.750 0.750 0.750\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrC.\nThe XRD pattern shows main peaks at: 33.5\u00b0(1.0), 38.8\u00b0(0.47), 56.1\u00b0(0.4), 66.9\u00b0(0.45), 70.3\u00b0(0.12), 83.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35978", "output": "3.28 3.28 3.28\n60 60 60\nIr 0.000 0.000 0.000\nC 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2RuRh.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.07), 39.2\u00b0(1.0), 56.7\u00b0(0.13), 71.1\u00b0(0.31), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190948", "output": "3.25 4.59 4.59\n90 90 90\nRh 0.500 0.500 0.500\nHf 0.000 0.000 0.500\nHf 0.000 0.500 -0.000\nRu 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2TiTc3.\nThe XRD pattern shows main peaks at: 9.2\u00b0(0.13), 29.3\u00b0(0.05), 33.6\u00b0(0.07), 39.7\u00b0(1.0), 57.4\u00b0(0.11), 72.1\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191859", "output": "3.21 3.21 9.61\n90 90 90\nHf 0.500 0.500 0.829\nHf 0.500 0.500 0.171\nTi 0.500 0.500 0.500\nTc 0.000 0.000 0.000\nTc 0.000 -0.000 0.657\nTc -0.000 0.000 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2BiSbO6.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.16), 22.2\u00b0(0.16), 23.1\u00b0(0.15), 27.1\u00b0(0.06), 31.3\u00b0(0.8), 31.9\u00b0(1.0), 32.5\u00b0(0.36), 39.0\u00b0(0.07), 44.3\u00b0(0.18), 45.3\u00b0(0.15), 47.2\u00b0(0.14), 55.7\u00b0(0.18), 56.1\u00b0(0.28), 56.8\u00b0(0.17), 57.4\u00b0(0.16), 58.0\u00b0(0.18), 65.3\u00b0(0.1), 66.7\u00b0(0.1), 74.9\u00b0(0.06), 77.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19358", "output": "5.51 8.17 5.60\n90 92 90\nZn 0.522 0.750 0.506\nZn 0.478 0.250 0.494\nZn 0.011 0.750 0.967\nZn 0.989 0.250 0.033\nBi -0.000 0.500 0.500\nBi -0.000 0.000 0.500\nSb 0.500 0.500 0.000\nSb 0.500 0.000 0.000\nO 0.362 0.573 0.308\nO 0.863 0.750 0.633\nO 0.638 0.073 0.692\nO 0.615 0.250 0.138\nO 0.820 0.926 0.126\nO 0.180 0.074 0.874\nO 0.820 0.574 0.126\nO 0.362 0.927 0.308\nO 0.385 0.750 0.862\nO 0.638 0.427 0.692\nO 0.180 0.426 0.874\nO 0.137 0.250 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcGePO.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.08), 22.6\u00b0(0.46), 27.7\u00b0(0.16), 30.0\u00b0(1.0), 34.2\u00b0(0.1), 36.1\u00b0(0.13), 39.6\u00b0(0.33), 46.1\u00b0(0.15), 50.5\u00b0(0.34), 53.3\u00b0(0.12), 54.7\u00b0(0.21), 57.3\u00b0(0.13), 62.4\u00b0(0.11), 66.0\u00b0(0.16), 68.4\u00b0(0.06), 76.5\u00b0(0.09), 79.9\u00b0(0.08), 83.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159709", "output": "4.55 4.55 7.87\n90 90 90\nAc 0.000 0.000 0.141\nAc 0.500 0.500 0.859\nGe 0.500 0.000 0.500\nGe 0.000 0.500 0.500\nP 0.500 0.500 0.359\nP 0.000 0.000 0.641\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGaPb.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.06), 25.1\u00b0(0.58), 35.8\u00b0(1.0), 44.2\u00b0(0.17), 51.5\u00b0(0.17), 58.2\u00b0(0.23), 64.3\u00b0(0.33), 75.9\u00b0(0.12), 81.4\u00b0(0.12), 86.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160990", "output": "5.02 5.02 5.02\n60 60 60\nTl 0.750 0.750 0.750\nGa 0.000 0.000 0.000\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdHO2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.94), 26.7\u00b0(1.0), 34.0\u00b0(0.54), 38.1\u00b0(0.67), 41.9\u00b0(0.22), 43.7\u00b0(0.52), 50.4\u00b0(0.39), 55.0\u00b0(0.21), 57.9\u00b0(0.3), 59.4\u00b0(0.18), 62.1\u00b0(0.16), 66.2\u00b0(0.18), 71.5\u00b0(0.24), 77.8\u00b0(0.28), 81.5\u00b0(0.06), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183752", "output": "3.34 3.34 4.31\n90 90 90\nCd 0.500 0.500 0.532\nH -0.000 -0.000 0.834\nO -0.000 0.000 0.605\nO 0.500 0.500 0.039"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UNiSn.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.21), 27.9\u00b0(0.56), 39.9\u00b0(1.0), 47.2\u00b0(0.06), 49.4\u00b0(0.17), 57.7\u00b0(0.16), 65.3\u00b0(0.23), 72.5\u00b0(0.37), 86.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8494", "output": "4.52 4.52 4.52\n60 60 60\nU 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Zn.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.18), 19.2\u00b0(0.38), 29.5\u00b0(0.09), 32.2\u00b0(0.07), 33.0\u00b0(0.21), 34.3\u00b0(0.2), 36.5\u00b0(0.29), 37.8\u00b0(1.0), 39.0\u00b0(0.33), 39.5\u00b0(0.1), 45.9\u00b0(0.08), 50.0\u00b0(0.13), 51.0\u00b0(0.12), 53.3\u00b0(0.06), 58.0\u00b0(0.09), 60.6\u00b0(0.12), 70.5\u00b0(0.08), 72.1\u00b0(0.09), 72.9\u00b0(0.12), 75.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90566", "output": "3.18 9.84 5.23\n90 90 90\nMg 0.000 0.000 0.370\nMg 0.000 0.768 0.980\nMg 0.500 0.732 0.480\nMg 0.500 0.500 0.870\nMg 0.500 0.268 0.480\nMg 0.000 0.232 0.980\nZn 0.500 0.000 0.836\nZn 0.000 0.500 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMo3.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.15), 25.3\u00b0(0.16), 26.2\u00b0(0.09), 30.3\u00b0(0.26), 36.7\u00b0(1.0), 40.5\u00b0(0.19), 41.2\u00b0(0.22), 50.9\u00b0(0.17), 52.0\u00b0(0.12), 53.9\u00b0(0.13), 59.1\u00b0(0.12), 60.4\u00b0(0.15), 70.0\u00b0(0.12), 72.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38908", "output": "6.80 6.80 4.39\n90 90 120\nPr 0.333 0.667 0.750\nPr 0.667 0.333 0.250\nMo 0.739 0.870 0.250\nMo 0.130 0.870 0.250\nMo 0.130 0.261 0.250\nMo 0.261 0.130 0.750\nMo 0.870 0.130 0.750\nMo 0.870 0.739 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNdAu2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.15), 25.3\u00b0(0.25), 36.1\u00b0(1.0), 44.6\u00b0(0.08), 51.9\u00b0(0.17), 64.9\u00b0(0.36), 76.5\u00b0(0.11), 87.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106961", "output": "4.98 4.98 4.98\n60 60 60\nLi 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nAu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYF2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 30.6\u00b0(0.19), 34.3\u00b0(0.72), 35.5\u00b0(0.27), 39.8\u00b0(0.87), 42.9\u00b0(0.54), 46.7\u00b0(0.17), 50.2\u00b0(0.09), 54.4\u00b0(0.28), 60.7\u00b0(0.27), 63.0\u00b0(0.14), 63.7\u00b0(0.14), 69.5\u00b0(0.12), 71.6\u00b0(0.05), 75.1\u00b0(0.13), 77.2\u00b0(0.05), 79.9\u00b0(0.28), 85.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186410", "output": "6.10 6.10 6.10\n28 28 28\nLi 0.500 0.500 0.500\nY 0.000 0.000 0.000\nF 0.227 0.227 0.227\nF 0.773 0.773 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2NiS4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.13), 23.3\u00b0(0.06), 24.0\u00b0(0.78), 27.6\u00b0(1.0), 28.2\u00b0(0.58), 28.5\u00b0(0.7), 33.7\u00b0(0.3), 34.6\u00b0(0.15), 42.1\u00b0(0.12), 44.0\u00b0(0.36), 44.6\u00b0(0.32), 45.3\u00b0(0.31), 47.5\u00b0(0.22), 49.1\u00b0(0.96), 70.9\u00b0(0.13), 73.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53401", "output": "7.43 7.43 7.65\n59 59 59\nIn 0.138 0.138 0.112\nIn 0.500 0.500 -0.000\nIn 0.500 0.500 0.500\nIn 0.862 0.862 0.888\nNi 0.000 0.500 0.500\nNi 0.500 -0.000 0.500\nS 0.250 0.250 0.295\nS 0.250 0.250 0.704\nS 0.237 0.720 0.272\nS 0.720 0.237 0.272\nS 0.280 0.763 0.728\nS 0.763 0.280 0.728\nS 0.750 0.750 0.296\nS 0.750 0.750 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAl2Cu.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.22), 20.8\u00b0(0.37), 30.9\u00b0(0.35), 32.7\u00b0(0.76), 33.8\u00b0(0.27), 38.2\u00b0(0.16), 39.1\u00b0(1.0), 42.3\u00b0(0.08), 53.7\u00b0(0.13), 58.4\u00b0(0.14), 62.7\u00b0(0.24), 64.3\u00b0(0.07), 68.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38822", "output": "5.47 5.47 9.11\n89 107 59\nYb 0.000 0.000 0.000\nYb 0.290 0.855 0.435\nYb 0.710 0.145 0.565\nAl 0.658 0.420 0.238\nAl 0.658 0.922 0.238\nAl 0.160 0.420 0.238\nAl 0.840 0.580 0.762\nAl 0.342 0.078 0.762\nAl 0.342 0.580 0.762\nCu 0.670 0.665 0.005\nCu 0.000 0.500 0.500\nCu 0.330 0.335 0.995"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSi2Os2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.83), 30.0\u00b0(0.32), 35.3\u00b0(1.0), 36.9\u00b0(0.17), 42.9\u00b0(0.38), 47.0\u00b0(0.29), 48.2\u00b0(0.33), 57.8\u00b0(0.17), 62.3\u00b0(0.13), 65.5\u00b0(0.27), 70.6\u00b0(0.06), 73.7\u00b0(0.28), 74.6\u00b0(0.08), 82.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155652", "output": "5.71 5.71 5.71\n136 136 62\nCa 0.000 0.000 0.000\nSi 0.369 0.369 -0.000\nSi 0.631 0.631 0.000\nOs 0.750 0.250 0.500\nOs 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3F.\nThe XRD pattern shows main peaks at: 29.0\u00b0(1.0), 33.6\u00b0(0.74), 48.2\u00b0(0.3), 57.3\u00b0(0.38), 60.0\u00b0(0.13), 70.7\u00b0(0.09), 78.0\u00b0(0.11), 80.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131998", "output": "3.78 3.78 9.19\n90 90 120\nLa 0.000 0.000 0.500\nLa 0.667 0.333 0.829\nLa 0.333 0.667 0.171\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2BeRu.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.83), 25.6\u00b0(0.11), 28.6\u00b0(0.4), 31.4\u00b0(0.74), 38.8\u00b0(1.0), 40.8\u00b0(0.6), 43.0\u00b0(0.15), 48.9\u00b0(0.42), 57.6\u00b0(0.28), 59.1\u00b0(0.19), 60.8\u00b0(0.06), 67.0\u00b0(0.07), 68.5\u00b0(0.15), 73.0\u00b0(0.37), 74.7\u00b0(0.1), 80.2\u00b0(0.16), 81.8\u00b0(0.07), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68274", "output": "3.12 3.12 6.95\n90 90 90\nSc 0.000 0.000 0.942\nSc 0.500 0.500 0.317\nBe 0.000 0.000 0.559\nRu 0.500 0.500 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBIr.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.34), 21.5\u00b0(0.1), 27.0\u00b0(1.0), 28.1\u00b0(0.19), 34.4\u00b0(0.16), 38.9\u00b0(0.4), 39.3\u00b0(0.82), 42.8\u00b0(0.21), 44.6\u00b0(0.1), 49.0\u00b0(0.31), 51.6\u00b0(0.11), 52.0\u00b0(0.2), 56.5\u00b0(0.29), 59.8\u00b0(0.12), 63.9\u00b0(0.1), 66.8\u00b0(0.09), 71.2\u00b0(0.15), 73.9\u00b0(0.12), 77.7\u00b0(0.11), 84.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86199", "output": "5.30 5.30 9.51\n90 90 120\nMg -0.000 0.500 0.667\nMg 0.000 0.000 0.833\nMg 0.000 0.000 0.500\nMg 0.000 0.000 0.167\nMg 0.500 0.500 0.333\nMg 0.500 0.000 0.000\nB 0.398 0.795 0.500\nB 0.398 0.602 0.833\nB 0.795 0.398 0.167\nB 0.602 0.398 0.833\nB 0.602 0.205 0.500\nB 0.205 0.602 0.167\nIr 0.500 0.500 0.046\nIr 0.500 0.000 0.712\nIr 0.500 0.500 0.621\nIr 0.500 0.000 0.288\nIr -0.000 0.500 0.379\nIr -0.000 0.500 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiTaBr6.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.6), 16.8\u00b0(0.74), 28.0\u00b0(0.33), 29.3\u00b0(0.58), 33.9\u00b0(1.0), 38.1\u00b0(0.4), 48.8\u00b0(0.72), 51.9\u00b0(0.09), 57.9\u00b0(0.19), 60.7\u00b0(0.24), 71.4\u00b0(0.11), 81.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102372", "output": "7.47 7.47 7.47\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nBr 0.748 0.748 0.252\nBr 0.748 0.252 0.252\nBr 0.252 0.252 0.748\nBr 0.748 0.252 0.748\nBr 0.252 0.748 0.252\nBr 0.252 0.748 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZnGe3.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.09), 26.7\u00b0(0.11), 32.4\u00b0(1.0), 33.2\u00b0(0.69), 38.1\u00b0(0.93), 45.7\u00b0(0.32), 50.1\u00b0(0.18), 51.4\u00b0(0.4), 55.0\u00b0(0.31), 63.0\u00b0(0.17), 64.6\u00b0(0.17), 65.3\u00b0(0.25), 65.7\u00b0(0.09), 74.2\u00b0(0.14), 77.4\u00b0(0.06), 78.6\u00b0(0.11), 81.5\u00b0(0.1), 88.4\u00b0(0.14), 89.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179437", "output": "5.96 5.96 5.96\n133 133 68\nSr 0.007 0.007 -0.000\nZn 0.640 0.640 -0.000\nGe 0.385 0.385 0.000\nGe 0.758 0.258 0.500\nGe 0.258 0.758 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMn2N2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.08), 27.4\u00b0(0.26), 30.5\u00b0(1.0), 38.4\u00b0(0.22), 39.1\u00b0(0.32), 40.1\u00b0(0.19), 49.2\u00b0(0.08), 56.5\u00b0(0.19), 57.2\u00b0(0.23), 61.9\u00b0(0.15), 65.6\u00b0(0.17), 70.4\u00b0(0.06), 71.5\u00b0(0.11), 88.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8289", "output": "3.26 3.26 6.75\n90 90 90\nCa 0.000 0.000 0.250\nMn 0.500 0.500 0.897\nMn 0.500 0.500 0.603\nN 0.500 0.000 0.494\nN 0.000 0.500 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSeF.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.27), 23.2\u00b0(0.36), 28.0\u00b0(0.48), 31.4\u00b0(0.87), 33.3\u00b0(1.0), 37.1\u00b0(0.1), 38.5\u00b0(0.43), 39.4\u00b0(0.18), 42.5\u00b0(0.31), 46.4\u00b0(0.76), 50.1\u00b0(0.18), 50.5\u00b0(0.4), 60.4\u00b0(0.31), 63.3\u00b0(0.1), 64.9\u00b0(0.1), 69.6\u00b0(0.14), 73.9\u00b0(0.13), 75.5\u00b0(0.17), 78.1\u00b0(0.15), 78.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34555", "output": "5.70 5.75 7.67\n90 90 90\nY 0.250 0.872 0.821\nY 0.750 0.372 0.679\nY 0.750 0.128 0.179\nY 0.250 0.628 0.321\nSe 0.750 0.620 0.327\nSe 0.250 0.120 0.173\nSe 0.750 0.880 0.827\nSe 0.250 0.380 0.673\nF 0.250 0.871 0.538\nF 0.250 0.629 0.038\nF 0.750 0.129 0.462\nF 0.750 0.371 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlNi4.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.33), 26.3\u00b0(0.38), 37.6\u00b0(0.36), 44.4\u00b0(1.0), 46.5\u00b0(0.32), 59.5\u00b0(0.09), 61.2\u00b0(0.14), 67.8\u00b0(0.12), 72.6\u00b0(0.3), 80.2\u00b0(0.18), 84.7\u00b0(0.06), 86.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74288", "output": "4.79 4.79 4.79\n60 60 60\nBe 0.000 0.000 0.000\nTl 0.250 0.250 0.250\nNi 0.122 0.626 0.626\nNi 0.626 0.626 0.626\nNi 0.626 0.122 0.626\nNi 0.626 0.626 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeH2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.86), 28.0\u00b0(1.0), 35.3\u00b0(0.27), 37.4\u00b0(0.22), 43.4\u00b0(0.6), 46.5\u00b0(0.12), 47.0\u00b0(0.11), 47.9\u00b0(0.22), 51.2\u00b0(0.18), 52.0\u00b0(0.09), 52.4\u00b0(0.09), 57.9\u00b0(0.13), 62.7\u00b0(0.09), 64.8\u00b0(0.09), 65.5\u00b0(0.09), 66.2\u00b0(0.09), 68.2\u00b0(0.08), 72.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113632", "output": "2.61 3.49 4.38\n66 77 90\nGe 0.103 0.896 0.049\nH 0.951 0.695 0.452\nH 0.139 0.437 -0.033"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnRh.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.25), 28.1\u00b0(0.2), 40.1\u00b0(1.0), 47.5\u00b0(0.12), 49.7\u00b0(0.06), 58.1\u00b0(0.17), 65.7\u00b0(0.07), 72.9\u00b0(0.34), 86.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183763", "output": "4.49 4.49 4.49\n60 60 60\nCd 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nRh -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AlAgF6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.09), 29.7\u00b0(1.0), 36.5\u00b0(0.1), 42.4\u00b0(0.4), 52.6\u00b0(0.37), 61.6\u00b0(0.24), 69.8\u00b0(0.21), 77.6\u00b0(0.07), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104819", "output": "6.02 6.02 6.02\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nAl 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.215 0.215 0.785\nF 0.215 0.785 0.785\nF 0.785 0.785 0.215\nF 0.215 0.785 0.215\nF 0.785 0.215 0.785\nF 0.785 0.215 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGaF.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.68), 30.0\u00b0(0.41), 37.2\u00b0(0.67), 37.7\u00b0(1.0), 43.8\u00b0(0.1), 48.9\u00b0(0.59), 54.0\u00b0(0.2), 59.2\u00b0(0.09), 62.4\u00b0(0.07), 67.8\u00b0(0.22), 68.1\u00b0(0.17), 75.3\u00b0(0.23), 76.2\u00b0(0.17), 80.6\u00b0(0.1), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179951", "output": "4.77 4.77 2.98\n90 90 119\nIn 0.667 0.333 0.500\nGa 0.333 0.667 0.500\nF -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZrO3.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 35.4\u00b0(0.05), 41.2\u00b0(0.29), 51.0\u00b0(0.36), 59.5\u00b0(0.19), 67.6\u00b0(0.14), 74.9\u00b0(0.09), 82.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54442", "output": "4.38 4.38 4.41\n90 90 90\nSr 0.000 0.000 0.000\nZr 0.500 0.500 0.500\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLaMnCrO6.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.32), 33.1\u00b0(1.0), 39.0\u00b0(0.2), 40.8\u00b0(0.1), 47.5\u00b0(0.32), 59.1\u00b0(0.33), 69.5\u00b0(0.13), 79.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145535", "output": "5.41 5.43 7.65\n90 90 90\nCa 0.492 0.458 0.750\nCa 0.992 0.042 0.250\nLa 0.005 0.972 0.750\nLa 0.505 0.528 0.250\nMn 0.500 -0.000 0.001\nMn 0.000 0.500 0.501\nCr 0.500 0.998 0.499\nCr 0.000 0.502 0.999\nO 0.787 0.792 0.040\nO 0.287 0.708 0.540\nO 0.793 0.787 0.460\nO 0.293 0.713 0.960\nO 0.715 0.280 0.035\nO 0.564 0.016 0.753\nO 0.720 0.285 0.466\nO 0.220 0.215 0.966\nO 0.422 0.990 0.247\nO 0.064 0.484 0.253\nO 0.215 0.220 0.535\nO 0.922 0.510 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuIrBr.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.39), 29.5\u00b0(0.49), 42.3\u00b0(1.0), 50.0\u00b0(0.2), 52.4\u00b0(0.14), 61.3\u00b0(0.18), 67.5\u00b0(0.08), 69.5\u00b0(0.19), 77.3\u00b0(0.34), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51198", "output": "4.28 4.28 4.28\n60 60 60\nCu 0.250 0.250 0.250\nIr 0.000 0.000 0.000\nBr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg6B.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.54), 16.8\u00b0(0.89), 19.2\u00b0(0.22), 23.2\u00b0(0.23), 24.9\u00b0(0.4), 25.6\u00b0(0.98), 31.6\u00b0(0.8), 32.5\u00b0(1.0), 33.9\u00b0(0.52), 36.3\u00b0(0.36), 38.9\u00b0(0.4), 39.2\u00b0(0.85), 41.4\u00b0(0.18), 42.6\u00b0(0.19), 51.1\u00b0(0.17), 52.5\u00b0(0.3), 54.3\u00b0(0.21), 55.1\u00b0(0.19), 55.8\u00b0(0.17), 74.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91832", "output": "7.43 5.74 4.63\n90 90 112\nLa 0.104 0.302 0.250\nMg 0.607 0.306 0.250\nMg 0.607 0.801 0.250\nMg 0.338 0.157 0.750\nMg 0.338 0.681 0.750\nMg 0.779 0.139 0.750\nMg 0.926 0.713 0.750\nB 0.301 0.900 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSc2Be.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.66), 26.6\u00b0(0.08), 30.3\u00b0(1.0), 38.4\u00b0(0.95), 38.8\u00b0(0.54), 40.3\u00b0(0.16), 41.2\u00b0(0.14), 47.7\u00b0(0.06), 56.1\u00b0(0.17), 57.2\u00b0(0.22), 62.2\u00b0(0.08), 65.1\u00b0(0.19), 69.1\u00b0(0.07), 70.0\u00b0(0.28), 71.3\u00b0(0.11), 76.8\u00b0(0.09), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71023", "output": "3.28 3.28 6.71\n90 90 90\nLi 0.500 0.500 0.702\nSc 0.000 0.000 0.981\nSc 0.500 0.500 0.297\nBe 0.000 0.000 0.520"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2P2S7.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.66), 17.1\u00b0(0.39), 19.4\u00b0(1.0), 21.5\u00b0(0.73), 22.3\u00b0(0.68), 24.6\u00b0(0.34), 29.1\u00b0(0.99), 29.8\u00b0(0.82), 30.3\u00b0(0.17), 32.7\u00b0(0.17), 34.7\u00b0(0.46), 35.8\u00b0(0.17), 36.3\u00b0(0.18), 37.9\u00b0(0.26), 39.4\u00b0(0.44), 40.4\u00b0(0.45), 47.9\u00b0(0.18), 49.1\u00b0(0.3), 50.6\u00b0(0.17), 50.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12728", "output": "5.90 6.26 8.18\n101 90 118\nHg 0.790 0.576 0.799\nHg 0.214 0.424 0.201\nP 0.910 0.825 0.294\nP 0.084 0.175 0.706\nS 0.212 0.947 0.762\nS 0.264 0.053 0.238\nS 0.887 0.516 0.356\nS 0.370 0.484 0.644\nS 0.779 0.000 0.500\nS 0.627 0.751 0.108\nS 0.876 0.249 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Br2.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.1), 15.9\u00b0(0.6), 19.4\u00b0(0.42), 24.0\u00b0(0.44), 27.6\u00b0(1.0), 31.0\u00b0(0.24), 32.0\u00b0(0.44), 36.9\u00b0(0.55), 39.4\u00b0(0.35), 42.8\u00b0(0.26), 44.3\u00b0(0.1), 46.7\u00b0(0.27), 49.7\u00b0(0.18), 51.0\u00b0(0.12), 57.0\u00b0(0.11), 57.8\u00b0(0.11), 62.7\u00b0(0.11), 64.5\u00b0(0.14), 66.9\u00b0(0.09), 69.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184224", "output": "4.57 4.57 11.14\n90 90 90\nK 0.500 0.500 0.207\nK -0.000 -0.000 0.500\nK 0.500 0.500 0.793\nBr -0.000 -0.000 0.801\nBr 0.000 0.000 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2ZnCd.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.06), 23.8\u00b0(0.16), 34.0\u00b0(1.0), 41.9\u00b0(0.05), 48.8\u00b0(0.18), 60.8\u00b0(0.35), 71.5\u00b0(0.11), 81.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110403", "output": "5.28 5.28 5.28\n60 60 60\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCdO4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.24), 25.0\u00b0(0.55), 25.6\u00b0(0.45), 31.0\u00b0(1.0), 36.1\u00b0(0.28), 48.0\u00b0(0.4), 48.7\u00b0(0.35), 51.7\u00b0(0.1), 52.7\u00b0(0.09), 58.3\u00b0(0.17), 59.2\u00b0(0.09), 61.8\u00b0(0.21), 64.7\u00b0(0.11), 72.9\u00b0(0.09), 74.6\u00b0(0.08), 76.9\u00b0(0.06), 81.6\u00b0(0.07), 82.4\u00b0(0.08), 84.4\u00b0(0.13), 85.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148907", "output": "4.97 4.97 3.54\n90 90 91\nU 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nO 0.284 0.284 0.000\nO 0.716 0.716 0.000\nO 0.179 0.821 0.500\nO 0.821 0.179 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Hf.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 36.2\u00b0(0.39), 52.2\u00b0(0.3), 62.1\u00b0(0.28), 65.2\u00b0(0.13), 85.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106968", "output": "6.06 6.06 6.06\n131 131 70\nNd 0.750 0.250 0.500\nNd 0.250 0.750 0.500\nNd 0.500 0.500 -0.000\nHf 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLa2Au.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.34), 33.5\u00b0(1.0), 39.5\u00b0(0.2), 48.2\u00b0(0.17), 52.8\u00b0(0.1), 60.0\u00b0(0.35), 64.0\u00b0(0.07), 70.5\u00b0(0.12), 74.2\u00b0(0.07), 80.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157119", "output": "5.35 5.35 5.35\n60 60 60\nLi 0.750 0.750 0.750\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSi.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.89), 45.4\u00b0(1.0), 46.0\u00b0(0.64), 53.7\u00b0(0.11), 66.7\u00b0(0.29), 73.4\u00b0(0.07), 84.8\u00b0(0.29), 85.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179389", "output": "3.94 3.94 2.46\n90 90 120\nLi 0.333 0.667 0.500\nFe 0.000 0.000 -0.000\nSi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaIr.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 30.2\u00b0(0.11), 43.2\u00b0(0.79), 51.2\u00b0(0.49), 62.8\u00b0(0.14), 69.2\u00b0(0.2), 79.3\u00b0(0.29), 85.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156351", "output": "4.18 4.18 4.18\n60 60 60\nAl 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBeRe2.\nThe XRD pattern shows main peaks at: 11.0\u00b0(1.0), 22.1\u00b0(0.09), 31.4\u00b0(0.15), 37.0\u00b0(0.39), 41.9\u00b0(0.19), 43.4\u00b0(0.14), 45.0\u00b0(0.22), 54.6\u00b0(0.11), 60.8\u00b0(0.06), 61.9\u00b0(0.05), 73.3\u00b0(0.16), 78.7\u00b0(0.1), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71024", "output": "3.05 3.05 8.06\n90 90 90\nK 0.500 0.500 0.736\nBe 0.000 0.000 0.404\nRe 0.000 0.000 0.090\nRe 0.500 0.500 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2TiNb.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.23), 38.7\u00b0(1.0), 47.9\u00b0(0.1), 55.6\u00b0(0.17), 56.3\u00b0(0.09), 63.0\u00b0(0.07), 69.9\u00b0(0.32), 70.3\u00b0(0.17), 82.6\u00b0(0.06), 83.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187005", "output": "3.30 3.30 6.54\n90 90 90\nNb 0.500 0.500 -0.000\nTi 0.500 0.500 0.500\nTa 0.000 0.000 0.751\nTa -0.000 -0.000 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSbPt2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.22), 24.1\u00b0(0.08), 29.2\u00b0(0.48), 32.9\u00b0(0.16), 34.3\u00b0(1.0), 38.2\u00b0(0.11), 41.2\u00b0(0.89), 48.3\u00b0(0.23), 49.3\u00b0(0.36), 58.4\u00b0(0.13), 60.6\u00b0(0.12), 62.3\u00b0(0.07), 66.2\u00b0(0.41), 72.3\u00b0(0.12), 74.3\u00b0(0.17), 82.5\u00b0(0.15), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186825", "output": "3.70 3.70 5.44\n90 90 90\nMg 0.500 0.500 0.578\nSb 0.000 -0.000 0.924\nPt 0.000 0.000 0.423\nPt 0.500 0.500 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2O3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.15), 29.8\u00b0(0.87), 30.4\u00b0(0.96), 31.1\u00b0(0.91), 32.6\u00b0(0.58), 33.2\u00b0(1.0), 34.2\u00b0(0.97), 40.2\u00b0(0.13), 42.8\u00b0(0.2), 44.4\u00b0(0.47), 49.8\u00b0(0.57), 53.6\u00b0(0.17), 54.3\u00b0(0.28), 56.1\u00b0(0.37), 58.0\u00b0(0.42), 61.8\u00b0(0.16), 63.5\u00b0(0.23), 64.0\u00b0(0.24), 64.8\u00b0(0.24), 82.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91449", "output": "3.38 7.05 8.39\n99 90 103\nLu 0.365 0.729 0.513\nLu 0.691 0.382 0.137\nLu 0.968 0.935 0.186\nLu 0.635 0.271 0.487\nLu 0.032 0.065 0.814\nLu 0.309 0.618 0.863\nO 0.792 0.584 0.377\nO 0.873 0.746 0.719\nO 0.826 0.651 0.032\nO 0.530 0.061 0.657\nO 0.174 0.349 0.968\nO 0.127 0.254 0.281\nO 0.208 0.416 0.623\nO 0.500 0.000 0.000\nO 0.470 0.939 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAsSO.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.94), 24.4\u00b0(0.57), 26.8\u00b0(0.21), 27.9\u00b0(0.12), 29.0\u00b0(0.13), 29.6\u00b0(0.08), 31.5\u00b0(1.0), 35.7\u00b0(0.3), 36.6\u00b0(0.33), 39.5\u00b0(0.14), 45.2\u00b0(0.09), 47.7\u00b0(0.45), 50.4\u00b0(0.36), 52.6\u00b0(0.14), 56.1\u00b0(0.12), 57.7\u00b0(0.1), 58.8\u00b0(0.09), 61.4\u00b0(0.09), 61.9\u00b0(0.08), 65.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159864", "output": "3.48 6.64 7.29\n89 90 90\nNa 0.000 0.212 0.081\nNa 0.000 0.789 0.581\nAs 0.500 0.764 0.050\nAs 0.500 0.236 0.550\nS 0.000 0.608 0.229\nS 0.000 0.392 0.729\nO 0.500 0.007 0.131\nO 0.500 0.993 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SBr3.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.28), 16.5\u00b0(0.46), 17.2\u00b0(0.41), 24.4\u00b0(0.27), 25.4\u00b0(1.0), 26.7\u00b0(0.22), 28.2\u00b0(0.24), 29.5\u00b0(0.4), 30.6\u00b0(0.17), 33.3\u00b0(0.15), 34.0\u00b0(0.48), 34.9\u00b0(0.4), 37.0\u00b0(0.28), 38.7\u00b0(0.14), 40.7\u00b0(0.29), 46.5\u00b0(0.12), 47.7\u00b0(0.13), 49.2\u00b0(0.15), 49.9\u00b0(0.17), 58.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138362", "output": "4.25 6.77 5.99\n59 100 98\nS 0.506 0.823 0.760\nBr 0.927 0.083 0.873\nBr 0.327 0.442 0.935\nBr 0.694 0.893 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThGaNi.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.17), 25.2\u00b0(0.26), 29.1\u00b0(0.24), 33.7\u00b0(1.0), 36.8\u00b0(0.83), 38.9\u00b0(0.43), 44.3\u00b0(0.11), 44.9\u00b0(0.23), 53.9\u00b0(0.2), 54.5\u00b0(0.09), 59.0\u00b0(0.38), 60.9\u00b0(0.23), 72.8\u00b0(0.17), 75.6\u00b0(0.09), 77.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89927", "output": "4.04 7.08 7.08\n119 90 90\nTh 0.500 0.583 0.000\nTh 0.500 0.417 0.417\nTh 0.500 1.000 0.583\nGa 0.000 0.236 -0.000\nGa 0.000 0.764 0.764\nGa 0.000 1.000 0.236\nNi 0.000 0.333 0.667\nNi 0.000 0.667 0.333\nNi 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSnS2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.81), 30.7\u00b0(0.61), 31.1\u00b0(0.4), 32.4\u00b0(1.0), 34.4\u00b0(0.29), 40.2\u00b0(0.19), 54.6\u00b0(0.44), 58.8\u00b0(0.3), 64.9\u00b0(0.15), 89.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16167", "output": "3.36 3.36 17.62\n90 90 119\nNb 0.333 0.667 0.250\nNb 0.667 0.333 0.750\nSn 0.000 0.000 0.000\nSn 0.000 0.000 0.500\nS 0.000 0.000 0.661\nS 0.000 0.000 0.161\nS 0.000 0.000 0.839\nS 0.000 0.000 0.339"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScPd2Pt.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.24), 39.8\u00b0(1.0), 47.1\u00b0(0.13), 57.6\u00b0(0.16), 63.3\u00b0(0.06), 72.3\u00b0(0.33), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184812", "output": "4.53 4.53 4.53\n60 60 60\nSc 0.000 -0.000 -0.000\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPdS2.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.19), 21.8\u00b0(0.56), 28.2\u00b0(1.0), 33.0\u00b0(0.12), 37.1\u00b0(0.61), 42.4\u00b0(0.43), 43.4\u00b0(0.35), 44.5\u00b0(0.08), 50.4\u00b0(0.13), 52.2\u00b0(0.05), 53.4\u00b0(0.18), 58.4\u00b0(0.15), 59.2\u00b0(0.14), 61.5\u00b0(0.21), 63.1\u00b0(0.09), 64.2\u00b0(0.06), 70.5\u00b0(0.2), 72.0\u00b0(0.08), 79.0\u00b0(0.06), 87.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184820", "output": "3.43 3.43 8.15\n90 90 90\nRb 0.000 -0.000 0.351\nPd 0.500 0.500 0.808\nS 0.000 -0.000 0.740\nS 0.500 0.500 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NdTaCu2O8.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.12), 23.8\u00b0(0.25), 27.3\u00b0(0.07), 32.3\u00b0(1.0), 38.5\u00b0(0.06), 45.0\u00b0(0.1), 46.1\u00b0(0.29), 52.5\u00b0(0.06), 57.4\u00b0(0.37), 61.6\u00b0(0.05), 67.2\u00b0(0.09), 76.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142293", "output": "3.94 3.94 11.67\n90 90 90\nSr 0.500 0.500 0.199\nSr 0.500 0.500 0.801\nNd 0.500 0.500 0.500\nTa 0.000 0.000 0.000\nCu 0.000 0.000 0.357\nCu 0.000 0.000 0.643\nO 0.000 0.000 0.169\nO 0.000 0.000 0.831\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.368\nO 0.000 0.500 0.632\nO 0.500 0.000 0.368\nO 0.500 0.000 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaB4W3.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.11), 29.6\u00b0(0.64), 35.6\u00b0(1.0), 41.7\u00b0(0.98), 42.2\u00b0(0.88), 51.8\u00b0(0.25), 57.1\u00b0(0.17), 59.4\u00b0(0.14), 67.7\u00b0(0.13), 69.1\u00b0(0.55), 73.5\u00b0(0.12), 75.5\u00b0(0.36), 80.7\u00b0(0.07), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100801", "output": "3.11 3.23 8.56\n90 90 90\nTa 0.000 0.000 0.146\nB 0.000 0.000 0.441\nB 0.000 0.500 0.939\nB 0.500 0.500 0.055\nB 0.500 0.000 0.562\nW 0.000 0.500 0.646\nW 0.500 0.500 0.358\nW 0.500 0.000 0.852"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Ti.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 37.2\u00b0(0.18), 46.0\u00b0(0.4), 53.7\u00b0(0.12), 60.6\u00b0(0.17), 73.3\u00b0(0.19), 85.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38203", "output": "6.83 6.83 6.83\n120 120 89\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Ga2O5.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.08), 16.9\u00b0(0.05), 22.8\u00b0(0.22), 24.3\u00b0(0.16), 31.8\u00b0(0.31), 33.2\u00b0(0.39), 33.6\u00b0(1.0), 34.6\u00b0(0.08), 43.8\u00b0(0.11), 46.6\u00b0(0.31), 49.9\u00b0(0.15), 52.3\u00b0(0.08), 57.9\u00b0(0.14), 59.6\u00b0(0.21), 60.4\u00b0(0.07), 61.2\u00b0(0.09), 70.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163970", "output": "5.40 5.62 8.29\n109 109 90\nCa 0.408 0.865 0.785\nCa 0.623 0.135 0.215\nCa 0.908 0.420 0.785\nCa 0.123 0.580 0.215\nGa 0.297 0.181 0.500\nGa 0.797 0.819 0.500\nGa 0.502 0.500 -0.000\nGa 0.002 0.000 -0.000\nO 0.738 0.239 0.968\nO 0.770 0.761 0.032\nO 0.238 0.229 0.968\nO 0.270 0.771 0.032\nO 0.149 0.872 0.500\nO 0.649 0.128 0.500\nO 0.606 0.567 0.282\nO 0.324 0.433 0.718\nO 0.824 0.784 0.718\nO 0.106 0.216 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeAg2Sn3S8.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.14), 23.5\u00b0(0.18), 23.9\u00b0(0.37), 27.7\u00b0(1.0), 28.2\u00b0(0.47), 29.0\u00b0(0.13), 33.8\u00b0(0.44), 44.3\u00b0(0.45), 45.1\u00b0(0.1), 48.1\u00b0(0.57), 49.0\u00b0(0.47), 56.4\u00b0(0.12), 71.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177532", "output": "7.44 7.57 7.44\n59 61 90\nFe -0.000 0.500 0.500\nAg 0.612 0.888 0.723\nAg 0.388 0.112 0.277\nSn 0.500 0.500 0.500\nSn -0.000 0.500 0.000\nSn -0.000 -0.000 0.000\nS 0.791 0.280 0.940\nS 0.248 0.252 0.995\nS 0.780 0.291 0.489\nS 0.780 0.720 0.489\nS 0.209 0.720 0.060\nS 0.752 0.748 0.005\nS 0.220 0.709 0.511\nS 0.220 0.280 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlPd.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 34.7\u00b0(0.51), 35.0\u00b0(0.6), 39.5\u00b0(0.35), 42.1\u00b0(0.23), 47.0\u00b0(0.2), 48.0\u00b0(0.09), 53.8\u00b0(0.09), 59.7\u00b0(0.19), 63.1\u00b0(0.19), 64.1\u00b0(0.32), 78.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90364", "output": "7.89 7.89 3.87\n90 90 120\nSm -0.000 0.597 0.500\nSm 0.597 0.000 0.500\nSm 0.403 0.403 0.500\nTl 0.000 0.265 0.000\nTl 0.265 -0.000 0.000\nTl 0.735 0.735 0.000\nPd 0.000 0.000 0.500\nPd 0.667 0.333 0.000\nPd 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgS3.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.25), 30.2\u00b0(0.29), 32.9\u00b0(1.0), 35.3\u00b0(0.65), 37.5\u00b0(0.06), 43.4\u00b0(0.09), 44.3\u00b0(0.32), 49.1\u00b0(0.61), 53.5\u00b0(0.07), 54.6\u00b0(0.08), 55.3\u00b0(0.08), 57.9\u00b0(0.26), 58.4\u00b0(0.15), 67.3\u00b0(0.09), 71.9\u00b0(0.06), 74.3\u00b0(0.09), 81.0\u00b0(0.06), 84.1\u00b0(0.12), 85.0\u00b0(0.12), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109568", "output": "3.64 4.09 5.08\n90 90 90\nMg 0.135 0.000 0.500\nS 0.570 0.500 0.000\nS 0.315 0.000 0.000\nS 0.648 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2.\nThe XRD pattern shows main peaks at: 27.6\u00b0(1.0), 37.2\u00b0(0.49), 39.4\u00b0(0.07), 42.3\u00b0(0.18), 44.3\u00b0(0.05), 55.3\u00b0(0.58), 56.9\u00b0(0.18), 64.4\u00b0(0.1), 65.6\u00b0(0.07), 70.0\u00b0(0.21), 72.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152591", "output": "4.58 5.39 5.39\n63 90 90\nV -0.000 0.750 0.250\nV 0.500 0.250 0.250\nV 0.000 0.250 0.750\nV 0.500 0.750 0.750\nO 0.800 0.900 0.900\nO 0.300 0.100 0.600\nO 0.200 0.100 0.100\nO 0.700 0.900 0.400\nO 0.300 0.600 0.100\nO 0.800 0.400 0.400\nO 0.700 0.400 0.900\nO 0.200 0.600 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Cr2N4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.23), 17.8\u00b0(0.41), 22.4\u00b0(0.41), 29.6\u00b0(0.53), 33.0\u00b0(0.25), 33.7\u00b0(0.61), 34.9\u00b0(1.0), 36.3\u00b0(0.42), 37.4\u00b0(0.17), 45.2\u00b0(0.14), 47.2\u00b0(0.47), 49.3\u00b0(0.36), 50.2\u00b0(0.47), 51.3\u00b0(0.19), 56.8\u00b0(0.43), 60.1\u00b0(0.18), 65.2\u00b0(0.06), 70.8\u00b0(0.11), 73.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119514", "output": "6.17 7.26 5.44\n90 90 126\nMg 0.225 0.991 0.975\nMg 0.775 0.765 0.525\nMg 0.775 0.009 0.025\nMg 0.225 0.235 0.475\nMg -0.000 0.596 0.750\nMg 0.000 0.404 0.250\nCr 0.610 0.434 0.103\nCr 0.390 0.823 0.397\nCr 0.610 0.177 0.603\nCr 0.390 0.566 0.897\nN 0.291 0.736 0.064\nN 0.220 0.945 0.570\nN 0.780 0.725 0.930\nN 0.780 0.055 0.430\nN 0.220 0.275 0.070\nN 0.709 0.264 0.936\nN 0.291 0.556 0.564\nN 0.709 0.444 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnRuN2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.28), 33.2\u00b0(0.37), 34.4\u00b0(0.21), 34.8\u00b0(0.61), 37.6\u00b0(1.0), 38.7\u00b0(0.5), 41.4\u00b0(0.15), 46.5\u00b0(0.12), 48.8\u00b0(0.19), 49.7\u00b0(0.09), 58.4\u00b0(0.1), 59.4\u00b0(0.09), 60.8\u00b0(0.2), 64.2\u00b0(0.33), 65.0\u00b0(0.15), 69.8\u00b0(0.09), 72.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111549", "output": "5.21 6.32 5.15\n90 90 90\nMn 0.620 0.881 0.997\nMn 0.380 0.119 0.497\nMn 0.880 0.381 0.497\nMn 0.120 0.619 0.997\nRu 0.565 0.345 0.995\nRu 0.435 0.655 0.495\nRu 0.935 0.845 0.495\nRu 0.065 0.155 0.995\nN 0.583 0.915 0.350\nN 0.417 0.085 0.850\nN 0.917 0.415 0.850\nN 0.083 0.585 0.350\nN 0.552 0.360 0.380\nN 0.448 0.640 0.880\nN 0.948 0.860 0.880\nN 0.052 0.140 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCdAg.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.37), 33.8\u00b0(0.73), 35.7\u00b0(0.1), 36.4\u00b0(1.0), 37.0\u00b0(0.61), 38.4\u00b0(0.18), 54.7\u00b0(0.06), 56.7\u00b0(0.24), 58.4\u00b0(0.19), 61.7\u00b0(0.31), 64.2\u00b0(0.18), 77.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140355", "output": "5.80 5.80 9.38\n90 90 119\nYb 0.336 0.664 0.301\nYb 0.669 0.331 0.186\nYb 0.669 0.331 0.814\nYb 0.336 0.664 0.699\nCd 0.832 0.168 0.500\nCd 0.338 0.167 0.500\nCd 0.833 0.662 0.500\nCd 0.165 0.835 0.000\nAg 0.657 0.833 0.000\nAg 0.167 0.343 0.000\nAg 0.999 0.001 0.248\nAg 0.999 0.001 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MgGeO6.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.1), 22.7\u00b0(0.38), 32.2\u00b0(0.98), 32.6\u00b0(1.0), 39.8\u00b0(0.29), 40.4\u00b0(0.11), 46.4\u00b0(0.56), 57.6\u00b0(0.43), 58.4\u00b0(0.19), 67.3\u00b0(0.17), 68.2\u00b0(0.17), 76.8\u00b0(0.06), 77.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88392", "output": "5.50 5.50 5.50\n60 60 60\nLa 0.750 0.750 0.750\nLa 0.251 0.251 0.251\nMg 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.262 0.804 0.680\nO 0.804 0.680 0.262\nO 0.680 0.262 0.804\nO 0.321 0.739 0.197\nO 0.197 0.321 0.739\nO 0.739 0.197 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2SnO4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.19), 19.3\u00b0(1.0), 28.8\u00b0(0.06), 32.1\u00b0(0.45), 34.1\u00b0(0.31), 34.9\u00b0(0.55), 36.2\u00b0(0.1), 38.4\u00b0(0.07), 39.2\u00b0(0.08), 43.7\u00b0(0.12), 46.9\u00b0(0.07), 49.4\u00b0(0.45), 51.0\u00b0(0.16), 58.0\u00b0(0.25), 59.6\u00b0(0.13), 60.4\u00b0(0.09), 62.2\u00b0(0.13), 63.3\u00b0(0.08), 69.4\u00b0(0.1), 82.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30201", "output": "5.19 9.92 3.10\n90 90 90\nMg 0.021 0.288 0.500\nMg 0.479 0.788 0.500\nMg 0.521 0.212 0.500\nMg 0.979 0.712 0.500\nSn 0.000 0.000 0.000\nSn 0.500 0.500 0.000\nO 0.220 0.824 0.000\nO 0.211 0.089 0.500\nO 0.289 0.589 0.500\nO 0.280 0.324 0.000\nO 0.720 0.676 0.000\nO 0.711 0.411 0.500\nO 0.789 0.911 0.500\nO 0.780 0.176 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2BiMo.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.11), 26.3\u00b0(1.0), 34.5\u00b0(0.07), 39.2\u00b0(0.37), 40.2\u00b0(0.67), 40.8\u00b0(0.18), 49.6\u00b0(0.2), 57.0\u00b0(0.27), 57.8\u00b0(0.12), 65.0\u00b0(0.16), 66.1\u00b0(0.17), 72.8\u00b0(0.07), 73.9\u00b0(0.13), 78.9\u00b0(0.05), 79.6\u00b0(0.11), 86.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69576", "output": "5.13 5.13 5.13\n138 138 60\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nBi 0.500 0.500 0.000\nMo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2O3.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.5), 31.9\u00b0(1.0), 40.2\u00b0(0.4), 42.8\u00b0(0.43), 47.0\u00b0(0.07), 49.9\u00b0(0.05), 53.2\u00b0(0.11), 60.6\u00b0(0.06), 66.8\u00b0(0.09), 79.5\u00b0(0.05), 81.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63235", "output": "4.36 4.36 8.35\n90 90 120\nB 0.567 0.504 0.007\nB 0.496 0.063 0.340\nB 0.937 0.433 0.674\nB 0.100 0.271 0.224\nB 0.729 0.829 0.557\nB 0.171 0.900 0.890\nO 0.884 0.815 0.987\nO 0.185 0.068 0.320\nO 0.932 0.116 0.654\nO 0.333 0.511 0.115\nO 0.489 0.823 0.449\nO 0.177 0.667 0.782\nO 0.735 0.518 0.577\nO 0.482 0.217 0.910\nO 0.783 0.265 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KGa2Hg2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.07), 20.3\u00b0(1.0), 26.8\u00b0(0.36), 29.2\u00b0(0.66), 30.7\u00b0(0.27), 38.3\u00b0(0.6), 40.3\u00b0(0.76), 42.0\u00b0(0.34), 43.7\u00b0(0.3), 48.9\u00b0(0.33), 55.3\u00b0(0.21), 58.1\u00b0(0.23), 61.3\u00b0(0.07), 62.5\u00b0(0.07), 70.6\u00b0(0.29), 74.6\u00b0(0.16), 82.0\u00b0(0.06), 87.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158207", "output": "4.70 4.70 6.90\n109 109 89\nK 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nHg 0.622 0.622 0.243\nHg 0.378 0.378 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCr2S4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.74), 24.8\u00b0(0.06), 29.1\u00b0(0.7), 35.3\u00b0(1.0), 46.4\u00b0(0.47), 50.8\u00b0(0.91), 63.3\u00b0(0.16), 74.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142549", "output": "7.19 7.19 7.19\n60 60 60\nMg 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nCr 0.125 0.625 0.125\nCr 0.125 0.125 0.625\nCr 0.625 0.125 0.125\nCr 0.125 0.125 0.125\nS 0.888 0.337 0.888\nS 0.362 0.362 0.913\nS 0.362 0.362 0.362\nS 0.913 0.362 0.362\nS 0.888 0.888 0.888\nS 0.337 0.888 0.888\nS 0.362 0.913 0.362\nS 0.888 0.888 0.337"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3P.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.27), 21.2\u00b0(0.53), 27.8\u00b0(0.54), 31.0\u00b0(0.13), 31.7\u00b0(0.09), 39.1\u00b0(1.0), 39.8\u00b0(0.32), 40.2\u00b0(0.1), 45.4\u00b0(0.22), 46.5\u00b0(0.14), 49.2\u00b0(0.22), 50.6\u00b0(0.05), 61.9\u00b0(0.17), 63.6\u00b0(0.08), 71.7\u00b0(0.15), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137001", "output": "4.00 4.53 5.87\n112 89 90\nMg 0.057 0.815 0.113\nMg 0.557 0.057 0.595\nMg 0.057 0.504 0.490\nP 0.557 0.665 0.811"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlTcIr2.\nThe XRD pattern shows main peaks at: 39.4\u00b0(1.0), 57.0\u00b0(0.16), 71.5\u00b0(0.33), 84.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51185", "output": "4.57 4.57 4.57\n59 60 60\nTl 0.500 0.500 0.500\nTc 0.000 0.000 0.000\nIr 0.750 0.750 0.750\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se6.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.2\u00b0(0.16), 7.9\u00b0(0.05), 13.1\u00b0(0.11), 30.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29039", "output": "3.38 3.38 33.78\n89 90 119\nTe 0.667 0.334 0.020\nTe 0.667 0.334 0.131\nMo 0.334 0.667 0.076\nW 0.334 0.669 0.476\nW 0.666 0.332 0.281\nW 0.666 0.332 0.670\nSe 0.333 0.665 0.331\nSe 0.333 0.665 0.719\nSe 0.668 0.335 0.426\nSe 0.668 0.335 0.525\nSe 0.333 0.665 0.232\nSe 0.333 0.665 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PtF6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.32), 21.4\u00b0(1.0), 27.1\u00b0(0.37), 33.5\u00b0(0.32), 35.1\u00b0(0.22), 40.2\u00b0(0.05), 43.6\u00b0(0.14), 44.7\u00b0(0.29), 48.3\u00b0(0.11), 53.3\u00b0(0.24), 55.9\u00b0(0.07), 59.8\u00b0(0.06), 66.8\u00b0(0.09), 67.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168448", "output": "4.65 4.65 9.19\n90 90 90\nLi 0.500 0.500 0.164\nLi -0.000 0.000 0.336\nLi 0.500 0.500 0.836\nLi 0.000 -0.000 0.664\nPt 0.500 0.500 0.500\nPt 0.000 0.000 -0.000\nF 0.201 0.800 0.500\nF 0.299 0.300 0.000\nF 0.799 0.200 0.500\nF 0.701 0.700 -0.000\nF 0.696 0.694 0.337\nF 0.804 0.194 0.163\nF 0.304 0.306 0.663\nF 0.196 0.806 0.837\nF 0.304 0.306 0.337\nF 0.196 0.806 0.163\nF 0.696 0.694 0.663\nF 0.804 0.194 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Se2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.13), 24.6\u00b0(0.82), 27.9\u00b0(0.41), 28.4\u00b0(0.51), 31.2\u00b0(0.21), 34.7\u00b0(0.23), 39.8\u00b0(0.6), 41.3\u00b0(0.25), 44.7\u00b0(0.34), 45.1\u00b0(0.28), 46.1\u00b0(0.24), 47.4\u00b0(0.45), 49.6\u00b0(1.0), 50.5\u00b0(0.72), 55.9\u00b0(0.11), 76.7\u00b0(0.13), 79.4\u00b0(0.35), 80.1\u00b0(0.17), 81.3\u00b0(0.2), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12329", "output": "6.40 6.40 4.38\n90 90 90\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nCu 0.145 0.645 0.760\nCu 0.355 0.145 0.240\nCu 0.645 0.855 0.240\nCu 0.855 0.355 0.760\nSe 0.269 0.769 0.265\nSe 0.231 0.269 0.735\nSe 0.769 0.731 0.735\nSe 0.731 0.231 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMn2S4.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.73), 28.8\u00b0(0.76), 34.9\u00b0(1.0), 45.9\u00b0(0.48), 50.3\u00b0(0.94), 62.7\u00b0(0.2), 73.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57990", "output": "7.26 7.26 7.26\n120 120 90\nMg 0.375 0.625 0.750\nMg 0.625 0.375 0.250\nMn -0.000 -0.000 0.500\nMn -0.000 0.500 -0.000\nMn 0.500 -0.000 0.500\nMn 0.000 0.000 0.000\nS 0.762 0.785 0.523\nS 0.762 0.238 0.977\nS 0.215 0.238 0.977\nS 0.238 0.215 0.477\nS 0.238 0.762 0.477\nS 0.238 0.762 0.023\nS 0.762 0.238 0.523\nS 0.785 0.762 0.023"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba5Sb4.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.13), 24.0\u00b0(0.28), 26.5\u00b0(1.0), 27.7\u00b0(0.44), 28.0\u00b0(0.66), 28.6\u00b0(0.19), 29.7\u00b0(0.63), 30.1\u00b0(0.4), 31.5\u00b0(0.78), 38.0\u00b0(0.14), 40.2\u00b0(0.39), 40.9\u00b0(0.11), 41.3\u00b0(0.1), 44.5\u00b0(0.15), 55.3\u00b0(0.15), 56.0\u00b0(0.19), 57.2\u00b0(0.1), 57.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10463", "output": "9.09 9.13 10.01\n90 117 90\nBa 0.500 0.500 -0.000\nBa 0.476 0.834 0.291\nBa 0.685 0.666 0.709\nBa 0.976 0.666 0.291\nBa 0.185 0.834 0.709\nBa 0.524 0.166 0.709\nBa 0.315 0.334 0.291\nBa 0.000 0.000 0.000\nBa 0.024 0.334 0.709\nBa 0.815 0.166 0.291\nSb 0.700 0.500 0.399\nSb 0.800 0.000 0.601\nSb 0.300 0.500 0.601\nSb 0.200 0.000 0.399\nSb 0.115 0.615 -0.000\nSb 0.615 0.885 -0.000\nSb 0.385 0.115 0.000\nSb 0.885 0.385 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI2.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.41), 23.1\u00b0(0.8), 25.8\u00b0(0.13), 26.8\u00b0(0.96), 34.7\u00b0(0.16), 35.6\u00b0(1.0), 41.5\u00b0(0.16), 42.1\u00b0(0.19), 42.8\u00b0(0.22), 47.2\u00b0(0.12), 48.1\u00b0(0.21), 52.8\u00b0(0.11), 55.1\u00b0(0.34), 60.6\u00b0(0.16), 64.7\u00b0(0.08), 69.3\u00b0(0.1), 72.0\u00b0(0.11), 75.5\u00b0(0.07), 80.1\u00b0(0.09), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136021", "output": "4.35 3.85 8.06\n90 105 90\nBi 0.467 0.000 0.133\nI -0.175 0.000 -0.151\nI 0.109 0.000 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Te3.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 29.8\u00b0(0.11), 42.9\u00b0(0.3), 50.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22549", "output": "8.47 12.67 7.30\n30 54 59\nGa 0.121 0.993 0.246\nGa 0.126 0.667 0.258\nGa 0.621 0.340 0.226\nGa 0.626 0.666 0.261\nTe 0.977 0.005 0.998\nTe 0.010 0.321 0.038\nTe 0.510 0.012 0.002\nTe 0.015 0.634 0.028\nTe 0.477 0.328 0.013\nTe 0.515 0.700 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScPS4.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 13.9\u00b0(0.13), 18.5\u00b0(0.19), 19.6\u00b0(0.14), 20.0\u00b0(0.46), 26.9\u00b0(0.13), 28.0\u00b0(0.21), 29.5\u00b0(0.23), 31.8\u00b0(0.5), 32.1\u00b0(0.5), 33.5\u00b0(0.65), 35.4\u00b0(0.14), 36.5\u00b0(0.2), 37.6\u00b0(0.12), 39.0\u00b0(0.13), 41.9\u00b0(0.16), 43.4\u00b0(0.23), 45.8\u00b0(0.16), 50.2\u00b0(0.11), 57.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4510", "output": "6.24 6.47 6.65\n85 88 81\nSc 0.795 0.303 0.935\nSc 0.205 0.697 0.065\nP 0.691 0.735 0.193\nP 0.309 0.265 0.807\nS 0.578 0.238 0.630\nS 0.422 0.762 0.370\nS 0.885 0.963 0.219\nS 0.115 0.037 0.781\nS 0.596 0.718 0.899\nS 0.404 0.282 0.101\nS 0.918 0.470 0.256\nS 0.082 0.530 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTaTc2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.26), 39.9\u00b0(1.0), 47.1\u00b0(0.14), 57.6\u00b0(0.17), 72.4\u00b0(0.34), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40606", "output": "4.52 4.52 4.52\n60 60 60\nSc 0.250 0.250 0.250\nTa 0.750 0.750 0.750\nTc 0.000 -0.000 -0.000\nTc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3ScBr6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.17), 21.7\u00b0(0.2), 26.7\u00b0(0.82), 30.9\u00b0(1.0), 44.2\u00b0(0.66), 52.4\u00b0(0.33), 54.9\u00b0(0.22), 64.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107631", "output": "8.19 8.19 8.19\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nBr 0.772 0.228 0.228\nBr 0.228 0.228 0.772\nBr 0.228 0.772 0.772\nBr 0.228 0.772 0.228\nBr 0.772 0.228 0.772\nBr 0.772 0.772 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPd2Au.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.1), 39.1\u00b0(1.0), 56.5\u00b0(0.17), 70.8\u00b0(0.31), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38839", "output": "4.61 4.61 4.61\n60 60 60\nHg 0.750 0.750 0.750\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf5Pb.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 40.1\u00b0(0.33), 58.0\u00b0(0.11), 69.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35889", "output": "3.18 3.18 13.53\n90 90 90\nHf 0.500 0.500 0.337\nHf 0.500 0.500 0.663\nHf 0.000 0.000 0.180\nHf 0.000 0.000 0.820\nHf 0.000 0.000 0.500\nPb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnRh2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.1), 38.7\u00b0(1.0), 55.9\u00b0(0.16), 70.0\u00b0(0.33), 83.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193587", "output": "4.65 4.65 4.65\n60 59 59\nCa 0.750 0.750 0.750\nRh 1.000 0.000 0.000\nRh 0.500 0.500 0.500\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo2Ge.\nThe XRD pattern shows main peaks at: 43.0\u00b0(1.0), 47.4\u00b0(0.37), 55.3\u00b0(0.12), 69.2\u00b0(0.11), 75.7\u00b0(0.17), 85.1\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193636", "output": "3.84 4.29 4.29\n53 63 63\nGe 0.250 0.250 0.250\nCo 0.000 1.000 1.000\nCo 0.500 0.500 0.500\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3As.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.07), 27.6\u00b0(0.06), 34.0\u00b0(1.0), 39.4\u00b0(0.5), 57.0\u00b0(0.35), 68.0\u00b0(0.4), 71.5\u00b0(0.12), 84.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37834", "output": "4.57 4.57 4.57\n90 90 90\nEr 0.000 0.500 0.500\nEr 0.500 0.000 0.500\nEr 0.500 0.500 0.000\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNdGe.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.12), 24.7\u00b0(0.43), 35.2\u00b0(1.0), 41.5\u00b0(0.06), 43.4\u00b0(0.14), 50.6\u00b0(0.18), 57.0\u00b0(0.17), 63.1\u00b0(0.39), 74.3\u00b0(0.12), 79.7\u00b0(0.08), 84.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156338", "output": "5.11 5.11 5.11\n60 60 60\nLa 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Pb2O8F4.\nThe XRD pattern shows main peaks at: 5.4\u00b0(1.0), 22.8\u00b0(0.1), 24.1\u00b0(0.2), 26.5\u00b0(0.42), 27.3\u00b0(0.16), 29.7\u00b0(0.44), 32.2\u00b0(0.28), 42.7\u00b0(0.18), 46.2\u00b0(0.21), 67.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178456", "output": "3.93 3.93 16.58\n96 96 90\nNb 0.119 0.119 0.238\nNb 0.881 0.881 0.762\nNb -0.000 -0.000 -0.000\nPb 0.297 0.297 0.595\nPb 0.703 0.703 0.405\nO 0.130 0.630 0.260\nO 0.870 0.370 0.740\nO 0.630 0.130 0.260\nO 0.370 0.870 0.740\nO -0.000 0.500 -0.000\nO 0.500 -0.000 -0.000\nO 0.062 0.062 0.125\nO 0.938 0.938 0.875\nF 0.187 0.187 0.375\nF 0.813 0.813 0.625\nF 0.250 0.750 0.500\nF 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaO3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.05), 31.3\u00b0(1.0), 38.6\u00b0(0.11), 44.8\u00b0(0.32), 55.7\u00b0(0.39), 65.3\u00b0(0.19), 74.2\u00b0(0.16), 82.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185879", "output": "4.04 4.04 4.04\n90 90 90\nBa -0.006 -0.006 -0.006\nGa 0.494 0.494 0.494\nO 0.494 0.994 0.494\nO 0.494 0.494 0.994\nO 0.994 0.494 0.494"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyThCN.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 34.6\u00b0(0.43), 35.1\u00b0(0.21), 49.8\u00b0(0.16), 50.2\u00b0(0.3), 59.2\u00b0(0.29), 59.9\u00b0(0.16), 62.4\u00b0(0.17), 73.1\u00b0(0.05), 81.0\u00b0(0.07), 81.6\u00b0(0.12), 83.5\u00b0(0.07), 84.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100003", "output": "3.66 3.66 5.11\n90 90 90\nDy 0.000 0.000 0.500\nTh 0.500 0.500 0.000\nC 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiOsN2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(1.0), 33.6\u00b0(0.66), 35.1\u00b0(0.27), 39.0\u00b0(0.22), 45.0\u00b0(0.27), 53.5\u00b0(0.24), 56.4\u00b0(0.27), 67.2\u00b0(0.18), 68.2\u00b0(0.1), 70.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108174", "output": "5.64 4.62 9.21\n90 144 114\nLi 0.000 0.500 0.750\nLi 0.000 0.000 0.500\nOs 0.000 0.500 0.250\nOs 0.000 0.000 0.000\nN 0.500 0.038 0.125\nN 0.500 0.962 0.625\nN 0.424 0.462 0.337\nN 0.576 0.538 0.913"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi6N8.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.12), 20.5\u00b0(0.14), 21.3\u00b0(0.19), 28.6\u00b0(0.22), 29.3\u00b0(0.2), 30.5\u00b0(1.0), 33.9\u00b0(0.15), 35.0\u00b0(0.08), 36.8\u00b0(0.22), 43.2\u00b0(0.14), 44.2\u00b0(0.12), 45.4\u00b0(0.08), 48.6\u00b0(0.17), 55.4\u00b0(0.17), 59.8\u00b0(0.06), 62.4\u00b0(0.11), 65.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56902", "output": "4.88 6.64 6.64\n73 68 68\nBa 0.168 0.000 0.000\nSi 0.812 0.541 0.138\nSi 0.491 0.459 0.862\nSi 0.491 0.862 0.459\nSi 0.812 0.138 0.541\nSi 0.018 0.628 0.628\nSi 0.274 0.372 0.372\nN 0.984 0.318 0.318\nN 0.501 0.119 0.479\nN 0.099 0.881 0.521\nN 0.709 0.786 0.214\nN 0.501 0.479 0.119\nN 0.099 0.521 0.881\nN 0.709 0.214 0.786\nN 0.619 0.682 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSc3Zn2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.07), 27.3\u00b0(0.09), 31.6\u00b0(0.05), 36.4\u00b0(1.0), 39.0\u00b0(0.45), 56.3\u00b0(0.13), 69.0\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190974", "output": "3.27 3.27 11.32\n90 90 90\nZr 0.500 0.500 0.500\nSc 0.000 0.000 -0.000\nSc -0.000 -0.000 0.694\nSc 0.000 0.000 0.306\nZn 0.500 0.500 0.849\nZn 0.500 0.500 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReAg2Cl6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.23), 16.5\u00b0(0.96), 26.3\u00b0(1.0), 27.2\u00b0(0.64), 30.8\u00b0(0.2), 31.6\u00b0(0.51), 38.2\u00b0(0.65), 42.5\u00b0(0.14), 45.9\u00b0(0.23), 47.6\u00b0(0.49), 48.1\u00b0(0.4), 54.2\u00b0(0.25), 56.6\u00b0(0.14), 66.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3675", "output": "6.78 6.78 6.78\n57 57 57\nRe 0.500 0.500 0.500\nAg 0.254 0.254 0.254\nAg 0.746 0.746 0.746\nCl 0.851 0.263 0.630\nCl 0.263 0.630 0.851\nCl 0.630 0.851 0.263\nCl 0.370 0.149 0.737\nCl 0.737 0.370 0.149\nCl 0.149 0.737 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 46.4\u00b0(0.1), 54.1\u00b0(0.23), 61.2\u00b0(0.16), 80.1\u00b0(0.12), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36522", "output": "3.39 3.39 3.39\n90 90 90\nC 0.000 0.000 0.500\nC 0.000 0.500 0.000\nC 0.500 0.000 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3AuS.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.08), 20.2\u00b0(0.29), 24.8\u00b0(1.0), 28.7\u00b0(0.72), 32.1\u00b0(0.06), 35.3\u00b0(0.16), 41.0\u00b0(0.57), 46.1\u00b0(0.07), 48.5\u00b0(0.51), 50.8\u00b0(0.2), 55.2\u00b0(0.08), 59.3\u00b0(0.09), 65.3\u00b0(0.22), 67.2\u00b0(0.27), 74.6\u00b0(0.19), 80.0\u00b0(0.16), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121313", "output": "6.23 6.23 6.23\n90 90 90\nRb 0.000 0.500 0.500\nRb 0.500 0.500 0.000\nRb 0.500 0.000 0.500\nAu 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbO2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.49), 28.3\u00b0(0.25), 29.6\u00b0(1.0), 33.0\u00b0(0.14), 33.6\u00b0(0.11), 38.2\u00b0(0.21), 44.5\u00b0(0.08), 50.2\u00b0(0.18), 51.7\u00b0(0.21), 53.2\u00b0(0.15), 59.3\u00b0(0.14), 61.7\u00b0(0.11), 74.9\u00b0(0.07), 81.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16913", "output": "3.64 3.64 10.67\n90 90 119\nSb 0.333 0.667 0.750\nSb 0.667 0.333 0.250\nO 0.667 0.333 0.425\nO 0.333 0.667 0.925\nO 0.667 0.333 0.075\nO 0.333 0.667 0.575"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCrC2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.07), 33.3\u00b0(0.24), 37.7\u00b0(1.0), 40.1\u00b0(0.18), 44.1\u00b0(0.25), 56.6\u00b0(0.32), 61.1\u00b0(0.13), 70.0\u00b0(0.14), 71.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190409", "output": "3.25 3.25 9.00\n90 90 120\nSc -0.000 0.000 0.500\nSc -0.000 0.000 -0.000\nCr 0.667 0.333 0.750\nCr 0.333 0.667 0.250\nC 0.667 0.333 0.165\nC 0.333 0.667 0.665\nC 0.667 0.333 0.335\nC 0.333 0.667 0.835"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2C3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.48), 29.3\u00b0(0.93), 32.9\u00b0(1.0), 39.1\u00b0(0.09), 54.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20199", "output": "7.46 7.46 7.46\n109 109 109\nNd 0.104 0.104 0.104\nNd -0.000 0.896 0.500\nNd 0.500 0.000 0.896\nNd -0.000 0.396 0.500\nNd 0.500 0.000 0.396\nNd 0.396 0.500 0.000\nNd 0.604 0.604 0.604\nNd 0.896 0.500 0.000\nC 0.798 0.048 0.750\nC 0.048 0.750 0.798\nC 0.750 0.798 0.048\nC 0.702 0.452 0.250\nC 0.250 0.702 0.452\nC 0.952 0.202 0.750\nC 0.202 0.750 0.952\nC 0.548 0.298 0.250\nC 0.298 0.250 0.548\nC 0.750 0.952 0.202\nC 0.250 0.548 0.298\nC 0.452 0.250 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiSnO5.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.87), 19.7\u00b0(0.25), 26.9\u00b0(1.0), 28.9\u00b0(0.61), 33.2\u00b0(0.62), 33.6\u00b0(0.56), 35.2\u00b0(0.09), 36.9\u00b0(0.33), 42.7\u00b0(0.27), 45.2\u00b0(0.14), 49.0\u00b0(0.17), 51.3\u00b0(0.27), 52.0\u00b0(0.22), 54.0\u00b0(0.23), 57.3\u00b0(0.14), 58.8\u00b0(0.1), 60.4\u00b0(0.16), 63.4\u00b0(0.1), 64.2\u00b0(0.1), 67.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10005", "output": "5.62 5.62 7.21\n103 103 106\nCa 0.838 0.162 0.250\nCa 0.162 0.838 0.750\nSi 0.819 0.181 0.750\nSi 0.181 0.819 0.250\nSn 0.500 0.500 0.000\nSn 0.500 0.500 0.500\nO 0.399 0.825 0.129\nO 0.175 0.601 0.371\nO 0.601 0.175 0.871\nO 0.825 0.399 0.629\nO 0.760 0.893 0.585\nO 0.107 0.240 0.915\nO 0.590 0.410 0.250\nO 0.410 0.590 0.750\nO 0.893 0.760 0.085\nO 0.240 0.107 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSn7.\nThe XRD pattern shows main peaks at: 23.2\u00b0(1.0), 38.3\u00b0(0.86), 45.2\u00b0(0.5), 55.3\u00b0(0.15), 60.7\u00b0(0.22), 69.2\u00b0(0.3), 74.1\u00b0(0.18), 82.0\u00b0(0.1), 86.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122628", "output": "6.65 6.65 6.65\n90 90 90\nZr 0.000 0.000 0.500\nSn 0.249 0.249 0.749\nSn 0.000 0.500 0.000\nSn 0.249 0.751 0.251\nSn 0.500 0.000 0.000\nSn 0.751 0.249 0.251\nSn 0.500 0.500 0.500\nSn 0.751 0.751 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2V2O5.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.15), 17.3\u00b0(0.13), 23.3\u00b0(0.63), 25.0\u00b0(0.4), 32.7\u00b0(0.39), 33.6\u00b0(0.53), 34.4\u00b0(1.0), 35.5\u00b0(0.17), 44.9\u00b0(0.22), 47.6\u00b0(0.38), 49.5\u00b0(0.07), 51.3\u00b0(0.24), 53.8\u00b0(0.12), 59.4\u00b0(0.08), 60.6\u00b0(0.18), 62.7\u00b0(0.09), 70.6\u00b0(0.06), 72.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145506", "output": "5.34 5.48 8.09\n109 109 90\nNa 0.605 0.131 0.209\nNa 0.397 0.868 0.790\nNa 0.107 0.577 0.210\nNa 0.896 0.422 0.791\nV 0.012 0.000 -0.002\nV 0.513 0.502 0.002\nV 0.199 0.173 0.500\nV 0.710 0.821 0.500\nO 0.380 0.417 0.712\nO 0.674 0.579 0.285\nO 0.889 0.794 0.715\nO 0.168 0.205 0.288\nO 0.251 0.240 0.978\nO 0.751 0.235 0.976\nO 0.275 0.760 0.024\nO 0.858 0.128 0.500\nO 0.774 0.762 0.022\nO 0.367 0.884 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2ZnHg.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.12), 34.2\u00b0(1.0), 40.4\u00b0(0.07), 49.2\u00b0(0.19), 61.3\u00b0(0.4), 72.1\u00b0(0.12), 82.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37348", "output": "5.24 5.24 5.24\n59 60 60\nSm 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSmO2.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 35.7\u00b0(0.74), 51.5\u00b0(0.51), 61.2\u00b0(0.45), 64.2\u00b0(0.19), 75.7\u00b0(0.07), 86.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110331", "output": "6.15 6.15 6.15\n131 131 70\nPr 0.000 0.000 0.000\nPr 0.750 0.250 0.500\nSm 0.500 0.500 0.000\nSm 0.250 0.750 0.500\nO 0.255 0.255 0.000\nO 0.495 0.995 0.500\nO 0.005 0.505 0.500\nO 0.745 0.745 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LaGe.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.13), 24.8\u00b0(0.18), 29.1\u00b0(1.0), 30.4\u00b0(0.45), 35.3\u00b0(0.09), 43.6\u00b0(0.09), 46.4\u00b0(0.37), 50.8\u00b0(0.32), 59.6\u00b0(0.13), 60.4\u00b0(0.19), 71.2\u00b0(0.23), 82.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64585", "output": "7.19 7.19 7.19\n60 60 60\nBa 0.130 0.623 0.623\nBa 0.623 0.623 0.623\nBa 0.623 0.130 0.623\nBa 0.623 0.623 0.130\nLa 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2CuRh2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.37), 31.6\u00b0(0.07), 36.2\u00b0(0.16), 37.0\u00b0(1.0), 38.0\u00b0(0.15), 45.3\u00b0(0.38), 49.4\u00b0(0.11), 50.2\u00b0(0.22), 53.5\u00b0(0.06), 59.3\u00b0(0.07), 60.5\u00b0(0.16), 65.9\u00b0(0.13), 67.9\u00b0(0.15), 78.0\u00b0(0.21), 78.7\u00b0(0.07), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186371", "output": "5.52 5.52 5.52\n137 137 61\nSi 0.620 0.620 -0.000\nSi 0.380 0.380 -0.000\nCu 0.000 0.000 -0.000\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuSe.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.43), 22.9\u00b0(0.08), 28.5\u00b0(0.32), 31.2\u00b0(0.46), 31.5\u00b0(1.0), 40.8\u00b0(0.29), 41.5\u00b0(0.19), 46.7\u00b0(0.14), 47.4\u00b0(0.24), 48.7\u00b0(0.49), 53.8\u00b0(0.12), 54.6\u00b0(0.07), 58.9\u00b0(0.14), 59.5\u00b0(0.09), 61.0\u00b0(0.16), 61.8\u00b0(0.08), 65.8\u00b0(0.08), 69.8\u00b0(0.09), 80.3\u00b0(0.08), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1423", "output": "3.74 4.56 6.47\n104 90 114\nAu 0.500 -0.000 0.500\nAu 0.000 0.000 0.000\nSe 0.841 0.681 0.268\nSe 0.159 0.319 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTa.\nThe XRD pattern shows main peaks at: 35.5\u00b0(1.0), 51.1\u00b0(0.18), 63.8\u00b0(0.36), 75.2\u00b0(0.11), 86.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128238", "output": "3.57 3.57 3.57\n90 90 90\nDy 0.500 0.500 0.500\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Ti2NbC5.\nThe XRD pattern shows main peaks at: 6.9\u00b0(1.0), 27.9\u00b0(0.07), 33.3\u00b0(0.11), 35.0\u00b0(0.65), 36.9\u00b0(0.1), 38.0\u00b0(0.05), 40.7\u00b0(0.51), 58.8\u00b0(0.17), 70.3\u00b0(0.07), 74.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110163", "output": "12.91 12.91 12.91\n13 13 13\nTa 0.900 0.900 0.900\nTa 0.498 0.498 0.498\nTi 0.099 0.099 0.099\nTi 0.701 0.701 0.701\nNb 0.302 0.302 0.302\nC 0.400 0.400 0.400\nC 0.199 0.199 0.199\nC 0.798 0.798 0.798\nC 0.002 0.002 0.002\nC 0.600 0.600 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CoTe.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 44.4\u00b0(0.18), 55.1\u00b0(0.38), 64.6\u00b0(0.12), 73.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179561", "output": "5.77 5.77 5.77\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nTe 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnSi.\nThe XRD pattern shows main peaks at: 12.0\u00b0(1.0), 33.1\u00b0(0.46), 34.2\u00b0(0.54), 36.5\u00b0(0.14), 40.4\u00b0(0.72), 45.7\u00b0(0.46), 47.4\u00b0(0.11), 49.2\u00b0(0.08), 54.8\u00b0(0.14), 57.6\u00b0(0.17), 59.9\u00b0(0.21), 66.6\u00b0(0.13), 74.1\u00b0(0.1), 77.0\u00b0(0.08), 80.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5065", "output": "3.97 3.97 7.39\n90 90 90\nCa 0.500 0.000 0.330\nCa 0.000 0.500 0.670\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nSi 0.000 0.500 0.185\nSi 0.500 0.000 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgCl3.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 24.9\u00b0(1.0), 35.5\u00b0(0.94), 39.8\u00b0(0.48), 43.8\u00b0(0.44), 51.0\u00b0(0.6), 63.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36953", "output": "5.06 5.06 5.06\n90 90 90\nK 0.000 0.998 0.988\nAg 0.500 0.498 0.488\nCl -0.000 0.498 0.488\nCl 0.500 0.498 0.988\nCl 0.500 0.998 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BIr2.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.75), 36.9\u00b0(1.0), 37.7\u00b0(0.47), 49.3\u00b0(0.94), 49.9\u00b0(0.42), 66.0\u00b0(0.1), 67.6\u00b0(0.19), 74.9\u00b0(0.12), 76.5\u00b0(0.23), 77.9\u00b0(0.21), 78.4\u00b0(0.13), 80.6\u00b0(0.05), 87.1\u00b0(0.19), 89.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183190", "output": "3.97 2.83 3.97\n69 106 110\nB 0.975 0.085 0.957\nIr 0.372 0.843 0.840\nIr 0.858 0.328 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnB.\nThe XRD pattern shows main peaks at: 12.5\u00b0(1.0), 25.2\u00b0(0.22), 29.8\u00b0(0.37), 32.5\u00b0(0.45), 38.2\u00b0(0.1), 39.5\u00b0(0.26), 42.7\u00b0(0.15), 44.7\u00b0(0.19), 49.2\u00b0(0.19), 50.2\u00b0(0.14), 58.6\u00b0(0.11), 60.9\u00b0(0.08), 63.5\u00b0(0.07), 68.0\u00b0(0.06), 69.3\u00b0(0.06), 70.3\u00b0(0.07), 71.7\u00b0(0.09), 75.2\u00b0(0.06), 76.0\u00b0(0.09), 83.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137805", "output": "2.99 2.99 7.06\n90 90 90\nLi 0.000 0.000 0.014\nSn 0.000 0.000 0.632\nB 0.000 0.000 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm5S7.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.8), 24.8\u00b0(1.0), 26.7\u00b0(0.36), 28.3\u00b0(0.42), 28.7\u00b0(0.19), 32.1\u00b0(0.35), 32.5\u00b0(0.18), 33.8\u00b0(0.45), 34.8\u00b0(0.34), 37.2\u00b0(0.15), 39.6\u00b0(0.23), 40.7\u00b0(0.23), 42.7\u00b0(0.3), 44.2\u00b0(0.25), 47.4\u00b0(0.2), 48.5\u00b0(0.29), 55.0\u00b0(0.19), 55.3\u00b0(0.19), 57.2\u00b0(0.13), 71.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142108", "output": "6.58 6.58 11.45\n76 76 33\nTm 0.000 0.000 0.000\nTm 0.112 0.112 0.579\nTm 0.888 0.888 0.421\nTm 0.300 0.300 0.812\nTm 0.700 0.700 0.188\nS 0.500 0.500 0.500\nS 0.659 0.659 0.949\nS 0.341 0.341 0.051\nS 0.959 0.959 0.785\nS 0.041 0.041 0.215\nS 0.259 0.259 0.353\nS 0.741 0.741 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCO3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.68), 24.5\u00b0(1.0), 27.4\u00b0(0.11), 33.8\u00b0(0.75), 36.7\u00b0(0.24), 41.6\u00b0(0.21), 46.2\u00b0(0.38), 47.1\u00b0(0.2), 50.3\u00b0(0.15), 50.8\u00b0(0.12), 53.7\u00b0(0.13), 55.0\u00b0(0.16), 56.6\u00b0(0.1), 57.4\u00b0(0.08), 58.7\u00b0(0.07), 59.4\u00b0(0.07), 67.0\u00b0(0.13), 69.0\u00b0(0.07), 72.1\u00b0(0.06), 74.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182693", "output": "4.42 4.42 3.29\n96 96 67\nV 0.564 0.564 0.528\nC 0.982 0.982 0.896\nO 0.844 0.844 0.612\nO 0.289 0.832 0.024\nO 0.832 0.289 0.024"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2ZnHg.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.1), 35.2\u00b0(1.0), 50.7\u00b0(0.19), 63.2\u00b0(0.37), 74.5\u00b0(0.12), 85.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110781", "output": "5.09 5.09 5.09\n60 60 60\nEr 0.250 0.250 0.250\nEr 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMn6Ge6.\nThe XRD pattern shows main peaks at: 33.2\u00b0(0.09), 35.3\u00b0(0.74), 39.1\u00b0(0.34), 41.0\u00b0(0.44), 41.9\u00b0(1.0), 44.7\u00b0(0.25), 46.9\u00b0(0.69), 49.2\u00b0(0.18), 49.5\u00b0(0.24), 53.7\u00b0(0.14), 63.3\u00b0(0.14), 65.9\u00b0(0.14), 67.9\u00b0(0.21), 73.6\u00b0(0.14), 74.6\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23760", "output": "5.09 5.09 8.10\n90 90 119\nY 0.000 0.000 0.000\nMn 0.500 0.500 0.750\nMn -0.000 0.500 0.250\nMn 0.500 -0.000 0.250\nMn 0.500 0.500 0.250\nMn -0.000 0.500 0.750\nMn 0.500 -0.000 0.750\nGe 0.667 0.333 0.000\nGe 0.000 0.000 0.346\nGe 0.000 0.000 0.654\nGe 0.667 0.333 0.500\nGe 0.333 0.667 0.500\nGe 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn7Te.\nThe XRD pattern shows main peaks at: 22.7\u00b0(1.0), 37.6\u00b0(0.78), 44.3\u00b0(0.5), 54.2\u00b0(0.14), 59.5\u00b0(0.23), 67.8\u00b0(0.3), 72.5\u00b0(0.18), 80.1\u00b0(0.09), 84.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122616", "output": "6.77 6.77 6.77\n90 90 90\nSn 0.259 0.259 0.759\nSn 0.000 0.500 0.000\nSn 0.259 0.741 0.241\nSn 0.500 0.000 0.000\nSn 0.741 0.259 0.241\nSn 0.500 0.500 0.500\nSn 0.741 0.741 0.759\nTe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCl3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.31), 21.9\u00b0(0.35), 28.6\u00b0(0.4), 29.4\u00b0(0.76), 30.0\u00b0(1.0), 30.6\u00b0(0.26), 32.7\u00b0(0.23), 34.3\u00b0(0.19), 39.3\u00b0(0.54), 41.0\u00b0(0.18), 43.0\u00b0(0.19), 44.6\u00b0(0.17), 45.8\u00b0(0.17), 50.1\u00b0(0.09), 52.4\u00b0(0.29), 55.4\u00b0(0.1), 58.9\u00b0(0.18), 62.9\u00b0(0.12), 63.9\u00b0(0.16), 71.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124289", "output": "5.85 4.22 7.09\n104 69 133\nRb 0.750 1.000 0.375\nCl 0.129 0.000 0.617\nCl 0.750 -0.000 0.875\nCl 0.371 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2BeHg.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 25.1\u00b0(0.72), 29.5\u00b0(0.86), 30.7\u00b0(0.24), 35.9\u00b0(0.52), 39.2\u00b0(0.38), 40.1\u00b0(0.82), 47.9\u00b0(0.29), 51.6\u00b0(0.2), 53.9\u00b0(0.18), 58.2\u00b0(0.15), 60.6\u00b0(0.24), 61.3\u00b0(0.13), 67.3\u00b0(0.36), 75.5\u00b0(0.12), 77.8\u00b0(0.13), 86.5\u00b0(0.08), 87.0\u00b0(0.09), 89.0\u00b0(0.09), 89.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67813", "output": "3.54 3.54 5.82\n90 90 90\nMg 0.000 0.000 0.987\nMg 0.500 0.500 0.277\nBe 0.000 0.000 0.492\nHg 0.500 0.500 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3OsC4.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.88), 16.9\u00b0(1.0), 24.4\u00b0(0.13), 24.9\u00b0(0.27), 27.8\u00b0(0.87), 30.5\u00b0(0.24), 31.7\u00b0(0.47), 32.7\u00b0(0.44), 34.1\u00b0(0.22), 35.1\u00b0(0.24), 37.7\u00b0(0.52), 40.7\u00b0(0.2), 42.6\u00b0(0.41), 44.6\u00b0(0.2), 45.4\u00b0(0.27), 47.5\u00b0(0.35), 50.0\u00b0(0.44), 57.1\u00b0(0.12), 58.2\u00b0(0.31), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149725", "output": "7.69 7.69 3.21\n90 90 136\nSc 0.500 0.500 0.000\nSc 0.178 0.822 0.000\nSc 0.822 0.178 0.000\nOs 0.000 0.000 0.000\nC 0.451 0.774 0.000\nC 0.226 0.549 0.000\nC 0.774 0.451 0.000\nC 0.549 0.226 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2H6Ru.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 26.9\u00b0(0.15), 38.4\u00b0(0.81), 45.4\u00b0(0.5), 55.5\u00b0(0.17), 61.0\u00b0(0.21), 69.5\u00b0(0.28), 74.4\u00b0(0.14), 82.4\u00b0(0.1), 87.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22688", "output": "4.68 4.68 4.68\n60 60 60\nMg 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nH 0.254 0.746 0.746\nH 0.254 0.254 0.746\nH 0.254 0.746 0.254\nH 0.746 0.254 0.254\nH 0.746 0.746 0.254\nH 0.746 0.254 0.746\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbHg.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 49.1\u00b0(0.17), 61.2\u00b0(0.37), 72.0\u00b0(0.11), 82.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20372", "output": "3.71 3.71 3.71\n90 90 90\nTb 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HNF.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.14), 27.3\u00b0(1.0), 32.0\u00b0(0.06), 33.1\u00b0(0.54), 34.5\u00b0(0.44), 35.4\u00b0(0.38), 43.4\u00b0(0.43), 44.5\u00b0(0.37), 45.2\u00b0(0.33), 56.3\u00b0(0.08), 59.5\u00b0(0.06), 61.2\u00b0(0.05), 66.9\u00b0(0.08), 67.7\u00b0(0.07), 68.2\u00b0(0.12), 70.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134752", "output": "2.92 6.07 3.27\n90 90 62\nH 0.230 -0.090 0.000\nN -0.049 0.381 0.000\nF -0.058 -0.122 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDyS2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.84), 26.3\u00b0(0.43), 27.0\u00b0(0.11), 27.5\u00b0(0.3), 31.7\u00b0(1.0), 34.6\u00b0(0.17), 41.3\u00b0(0.18), 45.1\u00b0(0.34), 45.7\u00b0(0.33), 47.9\u00b0(0.21), 55.7\u00b0(0.06), 56.7\u00b0(0.18), 66.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37172", "output": "3.97 3.97 6.99\n73 73 60\nNa 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nS 0.743 0.743 0.770\nS 0.257 0.257 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2ClO3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(1.0), 19.7\u00b0(0.14), 33.7\u00b0(0.25), 34.9\u00b0(0.8), 35.7\u00b0(0.17), 39.9\u00b0(0.12), 42.7\u00b0(0.69), 47.4\u00b0(0.1), 50.0\u00b0(0.1), 54.7\u00b0(0.18), 59.0\u00b0(0.3), 64.9\u00b0(0.09), 75.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133126", "output": "5.78 5.78 5.78\n65 65 65\nCu 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 -0.000\nCu -0.000 0.500 0.500\nCl 0.807 0.807 0.807\nCl 0.193 0.193 0.193\nO 0.734 0.332 0.734\nO 0.734 0.734 0.332\nO 0.332 0.734 0.734\nO 0.266 0.668 0.266\nO 0.266 0.266 0.668\nO 0.668 0.266 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCoP.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.11), 32.5\u00b0(0.11), 40.2\u00b0(1.0), 40.8\u00b0(0.1), 42.3\u00b0(0.7), 43.3\u00b0(0.28), 48.3\u00b0(0.54), 50.9\u00b0(0.19), 51.4\u00b0(0.11), 52.0\u00b0(0.42), 54.2\u00b0(0.17), 55.4\u00b0(0.07), 58.1\u00b0(0.06), 69.9\u00b0(0.16), 73.8\u00b0(0.16), 76.0\u00b0(0.1), 78.4\u00b0(0.16), 80.2\u00b0(0.17), 89.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133120", "output": "3.52 5.88 6.70\n90 90 90\nV 0.250 0.029 0.169\nV 0.250 0.529 0.331\nV 0.750 0.971 0.831\nV 0.750 0.471 0.669\nCo 0.250 0.143 0.562\nCo 0.250 0.643 0.938\nCo 0.750 0.857 0.438\nCo 0.750 0.357 0.062\nP 0.250 0.766 0.625\nP 0.250 0.266 0.875\nP 0.750 0.234 0.375\nP 0.750 0.734 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2FeO3.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.16), 27.6\u00b0(0.07), 33.3\u00b0(1.0), 38.0\u00b0(0.69), 38.5\u00b0(0.64), 39.4\u00b0(0.62), 55.2\u00b0(0.39), 55.9\u00b0(0.37), 56.2\u00b0(0.35), 65.7\u00b0(0.15), 66.3\u00b0(0.14), 67.6\u00b0(0.13), 69.9\u00b0(0.34), 82.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178738", "output": "7.26 3.33 7.25\n76 26 76\nCa 0.892 0.569 0.431\nCa 0.569 0.892 0.108\nFe 0.209 0.209 0.791\nO 0.392 0.075 0.925\nO 0.075 0.392 0.608\nO 0.773 0.773 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc3.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.18), 32.0\u00b0(0.24), 34.0\u00b0(0.27), 36.3\u00b0(1.0), 47.4\u00b0(0.14), 57.0\u00b0(0.15), 68.0\u00b0(0.18), 69.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110827", "output": "3.23 3.23 10.55\n90 90 119\nMg 0.333 0.667 0.500\nSc 0.667 0.333 0.758\nSc 0.333 0.667 0.000\nSc 0.667 0.333 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZrIr2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.1), 28.4\u00b0(0.45), 40.5\u00b0(1.0), 50.2\u00b0(0.14), 58.7\u00b0(0.18), 66.4\u00b0(0.17), 73.8\u00b0(0.35), 87.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39849", "output": "4.45 4.45 4.45\n60 60 60\nLi 0.250 0.250 0.250\nZr 0.750 0.750 0.750\nIr -0.000 -0.000 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2Ni2Pb.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.1), 29.3\u00b0(0.54), 34.0\u00b0(1.0), 35.3\u00b0(0.69), 37.9\u00b0(0.18), 38.9\u00b0(0.32), 45.7\u00b0(0.25), 46.5\u00b0(0.12), 50.2\u00b0(0.19), 56.8\u00b0(0.22), 59.1\u00b0(0.35), 60.8\u00b0(0.08), 64.6\u00b0(0.07), 65.3\u00b0(0.14), 70.2\u00b0(0.13), 71.1\u00b0(0.11), 77.0\u00b0(0.1), 82.7\u00b0(0.08), 83.7\u00b0(0.07), 88.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85916", "output": "3.63 3.97 7.39\n105 90 90\nHo 0.500 0.641 0.282\nHo 0.500 0.359 0.718\nNi 0.000 0.200 0.401\nNi 0.000 0.800 0.599\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2ZnPt.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.09), 36.2\u00b0(1.0), 52.1\u00b0(0.16), 65.1\u00b0(0.35), 76.9\u00b0(0.1), 88.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168484", "output": "4.96 4.96 4.96\n59 59 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 -0.000\nZn 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NbRh.\nThe XRD pattern shows main peaks at: 29.6\u00b0(0.61), 31.6\u00b0(1.0), 43.8\u00b0(0.97), 45.3\u00b0(0.45), 55.0\u00b0(0.41), 61.4\u00b0(0.08), 66.0\u00b0(0.13), 70.7\u00b0(0.2), 73.9\u00b0(0.17), 75.0\u00b0(0.15), 79.5\u00b0(0.16), 82.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187105", "output": "2.83 2.83 6.04\n90 90 90\nBe -0.000 0.000 0.799\nBe 0.000 -0.000 0.201\nNb 0.500 0.500 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGe2Pt2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.23), 33.7\u00b0(1.0), 36.0\u00b0(0.1), 40.7\u00b0(0.46), 44.7\u00b0(0.09), 46.5\u00b0(0.2), 55.4\u00b0(0.11), 58.9\u00b0(0.16), 63.3\u00b0(0.16), 69.6\u00b0(0.22), 88.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17955", "output": "4.44 4.44 5.89\n112 112 89\nNd 0.000 0.000 0.000\nGe 0.374 0.374 0.747\nGe 0.626 0.626 0.253\nPt 0.250 0.750 0.500\nPt 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSiO3.\nThe XRD pattern shows main peaks at: 35.8\u00b0(1.0), 44.2\u00b0(0.44), 51.5\u00b0(0.69), 64.3\u00b0(0.36), 75.8\u00b0(0.36), 86.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184641", "output": "3.55 3.55 3.55\n90 90 90\nTi 0.000 0.000 0.000\nSi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiOF.\nThe XRD pattern shows main peaks at: 6.9\u00b0(1.0), 34.2\u00b0(0.13), 37.7\u00b0(0.07), 42.2\u00b0(0.08), 44.6\u00b0(0.19), 64.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133679", "output": "2.87 2.87 12.82\n90 90 90\nLi 0.500 0.500 0.658\nLi 0.500 0.500 0.342\nLi 0.000 0.000 0.500\nNi 0.000 0.000 0.831\nNi 0.500 0.500 0.000\nNi 0.000 0.000 0.169\nO 0.500 0.500 0.830\nO 0.000 0.000 0.000\nO 0.500 0.500 0.170\nF 0.000 0.000 0.654\nF 0.000 0.000 0.346\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MgBe.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.31), 35.1\u00b0(1.0), 41.5\u00b0(0.13), 50.5\u00b0(0.16), 55.4\u00b0(0.05), 63.0\u00b0(0.31), 74.3\u00b0(0.09), 84.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74240", "output": "5.11 5.11 5.11\n120 120 89\nCa 0.000 0.000 0.000\nCa 0.250 0.750 0.500\nMg 0.500 0.500 0.000\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeMo4W.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.28), 24.5\u00b0(0.25), 34.9\u00b0(0.22), 41.2\u00b0(1.0), 43.1\u00b0(0.43), 55.1\u00b0(0.07), 56.6\u00b0(0.09), 62.6\u00b0(0.08), 66.9\u00b0(0.32), 73.7\u00b0(0.21), 88.2\u00b0(0.1), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75031", "output": "5.14 5.14 5.14\n60 60 60\nBe 0.000 0.000 0.000\nMo 0.123 0.626 0.626\nMo 0.626 0.626 0.626\nMo 0.626 0.123 0.626\nMo 0.626 0.626 0.123\nW 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 4.9\u00b0(0.11), 12.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28686", "output": "3.35 3.35 35.74\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.666 0.226\nMo 0.333 0.666 0.092\nMo 0.333 0.667 0.474\nMo 0.667 0.333 0.279\nW 0.667 0.334 0.658\nSe 0.334 0.667 0.705\nSe 0.667 0.334 0.427\nSe 0.667 0.334 0.521\nSe 0.333 0.667 0.611\nS 0.666 0.333 0.049\nS 0.666 0.333 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnSn4.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.67), 34.1\u00b0(1.0), 35.7\u00b0(0.73), 41.4\u00b0(0.27), 45.3\u00b0(0.19), 54.7\u00b0(0.35), 60.0\u00b0(0.35), 63.1\u00b0(0.14), 70.8\u00b0(0.11), 71.8\u00b0(0.33), 75.5\u00b0(0.07), 78.3\u00b0(0.09), 85.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70133", "output": "6.17 6.17 6.17\n60 60 60\nBe 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nSn 0.125 0.625 0.625\nSn 0.625 0.625 0.625\nSn 0.625 0.125 0.625\nSn 0.625 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAu3.\nThe XRD pattern shows main peaks at: 35.6\u00b0(1.0), 51.3\u00b0(0.19), 64.0\u00b0(0.39), 75.5\u00b0(0.12), 86.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79426", "output": "5.04 5.04 5.04\n60 60 60\nLa 0.750 0.750 0.750\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2F.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 24.5\u00b0(0.98), 25.6\u00b0(0.86), 34.5\u00b0(0.15), 35.1\u00b0(0.18), 36.4\u00b0(0.09), 41.0\u00b0(0.11), 41.5\u00b0(0.1), 42.8\u00b0(0.13), 49.8\u00b0(0.17), 50.3\u00b0(0.17), 52.5\u00b0(0.15), 55.8\u00b0(0.19), 56.2\u00b0(0.13), 57.6\u00b0(0.1), 59.7\u00b0(0.09), 64.0\u00b0(0.11), 66.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122331", "output": "4.94 4.96 8.94\n76 75 62\nV 0.000 0.000 0.000\nV 0.213 0.313 0.250\nV 0.500 0.500 0.500\nV 0.787 0.687 0.750\nO 0.227 0.622 0.121\nO 0.127 0.516 0.627\nO 0.041 0.199 0.127\nO 0.527 0.720 0.624\nO 0.473 0.280 0.376\nO 0.959 0.801 0.873\nO 0.873 0.484 0.373\nO 0.773 0.378 0.879\nF 0.269 0.869 0.377\nF 0.373 0.989 0.872\nF 0.627 0.011 0.128\nF 0.731 0.131 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2ZrBe.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.56), 27.0\u00b0(0.47), 38.6\u00b0(1.0), 45.6\u00b0(0.27), 47.7\u00b0(0.13), 55.7\u00b0(0.17), 61.2\u00b0(0.11), 62.9\u00b0(0.15), 69.8\u00b0(0.33), 74.7\u00b0(0.08), 82.7\u00b0(0.1), 87.4\u00b0(0.08), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74720", "output": "4.67 4.67 4.67\n120 120 89\nMg 0.000 0.000 0.000\nMg 0.250 0.750 0.500\nZr 0.500 0.500 0.000\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPdBr.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.05), 22.5\u00b0(1.0), 32.1\u00b0(0.45), 33.1\u00b0(0.18), 40.4\u00b0(0.44), 46.0\u00b0(0.16), 46.7\u00b0(0.26), 51.8\u00b0(0.21), 57.8\u00b0(0.15), 62.9\u00b0(0.23), 76.4\u00b0(0.07), 76.9\u00b0(0.07), 81.4\u00b0(0.05), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137871", "output": "3.94 3.94 8.13\n90 90 90\nBa 0.000 0.000 -0.003\nPd 0.000 0.000 0.673\nBr 0.000 0.000 0.362"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Ga.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.08), 37.7\u00b0(0.48), 42.3\u00b0(0.78), 46.6\u00b0(1.0), 71.2\u00b0(0.15), 74.4\u00b0(0.45), 80.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18246", "output": "4.77 4.77 4.77\n90 90 90\nV 0.500 0.250 0.000\nV 0.500 0.750 0.000\nV 0.250 0.000 0.500\nV 0.750 0.000 0.500\nV 0.000 0.500 0.250\nV 0.000 0.500 0.750\nGa 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSnF6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.05), 21.2\u00b0(0.12), 23.9\u00b0(1.0), 32.6\u00b0(0.35), 35.5\u00b0(0.15), 40.5\u00b0(0.17), 43.2\u00b0(0.16), 49.0\u00b0(0.15), 53.3\u00b0(0.31), 56.4\u00b0(0.08), 57.1\u00b0(0.17), 61.9\u00b0(0.14), 63.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105585", "output": "5.53 5.53 5.53\n54 54 54\nCo 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.100 0.397 0.750\nF 0.397 0.750 0.100\nF 0.250 0.900 0.603\nF 0.603 0.250 0.900\nF 0.900 0.603 0.250\nF 0.750 0.100 0.397"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBr3.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 25.7\u00b0(0.48), 29.8\u00b0(0.65), 31.9\u00b0(0.4), 35.3\u00b0(0.26), 39.8\u00b0(0.33), 41.4\u00b0(0.29), 44.2\u00b0(0.44), 45.4\u00b0(0.37), 51.8\u00b0(0.29), 56.5\u00b0(0.39), 66.6\u00b0(0.05), 77.2\u00b0(0.2), 84.3\u00b0(0.13), 88.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135702", "output": "6.92 6.92 2.81\n90 90 120\nAu 0.000 0.000 0.000\nBr 0.378 0.000 0.000\nBr 1.000 0.378 0.000\nBr 0.622 0.622 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTe.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.85), 34.2\u00b0(1.0), 43.1\u00b0(0.25), 44.4\u00b0(0.48), 46.4\u00b0(0.13), 53.1\u00b0(0.13), 57.2\u00b0(0.22), 63.6\u00b0(0.08), 65.2\u00b0(0.07), 66.2\u00b0(0.29), 71.7\u00b0(0.12), 75.2\u00b0(0.19), 80.9\u00b0(0.08), 81.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16292", "output": "4.08 4.08 7.82\n90 90 120\nTm 0.667 0.333 0.750\nTm 0.333 0.667 0.250\nTe 0.000 0.000 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbWO6.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 28.6\u00b0(0.38), 29.8\u00b0(0.42), 30.3\u00b0(0.43), 34.8\u00b0(0.25), 46.1\u00b0(0.07), 49.4\u00b0(0.07), 50.0\u00b0(0.24), 50.8\u00b0(0.06), 59.1\u00b0(0.12), 59.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48083", "output": "7.29 7.29 7.20\n60 119 119\nLi 0.125 0.375 0.375\nLi 0.625 0.875 0.375\nSb 0.125 0.875 0.375\nSb 0.125 0.875 0.875\nW 0.125 0.375 0.875\nW 0.625 0.875 0.875\nO 0.447 0.942 0.945\nO 0.428 0.572 0.928\nO 0.192 0.197 0.805\nO 0.803 0.808 0.190\nO 0.447 0.942 0.560\nO 0.040 0.960 0.540\nO 0.058 0.553 0.560\nO 0.803 0.808 0.805\nO 0.210 0.790 0.210\nO 0.192 0.197 0.190\nO 0.058 0.553 0.945\nO 0.822 0.178 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TiAlO5.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.45), 24.2\u00b0(0.14), 31.3\u00b0(0.34), 33.1\u00b0(0.46), 33.7\u00b0(1.0), 34.8\u00b0(0.13), 40.3\u00b0(0.09), 41.7\u00b0(0.08), 44.2\u00b0(0.29), 46.2\u00b0(0.48), 48.0\u00b0(0.14), 50.6\u00b0(0.2), 51.7\u00b0(0.08), 57.3\u00b0(0.2), 59.6\u00b0(0.24), 60.7\u00b0(0.06), 61.8\u00b0(0.08), 69.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133544", "output": "8.22 8.22 8.22\n141 139 57\nCa 0.423 0.901 0.544\nCa 0.143 0.621 0.544\nCa 0.577 0.121 0.478\nCa 0.857 0.401 0.478\nTi 0.500 0.498 0.998\nTi -0.000 0.998 0.998\nAl 0.826 0.790 0.117\nAl 0.174 0.290 0.964\nO 0.233 0.236 0.497\nO 0.767 0.264 0.003\nO 0.220 0.118 0.045\nO 0.780 0.825 0.898\nO 0.899 0.120 0.519\nO 0.427 0.325 0.045\nO 0.101 0.620 0.220\nO 0.239 0.736 0.003\nO 0.573 0.618 0.898\nO 0.761 0.764 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCrF5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.15), 21.8\u00b0(0.89), 26.1\u00b0(0.09), 27.5\u00b0(1.0), 38.9\u00b0(0.06), 43.4\u00b0(0.09), 44.4\u00b0(0.3), 48.6\u00b0(0.23), 53.0\u00b0(0.28), 53.7\u00b0(0.09), 56.6\u00b0(0.1), 67.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25799", "output": "5.54 5.54 7.52\n70 70 71\nCa 0.546 0.454 0.750\nCa 0.454 0.546 0.250\nCr 0.000 0.000 0.000\nCr -0.000 -0.000 0.500\nF 0.802 0.742 0.619\nF 0.258 0.198 0.881\nF 0.198 0.258 0.381\nF 0.742 0.802 0.119\nF 0.935 0.065 0.750\nF 0.065 0.935 0.250\nF 0.723 0.313 0.026\nF 0.687 0.277 0.474\nF 0.277 0.687 0.974\nF 0.313 0.723 0.526"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Ga2.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.44), 36.5\u00b0(1.0), 38.9\u00b0(0.48), 44.6\u00b0(0.1), 46.2\u00b0(0.06), 48.9\u00b0(0.18), 51.4\u00b0(0.1), 57.5\u00b0(0.12), 59.0\u00b0(0.09), 61.3\u00b0(0.05), 64.2\u00b0(0.21), 70.2\u00b0(0.13), 73.7\u00b0(0.06), 74.2\u00b0(0.08), 83.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30882", "output": "7.32 7.32 3.72\n90 90 90\nZr 0.000 0.000 0.000\nZr 0.500 0.500 0.000\nZr 0.677 0.177 0.500\nZr 0.177 0.323 0.500\nZr 0.823 0.677 0.500\nZr 0.323 0.823 0.500\nGa 0.876 0.376 0.000\nGa 0.376 0.124 0.000\nGa 0.624 0.876 0.000\nGa 0.124 0.624 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3MoC.\nThe XRD pattern shows main peaks at: 33.5\u00b0(0.11), 41.4\u00b0(1.0), 48.2\u00b0(0.51), 70.5\u00b0(0.32), 85.2\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188013", "output": "3.78 3.78 3.78\n90 90 90\nMo 0.500 0.500 0.500\nMn 0.000 0.500 0.000\nMn 0.000 0.000 0.500\nMn 0.500 0.000 0.000\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZr2Ir.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.58), 38.6\u00b0(1.0), 45.6\u00b0(0.28), 55.8\u00b0(0.18), 61.3\u00b0(0.13), 69.9\u00b0(0.36), 74.8\u00b0(0.09), 82.8\u00b0(0.11), 87.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38553", "output": "4.66 4.66 4.66\n60 60 60\nLi 0.750 0.750 0.750\nZr 0.000 0.000 0.000\nZr 0.500 0.500 0.500\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmB2Ru3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.07), 35.1\u00b0(0.7), 37.9\u00b0(1.0), 44.6\u00b0(0.48), 48.8\u00b0(0.09), 59.9\u00b0(0.32), 61.2\u00b0(0.09), 66.7\u00b0(0.14), 68.5\u00b0(0.19), 74.3\u00b0(0.28), 79.4\u00b0(0.15), 81.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15611", "output": "5.48 5.48 3.03\n90 90 120\nTm 0.000 0.000 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000\nRu 0.500 -0.000 0.500\nRu 0.500 0.500 0.500\nRu -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPO5.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.21), 25.1\u00b0(0.22), 28.2\u00b0(1.0), 29.0\u00b0(0.12), 35.4\u00b0(0.08), 40.7\u00b0(0.12), 44.9\u00b0(0.09), 46.1\u00b0(0.07), 51.8\u00b0(0.09), 58.4\u00b0(0.16), 60.1\u00b0(0.13), 74.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111764", "output": "5.08 5.08 7.06\n69 69 88\nV 0.000 -0.000 0.500\nV 0.000 0.000 0.000\nP 0.617 0.383 0.250\nP 0.383 0.617 0.750\nO 0.751 0.264 0.067\nO 0.264 0.751 0.567\nO 0.705 0.687 0.656\nO 0.687 0.705 0.156\nO 0.249 0.736 0.933\nO 0.736 0.249 0.433\nO 0.295 0.313 0.344\nO 0.313 0.295 0.844\nO 0.938 0.062 0.750\nO 0.062 0.938 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3Pd4.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.06), 32.2\u00b0(0.41), 35.0\u00b0(0.12), 35.9\u00b0(1.0), 37.6\u00b0(0.83), 42.4\u00b0(0.14), 46.8\u00b0(0.14), 51.0\u00b0(0.11), 52.9\u00b0(0.17), 55.4\u00b0(0.07), 64.5\u00b0(0.08), 65.6\u00b0(0.16), 67.3\u00b0(0.08), 71.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152963", "output": "7.88 7.88 7.88\n114 114 114\nTb 0.975 0.595 0.723\nTb 0.595 0.723 0.975\nTb 0.723 0.975 0.595\nTb 0.025 0.405 0.277\nTb 0.405 0.277 0.025\nTb 0.277 0.025 0.405\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.937 0.772 0.450\nPd 0.772 0.450 0.937\nPd 0.450 0.937 0.772\nPd 0.063 0.228 0.550\nPd 0.228 0.550 0.063\nPd 0.550 0.063 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmPbAu2.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 50.7\u00b0(0.17), 63.2\u00b0(0.38), 74.5\u00b0(0.11), 85.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40646", "output": "5.10 5.10 5.10\n60 60 60\nSm 0.750 0.750 0.750\nPb 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSF.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.33), 26.0\u00b0(1.0), 32.2\u00b0(0.51), 34.3\u00b0(0.12), 41.5\u00b0(0.64), 45.3\u00b0(0.37), 46.1\u00b0(0.3), 53.7\u00b0(0.3), 66.6\u00b0(0.23), 67.3\u00b0(0.09), 71.7\u00b0(0.1), 72.4\u00b0(0.06), 73.3\u00b0(0.08), 76.5\u00b0(0.09), 82.2\u00b0(0.16), 84.8\u00b0(0.06), 89.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15491", "output": "3.94 3.94 6.98\n90 90 90\nCe 0.500 0.000 0.765\nCe 0.000 0.500 0.235\nS 0.000 0.500 0.649\nS 0.500 0.000 0.351\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CdHg.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.17), 14.9\u00b0(0.12), 26.1\u00b0(1.0), 26.8\u00b0(0.85), 29.4\u00b0(0.12), 37.8\u00b0(0.74), 38.3\u00b0(0.35), 45.6\u00b0(0.11), 47.0\u00b0(0.19), 53.7\u00b0(0.27), 54.9\u00b0(0.24), 61.0\u00b0(0.17), 62.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81198", "output": "13.29 7.69 7.69\n51 30 30\nSr 0.741 -0.000 -0.000\nSr 0.259 0.000 0.000\nCd 0.000 0.000 0.000\nHg 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2CdPd2.\nThe XRD pattern shows main peaks at: 32.9\u00b0(0.1), 33.6\u00b0(0.32), 35.6\u00b0(1.0), 37.0\u00b0(0.42), 42.4\u00b0(0.06), 48.8\u00b0(0.09), 49.3\u00b0(0.19), 50.3\u00b0(0.07), 55.1\u00b0(0.15), 56.5\u00b0(0.09), 63.2\u00b0(0.18), 67.0\u00b0(0.13), 70.7\u00b0(0.17), 71.9\u00b0(0.06), 83.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21847", "output": "7.69 7.69 3.70\n90 90 90\nDy 0.329 0.829 0.500\nDy 0.829 0.671 0.500\nDy 0.171 0.329 0.500\nDy 0.671 0.171 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000\nPd 0.371 0.129 0.000\nPd 0.871 0.371 0.000\nPd 0.129 0.629 0.000\nPd 0.629 0.871 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuS.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.12), 13.0\u00b0(1.0), 16.9\u00b0(0.17), 18.4\u00b0(0.42), 21.4\u00b0(0.11), 25.4\u00b0(0.14), 26.2\u00b0(0.2), 28.6\u00b0(0.12), 29.4\u00b0(0.28), 31.4\u00b0(0.08), 34.3\u00b0(0.07), 35.4\u00b0(0.14), 36.8\u00b0(0.12), 37.4\u00b0(0.08), 37.9\u00b0(0.12), 42.0\u00b0(0.11), 42.4\u00b0(0.08), 44.6\u00b0(0.15), 48.2\u00b0(0.07), 54.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121309", "output": "6.80 6.80 8.19\n90 90 90\nRb 0.000 0.000 0.659\nAu 0.000 0.000 0.280\nS 0.000 0.000 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BO2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.38), 24.7\u00b0(0.36), 33.2\u00b0(1.0), 36.8\u00b0(0.28), 45.9\u00b0(0.32), 46.4\u00b0(0.17), 46.8\u00b0(0.16), 50.0\u00b0(0.09), 50.7\u00b0(0.08), 68.3\u00b0(0.08), 69.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114013", "output": "3.67 4.89 2.34\n91 90 47\nB 0.103 0.358 0.785\nO 0.102 0.214 0.278\nO 0.103 0.640 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnNi4Sn2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.15), 42.1\u00b0(1.0), 61.1\u00b0(0.2), 76.8\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107027", "output": "7.41 7.41 7.41\n33 33 33\nTi 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nNi 0.623 0.623 0.623\nNi 0.126 0.126 0.126\nNi 0.874 0.874 0.874\nNi 0.377 0.377 0.377\nSn 0.252 0.252 0.252\nSn 0.748 0.748 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 32.6\u00b0(0.17), 40.2\u00b0(0.41), 46.7\u00b0(0.09), 52.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175952", "output": "7.77 12.33 12.33\n36 71 71\nRb 0.559 0.687 0.188\nRb 0.934 0.812 0.313\nRb 0.684 0.062 0.563\nRb 0.434 0.311 0.813\nRb 0.309 0.936 0.439\nRb 0.809 0.437 0.938\nRb 0.059 0.186 0.688\nRb 0.184 0.561 0.064"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2AgGe.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.06), 26.6\u00b0(0.41), 38.0\u00b0(1.0), 47.0\u00b0(0.12), 54.8\u00b0(0.16), 62.0\u00b0(0.14), 68.7\u00b0(0.3), 81.3\u00b0(0.09), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157401", "output": "4.74 4.74 4.74\n60 60 60\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrGaTc.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.1), 42.3\u00b0(0.58), 42.9\u00b0(1.0), 61.4\u00b0(0.18), 63.3\u00b0(0.07), 77.8\u00b0(0.34), 79.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192982", "output": "3.02 3.02 4.90\n107 107 90\nCr 0.609 0.609 0.219\nTc 0.962 0.962 0.923\nGa 0.279 0.279 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrFe.\nThe XRD pattern shows main peaks at: 45.6\u00b0(1.0), 66.5\u00b0(0.14), 84.3\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127326", "output": "2.81 2.81 2.81\n90 90 90\nCr 0.000 0.000 0.000\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InHRh3.\nThe XRD pattern shows main peaks at: 39.0\u00b0(1.0), 45.3\u00b0(0.53), 66.0\u00b0(0.33), 79.4\u00b0(0.37), 83.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193836", "output": "4.00 4.00 4.00\n90 90 90\nH 0.000 0.000 0.000\nRh 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.29), 32.4\u00b0(1.0), 49.4\u00b0(0.19), 60.3\u00b0(0.14), 81.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93523", "output": "3.69 3.69 16.53\n90 90 119\nCa 0.333 0.667 0.843\nCa 0.000 0.000 0.649\nCa 0.333 0.667 0.175\nMg 0.000 0.000 0.009\nMg 0.333 0.667 0.485\nMg 0.000 0.000 0.340"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdFe3Sn2S8.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.3), 17.2\u00b0(0.05), 24.5\u00b0(0.35), 25.0\u00b0(0.24), 28.5\u00b0(1.0), 28.9\u00b0(0.63), 34.9\u00b0(0.6), 42.8\u00b0(0.12), 45.6\u00b0(0.31), 46.3\u00b0(0.25), 49.3\u00b0(0.21), 50.2\u00b0(0.84), 51.2\u00b0(0.22), 73.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145426", "output": "7.27 7.27 7.27\n121 118 89\nCd 0.231 0.731 0.500\nFe 0.005 0.005 0.000\nFe 0.627 0.378 0.751\nFe 0.627 0.876 0.249\nSn 0.622 0.373 0.249\nSn 0.124 0.373 0.751\nS 0.855 0.094 0.239\nS 0.855 0.616 0.761\nS 0.841 0.123 0.717\nS 0.406 0.123 0.283\nS 0.406 0.656 0.249\nS 0.406 0.157 0.751\nS 0.426 0.622 0.803\nS 0.819 0.622 0.197"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdInS.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.74), 19.8\u00b0(0.1), 23.3\u00b0(0.61), 27.3\u00b0(0.1), 28.1\u00b0(0.29), 31.5\u00b0(0.29), 33.9\u00b0(0.33), 36.9\u00b0(0.34), 37.8\u00b0(0.12), 40.5\u00b0(0.14), 42.7\u00b0(0.11), 44.6\u00b0(0.14), 45.2\u00b0(0.12), 47.0\u00b0(0.17), 47.7\u00b0(0.12), 49.2\u00b0(0.18), 50.0\u00b0(0.15), 55.6\u00b0(0.12), 60.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134468", "output": "6.35 6.35 4.76\n90 90 90\nCd 0.360 -0.000 0.000\nIn -0.021 -0.073 0.000\nS 0.057 0.341 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnCo3O8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.2\u00b0(0.23), 38.9\u00b0(0.09), 44.7\u00b0(0.34), 45.4\u00b0(0.18), 49.2\u00b0(0.07), 58.8\u00b0(0.09), 64.9\u00b0(0.09), 66.3\u00b0(0.09), 69.3\u00b0(0.07), 83.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42936", "output": "5.64 5.67 5.75\n119 90 59\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nCo -0.000 0.500 0.000\nCo 0.500 0.000 0.000\nCo 0.500 0.500 0.000\nO 0.238 0.023 0.786\nO 0.238 0.524 0.786\nO 0.272 0.464 0.200\nO 0.730 0.031 0.793\nO 0.270 0.969 0.207\nO 0.728 0.536 0.800\nO 0.762 0.476 0.214\nO 0.762 0.977 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrFeCo4.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.48), 35.5\u00b0(0.3), 41.2\u00b0(0.37), 42.6\u00b0(1.0), 46.6\u00b0(0.22), 47.6\u00b0(0.07), 59.9\u00b0(0.13), 60.7\u00b0(0.13), 63.9\u00b0(0.17), 68.6\u00b0(0.22), 75.0\u00b0(0.15), 83.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108087", "output": "5.06 5.06 3.89\n90 90 119\nPr 0.667 0.333 0.000\nFe 0.000 0.000 0.000\nCo 0.333 0.667 0.000\nCo 0.168 0.335 0.500\nCo 0.665 0.832 0.500\nCo 0.168 0.832 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMnO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.23), 23.7\u00b0(0.16), 26.1\u00b0(0.32), 31.7\u00b0(0.17), 33.4\u00b0(1.0), 33.9\u00b0(0.2), 34.3\u00b0(0.26), 39.9\u00b0(0.09), 42.1\u00b0(0.12), 43.1\u00b0(0.12), 47.4\u00b0(0.15), 48.5\u00b0(0.19), 49.0\u00b0(0.19), 53.1\u00b0(0.21), 59.0\u00b0(0.07), 60.8\u00b0(0.34), 64.4\u00b0(0.12), 70.1\u00b0(0.07), 75.4\u00b0(0.06), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91269", "output": "5.23 5.64 7.52\n90 90 90\nEr 0.979 0.077 0.250\nEr 0.521 0.577 0.250\nEr 0.021 0.923 0.750\nEr 0.479 0.423 0.750\nMn 0.500 0.000 0.000\nMn 0.000 0.500 0.000\nMn 0.000 0.500 0.500\nMn 0.500 0.000 0.500\nO 0.885 0.539 0.750\nO 0.385 0.961 0.250\nO 0.694 0.311 0.442\nO 0.694 0.311 0.058\nO 0.194 0.189 0.942\nO 0.806 0.811 0.442\nO 0.306 0.689 0.558\nO 0.306 0.689 0.942\nO 0.806 0.811 0.058\nO 0.194 0.189 0.558\nO 0.115 0.461 0.250\nO 0.615 0.039 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScIn2Pt.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.72), 25.2\u00b0(0.18), 27.3\u00b0(0.46), 33.0\u00b0(0.59), 35.0\u00b0(0.24), 36.2\u00b0(0.25), 36.6\u00b0(1.0), 40.4\u00b0(0.71), 41.0\u00b0(0.89), 42.8\u00b0(0.24), 48.4\u00b0(0.33), 50.9\u00b0(0.2), 56.8\u00b0(0.15), 64.8\u00b0(0.36), 66.2\u00b0(0.31), 67.0\u00b0(0.11), 76.1\u00b0(0.11), 76.6\u00b0(0.19), 77.8\u00b0(0.12), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156218", "output": "5.59 5.59 8.45\n90 89 140\nSc 0.562 0.438 0.250\nSc 0.438 0.562 0.750\nIn 0.866 0.134 0.046\nIn 0.866 0.134 0.454\nIn 0.134 0.866 0.546\nIn 0.134 0.866 0.954\nPt 0.257 0.743 0.250\nPt 0.743 0.257 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBe2Pd.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.6), 29.0\u00b0(1.0), 40.8\u00b0(1.0), 41.4\u00b0(0.5), 50.8\u00b0(0.46), 58.0\u00b0(0.07), 60.0\u00b0(0.16), 66.2\u00b0(0.21), 67.5\u00b0(0.18), 68.0\u00b0(0.18), 73.8\u00b0(0.15), 75.1\u00b0(0.32), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70263", "output": "3.08 3.08 6.36\n90 90 90\nY 0.500 0.500 0.500\nBe 0.000 0.000 0.825\nBe 0.000 0.000 0.175\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2ScSi2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.25), 24.3\u00b0(0.17), 27.2\u00b0(0.41), 32.0\u00b0(0.48), 34.3\u00b0(1.0), 38.9\u00b0(0.22), 41.6\u00b0(0.17), 50.4\u00b0(0.16), 51.4\u00b0(0.16), 53.1\u00b0(0.07), 55.9\u00b0(0.25), 57.4\u00b0(0.16), 58.2\u00b0(0.13), 68.2\u00b0(0.15), 68.8\u00b0(0.06), 69.6\u00b0(0.07), 71.2\u00b0(0.11), 72.9\u00b0(0.06), 79.4\u00b0(0.06), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172008", "output": "4.35 7.32 7.32\n90 90 90\nSm 0.500 0.177 0.677\nSm 0.500 0.823 0.323\nSm 0.500 0.323 0.177\nSm 0.500 0.677 0.823\nSc -0.000 -0.000 -0.000\nSc -0.000 0.500 0.500\nSi -0.000 0.620 0.120\nSi 0.000 0.380 0.880\nSi 0.000 0.880 0.620\nSi -0.000 0.120 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNF2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.31), 26.7\u00b0(0.56), 35.3\u00b0(0.59), 38.2\u00b0(1.0), 44.8\u00b0(0.2), 46.3\u00b0(0.22), 54.2\u00b0(0.24), 55.1\u00b0(0.31), 60.3\u00b0(0.09), 61.5\u00b0(0.34), 62.2\u00b0(0.1), 67.1\u00b0(0.17), 74.7\u00b0(0.18), 81.0\u00b0(0.14), 81.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114924", "output": "3.34 3.34 3.92\n90 90 90\nZn 0.500 0.500 0.750\nN 0.000 0.000 0.687\nF 0.000 0.000 0.334\nF 0.500 0.500 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGa2Ni.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.17), 25.7\u00b0(0.14), 31.9\u00b0(0.1), 35.3\u00b0(1.0), 35.9\u00b0(0.2), 38.2\u00b0(0.77), 40.0\u00b0(0.4), 43.5\u00b0(0.23), 44.5\u00b0(0.37), 46.2\u00b0(0.12), 52.7\u00b0(0.09), 54.0\u00b0(0.14), 58.6\u00b0(0.09), 61.4\u00b0(0.22), 64.0\u00b0(0.15), 67.7\u00b0(0.16), 73.3\u00b0(0.14), 76.0\u00b0(0.11), 77.8\u00b0(0.09), 78.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149970", "output": "5.18 5.18 6.94\n90 90 133\nYb 0.065 0.935 0.750\nYb 0.935 0.065 0.250\nGa 0.351 0.649 0.946\nGa 0.649 0.351 0.446\nGa 0.351 0.649 0.554\nGa 0.649 0.351 0.054\nNi 0.786 0.214 0.750\nNi 0.214 0.786 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LiCr.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.81), 28.4\u00b0(1.0), 29.7\u00b0(0.88), 34.4\u00b0(0.33), 37.6\u00b0(0.24), 45.2\u00b0(0.36), 49.5\u00b0(0.38), 51.9\u00b0(0.2), 58.0\u00b0(0.12), 58.8\u00b0(0.37), 61.7\u00b0(0.08), 63.8\u00b0(0.11), 69.3\u00b0(0.21), 72.6\u00b0(0.06), 79.7\u00b0(0.07), 80.3\u00b0(0.07), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64794", "output": "7.37 7.37 7.37\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nLi 0.000 0.000 0.000\nCr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBi3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.18), 25.2\u00b0(0.15), 31.0\u00b0(1.0), 36.0\u00b0(0.56), 40.4\u00b0(0.1), 44.5\u00b0(0.08), 51.8\u00b0(0.39), 55.2\u00b0(0.05), 61.7\u00b0(0.43), 64.7\u00b0(0.14), 76.3\u00b0(0.06), 84.7\u00b0(0.2), 87.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39921", "output": "4.99 4.99 4.99\n90 90 90\nCa 0.000 0.000 0.000\nBi 0.000 0.500 0.500\nBi 0.500 0.000 0.500\nBi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SBrCl6.\nThe XRD pattern shows main peaks at: 24.0\u00b0(1.0), 28.2\u00b0(0.09), 29.5\u00b0(0.56), 34.2\u00b0(0.94), 37.4\u00b0(0.12), 42.2\u00b0(0.39), 44.9\u00b0(0.05), 49.1\u00b0(0.58), 55.4\u00b0(0.24), 58.3\u00b0(0.15), 61.2\u00b0(0.19), 66.7\u00b0(0.25), 68.7\u00b0(0.07), 72.0\u00b0(0.08), 77.1\u00b0(0.07), 82.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38055", "output": "7.42 7.42 7.42\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nS 0.000 0.000 0.000\nBr 0.500 0.500 0.500\nCl 0.224 0.776 0.776\nCl 0.224 0.776 0.224\nCl 0.776 0.224 0.776\nCl 0.776 0.776 0.224\nCl 0.224 0.224 0.776\nCl 0.776 0.224 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2GaMo.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.08), 27.8\u00b0(0.13), 37.9\u00b0(1.0), 39.7\u00b0(0.43), 47.6\u00b0(0.06), 52.0\u00b0(0.09), 57.4\u00b0(0.14), 67.3\u00b0(0.19), 70.8\u00b0(0.3), 81.1\u00b0(0.1), 88.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187202", "output": "3.52 4.54 4.54\n90 90 90\nMo 0.500 0.500 0.500\nHf 0.000 0.000 0.500\nHf 0.000 0.500 0.000\nGa 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnRh2Pt.\nThe XRD pattern shows main peaks at: 39.1\u00b0(1.0), 44.8\u00b0(0.34), 46.7\u00b0(0.13), 65.2\u00b0(0.11), 66.7\u00b0(0.2), 78.7\u00b0(0.26), 81.6\u00b0(0.12), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192382", "output": "3.89 4.05 4.05\n90 90 90\nRh -0.000 0.000 0.500\nRh 0.000 0.500 0.000\nSn 0.500 0.500 0.500\nPt 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VCrO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 35.7\u00b0(0.29), 36.4\u00b0(0.14), 37.4\u00b0(0.11), 43.4\u00b0(0.61), 44.1\u00b0(0.28), 47.7\u00b0(0.09), 57.4\u00b0(0.1), 62.7\u00b0(0.08), 63.3\u00b0(0.2), 64.0\u00b0(0.14), 67.1\u00b0(0.05), 79.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120690", "output": "5.88 5.88 5.01\n73 73 60\nLi 0.120 0.375 0.753\nLi 0.625 0.880 0.747\nLi 0.375 0.120 0.253\nLi 0.880 0.625 0.247\nV 0.617 0.383 0.750\nV 0.383 0.617 0.250\nCr 0.121 0.879 0.750\nCr 0.879 0.121 0.250\nO 0.484 0.748 0.510\nO 0.988 0.238 0.510\nO 0.238 0.988 0.010\nO 0.516 0.252 0.490\nO 0.012 0.762 0.490\nO 0.252 0.516 0.990\nO 0.748 0.484 0.010\nO 0.762 0.012 0.990"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPO2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.62), 29.9\u00b0(0.18), 30.7\u00b0(0.6), 33.8\u00b0(1.0), 42.9\u00b0(0.75), 43.4\u00b0(0.41), 45.7\u00b0(0.14), 53.6\u00b0(0.41), 56.6\u00b0(0.32), 62.2\u00b0(0.22), 63.9\u00b0(0.05), 65.3\u00b0(0.05), 71.0\u00b0(0.18), 72.2\u00b0(0.1), 72.7\u00b0(0.25), 78.9\u00b0(0.11), 80.1\u00b0(0.12), 89.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184523", "output": "2.98 2.98 5.82\n90 90 90\nZn 0.500 0.500 0.520\nP 0.000 -0.000 0.071\nO 0.000 -0.000 0.348\nO 0.500 0.500 0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZrRu2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.07), 39.2\u00b0(1.0), 56.6\u00b0(0.17), 71.0\u00b0(0.34), 84.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192101", "output": "3.25 3.25 6.51\n90 90 90\nRu 0.000 -0.000 0.753\nRu -0.000 0.000 0.247\nHf 0.500 0.500 -0.000\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnO4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.14), 22.3\u00b0(1.0), 24.1\u00b0(0.57), 25.2\u00b0(0.1), 30.9\u00b0(0.23), 31.4\u00b0(0.54), 34.7\u00b0(0.25), 37.3\u00b0(0.07), 39.5\u00b0(0.18), 43.7\u00b0(0.08), 45.5\u00b0(0.05), 49.3\u00b0(0.09), 50.1\u00b0(0.08), 51.6\u00b0(0.08), 52.5\u00b0(0.12), 55.2\u00b0(0.06), 57.4\u00b0(0.07), 59.3\u00b0(0.27), 63.7\u00b0(0.06), 64.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119547", "output": "5.22 5.22 7.08\n90 90 112\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nMn 0.372 0.628 0.750\nMn 0.628 0.372 0.250\nO 0.291 0.250 0.250\nO 0.250 0.291 0.750\nO 0.266 0.734 0.563\nO 0.734 0.266 0.063\nO 0.734 0.266 0.437\nO 0.266 0.734 0.937\nO 0.750 0.709 0.250\nO 0.709 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCr2W.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.14), 29.2\u00b0(0.28), 41.8\u00b0(1.0), 49.4\u00b0(0.07), 51.8\u00b0(0.07), 60.5\u00b0(0.18), 68.6\u00b0(0.11), 76.2\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157198", "output": "4.33 4.33 4.33\n60 60 60\nNb 0.250 0.250 0.250\nCr 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiTeO2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.27), 25.8\u00b0(0.16), 33.4\u00b0(1.0), 36.8\u00b0(0.94), 42.6\u00b0(0.16), 50.2\u00b0(0.42), 53.0\u00b0(0.3), 57.3\u00b0(0.21), 64.1\u00b0(0.33), 70.1\u00b0(0.11), 76.0\u00b0(0.21), 77.6\u00b0(0.1), 78.3\u00b0(0.09), 87.8\u00b0(0.07), 89.1\u00b0(0.07), 89.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184392", "output": "3.45 3.45 4.27\n90 90 90\nNi 0.500 0.500 0.581\nTe -0.000 -0.000 0.947\nO -0.000 -0.000 0.398\nO 0.500 0.500 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTaPt.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.84), 39.5\u00b0(1.0), 46.7\u00b0(0.42), 57.2\u00b0(0.16), 62.8\u00b0(0.18), 71.7\u00b0(0.36), 76.8\u00b0(0.14), 85.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51119", "output": "4.56 4.56 4.56\n60 60 60\nK 0.000 0.000 0.000\nTa 0.750 0.750 0.750\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb5Mg.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.12), 18.7\u00b0(0.08), 29.1\u00b0(0.21), 29.8\u00b0(0.16), 32.0\u00b0(0.38), 33.3\u00b0(1.0), 33.9\u00b0(0.45), 43.8\u00b0(0.14), 44.3\u00b0(0.11), 51.3\u00b0(0.1), 52.4\u00b0(0.17), 57.9\u00b0(0.22), 61.7\u00b0(0.11), 62.8\u00b0(0.31), 70.0\u00b0(0.05), 81.3\u00b0(0.07), 85.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101615", "output": "9.18 9.18 5.59\n90 90 157\nTb 0.003 0.997 0.000\nTb 0.672 0.328 0.000\nTb 0.333 0.667 0.000\nTb 0.554 0.446 0.500\nTb 0.884 0.116 0.500\nMg 0.221 0.779 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4ZnO8.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.88), 19.0\u00b0(0.35), 21.6\u00b0(0.21), 30.0\u00b0(0.09), 31.5\u00b0(0.09), 36.0\u00b0(0.13), 37.0\u00b0(0.19), 38.5\u00b0(0.26), 44.1\u00b0(1.0), 57.1\u00b0(0.13), 62.4\u00b0(0.26), 65.8\u00b0(0.27), 82.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10858", "output": "5.97 5.97 5.97\n56 56 56\nMn 0.500 1.000 0.500\nMn 1.000 0.500 0.500\nMn 0.500 0.500 0.000\nMn 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nO 0.758 0.274 0.758\nO 0.242 0.242 0.726\nO 0.242 0.726 0.242\nO 0.726 0.242 0.242\nO 0.268 0.268 0.268\nO 0.732 0.732 0.732\nO 0.274 0.758 0.758\nO 0.758 0.758 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSeBr.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.75), 36.4\u00b0(0.97), 45.6\u00b0(1.0), 54.6\u00b0(0.1), 65.5\u00b0(0.16), 67.4\u00b0(0.3), 72.0\u00b0(0.23), 77.3\u00b0(0.1), 83.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138320", "output": "4.94 4.94 3.36\n90 90 120\nMn 0.333 0.667 0.000\nSe 0.667 0.333 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBPd3.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.13), 29.4\u00b0(0.07), 36.2\u00b0(1.0), 42.1\u00b0(0.49), 47.3\u00b0(0.06), 61.0\u00b0(0.34), 73.0\u00b0(0.34), 76.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105311", "output": "4.30 4.30 4.30\n90 90 90\nCa 0.500 0.500 0.500\nB 0.000 0.000 0.000\nPd 0.500 0.000 0.000\nPd 0.000 0.500 0.000\nPd 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPbO3.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.14), 29.9\u00b0(1.0), 42.8\u00b0(0.27), 48.2\u00b0(0.07), 53.1\u00b0(0.41), 62.2\u00b0(0.18), 70.5\u00b0(0.18), 78.5\u00b0(0.06), 86.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179251", "output": "4.22 4.22 4.22\n90 90 90\nCd 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Mg.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.17), 24.9\u00b0(0.33), 26.3\u00b0(0.11), 31.2\u00b0(1.0), 34.2\u00b0(0.41), 40.0\u00b0(0.11), 43.7\u00b0(0.12), 49.2\u00b0(0.15), 53.6\u00b0(0.24), 59.4\u00b0(0.33), 65.1\u00b0(0.1), 67.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109580", "output": "7.26 7.26 7.41\n75 75 29\nNd 0.842 0.842 0.579\nNd 0.158 0.158 0.421\nNd 0.841 0.841 0.079\nNd 0.159 0.159 0.921\nMg 0.500 0.500 0.750\nMg 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlZn2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.38), 31.3\u00b0(0.32), 38.6\u00b0(1.0), 44.6\u00b0(0.15), 45.1\u00b0(0.29), 50.3\u00b0(0.08), 50.7\u00b0(0.08), 55.9\u00b0(0.12), 65.2\u00b0(0.2), 69.8\u00b0(0.07), 78.1\u00b0(0.12), 78.8\u00b0(0.24), 82.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189066", "output": "4.07 4.02 4.02\n90 90 90\nZn 0.000 -0.000 0.500\nZn -0.000 0.500 0.000\nHf 0.500 0.000 0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsSI.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.16), 25.9\u00b0(0.67), 37.0\u00b0(1.0), 43.7\u00b0(0.07), 45.7\u00b0(0.2), 53.3\u00b0(0.17), 60.2\u00b0(0.26), 66.6\u00b0(0.34), 78.7\u00b0(0.11), 84.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118864", "output": "4.86 4.86 4.86\n60 60 60\nAs 0.000 0.000 0.000\nS 0.250 0.250 0.250\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRu.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.17), 37.7\u00b0(0.34), 43.7\u00b0(1.0), 58.8\u00b0(0.17), 68.1\u00b0(0.16), 79.9\u00b0(0.16), 84.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128211", "output": "2.75 2.75 4.17\n90 90 119\nV 0.667 0.333 0.750\nRu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlS.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 49.6\u00b0(0.7), 61.8\u00b0(0.28), 72.5\u00b0(0.09), 82.9\u00b0(0.21), 83.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139545", "output": "3.69 3.69 5.18\n90 90 90\nAl 0.000 0.000 0.750\nAl 0.500 0.500 0.250\nS 0.000 0.000 0.250\nS 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2GePd.\nThe XRD pattern shows main peaks at: 25.4\u00b0(1.0), 42.1\u00b0(0.92), 49.9\u00b0(0.46), 61.1\u00b0(0.16), 77.0\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105457", "output": "4.29 4.29 4.29\n60 60 60\nLi 0.500 0.500 0.500\nLi 0.750 0.750 0.750\nGe 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 45.1\u00b0(0.69), 56.1\u00b0(0.24), 65.7\u00b0(0.11), 74.7\u00b0(0.32), 83.3\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25331", "output": "2.84 2.84 2.84\n90 90 90\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAs2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.35), 31.0\u00b0(0.47), 35.6\u00b0(1.0), 37.3\u00b0(0.15), 47.9\u00b0(0.83), 63.9\u00b0(0.18), 64.5\u00b0(0.06), 72.7\u00b0(0.24), 75.3\u00b0(0.11), 75.9\u00b0(0.22), 83.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136975", "output": "5.05 5.05 2.89\n90 90 120\nMg 0.000 0.000 0.000\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcCe3.\nThe XRD pattern shows main peaks at: 31.1\u00b0(1.0), 36.0\u00b0(0.39), 51.9\u00b0(0.32), 61.7\u00b0(0.31), 64.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104556", "output": "6.09 6.09 6.09\n131 131 70\nAc 0.000 0.000 0.000\nCe 0.750 0.250 0.500\nCe 0.250 0.750 0.500\nCe 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er4Ga12Ni.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.11), 29.6\u00b0(0.26), 36.5\u00b0(1.0), 42.4\u00b0(0.58), 61.5\u00b0(0.34), 73.7\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145128", "output": "7.38 7.38 7.38\n109 109 109\nEr 0.000 0.000 0.500\nEr 0.000 0.500 -0.000\nEr 0.500 0.000 -0.000\nEr 0.500 0.500 0.500\nGa 0.713 -0.000 0.713\nGa 0.287 0.287 0.000\nGa 0.000 0.287 0.287\nGa 0.287 0.000 0.287\nGa 0.713 0.713 -0.000\nGa 0.250 0.750 0.500\nGa -0.000 0.713 0.713\nGa 0.250 0.500 0.750\nGa 0.500 0.250 0.750\nGa 0.750 0.500 0.250\nGa 0.750 0.250 0.500\nGa 0.500 0.750 0.250\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrFeSb4.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 31.2\u00b0(0.42), 33.0\u00b0(0.27), 34.0\u00b0(0.93), 40.6\u00b0(0.06), 43.3\u00b0(0.5), 48.0\u00b0(0.21), 49.4\u00b0(0.41), 51.9\u00b0(0.07), 54.2\u00b0(0.1), 56.2\u00b0(0.15), 61.4\u00b0(0.05), 63.8\u00b0(0.1), 64.4\u00b0(0.06), 65.4\u00b0(0.22), 76.0\u00b0(0.14), 77.0\u00b0(0.1), 78.8\u00b0(0.11), 80.7\u00b0(0.11), 87.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101731", "output": "3.27 5.93 6.71\n89 90 90\nCr 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nSb 0.500 0.301 0.866\nSb 0.500 0.699 0.134\nSb 0.000 0.819 0.651\nSb 0.000 0.181 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNiGe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.42), 41.4\u00b0(1.0), 49.0\u00b0(0.19), 60.0\u00b0(0.16), 75.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40777", "output": "4.36 4.36 4.36\n60 59 59\nZr 0.250 0.250 0.250\nNi 0.500 0.500 0.500\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSO3.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.15), 20.3\u00b0(0.32), 22.3\u00b0(1.0), 23.8\u00b0(0.15), 24.6\u00b0(0.15), 26.1\u00b0(0.14), 30.6\u00b0(0.17), 32.1\u00b0(0.66), 32.5\u00b0(0.36), 33.1\u00b0(0.34), 34.4\u00b0(0.44), 36.8\u00b0(0.27), 40.3\u00b0(0.28), 44.0\u00b0(0.13), 45.5\u00b0(0.14), 48.3\u00b0(0.13), 51.2\u00b0(0.15), 52.5\u00b0(0.11), 53.8\u00b0(0.28), 54.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27535", "output": "4.48 8.76 7.24\n90 93 90\nCd 0.767 0.707 0.516\nCd 0.233 0.207 0.984\nCd 0.233 0.293 0.484\nCd 0.767 0.793 0.016\nS 0.261 0.575 0.790\nS 0.739 0.075 0.710\nS 0.739 0.425 0.210\nS 0.261 0.925 0.290\nO 0.711 0.367 0.412\nO 0.289 0.867 0.088\nO 0.927 0.896 0.315\nO 0.073 0.396 0.185\nO 0.073 0.104 0.685\nO 0.293 0.400 0.770\nO 0.707 0.600 0.230\nO 0.293 0.100 0.270\nO 0.711 0.133 0.912\nO 0.707 0.900 0.730\nO 0.927 0.604 0.815\nO 0.289 0.633 0.588"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdP.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.67), 30.0\u00b0(1.0), 43.0\u00b0(0.88), 50.9\u00b0(0.34), 53.3\u00b0(0.25), 62.4\u00b0(0.13), 70.8\u00b0(0.32), 78.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16309", "output": "4.21 4.21 4.21\n60 59 60\nLi 0.250 0.250 0.250\nCd 0.500 0.500 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSbO4.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.17), 26.7\u00b0(0.75), 27.7\u00b0(0.7), 34.8\u00b0(1.0), 38.9\u00b0(0.27), 39.6\u00b0(0.13), 44.3\u00b0(0.07), 52.6\u00b0(0.44), 53.7\u00b0(0.43), 55.1\u00b0(0.11), 57.2\u00b0(0.11), 59.5\u00b0(0.12), 62.7\u00b0(0.1), 64.2\u00b0(0.1), 66.4\u00b0(0.1), 66.8\u00b0(0.1), 67.7\u00b0(0.28), 73.4\u00b0(0.09), 79.6\u00b0(0.09), 82.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101719", "output": "4.64 4.64 3.11\n90 90 91\nGa 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nO 0.195 0.805 0.500\nO 0.805 0.195 0.500\nO 0.307 0.307 0.000\nO 0.693 0.693 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSb.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 41.2\u00b0(0.73), 51.0\u00b0(0.28), 59.6\u00b0(0.12), 67.5\u00b0(0.33), 75.0\u00b0(0.26), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16282", "output": "4.39 4.39 4.39\n59 59 60\nSn 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc2NiMo.\nThe XRD pattern shows main peaks at: 41.1\u00b0(1.0), 47.7\u00b0(0.33), 70.0\u00b0(0.2), 84.3\u00b0(0.24), 84.7\u00b0(0.12), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188364", "output": "3.81 3.81 3.79\n90 90 90\nNi -0.000 0.500 0.500\nMo 0.500 0.000 0.500\nTc -0.000 0.000 0.000\nTc 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2CuPd.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.12), 37.1\u00b0(1.0), 53.5\u00b0(0.16), 66.9\u00b0(0.33), 79.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37381", "output": "4.85 4.85 4.85\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcP.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.15), 31.0\u00b0(0.75), 43.8\u00b0(1.0), 55.1\u00b0(0.31), 62.7\u00b0(0.07), 64.1\u00b0(0.12), 64.5\u00b0(0.09), 71.6\u00b0(0.12), 72.9\u00b0(0.21), 88.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124199", "output": "3.33 3.33 2.96\n90 90 120\nTc 0.333 0.667 0.750\nP 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScPdRh.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.06), 38.7\u00b0(1.0), 55.9\u00b0(0.16), 70.0\u00b0(0.31), 83.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187432", "output": "4.65 4.65 4.65\n60 60 60\nSc 0.250 0.250 0.250\nRh 0.500 0.500 0.500\nZr 0.750 0.750 0.750\nPd -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaI3.\nThe XRD pattern shows main peaks at: 7.8\u00b0(0.55), 15.6\u00b0(0.08), 23.4\u00b0(0.08), 26.4\u00b0(0.62), 27.6\u00b0(0.07), 31.4\u00b0(0.15), 33.1\u00b0(1.0), 35.6\u00b0(0.05), 37.6\u00b0(0.24), 39.6\u00b0(0.05), 41.5\u00b0(0.14), 43.3\u00b0(0.14), 48.2\u00b0(0.07), 51.0\u00b0(0.32), 52.9\u00b0(0.09), 54.4\u00b0(0.08), 60.1\u00b0(0.12), 79.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124522", "output": "3.79 3.79 11.39\n90 90 125\nTa 0.250 0.250 0.125\nI 0.250 0.250 0.625\nI 0.750 0.750 0.318\nI 0.750 0.750 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrPt.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.15), 37.9\u00b0(1.0), 54.7\u00b0(0.18), 61.9\u00b0(0.06), 68.5\u00b0(0.36), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16610", "output": "3.35 3.35 3.35\n90 90 90\nZr 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFeCoAs.\nThe XRD pattern shows main peaks at: 44.4\u00b0(1.0), 64.5\u00b0(0.15), 81.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79586", "output": "4.08 4.08 4.08\n60 60 60\nV 0.500 0.500 0.500\nFe 0.750 0.750 0.750\nCo 0.250 0.250 0.250\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnB.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 26.7\u00b0(0.05), 29.5\u00b0(0.22), 37.7\u00b0(0.43), 42.8\u00b0(0.29), 44.7\u00b0(0.35), 48.0\u00b0(0.3), 48.9\u00b0(0.14), 55.0\u00b0(0.21), 58.7\u00b0(0.08), 62.8\u00b0(0.19), 75.9\u00b0(0.12), 79.4\u00b0(0.06), 81.4\u00b0(0.06), 88.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54509", "output": "6.68 6.68 3.96\n90 90 90\nMn 0.131 0.369 0.131\nMn 0.369 0.131 0.369\nMn 0.131 0.631 0.631\nMn 0.631 0.131 0.869\nMn 0.869 0.631 0.131\nMn 0.369 0.869 0.869\nMn 0.869 0.369 0.631\nMn 0.631 0.869 0.369\nB 0.323 0.823 0.372\nB 0.823 0.323 0.128\nB 0.177 0.677 0.128\nB 0.823 0.677 0.628\nB 0.677 0.823 0.872\nB 0.323 0.177 0.872\nB 0.177 0.323 0.628\nB 0.677 0.177 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSb2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.18), 30.5\u00b0(0.25), 32.1\u00b0(1.0), 33.6\u00b0(0.79), 35.0\u00b0(0.14), 42.9\u00b0(0.08), 44.1\u00b0(0.27), 45.3\u00b0(0.1), 50.1\u00b0(0.37), 51.0\u00b0(0.14), 53.2\u00b0(0.17), 57.2\u00b0(0.08), 60.7\u00b0(0.05), 63.5\u00b0(0.16), 67.2\u00b0(0.11), 81.8\u00b0(0.11), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57879", "output": "6.55 6.43 6.58\n90 116 90\nCo 0.268 0.000 0.279\nCo 0.732 0.500 0.221\nCo 0.732 1.000 0.721\nCo 0.268 0.500 0.779\nSb 0.349 0.644 0.164\nSb 0.651 0.144 0.336\nSb 0.651 0.356 0.836\nSb 0.349 0.856 0.664\nSb 0.147 0.359 0.368\nSb 0.853 0.859 0.132\nSb 0.853 0.641 0.632\nSb 0.147 0.141 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbPt.\nThe XRD pattern shows main peaks at: 22.4\u00b0(1.0), 29.0\u00b0(0.64), 36.9\u00b0(0.61), 39.3\u00b0(0.9), 45.7\u00b0(0.15), 49.6\u00b0(0.8), 55.0\u00b0(0.21), 60.1\u00b0(0.09), 61.8\u00b0(0.13), 65.0\u00b0(0.1), 69.7\u00b0(0.19), 71.2\u00b0(0.16), 74.2\u00b0(0.28), 78.6\u00b0(0.25), 84.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180733", "output": "4.59 4.59 3.08\n90 90 120\nLi -0.000 -0.000 0.000\nSb 0.667 0.333 0.500\nPt 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyPb3.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 36.9\u00b0(0.52), 53.2\u00b0(0.38), 63.4\u00b0(0.41), 66.5\u00b0(0.13), 78.6\u00b0(0.06), 87.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126378", "output": "4.87 4.87 4.87\n90 90 90\nDy 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCdBr3.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.21), 14.7\u00b0(0.15), 19.5\u00b0(0.06), 23.7\u00b0(0.17), 25.5\u00b0(0.1), 28.3\u00b0(0.1), 28.8\u00b0(0.77), 29.7\u00b0(0.27), 30.1\u00b0(0.37), 30.6\u00b0(1.0), 35.6\u00b0(0.3), 36.6\u00b0(0.1), 37.4\u00b0(0.1), 42.0\u00b0(0.14), 42.6\u00b0(0.64), 45.5\u00b0(0.12), 47.4\u00b0(0.12), 53.0\u00b0(0.16), 61.4\u00b0(0.1), 70.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55943", "output": "4.24 9.43 15.66\n90 90 90\nRb 0.750 0.573 0.827\nRb 0.250 0.427 0.173\nRb 0.750 0.073 0.673\nRb 0.250 0.927 0.327\nCd 0.750 0.835 0.058\nCd 0.250 0.165 0.942\nCd 0.750 0.335 0.442\nCd 0.250 0.665 0.558\nBr 0.250 0.028 0.103\nBr 0.750 0.972 0.897\nBr 0.250 0.666 0.995\nBr 0.750 0.334 0.005\nBr 0.250 0.166 0.505\nBr 0.250 0.288 0.788\nBr 0.250 0.788 0.712\nBr 0.750 0.212 0.288\nBr 0.750 0.472 0.603\nBr 0.750 0.712 0.212\nBr 0.750 0.834 0.495\nBr 0.250 0.528 0.397"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2GaAg.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.53), 23.7\u00b0(0.54), 24.8\u00b0(0.15), 30.6\u00b0(0.96), 31.9\u00b0(0.13), 32.8\u00b0(0.27), 37.4\u00b0(0.6), 38.2\u00b0(1.0), 38.6\u00b0(0.36), 42.0\u00b0(0.09), 45.6\u00b0(0.24), 51.6\u00b0(0.15), 52.7\u00b0(0.1), 60.4\u00b0(0.25), 61.2\u00b0(0.18), 62.4\u00b0(0.18), 65.0\u00b0(0.1), 69.7\u00b0(0.16), 75.9\u00b0(0.19), 79.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100030", "output": "5.96 5.96 4.66\n90 90 140\nCa 0.357 0.643 0.000\nCa 0.645 0.355 0.500\nGa 0.928 0.072 0.500\nAg 0.069 0.931 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAgS.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.7), 30.0\u00b0(0.19), 30.7\u00b0(1.0), 32.0\u00b0(0.95), 33.4\u00b0(0.38), 37.6\u00b0(0.6), 43.0\u00b0(0.53), 49.7\u00b0(0.23), 50.2\u00b0(0.15), 53.7\u00b0(0.41), 55.1\u00b0(0.26), 55.5\u00b0(0.34), 61.6\u00b0(0.14), 62.4\u00b0(0.18), 68.2\u00b0(0.12), 71.9\u00b0(0.18), 72.6\u00b0(0.17), 75.1\u00b0(0.14), 78.1\u00b0(0.14), 87.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159836", "output": "4.21 4.21 8.06\n90 90 90\nTl 0.500 0.000 0.347\nTl 0.000 0.500 0.653\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nS 0.000 0.500 0.210\nS 0.500 0.000 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiSnF6.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.09), 24.0\u00b0(1.0), 32.8\u00b0(0.36), 35.5\u00b0(0.16), 40.6\u00b0(0.16), 43.3\u00b0(0.15), 49.1\u00b0(0.16), 53.5\u00b0(0.3), 56.7\u00b0(0.07), 57.2\u00b0(0.17), 62.0\u00b0(0.12), 63.8\u00b0(0.13), 68.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22617", "output": "5.50 5.50 5.50\n54 54 54\nNi 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.254 0.891 0.605\nF 0.891 0.605 0.254\nF 0.395 0.746 0.109\nF 0.109 0.395 0.746\nF 0.746 0.109 0.395\nF 0.605 0.254 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCrO2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.66), 31.7\u00b0(0.26), 34.4\u00b0(0.23), 36.2\u00b0(1.0), 45.5\u00b0(0.46), 47.5\u00b0(0.44), 48.9\u00b0(0.2), 52.7\u00b0(0.1), 58.3\u00b0(0.22), 62.9\u00b0(0.13), 66.3\u00b0(0.14), 69.0\u00b0(0.08), 72.1\u00b0(0.15), 75.4\u00b0(0.05), 76.9\u00b0(0.1), 78.0\u00b0(0.21), 81.4\u00b0(0.11), 85.6\u00b0(0.16), 89.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183792", "output": "2.82 2.82 5.21\n90 90 90\nTa 0.500 0.500 0.614\nCr 0.000 -0.000 0.995\nO 0.000 -0.000 0.391\nO 0.500 0.500 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZrC2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.11), 26.9\u00b0(0.09), 33.2\u00b0(1.0), 38.5\u00b0(0.73), 43.2\u00b0(0.06), 55.5\u00b0(0.48), 66.2\u00b0(0.45), 69.6\u00b0(0.17), 82.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188233", "output": "3.31 3.31 4.68\n90 90 90\nC 0.000 -0.000 0.500\nC 0.500 0.500 -0.000\nHf 0.000 -0.000 -0.000\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MnPt.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.52), 21.0\u00b0(0.49), 34.1\u00b0(0.27), 38.3\u00b0(1.0), 42.9\u00b0(0.32), 44.0\u00b0(0.14), 55.0\u00b0(0.71), 59.6\u00b0(0.12), 69.0\u00b0(0.13), 81.6\u00b0(0.22), 82.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77506", "output": "9.48 5.47 5.47\n28 29 29\nTi 0.769 -0.000 0.000\nTi 0.231 0.000 -0.000\nMn 0.000 0.000 0.000\nPt 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SbO2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.05), 31.1\u00b0(1.0), 33.3\u00b0(0.33), 41.3\u00b0(0.09), 47.7\u00b0(0.16), 54.0\u00b0(0.24), 58.1\u00b0(0.35), 64.9\u00b0(0.11), 68.9\u00b0(0.1), 69.8\u00b0(0.05), 78.4\u00b0(0.07), 79.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102768", "output": "7.10 7.10 7.10\n148 148 44\nEr 0.334 0.349 0.015\nEr 0.666 0.681 0.015\nSb -0.000 0.015 0.015\nO 0.750 0.265 0.515\nO 0.250 0.765 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VF4.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.95), 21.0\u00b0(0.68), 21.6\u00b0(0.85), 31.0\u00b0(0.4), 35.2\u00b0(0.11), 36.2\u00b0(0.12), 40.9\u00b0(1.0), 42.8\u00b0(0.31), 50.2\u00b0(0.08), 54.1\u00b0(0.11), 55.1\u00b0(0.26), 55.9\u00b0(0.17), 57.8\u00b0(0.08), 59.1\u00b0(0.12), 60.7\u00b0(0.15), 66.9\u00b0(0.18), 70.0\u00b0(0.07), 77.1\u00b0(0.08), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48952", "output": "3.05 4.72 8.91\n91 89 89\nV 0.750 0.762 0.255\nV 0.250 0.263 0.755\nF 0.250 0.970 0.872\nF 0.250 0.923 0.367\nF 0.250 0.556 0.639\nF 0.250 0.601 0.143\nF 0.750 0.469 0.372\nF 0.750 0.423 0.867\nF 0.750 0.055 0.139\nF 0.750 0.102 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy6FeSb2.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.78), 33.5\u00b0(1.0), 38.1\u00b0(0.19), 40.3\u00b0(0.22), 44.3\u00b0(0.2), 51.6\u00b0(0.15), 56.6\u00b0(0.24), 59.8\u00b0(0.1), 61.4\u00b0(0.19), 64.5\u00b0(0.11), 73.2\u00b0(0.07), 74.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15332", "output": "8.18 8.18 4.09\n90 90 120\nDy 0.234 0.234 0.000\nDy 0.766 0.000 0.000\nDy 0.000 0.766 0.000\nDy 0.601 0.601 0.500\nDy 0.399 -0.000 0.500\nDy -0.000 0.399 0.500\nFe 0.000 0.000 0.500\nSb 0.333 0.667 0.000\nSb 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2Te3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.09), 27.8\u00b0(0.84), 28.3\u00b0(0.99), 28.9\u00b0(1.0), 34.1\u00b0(0.34), 35.6\u00b0(0.4), 37.1\u00b0(0.4), 41.9\u00b0(0.34), 44.1\u00b0(0.3), 45.3\u00b0(0.15), 46.2\u00b0(0.31), 48.6\u00b0(0.19), 51.0\u00b0(0.34), 57.2\u00b0(0.26), 61.3\u00b0(0.07), 63.4\u00b0(0.11), 66.1\u00b0(0.14), 68.7\u00b0(0.08), 73.5\u00b0(0.07), 79.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151319", "output": "8.10 8.10 10.05\n84 84 30\nSb 0.980 0.980 0.785\nSb 0.020 0.020 0.215\nSb 0.233 0.233 0.811\nSb 0.767 0.767 0.189\nTe 0.829 0.829 0.636\nTe 0.171 0.171 0.364\nTe 0.427 0.427 0.366\nTe 0.573 0.573 0.634\nTe 0.364 0.364 -0.004\nTe 0.636 0.636 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho6InCo2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.14), 28.7\u00b0(0.18), 29.5\u00b0(0.17), 30.6\u00b0(0.28), 32.6\u00b0(1.0), 34.9\u00b0(0.71), 35.5\u00b0(0.36), 36.0\u00b0(0.21), 36.4\u00b0(0.16), 37.7\u00b0(0.12), 39.2\u00b0(0.19), 40.2\u00b0(0.15), 41.2\u00b0(0.16), 54.7\u00b0(0.13), 56.8\u00b0(0.15), 57.4\u00b0(0.07), 58.0\u00b0(0.07), 59.5\u00b0(0.15), 61.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116619", "output": "8.26 8.26 8.26\n112 109 106\nHo 0.324 0.635 0.311\nHo 0.970 0.764 0.207\nHo 0.030 0.236 0.793\nHo 0.557 0.764 0.793\nHo 0.815 0.286 0.101\nHo 0.185 0.714 0.899\nHo 0.443 0.236 0.207\nHo 0.185 0.286 0.471\nHo 0.676 0.988 0.311\nHo 0.324 0.012 0.689\nHo 0.676 0.365 0.689\nHo 0.815 0.714 0.529\nIn 0.500 0.500 0.000\nIn 0.000 0.000 0.000\nCo 0.342 0.000 0.342\nCo 0.114 0.614 0.500\nCo 0.886 0.386 0.500\nCo 0.658 -0.000 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTe.\nThe XRD pattern shows main peaks at: 21.8\u00b0(1.0), 25.2\u00b0(0.18), 36.0\u00b0(0.67), 42.5\u00b0(0.51), 51.8\u00b0(0.1), 56.9\u00b0(0.21), 64.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134415", "output": "4.99 4.99 8.64\n89 73 120\nCa 0.919 0.995 0.002\nCa 0.919 0.496 0.502\nTe 0.669 0.871 0.377\nTe 0.669 0.370 0.877"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb8AsO3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.07), 24.9\u00b0(0.64), 27.9\u00b0(0.1), 35.5\u00b0(1.0), 43.8\u00b0(0.18), 51.0\u00b0(0.18), 52.7\u00b0(0.07), 57.6\u00b0(0.2), 63.7\u00b0(0.3), 70.9\u00b0(0.07), 75.0\u00b0(0.1), 80.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121796", "output": "7.16 7.16 7.16\n90 90 90\nRb 0.265 0.265 0.265\nRb 0.735 0.735 0.265\nRb 0.735 0.265 0.735\nRb 0.265 0.735 0.735\nRb 0.265 0.265 0.735\nRb 0.735 0.735 0.735\nRb 0.735 0.265 0.265\nRb 0.265 0.735 0.265\nAs 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF4.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.73), 18.5\u00b0(0.35), 25.1\u00b0(1.0), 30.6\u00b0(0.18), 34.2\u00b0(0.13), 35.1\u00b0(0.13), 38.5\u00b0(0.26), 41.4\u00b0(0.29), 46.6\u00b0(0.11), 48.5\u00b0(0.06), 49.9\u00b0(0.12), 51.7\u00b0(0.31), 56.0\u00b0(0.15), 57.7\u00b0(0.06), 64.1\u00b0(0.07), 66.0\u00b0(0.06), 67.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43505", "output": "5.40 7.86 5.25\n48 90 69\nLi 0.500 0.500 0.500\nLi -0.000 0.500 0.000\nFe 0.820 -0.000 0.750\nFe 0.180 0.000 0.250\nF 0.990 0.810 0.610\nF 0.524 0.718 0.588\nF 0.200 0.810 0.110\nF 0.758 0.718 0.088\nF 0.242 0.282 0.912\nF 0.800 0.190 0.890\nF 0.476 0.282 0.412\nF 0.010 0.190 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCr4S8.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.4), 16.1\u00b0(0.14), 18.2\u00b0(0.1), 31.3\u00b0(0.09), 36.8\u00b0(1.0), 47.0\u00b0(0.08), 51.1\u00b0(0.34), 54.9\u00b0(0.28), 61.2\u00b0(0.06), 67.9\u00b0(0.13), 78.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58504", "output": "7.18 7.18 7.18\n55 55 55\nZn 0.500 0.500 0.500\nCr 0.500 1.000 0.500\nCr 1.000 0.500 0.500\nCr 0.500 0.500 0.000\nCr 0.000 0.000 0.000\nS 0.755 0.260 0.755\nS 0.245 0.245 0.740\nS 0.245 0.740 0.245\nS 0.740 0.245 0.245\nS 0.259 0.259 0.259\nS 0.741 0.741 0.741\nS 0.260 0.755 0.755\nS 0.755 0.755 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaZr2Be.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.21), 27.0\u00b0(0.2), 29.1\u00b0(0.56), 31.9\u00b0(0.26), 34.6\u00b0(1.0), 38.6\u00b0(0.53), 42.3\u00b0(0.11), 44.4\u00b0(0.12), 50.9\u00b0(0.26), 51.5\u00b0(0.08), 55.8\u00b0(0.17), 59.1\u00b0(0.06), 61.9\u00b0(0.16), 64.1\u00b0(0.11), 65.7\u00b0(0.12), 67.3\u00b0(0.3), 68.8\u00b0(0.1), 81.8\u00b0(0.06), 82.8\u00b0(0.06), 88.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70763", "output": "3.30 3.30 8.42\n90 90 90\nLa 0.500 0.500 0.704\nZr 0.000 0.000 0.044\nZr 0.500 0.500 0.290\nBe 0.000 0.000 0.461"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiRh7.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.12), 23.4\u00b0(0.06), 41.1\u00b0(1.0), 47.8\u00b0(0.48), 69.9\u00b0(0.29), 84.4\u00b0(0.33), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189340", "output": "5.38 5.38 5.38\n60 60 60\nRh -0.000 0.000 -0.000\nRh 0.500 0.000 -0.000\nRh 0.500 0.500 0.000\nRh 0.000 -0.000 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.000\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCr2Si6.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.15), 36.5\u00b0(0.07), 40.2\u00b0(0.1), 42.7\u00b0(1.0), 49.8\u00b0(0.43), 60.1\u00b0(0.06), 73.0\u00b0(0.15), 74.6\u00b0(0.11), 79.8\u00b0(0.09), 86.9\u00b0(0.08), 88.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105357", "output": "4.49 4.49 6.35\n90 90 119\nV 0.500 0.500 0.000\nCr 0.500 0.000 0.664\nCr 0.000 0.500 0.336\nSi 0.165 0.835 0.000\nSi 0.164 0.330 0.666\nSi 0.670 0.836 0.334\nSi 0.835 0.165 0.000\nSi 0.836 0.670 0.666\nSi 0.330 0.164 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaOF.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 31.1\u00b0(0.27), 44.6\u00b0(0.62), 52.8\u00b0(0.46), 55.4\u00b0(0.08), 64.9\u00b0(0.09), 71.6\u00b0(0.18), 73.7\u00b0(0.11), 82.2\u00b0(0.18), 88.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116006", "output": "4.06 4.06 4.06\n60 60 60\nLa 0.000 0.000 0.000\nO 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2H3Br.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.19), 27.2\u00b0(0.22), 28.0\u00b0(0.22), 28.6\u00b0(0.34), 30.4\u00b0(1.0), 33.4\u00b0(0.26), 34.7\u00b0(0.38), 36.0\u00b0(0.22), 39.2\u00b0(0.25), 43.7\u00b0(0.17), 47.4\u00b0(0.16), 47.8\u00b0(0.29), 56.0\u00b0(0.15), 58.5\u00b0(0.13), 59.3\u00b0(0.09), 60.9\u00b0(0.1), 63.1\u00b0(0.12), 65.1\u00b0(0.13), 65.6\u00b0(0.1), 77.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85167", "output": "3.84 3.84 7.58\n97 82 120\nEu 0.731 0.269 0.704\nEu 0.269 0.731 0.296\nH 0.605 0.395 0.296\nH 0.395 0.605 0.704\nH 0.000 0.000 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmY3.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.05), 28.4\u00b0(0.25), 31.4\u00b0(0.25), 32.6\u00b0(1.0), 42.9\u00b0(0.16), 50.3\u00b0(0.19), 56.7\u00b0(0.21), 60.6\u00b0(0.21), 61.2\u00b0(0.15), 79.2\u00b0(0.08), 87.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168544", "output": "7.25 7.25 5.69\n90 90 120\nPm 0.333 0.667 0.750\nPm 0.667 0.333 0.250\nY 0.166 0.332 0.250\nY 0.668 0.834 0.250\nY 0.166 0.834 0.250\nY 0.834 0.668 0.750\nY 0.332 0.166 0.750\nY 0.834 0.166 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Hg.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.93), 23.4\u00b0(0.47), 33.3\u00b0(1.0), 39.2\u00b0(0.5), 41.1\u00b0(0.15), 47.8\u00b0(0.18), 59.5\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18527", "output": "5.38 5.38 5.38\n60 60 60\nNa 0.500 0.500 0.500\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh3W.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.08), 32.8\u00b0(0.07), 40.4\u00b0(1.0), 47.1\u00b0(0.48), 68.7\u00b0(0.32), 82.9\u00b0(0.41), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126612", "output": "3.86 3.86 3.86\n90 90 90\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000\nW 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCdGa.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.14), 26.3\u00b0(0.43), 37.5\u00b0(1.0), 44.3\u00b0(0.07), 46.4\u00b0(0.12), 54.1\u00b0(0.17), 61.2\u00b0(0.15), 67.8\u00b0(0.34), 80.1\u00b0(0.11), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156463", "output": "4.79 4.79 4.79\n60 60 60\nCe 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSeS3.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.2\u00b0(0.08), 13.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28674", "output": "3.22 3.22 34.13\n90 90 120\nMo 0.333 0.667 0.096\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.280\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.419\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.326\nS 0.333 0.667 0.703\nS 0.667 0.333 0.050\nS 0.667 0.333 0.142\nS 0.333 0.667 0.234\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NiO2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.08), 29.7\u00b0(1.0), 30.5\u00b0(0.81), 41.3\u00b0(0.21), 43.6\u00b0(0.28), 52.2\u00b0(0.22), 53.7\u00b0(0.36), 61.6\u00b0(0.13), 63.4\u00b0(0.09), 72.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3372", "output": "4.15 4.15 7.19\n106 106 90\nRb 0.348 0.348 0.697\nRb 0.652 0.652 0.303\nNi 0.000 0.000 0.000\nO 0.870 0.870 0.740\nO 0.130 0.130 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3PbC.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 37.8\u00b0(0.55), 54.5\u00b0(0.39), 65.0\u00b0(0.4), 68.2\u00b0(0.13), 80.7\u00b0(0.06), 89.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100295", "output": "4.76 4.76 4.76\n90 90 90\nLu 0.500 0.000 0.000\nLu 0.000 0.500 0.000\nLu 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBr4O.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.09), 25.7\u00b0(0.57), 28.9\u00b0(0.06), 32.4\u00b0(0.93), 33.0\u00b0(1.0), 41.3\u00b0(0.05), 44.4\u00b0(0.16), 46.5\u00b0(0.24), 48.2\u00b0(0.14), 49.3\u00b0(0.31), 58.1\u00b0(0.25), 59.3\u00b0(0.3), 62.3\u00b0(0.14), 63.9\u00b0(0.05), 69.2\u00b0(0.14), 80.1\u00b0(0.09), 82.1\u00b0(0.08), 83.9\u00b0(0.06), 84.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180401", "output": "6.46 6.46 6.46\n94 94 146\nV 0.921 0.921 -0.000\nBr 0.083 0.731 0.820\nBr 0.912 0.263 0.180\nBr 0.731 0.912 0.649\nBr 0.263 0.083 0.351\nO 0.484 0.484 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbRhO.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.37), 41.2\u00b0(1.0), 45.8\u00b0(0.57), 53.4\u00b0(0.06), 63.3\u00b0(0.25), 65.5\u00b0(0.06), 81.5\u00b0(0.26), 83.6\u00b0(0.19), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180212", "output": "3.96 3.96 2.85\n90 90 120\nNb 0.000 0.000 0.000\nRh 0.667 0.333 0.500\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgGeO3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.06), 28.5\u00b0(1.0), 32.5\u00b0(0.54), 32.9\u00b0(0.17), 36.6\u00b0(0.31), 43.7\u00b0(0.07), 47.4\u00b0(0.13), 50.1\u00b0(0.33), 56.1\u00b0(0.07), 57.7\u00b0(0.09), 58.6\u00b0(0.25), 65.6\u00b0(0.18), 77.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30397", "output": "5.44 7.68 3.19\n89 90 89\nAg 0.996 0.002 0.987\nAg 0.996 0.502 0.987\nGe 0.435 0.752 0.487\nGe 0.557 0.252 0.487\nO 0.239 0.563 0.487\nO 0.238 0.940 0.487\nO 0.393 0.252 0.987\nO 0.599 0.752 0.987\nO 0.753 0.440 0.487\nO 0.753 0.064 0.487"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyGeIr.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.11), 27.1\u00b0(0.26), 33.3\u00b0(0.19), 34.0\u00b0(0.81), 35.4\u00b0(1.0), 37.8\u00b0(0.19), 41.2\u00b0(0.99), 41.8\u00b0(0.49), 44.4\u00b0(0.08), 55.8\u00b0(0.19), 57.6\u00b0(0.11), 59.1\u00b0(0.15), 60.1\u00b0(0.28), 62.5\u00b0(0.12), 67.6\u00b0(0.35), 71.4\u00b0(0.09), 72.2\u00b0(0.12), 76.0\u00b0(0.11), 77.0\u00b0(0.11), 78.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152570", "output": "4.32 6.87 7.61\n90 90 90\nDy 0.250 0.004 0.307\nDy 0.750 0.496 0.807\nDy 0.750 0.996 0.693\nDy 0.250 0.504 0.193\nGe 0.250 0.292 0.607\nGe 0.750 0.208 0.107\nGe 0.750 0.708 0.393\nGe 0.250 0.792 0.893\nIr 0.250 0.165 0.931\nIr 0.750 0.335 0.431\nIr 0.750 0.835 0.069\nIr 0.250 0.665 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNiH.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.12), 28.9\u00b0(0.24), 40.3\u00b0(1.0), 41.3\u00b0(0.47), 50.3\u00b0(0.09), 56.8\u00b0(0.09), 59.8\u00b0(0.15), 72.6\u00b0(0.16), 74.6\u00b0(0.28), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36261", "output": "3.09 3.09 3.24\n90 90 90\nMg 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nH 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2Si2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.12), 27.2\u00b0(1.0), 34.4\u00b0(0.61), 36.3\u00b0(0.14), 42.8\u00b0(0.41), 44.2\u00b0(0.17), 51.5\u00b0(0.16), 55.5\u00b0(0.1), 56.1\u00b0(0.14), 57.4\u00b0(0.2), 68.1\u00b0(0.07), 69.1\u00b0(0.12), 73.1\u00b0(0.12), 78.5\u00b0(0.07), 79.4\u00b0(0.06), 89.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15700", "output": "4.22 4.22 7.43\n90 90 120\nSr 0.000 0.000 0.000\nAl 0.667 0.333 0.373\nAl 0.333 0.667 0.627\nSi 0.667 0.333 0.725\nSi 0.333 0.667 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgScRh2.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.35), 40.3\u00b0(1.0), 50.0\u00b0(0.09), 58.4\u00b0(0.17), 66.1\u00b0(0.13), 73.3\u00b0(0.31), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39969", "output": "4.47 4.47 4.47\n60 60 60\nMg 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3Cu.\nThe XRD pattern shows main peaks at: 43.5\u00b0(1.0), 50.5\u00b0(0.31), 51.0\u00b0(0.15), 74.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100175", "output": "4.40 4.40 4.40\n131 131 71\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nFe 0.500 0.500 0.000\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3P.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.48), 24.4\u00b0(0.36), 27.1\u00b0(1.0), 42.9\u00b0(0.62), 43.8\u00b0(0.69), 48.4\u00b0(0.06), 49.6\u00b0(0.34), 51.5\u00b0(0.15), 63.0\u00b0(0.22), 66.6\u00b0(0.13), 78.6\u00b0(0.1), 79.2\u00b0(0.22), 83.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86319", "output": "4.22 4.22 7.53\n90 90 119\nLi 0.000 0.000 0.250\nLi 0.000 0.000 0.750\nLi 0.333 0.667 0.584\nLi 0.667 0.333 0.084\nLi 0.667 0.333 0.416\nLi 0.333 0.667 0.916\nP 0.333 0.667 0.250\nP 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSb3Te6.\nThe XRD pattern shows main peaks at: 4.3\u00b0(0.05), 27.6\u00b0(1.0), 41.2\u00b0(0.35), 50.4\u00b0(0.19), 67.1\u00b0(0.15), 75.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176566", "output": "4.38 4.38 20.67\n83 90 120\nBi 0.199 0.399 0.402\nSb 0.699 0.399 0.902\nSb 0.301 0.603 0.096\nSb 0.800 0.599 0.601\nTe 0.607 0.214 0.179\nTe 0.105 0.211 0.684\nTe 0.895 0.790 0.315\nTe 0.394 0.787 0.819\nTe 0.000 0.001 0.999\nTe 0.499 0.997 0.504"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiHO.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 31.1\u00b0(0.12), 41.0\u00b0(0.08), 44.6\u00b0(0.45), 52.3\u00b0(0.46), 53.6\u00b0(0.13), 64.8\u00b0(0.12), 71.1\u00b0(0.18), 72.2\u00b0(0.19), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118498", "output": "2.88 2.88 3.42\n90 90 90\nSi 0.500 0.500 0.000\nH 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Br.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.15), 19.0\u00b0(0.14), 23.4\u00b0(0.77), 27.0\u00b0(1.0), 27.4\u00b0(0.45), 38.8\u00b0(0.77), 47.9\u00b0(0.41), 55.6\u00b0(0.13), 56.5\u00b0(0.06), 63.0\u00b0(0.23), 63.7\u00b0(0.16), 69.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133873", "output": "8.02 6.61 4.67\n45 89 114\nBa 0.555 0.591 0.512\nBa 0.055 0.591 0.012\nBr 0.055 0.091 0.012"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaBr3.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.49), 27.4\u00b0(1.0), 31.7\u00b0(0.98), 35.5\u00b0(0.11), 45.5\u00b0(0.56), 53.9\u00b0(0.26), 56.5\u00b0(0.14), 66.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36991", "output": "5.66 5.64 5.64\n89 90 90\nK 0.930 0.013 0.010\nCa 0.520 0.501 0.499\nBr 0.543 0.503 -0.002\nBr 0.024 0.494 0.492\nBr 0.543 0.000 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCu2Sn.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.16), 39.7\u00b0(1.0), 57.4\u00b0(0.17), 64.9\u00b0(0.07), 72.0\u00b0(0.33), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186336", "output": "4.54 4.54 4.54\n60 60 60\nHf 0.500 0.500 0.500\nCu 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nSn -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2Os.\nThe XRD pattern shows main peaks at: 19.5\u00b0(1.0), 25.6\u00b0(0.65), 30.8\u00b0(0.22), 32.4\u00b0(0.52), 33.6\u00b0(0.3), 39.6\u00b0(0.45), 40.5\u00b0(0.4), 42.7\u00b0(0.41), 46.2\u00b0(0.17), 47.7\u00b0(0.67), 52.6\u00b0(0.15), 53.6\u00b0(0.15), 55.4\u00b0(0.08), 56.7\u00b0(0.11), 63.9\u00b0(0.17), 67.3\u00b0(0.1), 67.8\u00b0(0.2), 70.0\u00b0(0.08), 72.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113734", "output": "4.62 2.95 3.48\n90 90 80\nSi 0.089 0.525 0.138\nSi 0.450 0.685 0.638\nOs 0.662 0.152 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCO2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.23), 25.1\u00b0(0.34), 32.9\u00b0(0.33), 35.8\u00b0(1.0), 41.8\u00b0(0.15), 42.5\u00b0(0.13), 50.0\u00b0(0.29), 51.5\u00b0(0.29), 56.2\u00b0(0.06), 56.7\u00b0(0.21), 58.1\u00b0(0.06), 62.4\u00b0(0.09), 68.9\u00b0(0.11), 71.6\u00b0(0.07), 74.6\u00b0(0.15), 75.8\u00b0(0.07), 86.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134328", "output": "3.55 3.55 4.26\n90 90 90\nCa 0.000 0.000 0.280\nC 0.500 0.500 0.827\nO 0.000 0.000 0.776\nO 0.500 0.500 0.116"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4HfGa.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.1), 25.3\u00b0(0.21), 29.8\u00b0(1.0), 31.2\u00b0(0.42), 36.2\u00b0(0.05), 44.7\u00b0(0.1), 47.5\u00b0(0.34), 52.1\u00b0(0.29), 61.1\u00b0(0.12), 61.9\u00b0(0.17), 71.0\u00b0(0.05), 73.1\u00b0(0.21), 76.7\u00b0(0.05), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63995", "output": "7.03 7.03 7.03\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nHf 0.000 0.000 0.000\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSb2O6.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 33.4\u00b0(0.39), 36.5\u00b0(0.08), 43.0\u00b0(0.27), 50.3\u00b0(0.39), 55.5\u00b0(0.27), 59.7\u00b0(0.15), 70.2\u00b0(0.08), 72.0\u00b0(0.09), 76.3\u00b0(0.11), 80.0\u00b0(0.09), 81.7\u00b0(0.09), 87.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23437", "output": "5.37 5.37 4.92\n90 90 120\nHg 0.000 0.000 0.000\nSb 0.333 0.667 0.500\nSb 0.667 0.333 0.500\nO 0.000 0.628 0.723\nO -0.000 0.372 0.277\nO 0.372 0.372 0.723\nO 0.628 0.628 0.277\nO 0.372 -0.000 0.277\nO 0.628 0.000 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2BO3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.37), 26.9\u00b0(0.51), 33.1\u00b0(0.8), 37.1\u00b0(1.0), 39.8\u00b0(0.25), 40.5\u00b0(0.65), 46.5\u00b0(0.32), 53.6\u00b0(0.34), 55.2\u00b0(0.12), 55.5\u00b0(0.15), 56.1\u00b0(0.5), 60.9\u00b0(0.27), 64.3\u00b0(0.12), 64.7\u00b0(0.18), 69.3\u00b0(0.25), 79.0\u00b0(0.07), 79.7\u00b0(0.05), 88.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135728", "output": "7.10 3.42 7.10\n75 27 76\nCa 0.863 0.547 0.453\nCa 0.547 0.863 0.137\nB 0.162 0.162 0.838\nO 0.384 0.056 0.944\nO 0.056 0.384 0.616\nO 0.897 0.897 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGa3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.39), 28.2\u00b0(0.77), 33.3\u00b0(0.94), 33.8\u00b0(1.0), 34.2\u00b0(0.45), 40.2\u00b0(0.87), 46.1\u00b0(0.14), 47.0\u00b0(0.13), 49.9\u00b0(0.12), 50.4\u00b0(0.23), 50.9\u00b0(0.1), 53.0\u00b0(0.27), 53.8\u00b0(0.22), 54.1\u00b0(0.21), 58.2\u00b0(0.36), 63.1\u00b0(0.1), 64.1\u00b0(0.1), 65.5\u00b0(0.09), 65.9\u00b0(0.1), 68.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122712", "output": "5.83 5.83 4.48\n68 111 134\nSr 0.063 0.937 0.936\nGa 0.433 0.567 0.314\nGa 0.812 0.188 0.184\nGa 0.692 0.308 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbS2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.47), 32.4\u00b0(0.9), 38.1\u00b0(1.0), 46.4\u00b0(0.07), 57.7\u00b0(0.39), 61.6\u00b0(0.12), 67.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16276", "output": "5.53 5.53 5.53\n60 60 60\nTb 0.125 0.125 0.125\nTb 0.875 0.875 0.875\nS 0.500 0.000 0.500\nS 0.000 0.500 0.500\nS 0.500 0.500 0.500\nS 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrOs.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.14), 38.7\u00b0(1.0), 55.9\u00b0(0.17), 63.3\u00b0(0.06), 70.1\u00b0(0.37), 83.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16605", "output": "3.29 3.29 3.29\n90 90 90\nZr 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSBr.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.44), 20.2\u00b0(1.0), 25.2\u00b0(0.17), 30.5\u00b0(0.48), 31.9\u00b0(0.9), 34.1\u00b0(0.35), 37.8\u00b0(0.1), 44.5\u00b0(0.35), 45.4\u00b0(0.14), 46.1\u00b0(0.16), 47.3\u00b0(0.55), 50.8\u00b0(0.18), 57.9\u00b0(0.15), 58.5\u00b0(0.17), 60.5\u00b0(0.09), 66.6\u00b0(0.09), 68.3\u00b0(0.09), 77.0\u00b0(0.13), 80.6\u00b0(0.13), 86.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3780", "output": "3.94 5.27 8.00\n90 90 90\nLu 0.000 0.000 0.136\nLu 0.500 0.500 0.864\nS 0.500 0.000 0.908\nS 0.000 0.500 0.092\nBr 0.000 0.500 0.624\nBr 0.500 0.000 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReN2.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 31.2\u00b0(0.42), 31.6\u00b0(0.45), 39.1\u00b0(0.51), 39.4\u00b0(0.42), 45.0\u00b0(0.39), 47.1\u00b0(0.18), 51.1\u00b0(0.58), 57.7\u00b0(0.21), 65.0\u00b0(0.06), 65.9\u00b0(0.08), 67.1\u00b0(0.23), 70.0\u00b0(0.12), 70.8\u00b0(0.1), 74.1\u00b0(0.07), 74.7\u00b0(0.08), 78.8\u00b0(0.15), 79.4\u00b0(0.14), 82.1\u00b0(0.09), 84.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93799", "output": "2.84 4.81 4.81\n106 90 90\nRe 0.000 0.000 0.500\nRe 0.000 0.500 0.000\nN 0.500 0.312 0.688\nN 0.500 0.688 0.312\nN 0.000 0.887 0.887\nN 0.000 0.113 0.113"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CdHg.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.07), 24.0\u00b0(0.09), 34.2\u00b0(1.0), 49.1\u00b0(0.19), 61.1\u00b0(0.36), 71.9\u00b0(0.12), 82.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99852", "output": "5.25 5.25 5.25\n60 60 60\nY 0.250 0.250 0.250\nY 0.750 0.750 0.750\nCd 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmInPt2.\nThe XRD pattern shows main peaks at: 37.7\u00b0(1.0), 54.4\u00b0(0.17), 68.0\u00b0(0.32), 80.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109314", "output": "4.77 4.77 4.77\n60 60 60\nTm 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nPt 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuP4O12.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.86), 16.1\u00b0(0.07), 18.1\u00b0(0.28), 19.1\u00b0(0.39), 20.5\u00b0(0.26), 23.4\u00b0(0.34), 26.2\u00b0(1.0), 27.1\u00b0(0.17), 29.0\u00b0(0.33), 29.8\u00b0(0.12), 31.7\u00b0(0.61), 32.6\u00b0(0.09), 35.0\u00b0(0.25), 36.6\u00b0(0.06), 37.3\u00b0(0.19), 39.8\u00b0(0.11), 42.6\u00b0(0.16), 45.3\u00b0(0.16), 47.6\u00b0(0.07), 58.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173311", "output": "6.69 7.06 5.23\n85 72 108\nLi 0.705 0.553 0.360\nCu 0.010 -0.000 0.980\nP 0.206 0.803 0.340\nP 0.440 0.235 0.114\nP 0.568 0.765 0.873\nP 0.799 0.196 0.651\nO 0.691 0.278 0.915\nO 0.006 0.158 0.682\nO 0.839 0.327 0.393\nO 0.322 0.712 0.089\nO 0.389 0.024 0.306\nO 0.139 0.684 0.615\nO 0.287 0.189 -0.059\nO 0.610 0.976 0.687\nO 0.005 0.833 0.276\nO 0.724 0.815 0.046\nO 0.575 0.608 0.705\nO 0.448 0.399 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Os.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.39), 29.5\u00b0(0.23), 37.7\u00b0(0.12), 38.7\u00b0(1.0), 41.2\u00b0(0.38), 43.2\u00b0(0.73), 49.0\u00b0(0.52), 61.6\u00b0(0.06), 62.7\u00b0(0.06), 65.9\u00b0(0.21), 68.7\u00b0(0.19), 70.8\u00b0(0.16), 76.2\u00b0(0.13), 76.5\u00b0(0.14), 79.5\u00b0(0.11), 80.5\u00b0(0.05), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54803", "output": "4.77 4.82 4.99\n76 61 60\nGa 0.208 0.585 0.250\nGa 0.542 0.915 0.250\nGa 0.792 0.415 0.750\nGa 0.458 0.085 0.750\nOs 0.875 0.250 0.250\nOs 0.125 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Cd.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 28.7\u00b0(0.37), 30.5\u00b0(0.16), 41.0\u00b0(0.12), 42.4\u00b0(0.24), 48.8\u00b0(0.3), 51.1\u00b0(0.13), 52.0\u00b0(0.13), 65.6\u00b0(0.06), 67.6\u00b0(0.12), 68.3\u00b0(0.06), 71.1\u00b0(0.05), 75.7\u00b0(0.09), 80.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37700", "output": "7.33 7.33 7.33\n129 129 73\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbZn.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.31), 29.7\u00b0(1.0), 42.5\u00b0(0.74), 50.3\u00b0(0.13), 52.7\u00b0(0.26), 61.6\u00b0(0.12), 69.9\u00b0(0.34), 77.7\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16626", "output": "4.26 4.26 4.26\n60 60 60\nYb 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2TiO3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.52), 22.8\u00b0(0.51), 31.0\u00b0(0.07), 34.1\u00b0(0.43), 36.7\u00b0(0.31), 40.2\u00b0(0.95), 40.4\u00b0(1.0), 42.8\u00b0(0.88), 46.7\u00b0(0.06), 52.0\u00b0(0.11), 54.8\u00b0(0.23), 60.2\u00b0(0.59), 61.7\u00b0(0.26), 67.5\u00b0(0.1), 67.9\u00b0(0.1), 71.9\u00b0(0.2), 78.0\u00b0(0.22), 86.7\u00b0(0.05), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139629", "output": "5.65 5.65 3.01\n105 105 43\nNa 0.823 0.823 0.823\nNa 0.177 0.177 0.177\nTi 0.500 0.500 0.500\nO 0.631 0.631 0.128\nO 1.000 1.000 0.500\nO 0.369 0.369 0.872"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTi2Co2.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.29), 34.8\u00b0(0.75), 35.8\u00b0(1.0), 44.0\u00b0(0.68), 48.2\u00b0(0.16), 51.1\u00b0(0.32), 57.3\u00b0(0.33), 63.9\u00b0(0.19), 64.9\u00b0(0.09), 69.7\u00b0(0.27), 74.9\u00b0(0.07), 75.5\u00b0(0.2), 77.0\u00b0(0.05), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158218", "output": "5.75 5.75 5.75\n138 138 60\nY 0.000 0.000 0.000\nTi 0.750 0.250 0.500\nTi 0.250 0.750 0.500\nCo 0.384 0.384 -0.000\nCo 0.616 0.616 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.22), 29.9\u00b0(0.23), 30.6\u00b0(1.0), 40.5\u00b0(0.2), 47.1\u00b0(0.24), 53.5\u00b0(0.25), 56.7\u00b0(0.22), 57.2\u00b0(0.18), 74.0\u00b0(0.09), 81.4\u00b0(0.09), 86.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122043", "output": "7.72 7.72 5.98\n90 90 120\nBi 0.176 0.353 0.226\nBi 0.176 0.824 0.226\nBi 0.647 0.824 0.226\nBi 0.824 0.647 0.726\nBi 0.824 0.176 0.726\nBi 0.353 0.176 0.726\nBi 0.667 0.333 0.229\nBi 0.333 0.667 0.729\nO 0.129 0.258 0.837\nO 0.258 0.129 0.337\nO 0.871 0.129 0.337\nO 0.871 0.742 0.337\nO 0.537 0.075 0.006\nO 0.075 0.537 0.506\nO 0.537 0.463 0.006\nO 0.463 0.925 0.506\nO 0.129 0.871 0.837\nO 0.463 0.537 0.506\nO 0.925 0.463 0.006\nO 0.742 0.871 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 39.7\u00b0(0.74), 49.2\u00b0(0.25), 57.4\u00b0(0.11), 65.0\u00b0(0.28), 72.1\u00b0(0.17), 85.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25072", "output": "3.21 4.54 9.10\n90 90 89\nTe 0.500 0.511 0.760\nTe 0.500 0.489 0.260\nTe 0.500 0.996 0.010\nTe 0.500 0.004 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLi2Pb.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.29), 24.7\u00b0(1.0), 35.2\u00b0(0.88), 41.6\u00b0(0.18), 43.5\u00b0(0.3), 50.7\u00b0(0.17), 55.6\u00b0(0.08), 57.2\u00b0(0.41), 63.2\u00b0(0.33), 67.6\u00b0(0.06), 74.5\u00b0(0.11), 78.6\u00b0(0.06), 79.9\u00b0(0.21), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40283", "output": "5.09 5.09 5.09\n60 60 60\nSr 0.750 0.750 0.750\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2MgTl.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.45), 20.4\u00b0(0.22), 25.1\u00b0(0.11), 26.1\u00b0(0.21), 30.8\u00b0(1.0), 35.9\u00b0(0.29), 36.6\u00b0(0.11), 37.3\u00b0(0.6), 37.8\u00b0(0.09), 40.7\u00b0(0.08), 50.0\u00b0(0.22), 57.2\u00b0(0.14), 60.0\u00b0(0.12), 63.1\u00b0(0.11), 64.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81648", "output": "13.08 9.10 9.10\n23 19 19\nY 0.759 0.995 0.995\nY 0.241 0.005 0.005\nMg -0.000 0.000 0.000\nTl 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3C.\nThe XRD pattern shows main peaks at: 37.2\u00b0(0.14), 37.9\u00b0(0.33), 40.0\u00b0(0.28), 42.4\u00b0(0.49), 43.7\u00b0(0.5), 44.4\u00b0(0.53), 45.8\u00b0(1.0), 49.0\u00b0(0.42), 52.1\u00b0(0.26), 54.6\u00b0(0.13), 55.6\u00b0(0.07), 57.0\u00b0(0.2), 71.2\u00b0(0.18), 76.3\u00b0(0.11), 79.2\u00b0(0.14), 81.7\u00b0(0.07), 82.8\u00b0(0.23), 85.1\u00b0(0.11), 85.5\u00b0(0.15), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154609", "output": "4.52 5.19 6.62\n90 90 90\nCr 0.842 0.177 0.942\nCr 0.342 0.323 0.058\nCr 0.158 0.823 0.442\nCr 0.658 0.677 0.558\nCr 0.158 0.823 0.058\nCr 0.658 0.677 0.942\nCr 0.842 0.177 0.558\nCr 0.342 0.323 0.442\nCr 0.344 0.027 0.750\nCr 0.844 0.473 0.250\nCr 0.656 0.973 0.250\nCr 0.156 0.527 0.750\nC 0.567 0.373 0.750\nC 0.067 0.127 0.250\nC 0.433 0.627 0.250\nC 0.933 0.873 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTmMg2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.56), 23.3\u00b0(0.49), 33.2\u00b0(1.0), 39.1\u00b0(0.33), 40.9\u00b0(0.15), 47.6\u00b0(0.2), 52.2\u00b0(0.14), 53.6\u00b0(0.2), 59.2\u00b0(0.4), 63.2\u00b0(0.11), 69.6\u00b0(0.12), 73.3\u00b0(0.11), 74.5\u00b0(0.1), 79.3\u00b0(0.17), 84.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157347", "output": "5.40 5.40 5.40\n60 60 60\nCa 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuBr4.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.13), 22.8\u00b0(0.06), 27.8\u00b0(1.0), 31.7\u00b0(0.09), 45.4\u00b0(0.2), 46.6\u00b0(0.41), 54.1\u00b0(0.29), 66.2\u00b0(0.07), 73.3\u00b0(0.06), 84.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137659", "output": "5.65 5.65 10.78\n90 90 90\nGa 0.000 0.500 0.250\nGa 0.500 0.000 0.750\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nBr 0.254 0.261 0.125\nBr 0.746 0.739 0.125\nBr 0.261 0.746 0.875\nBr 0.746 0.261 0.375\nBr 0.739 0.254 0.875\nBr 0.254 0.739 0.375\nBr 0.739 0.746 0.625\nBr 0.261 0.254 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoMoP.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.12), 30.7\u00b0(0.09), 39.1\u00b0(1.0), 40.9\u00b0(0.08), 41.5\u00b0(0.53), 43.1\u00b0(0.25), 47.1\u00b0(0.13), 48.5\u00b0(0.27), 49.8\u00b0(0.08), 54.5\u00b0(0.12), 66.9\u00b0(0.13), 71.3\u00b0(0.09), 74.8\u00b0(0.05), 76.0\u00b0(0.08), 79.5\u00b0(0.12), 84.2\u00b0(0.09), 85.8\u00b0(0.08), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23759", "output": "3.75 5.82 6.75\n90 90 90\nCo 0.750 0.641 0.433\nCo 0.250 0.859 0.933\nCo 0.750 0.141 0.067\nCo 0.250 0.359 0.567\nMo 0.250 0.468 0.170\nMo 0.250 0.968 0.330\nMo 0.750 0.032 0.670\nMo 0.750 0.532 0.830\nP 0.250 0.734 0.619\nP 0.250 0.234 0.881\nP 0.750 0.266 0.381\nP 0.750 0.766 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc4.\nThe XRD pattern shows main peaks at: 7.8\u00b0(0.06), 34.1\u00b0(1.0), 39.3\u00b0(0.31), 40.0\u00b0(0.15), 56.8\u00b0(0.09), 57.4\u00b0(0.14), 68.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194240", "output": "3.24 3.24 11.50\n98 98 90\nMg -0.000 -0.000 -0.000\nSc 0.600 0.600 0.200\nSc 0.199 0.199 0.398\nSc 0.801 0.801 0.602\nSc 0.400 0.400 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlVS2O8.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.19), 19.9\u00b0(0.83), 22.9\u00b0(0.8), 30.3\u00b0(1.0), 34.3\u00b0(0.12), 34.8\u00b0(0.48), 36.7\u00b0(0.27), 39.9\u00b0(0.13), 42.0\u00b0(0.32), 46.8\u00b0(0.36), 50.8\u00b0(0.19), 59.2\u00b0(0.17), 59.7\u00b0(0.25), 63.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178442", "output": "5.15 5.15 7.85\n90 90 120\nTl 0.000 0.000 0.500\nV 0.000 0.000 -0.000\nS 0.667 0.333 0.782\nS 0.333 0.667 0.218\nO 0.824 0.177 0.846\nO 0.353 0.176 0.846\nO 0.647 0.823 0.154\nO 0.823 0.647 0.846\nO 0.177 0.824 0.154\nO 0.176 0.353 0.154\nO 0.667 0.333 0.596\nO 0.333 0.667 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAgSe.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.11), 31.0\u00b0(1.0), 31.7\u00b0(0.26), 32.1\u00b0(0.87), 34.2\u00b0(0.41), 36.9\u00b0(0.17), 38.5\u00b0(0.37), 40.4\u00b0(0.24), 48.4\u00b0(0.13), 49.1\u00b0(0.2), 50.7\u00b0(0.14), 52.4\u00b0(0.24), 54.4\u00b0(0.13), 62.2\u00b0(0.27), 63.5\u00b0(0.11), 63.9\u00b0(0.17), 64.9\u00b0(0.12), 65.6\u00b0(0.11), 75.2\u00b0(0.08), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13803", "output": "4.68 7.63 8.38\n90 90 90\nTl 0.750 0.181 0.006\nTl 0.250 0.819 0.994\nTl 0.750 0.319 0.506\nTl 0.250 0.681 0.494\nAg 0.250 0.087 0.677\nAg 0.750 0.913 0.323\nAg 0.250 0.413 0.177\nAg 0.750 0.587 0.823\nSe 0.750 0.598 0.182\nSe 0.250 0.402 0.818\nSe 0.750 0.902 0.682\nSe 0.250 0.098 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.05), 20.2\u00b0(0.05), 32.9\u00b0(0.29), 36.1\u00b0(0.73), 38.2\u00b0(0.11), 38.9\u00b0(1.0), 39.6\u00b0(0.97), 41.1\u00b0(0.2), 43.6\u00b0(0.23), 45.6\u00b0(0.13), 60.9\u00b0(0.25), 62.8\u00b0(0.25), 66.4\u00b0(0.31), 67.7\u00b0(0.11), 69.0\u00b0(0.29), 80.5\u00b0(0.11), 82.6\u00b0(0.11), 83.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168070", "output": "5.44 5.44 8.78\n90 90 120\nMg 0.667 0.333 0.935\nMg 0.333 0.667 0.435\nMg 0.333 0.667 0.065\nMg 0.667 0.333 0.565\nAl -0.000 -0.000 0.000\nAl -0.000 -0.000 0.500\nAl 0.829 0.171 0.250\nAl 0.171 0.342 0.750\nAl 0.658 0.829 0.750\nAl 0.342 0.171 0.250\nAl 0.829 0.658 0.250\nAl 0.171 0.829 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2YAuF6.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.09), 19.2\u00b0(0.16), 27.3\u00b0(1.0), 32.2\u00b0(0.06), 39.1\u00b0(0.35), 48.3\u00b0(0.44), 56.4\u00b0(0.25), 63.8\u00b0(0.21), 70.8\u00b0(0.07), 77.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109881", "output": "6.52 6.52 6.52\n60 60 59\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nY 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nF 0.766 0.234 0.234\nF 0.234 0.234 0.766\nF 0.234 0.766 0.766\nF 0.234 0.766 0.234\nF 0.766 0.234 0.766\nF 0.766 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTl.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 45.7\u00b0(0.19), 56.8\u00b0(0.4), 66.6\u00b0(0.12), 75.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78592", "output": "3.97 3.97 3.97\n90 90 90\nLa 0.000 0.000 0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHf2Mo.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.1), 35.6\u00b0(1.0), 42.0\u00b0(0.06), 51.2\u00b0(0.18), 63.9\u00b0(0.37), 75.3\u00b0(0.12), 86.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51118", "output": "5.05 5.05 5.05\n60 60 60\nSr 0.750 0.750 0.750\nHf 0.000 0.000 0.000\nHf 0.250 0.250 0.250\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaIn2.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.56), 30.2\u00b0(0.35), 31.4\u00b0(1.0), 34.4\u00b0(0.64), 36.4\u00b0(0.27), 37.5\u00b0(0.41), 41.9\u00b0(0.14), 46.0\u00b0(0.07), 48.9\u00b0(0.18), 50.4\u00b0(0.1), 53.3\u00b0(0.19), 56.8\u00b0(0.27), 63.9\u00b0(0.13), 64.5\u00b0(0.1), 65.7\u00b0(0.1), 67.1\u00b0(0.18), 74.0\u00b0(0.1), 77.4\u00b0(0.09), 81.2\u00b0(0.07), 82.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149090", "output": "6.49 6.49 6.49\n136 107 88\nLa 0.809 0.559 0.250\nLa 0.191 0.441 0.750\nIn 0.210 0.160 0.050\nIn 0.609 0.160 0.450\nIn 0.391 0.840 0.550\nIn 0.790 0.840 0.950"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoGaPd.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.09), 33.6\u00b0(0.32), 35.1\u00b0(1.0), 37.7\u00b0(0.1), 40.8\u00b0(0.41), 53.9\u00b0(0.09), 54.8\u00b0(0.16), 56.6\u00b0(0.06), 59.2\u00b0(0.08), 62.2\u00b0(0.06), 67.2\u00b0(0.14), 69.3\u00b0(0.08), 70.4\u00b0(0.1), 74.1\u00b0(0.06), 76.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151848", "output": "4.44 6.87 7.64\n90 90 90\nHo 0.250 0.016 0.799\nHo 0.750 0.484 0.299\nHo 0.750 0.984 0.201\nHo 0.250 0.516 0.701\nGa 0.250 0.179 0.423\nGa 0.750 0.321 0.923\nGa 0.750 0.821 0.577\nGa 0.250 0.679 0.077\nPd 0.250 0.779 0.405\nPd 0.750 0.721 0.905\nPd 0.750 0.221 0.595\nPd 0.250 0.279 0.095"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InPd.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 55.6\u00b0(0.17), 69.7\u00b0(0.33), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18008", "output": "3.31 3.31 3.31\n90 90 90\nIn 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 39.9\u00b0(0.49), 57.7\u00b0(0.32), 68.9\u00b0(0.35), 72.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138309", "output": "3.19 3.19 3.19\n60 90 60\nAg 0.949 0.086 0.070\nH 0.699 0.585 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbLiGe.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.25), 20.9\u00b0(0.41), 25.2\u00b0(0.39), 29.2\u00b0(0.4), 33.0\u00b0(0.8), 36.2\u00b0(1.0), 39.0\u00b0(0.18), 42.5\u00b0(0.21), 44.6\u00b0(0.26), 50.1\u00b0(0.12), 51.8\u00b0(0.06), 52.4\u00b0(0.15), 54.1\u00b0(0.23), 58.6\u00b0(0.31), 59.0\u00b0(0.1), 63.2\u00b0(0.1), 70.7\u00b0(0.15), 71.1\u00b0(0.22), 73.7\u00b0(0.13), 82.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90221", "output": "4.25 7.06 7.06\n120 90 90\nTb 0.000 0.578 0.000\nTb 0.000 0.422 0.422\nTb 0.000 1.000 0.578\nLi 0.500 0.233 0.000\nLi 0.500 0.767 0.767\nLi 0.500 1.000 0.233\nGe 0.000 -0.000 0.000\nGe 0.500 0.333 0.667\nGe 0.500 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2GeS4.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 33.6\u00b0(0.09), 48.1\u00b0(0.48), 57.2\u00b0(0.26), 70.6\u00b0(0.06), 77.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2493", "output": "5.34 5.34 6.56\n113 113 90\nZn 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.500 0.500 -0.000\nS 0.871 0.871 0.255\nS 0.616 0.129 0.745\nS 0.384 0.384 0.255\nS 0.129 0.616 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2TlIn.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 46.5\u00b0(0.19), 57.8\u00b0(0.37), 67.9\u00b0(0.12), 77.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107213", "output": "5.52 5.52 5.52\n60 60 60\nPr 0.250 0.250 0.250\nPr 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgTeO.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.14), 26.3\u00b0(0.68), 28.4\u00b0(1.0), 32.0\u00b0(0.62), 35.5\u00b0(0.27), 38.6\u00b0(0.25), 39.0\u00b0(0.5), 43.3\u00b0(0.57), 46.1\u00b0(0.29), 47.5\u00b0(0.21), 48.6\u00b0(0.25), 54.5\u00b0(0.1), 56.2\u00b0(0.25), 58.7\u00b0(0.13), 62.6\u00b0(0.12), 65.4\u00b0(0.11), 68.4\u00b0(0.13), 73.5\u00b0(0.1), 74.3\u00b0(0.14), 78.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134593", "output": "3.91 5.81 3.15\n90 90 60\nAg 0.036 -0.171 0.000\nTe -0.128 0.426 0.000\nO 0.336 0.066 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ScSn.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.07), 21.1\u00b0(0.06), 30.0\u00b0(1.0), 43.0\u00b0(0.2), 53.3\u00b0(0.39), 62.4\u00b0(0.12), 70.8\u00b0(0.17), 86.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65568", "output": "5.95 5.95 5.95\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSc 0.000 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeGe.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.08), 26.1\u00b0(0.32), 33.5\u00b0(1.0), 42.0\u00b0(0.11), 46.1\u00b0(0.25), 50.1\u00b0(0.11), 58.1\u00b0(0.18), 64.0\u00b0(0.19), 71.3\u00b0(0.09), 77.2\u00b0(0.16), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188214", "output": "3.94 3.94 4.31\n90 90 120\nBe 0.000 -0.000 0.500\nGe 0.667 0.333 0.500\nCa 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrIn2Pt.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.56), 19.6\u00b0(0.13), 24.1\u00b0(0.2), 30.9\u00b0(0.66), 31.5\u00b0(0.13), 33.4\u00b0(0.8), 34.5\u00b0(0.35), 37.4\u00b0(0.14), 38.8\u00b0(0.45), 40.1\u00b0(1.0), 45.2\u00b0(0.13), 46.6\u00b0(0.14), 53.8\u00b0(0.2), 55.1\u00b0(0.11), 57.7\u00b0(0.19), 62.6\u00b0(0.23), 67.0\u00b0(0.16), 70.2\u00b0(0.11), 72.7\u00b0(0.11), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17739", "output": "4.51 5.94 8.02\n90 90 112\nSr 0.064 0.128 0.750\nSr 0.936 0.872 0.250\nIn 0.351 0.703 0.947\nIn 0.351 0.703 0.553\nIn 0.649 0.297 0.053\nIn 0.649 0.297 0.447\nPt 0.780 0.561 0.750\nPt 0.220 0.439 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBO.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.33), 19.4\u00b0(0.45), 23.2\u00b0(0.62), 27.0\u00b0(0.42), 27.5\u00b0(0.17), 30.9\u00b0(0.3), 33.5\u00b0(0.21), 36.3\u00b0(0.42), 40.4\u00b0(0.14), 42.8\u00b0(0.13), 43.9\u00b0(0.12), 44.2\u00b0(0.12), 46.2\u00b0(0.11), 47.4\u00b0(0.09), 48.4\u00b0(0.19), 49.6\u00b0(0.16), 54.6\u00b0(0.13), 59.5\u00b0(0.1), 62.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115467", "output": "6.48 6.48 4.76\n90 90 90\nBi 0.311 -0.011 0.000\nB -0.022 -0.063 0.000\nO -0.019 0.230 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpFe2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.39), 37.2\u00b0(0.83), 43.9\u00b0(1.0), 46.0\u00b0(0.07), 58.8\u00b0(0.08), 67.0\u00b0(0.31), 71.7\u00b0(0.31), 79.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16513", "output": "4.84 4.84 4.84\n60 60 60\nNp 0.875 0.875 0.875\nNp 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 -0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZrAu2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.08), 27.0\u00b0(0.47), 38.5\u00b0(1.0), 47.7\u00b0(0.14), 55.6\u00b0(0.17), 62.9\u00b0(0.19), 69.7\u00b0(0.37), 82.6\u00b0(0.12), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39848", "output": "4.67 4.67 4.67\n60 60 60\nLi 0.250 0.250 0.250\nZr 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNi2Ge.\nThe XRD pattern shows main peaks at: 43.6\u00b0(1.0), 63.4\u00b0(0.14), 80.1\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178885", "output": "4.15 4.15 4.15\n60 60 60\nTi 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nGe -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VPHO5.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.22), 18.0\u00b0(0.23), 22.3\u00b0(0.08), 26.1\u00b0(1.0), 28.0\u00b0(0.5), 32.6\u00b0(0.07), 34.0\u00b0(0.13), 34.9\u00b0(0.13), 35.9\u00b0(0.31), 36.9\u00b0(0.12), 39.7\u00b0(0.12), 41.6\u00b0(0.09), 43.5\u00b0(0.12), 44.7\u00b0(0.11), 48.2\u00b0(0.07), 53.0\u00b0(0.13), 53.7\u00b0(0.16), 55.0\u00b0(0.13), 56.3\u00b0(0.07), 57.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143290", "output": "5.30 5.52 7.56\n108 109 95\nLi 0.512 0.147 0.838\nLi 0.762 0.386 0.688\nLi 0.238 0.614 0.312\nLi 0.488 0.853 0.162\nV 0.000 -0.000 0.500\nV 0.000 0.000 0.000\nP 0.673 0.373 0.240\nP 0.327 0.627 0.760\nH 0.667 0.905 0.634\nH 0.333 0.095 0.366\nO 0.274 0.760 0.601\nO 0.818 0.060 0.723\nO 0.726 0.240 0.399\nO 0.347 0.337 0.663\nO 0.391 0.226 0.064\nO 0.897 0.358 0.152\nO 0.103 0.642 0.848\nO 0.609 0.774 0.936\nO 0.653 0.663 0.337\nO 0.182 0.940 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTe.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.22), 27.5\u00b0(0.38), 34.4\u00b0(1.0), 43.8\u00b0(0.5), 47.9\u00b0(0.11), 52.5\u00b0(0.06), 54.7\u00b0(0.06), 56.8\u00b0(0.23), 66.9\u00b0(0.25), 74.4\u00b0(0.21), 80.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79219", "output": "4.14 4.14 7.60\n90 90 119\nTm 0.000 0.000 0.500\nTm 0.000 0.000 0.000\nTe 0.667 0.333 0.750\nTe 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CrCl4.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.34), 22.3\u00b0(0.1), 24.5\u00b0(0.78), 25.3\u00b0(0.98), 27.7\u00b0(0.2), 33.4\u00b0(0.23), 34.0\u00b0(0.94), 36.1\u00b0(1.0), 42.7\u00b0(0.18), 45.5\u00b0(0.12), 50.3\u00b0(0.4), 52.0\u00b0(0.32), 59.4\u00b0(0.16), 63.5\u00b0(0.18), 76.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166883", "output": "4.97 4.97 8.70\n106 106 90\nRb 0.641 0.641 0.283\nRb 0.359 0.359 0.717\nCr -0.000 0.000 -0.000\nCl 0.500 0.000 -0.000\nCl 0.846 0.846 0.690\nCl -0.000 0.500 -0.000\nCl 0.154 0.154 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfB11.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.5), 21.2\u00b0(0.34), 22.4\u00b0(1.0), 23.5\u00b0(0.64), 26.6\u00b0(0.29), 30.3\u00b0(0.18), 34.4\u00b0(0.32), 36.7\u00b0(0.28), 37.2\u00b0(0.29), 38.2\u00b0(0.13), 39.4\u00b0(0.19), 41.4\u00b0(0.24), 42.6\u00b0(0.27), 44.5\u00b0(0.14), 45.1\u00b0(0.1), 45.7\u00b0(0.14), 48.1\u00b0(0.11), 50.0\u00b0(0.2), 51.7\u00b0(0.11), 53.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125117", "output": "5.35 5.93 5.35\n50 54 50\nHf 0.080 0.503 0.080\nB 0.001 0.047 0.641\nB 0.641 0.047 0.001\nB 0.353 0.991 -0.004\nB 0.949 0.316 0.949\nB -0.004 0.991 0.353\nB 0.243 0.665 0.243\nB 0.225 0.212 0.613\nB 0.613 0.212 0.225\nB 0.385 0.803 0.784\nB 0.731 0.411 0.731\nB 0.784 0.803 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2AgAu.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 52.0\u00b0(0.18), 65.0\u00b0(0.4), 76.7\u00b0(0.13), 87.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41566", "output": "4.97 4.97 4.97\n60 60 60\nLu 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nAg 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho6WO12.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.32), 29.6\u00b0(1.0), 34.1\u00b0(0.43), 48.4\u00b0(0.24), 49.4\u00b0(0.26), 57.3\u00b0(0.1), 58.2\u00b0(0.23), 58.7\u00b0(0.11), 61.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11758", "output": "6.43 6.43 6.43\n98 98 98\nHo 0.314 0.612 0.143\nHo 0.612 0.143 0.314\nHo 0.388 0.857 0.686\nHo 0.686 0.388 0.857\nHo 0.143 0.314 0.612\nHo 0.857 0.686 0.388\nW 0.000 0.000 0.000\nO 0.966 0.076 0.298\nO 0.702 0.034 0.924\nO 0.432 0.177 0.589\nO 0.298 0.966 0.076\nO 0.034 0.924 0.702\nO 0.411 0.568 0.823\nO 0.823 0.411 0.568\nO 0.568 0.823 0.411\nO 0.589 0.432 0.177\nO 0.177 0.589 0.432\nO 0.076 0.298 0.966\nO 0.924 0.702 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdF2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 27.5\u00b0(0.15), 31.9\u00b0(0.5), 33.5\u00b0(0.45), 37.3\u00b0(0.34), 38.1\u00b0(0.06), 42.6\u00b0(0.1), 47.0\u00b0(0.37), 47.7\u00b0(0.3), 50.6\u00b0(0.06), 56.8\u00b0(0.09), 58.5\u00b0(0.32), 60.4\u00b0(0.08), 66.0\u00b0(0.06), 66.7\u00b0(0.15), 68.4\u00b0(0.06), 70.0\u00b0(0.15), 75.2\u00b0(0.08), 76.8\u00b0(0.08), 86.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115398", "output": "3.24 2.80 4.72\n90 90 90\nPd 0.467 0.000 0.000\nF -0.033 0.000 0.744\nF -0.033 0.000 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuPb3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.1), 26.5\u00b0(0.1), 32.6\u00b0(1.0), 37.8\u00b0(0.47), 42.5\u00b0(0.06), 54.6\u00b0(0.36), 65.1\u00b0(0.41), 68.3\u00b0(0.11), 80.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126377", "output": "4.75 4.75 4.75\n90 90 90\nCu 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTi2Zn3.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.05), 39.8\u00b0(1.0), 57.5\u00b0(0.14), 72.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190839", "output": "3.21 3.21 9.56\n90 90 90\nSc 0.500 0.500 0.500\nTi 0.500 0.500 0.841\nTi 0.500 0.500 0.159\nZn -0.000 0.000 0.000\nZn 0.000 -0.000 0.683\nZn -0.000 0.000 0.317"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H6PbCNCl3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 21.4\u00b0(0.22), 22.1\u00b0(0.77), 31.0\u00b0(0.3), 31.4\u00b0(0.26), 31.7\u00b0(0.32), 34.5\u00b0(0.15), 34.9\u00b0(0.21), 35.4\u00b0(0.53), 38.6\u00b0(0.11), 39.2\u00b0(0.24), 43.7\u00b0(0.09), 44.9\u00b0(0.2), 45.2\u00b0(0.19), 45.7\u00b0(0.09), 46.7\u00b0(0.11), 47.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7130", "output": "5.70 5.64 5.78\n90 87 89\nH 0.940 1.000 0.758\nH 0.804 0.160 -0.004\nH 0.804 0.840 -0.004\nH 0.229 0.150 0.021\nH 0.229 0.850 0.021\nH 0.107 1.000 0.243\nPb 0.482 0.500 0.493\nC 0.902 -0.000 0.945\nN 0.130 1.000 0.065\nCl 0.434 0.500 0.987\nCl 0.440 1.000 0.530\nCl 0.976 0.500 0.441"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoTe2.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.14), 25.0\u00b0(0.27), 28.2\u00b0(0.78), 35.9\u00b0(1.0), 44.3\u00b0(0.25), 46.1\u00b0(0.67), 51.7\u00b0(0.26), 58.3\u00b0(0.11), 59.9\u00b0(0.2), 64.5\u00b0(0.11), 71.7\u00b0(0.33), 76.1\u00b0(0.08), 77.2\u00b0(0.07), 87.1\u00b0(0.11), 88.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186258", "output": "3.54 3.54 7.11\n90 90 90\nTi 0.500 0.500 0.660\nCo 0.000 0.000 0.844\nTe -0.000 0.000 0.482\nTe 0.500 0.500 0.024"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMgPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.54), 25.7\u00b0(0.32), 27.6\u00b0(0.14), 32.4\u00b0(0.69), 35.3\u00b0(1.0), 36.8\u00b0(0.14), 41.9\u00b0(0.42), 43.1\u00b0(0.4), 44.1\u00b0(0.25), 48.8\u00b0(0.17), 50.8\u00b0(0.19), 56.0\u00b0(0.16), 62.5\u00b0(0.26), 66.2\u00b0(0.09), 67.1\u00b0(0.29), 67.9\u00b0(0.12), 75.4\u00b0(0.12), 77.4\u00b0(0.14), 83.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17435", "output": "7.46 7.46 4.11\n90 90 120\nSm 0.589 0.589 0.000\nSm 0.411 -0.000 0.000\nSm -0.000 0.411 0.000\nMg 0.000 0.757 0.500\nMg 0.243 0.243 0.500\nMg 0.757 0.000 0.500\nPt 0.000 0.000 0.000\nPt 0.333 0.667 0.500\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAsBr2.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 42.5\u00b0(0.87), 52.7\u00b0(0.36), 61.8\u00b0(0.11), 70.1\u00b0(0.25), 77.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135640", "output": "4.24 4.24 6.04\n90 90 90\nCd 0.500 0.500 0.503\nAs 0.000 0.000 0.002\nBr 0.000 0.000 0.502\nBr 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7SbO6.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.71), 19.6\u00b0(1.0), 20.1\u00b0(0.53), 22.2\u00b0(0.76), 22.6\u00b0(0.5), 30.2\u00b0(0.19), 30.9\u00b0(0.2), 35.2\u00b0(0.18), 35.8\u00b0(0.13), 37.2\u00b0(0.35), 38.5\u00b0(0.32), 39.1\u00b0(0.15), 49.0\u00b0(0.25), 49.7\u00b0(0.09), 50.5\u00b0(0.14), 52.9\u00b0(0.09), 58.2\u00b0(0.09), 59.2\u00b0(0.1), 59.7\u00b0(0.09), 65.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13360", "output": "5.36 5.43 5.85\n63 64 60\nLi 0.102 0.740 0.624\nLi 0.478 0.147 0.617\nLi 0.353 0.348 0.988\nLi 0.613 0.636 0.061\nLi 0.496 0.900 0.370\nLi 0.914 0.240 0.353\nLi 0.802 0.500 0.619\nSb 0.005 0.986 0.006\nO 0.091 0.364 0.791\nO 0.233 0.913 0.242\nO 0.628 0.219 0.233\nO 0.386 0.763 0.766\nO 0.784 0.100 0.741\nO 0.887 0.632 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnCN.\nThe XRD pattern shows main peaks at: 25.6\u00b0(1.0), 27.7\u00b0(0.48), 38.1\u00b0(0.71), 45.2\u00b0(0.4), 52.7\u00b0(0.15), 53.8\u00b0(0.48), 57.1\u00b0(0.07), 60.5\u00b0(0.22), 63.6\u00b0(0.19), 75.6\u00b0(0.16), 78.6\u00b0(0.21), 81.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117921", "output": "4.01 4.01 3.23\n90 90 120\nSn 0.667 0.333 0.000\nC 0.000 0.000 0.000\nN 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTmC2O6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(1.0), 17.3\u00b0(0.2), 18.8\u00b0(0.08), 22.7\u00b0(0.34), 23.4\u00b0(0.39), 27.8\u00b0(0.63), 29.2\u00b0(0.78), 32.0\u00b0(0.11), 35.6\u00b0(0.11), 36.0\u00b0(0.24), 38.0\u00b0(0.07), 42.0\u00b0(0.1), 43.4\u00b0(0.17), 44.7\u00b0(0.15), 45.1\u00b0(0.27), 46.6\u00b0(0.14), 47.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145301", "output": "6.31 6.31 6.82\n76 76 97\nK 0.621 0.379 0.750\nK 0.379 0.621 0.250\nTm 0.093 0.907 0.750\nTm 0.907 0.093 0.250\nC 0.644 0.894 0.754\nC 0.356 0.106 0.246\nC 0.106 0.356 0.746\nC 0.894 0.644 0.254\nO 0.201 0.964 0.397\nO 0.799 0.036 0.603\nO 0.753 0.713 0.383\nO 0.247 0.287 0.617\nO 0.287 0.247 0.117\nO 0.560 0.097 0.225\nO 0.903 0.440 0.275\nO 0.097 0.560 0.725\nO 0.964 0.201 0.897\nO 0.440 0.903 0.775\nO 0.713 0.753 0.883\nO 0.036 0.799 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoMo.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.06), 42.7\u00b0(1.0), 62.0\u00b0(0.16), 78.2\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36111", "output": "2.99 2.99 2.99\n90 90 90\nCo 0.500 0.500 0.500\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAuCl.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.11), 11.7\u00b0(1.0), 15.2\u00b0(0.17), 16.6\u00b0(0.43), 19.2\u00b0(0.1), 23.5\u00b0(0.21), 26.3\u00b0(0.31), 28.1\u00b0(0.08), 31.7\u00b0(0.17), 33.5\u00b0(0.08), 33.9\u00b0(0.15), 35.6\u00b0(0.07), 37.6\u00b0(0.11), 38.0\u00b0(0.11), 39.9\u00b0(0.19), 43.1\u00b0(0.08), 45.1\u00b0(0.06), 46.8\u00b0(0.06), 48.4\u00b0(0.11), 53.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114445", "output": "7.57 7.57 9.11\n90 90 90\nBa 0.000 0.000 -0.001\nAu 0.000 0.000 0.321\nCl 0.000 0.000 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeHo8.\nThe XRD pattern shows main peaks at: 29.6\u00b0(0.37), 30.3\u00b0(0.17), 32.7\u00b0(1.0), 34.5\u00b0(0.9), 52.1\u00b0(0.36), 62.9\u00b0(0.14), 64.0\u00b0(0.15), 86.1\u00b0(0.14), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130747", "output": "3.51 3.51 25.17\n90 90 120\nCe 0.000 0.000 0.000\nHo 0.000 0.000 0.221\nHo 0.667 0.333 0.110\nHo 0.667 0.333 0.333\nHo 0.667 0.333 0.556\nHo 0.333 0.667 0.444\nHo 0.333 0.667 0.667\nHo 0.333 0.667 0.890\nHo 0.000 0.000 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuO.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.18), 30.6\u00b0(0.79), 43.9\u00b0(1.0), 52.0\u00b0(0.08), 54.4\u00b0(0.18), 63.8\u00b0(0.15), 72.4\u00b0(0.25), 80.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36296", "output": "4.13 4.13 4.13\n60 60 60\nK 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3AlC2.\nThe XRD pattern shows main peaks at: 9.2\u00b0(0.46), 18.4\u00b0(0.11), 33.2\u00b0(0.46), 34.2\u00b0(0.17), 35.8\u00b0(0.17), 37.9\u00b0(1.0), 40.6\u00b0(0.46), 58.7\u00b0(0.35), 72.0\u00b0(0.14), 73.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36743", "output": "3.15 3.15 19.25\n90 90 119\nNb 0.667 0.333 0.634\nNb 0.333 0.667 0.134\nNb 0.333 0.667 0.366\nNb 0.667 0.333 0.866\nNb 0.000 0.000 0.500\nNb 0.000 0.000 0.000\nAl 0.000 0.000 0.250\nAl 0.000 0.000 0.750\nC 0.333 0.667 0.569\nC 0.667 0.333 0.069\nC 0.333 0.667 0.931\nC 0.667 0.333 0.431"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.18), 28.2\u00b0(1.0), 30.1\u00b0(0.25), 37.2\u00b0(0.08), 43.1\u00b0(0.19), 48.6\u00b0(0.29), 52.3\u00b0(0.28), 58.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8514", "output": "9.66 5.94 6.40\n117 139 90\nSi 0.250 0.250 0.500\nSi 0.750 0.750 0.500\nSe 0.625 0.281 0.001\nSe 0.124 0.219 -0.001\nSe 0.375 0.719 -0.001\nSe 0.876 0.781 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4Cd3Au5.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.21), 23.2\u00b0(1.0), 24.0\u00b0(0.46), 31.5\u00b0(0.16), 32.1\u00b0(0.43), 33.6\u00b0(0.75), 36.9\u00b0(0.66), 38.0\u00b0(0.1), 38.9\u00b0(0.74), 40.4\u00b0(0.15), 41.8\u00b0(0.35), 42.5\u00b0(0.45), 43.6\u00b0(0.37), 44.5\u00b0(0.17), 47.6\u00b0(0.11), 49.4\u00b0(0.15), 60.1\u00b0(0.1), 61.1\u00b0(0.24), 67.8\u00b0(0.19), 74.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143210", "output": "4.25 7.40 8.92\n90 90 90\nCa 0.500 0.550 0.812\nCa 0.500 0.046 0.679\nCa 0.000 0.457 0.195\nCa 0.000 0.935 0.323\nCd 0.500 0.143 0.062\nCd 0.000 0.366 0.559\nCd 0.000 0.866 0.938\nAu 0.500 0.740 0.123\nAu 0.500 0.234 0.372\nAu 0.000 0.262 0.869\nAu 0.000 0.758 0.633\nAu 0.500 0.644 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdO2.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.95), 33.4\u00b0(1.0), 47.9\u00b0(0.58), 56.9\u00b0(0.61), 59.7\u00b0(0.18), 70.1\u00b0(0.06), 77.5\u00b0(0.24), 79.9\u00b0(0.2), 89.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9118", "output": "5.37 5.37 5.37\n90 90 90\nCd 0.500 0.000 0.000\nCd 0.000 0.000 0.500\nCd 0.000 0.500 0.000\nCd 0.500 0.500 0.500\nO 0.081 0.419 0.581\nO 0.419 0.581 0.081\nO 0.581 0.081 0.419\nO 0.919 0.919 0.919\nO 0.081 0.081 0.081\nO 0.419 0.919 0.581\nO 0.581 0.419 0.919\nO 0.919 0.581 0.419"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCrO4.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.29), 24.2\u00b0(1.0), 32.7\u00b0(0.7), 34.4\u00b0(0.2), 39.3\u00b0(0.13), 48.2\u00b0(0.58), 49.5\u00b0(0.16), 55.8\u00b0(0.13), 60.6\u00b0(0.17), 63.0\u00b0(0.11), 68.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11784", "output": "6.12 6.12 6.12\n106 106 116\nNd 0.125 0.875 0.250\nNd 0.875 0.125 0.750\nCr 0.375 0.625 0.750\nCr 0.625 0.375 0.250\nO 0.794 0.723 0.429\nO 0.365 0.794 0.571\nO 0.723 0.794 0.929\nO 0.794 0.365 0.071\nO 0.635 0.206 0.429\nO 0.206 0.277 0.571\nO 0.206 0.635 0.929\nO 0.277 0.206 0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MnWO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.29), 22.2\u00b0(0.07), 31.6\u00b0(1.0), 37.2\u00b0(0.11), 45.2\u00b0(0.23), 56.2\u00b0(0.31), 66.0\u00b0(0.13), 74.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96982", "output": "5.67 5.68 7.98\n90 90 90\nSr 0.979 0.997 0.750\nSr 0.479 0.503 0.750\nSr 0.521 0.497 0.250\nSr 0.021 0.003 0.250\nMn 0.000 0.500 -0.000\nMn 0.500 -0.000 0.500\nW 0.500 0.000 0.000\nW 0.000 0.500 0.500\nO 0.491 0.942 0.241\nO 0.991 0.558 0.259\nO 0.268 0.288 0.469\nO 0.286 0.266 0.030\nO 0.786 0.234 0.470\nO 0.714 0.734 0.970\nO 0.214 0.766 0.530\nO 0.232 0.788 0.969\nO 0.732 0.712 0.531\nO 0.768 0.212 0.031\nO 0.009 0.442 0.741\nO 0.509 0.058 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3B2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.11), 29.6\u00b0(0.06), 35.0\u00b0(0.55), 37.1\u00b0(0.44), 43.5\u00b0(1.0), 44.7\u00b0(0.29), 46.5\u00b0(0.77), 50.4\u00b0(0.42), 61.4\u00b0(0.17), 67.4\u00b0(0.15), 72.7\u00b0(0.11), 75.3\u00b0(0.18), 77.4\u00b0(0.24), 79.1\u00b0(0.09), 83.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20390", "output": "5.73 5.73 3.02\n90 90 90\nV 0.000 0.000 0.000\nV 0.500 0.500 0.000\nV 0.320 0.820 0.500\nV 0.820 0.680 0.500\nV 0.180 0.320 0.500\nV 0.680 0.180 0.500\nB 0.109 0.609 0.000\nB 0.609 0.891 0.000\nB 0.391 0.109 0.000\nB 0.891 0.391 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaF5.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.97), 22.5\u00b0(1.0), 25.9\u00b0(0.68), 31.5\u00b0(0.5), 36.0\u00b0(0.19), 37.4\u00b0(0.27), 38.3\u00b0(0.14), 39.7\u00b0(0.23), 41.1\u00b0(0.14), 45.9\u00b0(0.09), 49.2\u00b0(0.54), 51.5\u00b0(0.22), 53.3\u00b0(0.14), 54.6\u00b0(0.31), 56.3\u00b0(0.1), 57.5\u00b0(0.2), 58.4\u00b0(0.08), 61.2\u00b0(0.06), 64.8\u00b0(0.1), 72.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8294", "output": "3.71 5.38 5.38\n48 69 69\nTa 0.000 0.000 0.000\nF 0.500 0.767 0.233\nF 0.500 0.233 0.767\nF 0.793 0.207 0.207\nF 0.207 0.793 0.793\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KN3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.07), 29.3\u00b0(0.38), 33.1\u00b0(1.0), 35.3\u00b0(0.15), 39.3\u00b0(0.13), 41.9\u00b0(0.15), 47.1\u00b0(0.13), 52.7\u00b0(0.07), 54.4\u00b0(0.14), 61.4\u00b0(0.07), 67.0\u00b0(0.06), 68.8\u00b0(0.06), 69.4\u00b0(0.05), 70.9\u00b0(0.09), 73.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86321", "output": "5.54 5.54 5.54\n102 113 113\nK 0.000 0.750 0.750\nK 0.000 0.250 0.250\nN 0.500 0.000 0.500\nN 0.500 0.500 0.000\nN 0.225 0.863 0.363\nN 0.775 0.137 0.637\nN 0.500 0.637 0.863\nN 0.500 0.363 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Cr.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 20.8\u00b0(0.81), 36.8\u00b0(0.34), 38.3\u00b0(0.09), 42.6\u00b0(0.76), 49.1\u00b0(0.09), 53.0\u00b0(0.21), 57.3\u00b0(0.22), 70.1\u00b0(0.12), 78.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69916", "output": "2.44 2.44 8.54\n90 90 90\nNa 0.500 0.500 0.500\nBe 0.000 0.000 0.799\nBe 0.000 0.000 0.201\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Mn3WO8.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.5), 18.4\u00b0(1.0), 20.8\u00b0(0.29), 29.1\u00b0(0.13), 29.9\u00b0(0.11), 34.4\u00b0(0.54), 36.1\u00b0(0.26), 42.3\u00b0(0.72), 46.5\u00b0(0.22), 60.4\u00b0(0.23), 63.7\u00b0(0.19), 76.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44719", "output": "10.25 10.25 14.44\n20 20 34\nLi -0.000 0.000 0.500\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.500\nMn 0.000 0.500 -0.000\nMn 0.500 0.000 0.000\nMn 0.500 0.500 0.000\nW 0.000 0.000 0.000\nO 0.000 0.000 0.263\nO 0.000 0.541 0.225\nO 0.541 0.000 0.225\nO -0.000 -0.000 0.737\nO 0.459 0.459 0.308\nO -0.000 0.459 0.775\nO 0.459 -0.000 0.775\nO 0.541 0.541 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiI3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(1.0), 25.2\u00b0(0.46), 31.2\u00b0(0.43), 34.3\u00b0(0.19), 36.0\u00b0(0.15), 41.0\u00b0(0.12), 43.0\u00b0(0.13), 43.5\u00b0(0.18), 44.4\u00b0(0.16), 48.7\u00b0(0.13), 51.1\u00b0(0.09), 51.7\u00b0(0.06), 53.6\u00b0(0.09), 63.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115200", "output": "6.22 6.36 5.54\n137 80 97\nLi 0.042 0.210 0.078\nI 0.758 0.711 0.694\nI 0.139 0.351 0.680\nI 0.461 0.013 0.644"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 31.6\u00b0(0.81), 43.0\u00b0(0.34), 44.1\u00b0(0.71), 54.3\u00b0(0.19), 61.6\u00b0(0.27), 62.4\u00b0(0.12), 63.3\u00b0(0.23), 70.7\u00b0(0.17), 71.6\u00b0(0.18), 78.0\u00b0(0.27), 87.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78348", "output": "3.22 4.51 4.51\n82 69 69\nSn 0.250 0.500 0.500\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTlF3.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.29), 29.7\u00b0(1.0), 36.6\u00b0(0.27), 42.5\u00b0(0.33), 47.8\u00b0(0.16), 52.7\u00b0(0.4), 61.6\u00b0(0.21), 65.8\u00b0(0.09), 69.9\u00b0(0.18), 73.8\u00b0(0.1), 77.7\u00b0(0.07), 85.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120153", "output": "4.26 4.26 4.26\n90 90 90\nMn 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nF 0.000 0.500 0.000\nF 0.000 0.000 0.500\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2VTc.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.2), 21.6\u00b0(0.2), 33.5\u00b0(0.07), 35.4\u00b0(0.6), 38.1\u00b0(1.0), 40.1\u00b0(0.47), 53.1\u00b0(0.7), 54.6\u00b0(0.35), 67.6\u00b0(0.09), 71.6\u00b0(0.13), 78.7\u00b0(0.11), 81.6\u00b0(0.1), 82.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81116", "output": "10.13 5.71 5.71\n46 27 27\nTi 0.749 0.000 0.000\nTi 0.251 -0.000 -0.000\nV 0.000 0.000 0.000\nTc 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cs2PdI6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.08), 19.8\u00b0(0.06), 24.1\u00b0(0.2), 28.0\u00b0(1.0), 31.2\u00b0(0.29), 31.6\u00b0(0.16), 39.7\u00b0(0.09), 40.3\u00b0(0.26), 47.4\u00b0(0.33), 49.4\u00b0(0.14), 58.4\u00b0(0.06), 60.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8692", "output": "7.79 7.79 7.79\n108 109 109\nCs 0.500 0.750 0.250\nCs 0.500 0.250 0.750\nPd 0.000 0.000 0.000\nI 0.577 0.788 0.788\nI 0.000 0.788 0.212\nI -0.000 0.212 0.788\nI 0.423 0.212 0.212\nI 0.000 0.665 0.665\nI -0.000 0.335 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 22.3\u00b0(0.59), 25.9\u00b0(0.31), 33.8\u00b0(0.07), 36.2\u00b0(0.2), 41.3\u00b0(0.14), 45.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88050", "output": "5.32 5.32 5.32\n97 97 97\nSi 0.717 0.283 0.500\nSi 0.500 0.717 0.283\nSi 0.283 0.500 0.717\nO 0.308 0.692 0.500\nO 0.500 0.308 0.692\nO 0.692 0.500 0.308\nO 0.000 0.332 0.668\nO 0.668 0.000 0.332\nO 0.332 0.668 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScO7.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.48), 23.6\u00b0(0.12), 25.4\u00b0(0.08), 26.1\u00b0(0.71), 34.1\u00b0(0.46), 36.7\u00b0(0.29), 38.2\u00b0(1.0), 38.8\u00b0(0.2), 39.4\u00b0(0.24), 40.3\u00b0(0.09), 43.7\u00b0(0.15), 46.9\u00b0(0.06), 49.0\u00b0(0.09), 50.8\u00b0(0.07), 53.7\u00b0(0.16), 55.6\u00b0(0.08), 57.2\u00b0(0.09), 61.6\u00b0(0.15), 67.9\u00b0(0.08), 69.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124606", "output": "4.16 5.14 5.14\n71 70 70\nSc 0.596 0.331 0.825\nO -0.598 0.175 0.670\nO 0.169 0.715 0.220\nO 0.832 0.780 0.285\nO 0.807 0.221 0.221\nO 0.195 0.778 0.779\nO 0.161 0.152 0.153\nO 0.840 0.847 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlRh.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.29), 30.5\u00b0(1.0), 31.9\u00b0(0.36), 45.7\u00b0(0.12), 48.7\u00b0(0.36), 53.3\u00b0(0.3), 60.2\u00b0(0.06), 62.7\u00b0(0.13), 63.5\u00b0(0.15), 72.8\u00b0(0.06), 75.1\u00b0(0.22), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64021", "output": "6.87 6.87 6.87\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nTl 0.000 0.000 0.000\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BiSb.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 42.3\u00b0(0.2), 52.5\u00b0(0.39), 61.4\u00b0(0.13), 69.6\u00b0(0.18), 84.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69289", "output": "6.04 6.04 6.04\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nBi 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGe.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.21), 28.7\u00b0(0.79), 30.8\u00b0(0.96), 32.1\u00b0(0.93), 34.4\u00b0(1.0), 36.1\u00b0(0.58), 39.1\u00b0(0.85), 42.5\u00b0(0.16), 44.3\u00b0(0.43), 46.7\u00b0(0.32), 50.6\u00b0(0.14), 55.8\u00b0(0.4), 56.4\u00b0(0.19), 57.5\u00b0(0.16), 58.4\u00b0(0.28), 62.8\u00b0(0.25), 66.4\u00b0(0.22), 69.2\u00b0(0.21), 71.6\u00b0(0.16), 75.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149674", "output": "4.09 5.92 8.23\n90 90 90\nCe 0.750 0.879 0.183\nCe 0.250 0.379 0.317\nCe 0.250 0.121 0.817\nCe 0.750 0.621 0.683\nGe 0.750 0.358 0.038\nGe 0.250 0.858 0.462\nGe 0.250 0.642 0.962\nGe 0.750 0.142 0.538"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa3F.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.25), 28.9\u00b0(0.22), 35.6\u00b0(1.0), 41.3\u00b0(0.48), 46.5\u00b0(0.12), 51.2\u00b0(0.1), 59.9\u00b0(0.33), 63.9\u00b0(0.06), 71.6\u00b0(0.39), 75.4\u00b0(0.11), 82.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125681", "output": "4.37 4.37 4.37\n90 90 90\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500\nF 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3ZnH5.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.15), 24.0\u00b0(0.11), 28.0\u00b0(0.25), 28.9\u00b0(1.0), 32.1\u00b0(0.26), 34.1\u00b0(0.24), 36.3\u00b0(0.15), 37.9\u00b0(0.11), 40.4\u00b0(0.06), 41.7\u00b0(0.12), 47.5\u00b0(0.18), 49.1\u00b0(0.07), 51.4\u00b0(0.07), 51.9\u00b0(0.11), 55.2\u00b0(0.19), 57.9\u00b0(0.1), 65.4\u00b0(0.1), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51747", "output": "7.67 7.67 7.67\n122 122 86\nK 0.179 0.679 0.858\nK 0.821 0.321 0.142\nK 0.679 0.821 0.500\nK 0.321 0.179 0.500\nK 0.250 0.250 0.000\nK 0.750 0.750 0.000\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nH 0.289 0.533 0.500\nH 0.033 0.789 0.500\nH 0.789 0.289 0.755\nH 0.533 0.033 0.245\nH 0.467 0.967 0.755\nH 0.967 0.211 0.500\nH 0.211 0.711 0.245\nH 0.500 0.500 0.000\nH 0.711 0.467 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4MgSi2Se6.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.06), 24.2\u00b0(0.24), 26.4\u00b0(0.12), 27.2\u00b0(0.22), 30.4\u00b0(1.0), 41.2\u00b0(0.11), 42.1\u00b0(0.2), 44.9\u00b0(0.26), 45.9\u00b0(0.11), 48.8\u00b0(0.07), 49.6\u00b0(0.07), 52.0\u00b0(0.05), 54.4\u00b0(0.06), 56.0\u00b0(0.11), 63.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141900", "output": "7.07 7.07 7.05\n80 80 114\nNa 0.512 0.488 0.500\nNa 0.359 0.641 -0.000\nNa 0.683 0.317 0.000\nNa 0.047 0.953 0.000\nMg 0.873 0.127 0.500\nSi 0.356 0.962 0.445\nSi 0.038 0.644 0.555\nSe 0.261 0.201 0.267\nSe 0.799 0.739 0.733\nSe 0.472 0.060 0.718\nSe 0.940 0.528 0.282\nSe 0.621 0.918 0.253\nSe 0.082 0.379 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoC2O6.\nThe XRD pattern shows main peaks at: 14.6\u00b0(1.0), 17.2\u00b0(0.18), 18.6\u00b0(0.08), 22.6\u00b0(0.34), 23.2\u00b0(0.41), 27.7\u00b0(0.69), 29.0\u00b0(0.78), 31.7\u00b0(0.12), 35.4\u00b0(0.1), 35.9\u00b0(0.25), 37.7\u00b0(0.08), 41.9\u00b0(0.11), 43.1\u00b0(0.16), 44.4\u00b0(0.15), 44.8\u00b0(0.26), 46.4\u00b0(0.15), 47.4\u00b0(0.13), 52.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167649", "output": "6.36 6.36 6.85\n103 103 97\nK 0.877 0.123 0.750\nK 0.123 0.877 0.250\nHo 0.406 0.594 0.750\nHo 0.594 0.406 0.250\nC 0.144 0.391 0.243\nC 0.609 0.856 0.257\nC 0.856 0.609 0.757\nC 0.391 0.144 0.743\nO 0.402 0.941 0.720\nO 0.059 0.598 0.780\nO 0.598 0.059 0.280\nO 0.941 0.402 0.220\nO 0.250 0.212 0.616\nO 0.788 0.750 0.884\nO 0.750 0.788 0.384\nO 0.212 0.250 0.116\nO 0.533 0.298 0.894\nO 0.702 0.467 0.606\nO 0.467 0.702 0.106\nO 0.298 0.533 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTl.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.16), 33.6\u00b0(1.0), 41.4\u00b0(0.06), 48.2\u00b0(0.2), 54.3\u00b0(0.08), 60.0\u00b0(0.41), 70.5\u00b0(0.12), 80.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16624", "output": "3.78 3.78 3.78\n90 90 90\nY 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Zn.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 44.7\u00b0(0.33), 45.9\u00b0(0.86), 46.6\u00b0(0.2), 56.7\u00b0(0.21), 65.4\u00b0(0.19), 66.6\u00b0(0.08), 75.0\u00b0(0.11), 76.4\u00b0(0.17), 84.4\u00b0(0.06), 86.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69843", "output": "4.52 4.52 4.52\n137 137 60\nMn 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nZn 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiAlF6.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.26), 21.9\u00b0(0.12), 26.6\u00b0(1.0), 35.2\u00b0(0.08), 39.4\u00b0(0.4), 40.5\u00b0(0.2), 44.6\u00b0(0.19), 50.3\u00b0(0.41), 55.0\u00b0(0.06), 58.0\u00b0(0.22), 63.1\u00b0(0.14), 66.7\u00b0(0.07), 80.5\u00b0(0.1), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21388", "output": "5.10 5.10 10.31\n90 90 119\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nLi 0.333 0.667 0.250\nLi 0.667 0.333 0.750\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750\nF 0.642 0.028 0.352\nF 0.358 0.386 0.852\nF 0.972 0.614 0.352\nF 0.386 0.028 0.148\nF 0.642 0.614 0.148\nF 0.028 0.386 0.648\nF 0.614 0.642 0.648\nF 0.028 0.642 0.852\nF 0.358 0.972 0.648\nF 0.972 0.358 0.148\nF 0.386 0.358 0.352\nF 0.614 0.972 0.852"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2SeCl6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.07), 18.0\u00b0(0.4), 25.5\u00b0(1.0), 31.4\u00b0(0.74), 36.4\u00b0(0.6), 40.9\u00b0(0.24), 45.0\u00b0(0.49), 52.5\u00b0(0.38), 59.2\u00b0(0.22), 62.4\u00b0(0.23), 65.5\u00b0(0.13), 71.6\u00b0(0.06), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157622", "output": "6.98 6.98 6.98\n60 60 60\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nSe 0.000 0.000 0.000\nCl 0.753 0.753 0.247\nCl 0.753 0.247 0.247\nCl 0.247 0.753 0.247\nCl 0.247 0.247 0.753\nCl 0.753 0.247 0.753\nCl 0.247 0.753 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCuNi2.\nThe XRD pattern shows main peaks at: 40.3\u00b0(0.18), 40.8\u00b0(0.18), 42.7\u00b0(0.39), 45.8\u00b0(1.0), 46.3\u00b0(0.39), 60.1\u00b0(0.1), 60.5\u00b0(0.1), 72.9\u00b0(0.07), 73.9\u00b0(0.13), 80.4\u00b0(0.17), 88.3\u00b0(0.09), 89.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91676", "output": "4.24 4.42 5.19\n90 90 90\nTi 0.750 0.330 0.750\nTi 0.250 0.670 0.250\nCu 0.250 0.690 0.750\nCu 0.750 0.310 0.250\nNi 0.750 0.825 0.999\nNi 0.750 0.825 0.501\nNi 0.250 0.175 0.001\nNi 0.250 0.175 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAlCoRu.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.09), 29.3\u00b0(0.21), 41.9\u00b0(1.0), 52.0\u00b0(0.05), 60.8\u00b0(0.15), 76.6\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191573", "output": "4.31 4.31 4.31\n60 60 60\nSc 0.500 0.500 0.500\nRu 0.250 0.250 0.250\nCo 0.750 0.750 0.750\nAl -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AlH6.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 42.7\u00b0(0.33), 52.6\u00b0(0.16), 53.0\u00b0(0.31), 61.7\u00b0(0.09), 70.1\u00b0(0.12), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55711", "output": "6.01 5.97 10.34\n90 124 90\nK 0.500 0.500 0.000\nK 0.500 0.000 0.500\nK 0.757 0.978 0.252\nK 0.243 0.478 0.248\nK 0.243 0.022 0.748\nK 0.757 0.522 0.752\nAl -0.000 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.267 0.488 0.705\nH 0.733 0.988 0.795\nH 0.198 0.679 0.466\nH 0.802 0.179 0.034\nH 0.802 0.321 0.534\nH 0.139 0.238 0.966\nH 0.861 0.762 0.034\nH 0.139 0.262 0.466\nH 0.267 0.012 0.205\nH 0.861 0.738 0.534\nH 0.198 0.821 0.966\nH 0.733 0.512 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBO3.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 35.5\u00b0(1.0), 43.9\u00b0(0.54), 51.1\u00b0(0.31), 57.7\u00b0(0.41), 63.8\u00b0(0.37), 75.2\u00b0(0.18), 80.6\u00b0(0.23), 86.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115472", "output": "3.58 3.58 3.58\n90 90 90\nBi 0.500 0.500 0.500\nB 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNiF2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.77), 36.0\u00b0(1.0), 44.4\u00b0(0.2), 51.8\u00b0(0.6), 61.6\u00b0(0.33), 64.7\u00b0(0.17), 70.6\u00b0(0.09), 76.3\u00b0(0.07), 81.8\u00b0(0.08), 84.6\u00b0(0.13), 87.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134812", "output": "3.53 3.53 4.99\n90 90 90\nSr 0.500 0.500 0.826\nNi 0.000 0.000 0.398\nF 0.000 0.000 -0.045\nF 0.500 0.500 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSiPt2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.15), 27.8\u00b0(0.16), 32.2\u00b0(0.48), 32.8\u00b0(0.75), 34.8\u00b0(0.85), 35.8\u00b0(1.0), 37.2\u00b0(0.7), 39.4\u00b0(0.36), 40.8\u00b0(0.91), 42.2\u00b0(0.35), 43.7\u00b0(0.55), 44.1\u00b0(0.62), 53.3\u00b0(0.18), 62.6\u00b0(0.21), 64.7\u00b0(0.18), 65.2\u00b0(0.49), 72.7\u00b0(0.26), 73.4\u00b0(0.18), 77.9\u00b0(0.17), 79.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120623", "output": "5.51 6.97 7.24\n90 90 90\nTm 0.363 0.750 0.025\nTm 0.137 0.750 0.525\nTm 0.637 0.250 0.975\nTm 0.863 0.250 0.475\nSi 0.636 0.750 0.381\nSi 0.864 0.750 0.881\nSi 0.364 0.250 0.619\nSi 0.136 0.250 0.119\nPt 0.911 0.549 0.185\nPt 0.589 0.951 0.685\nPt 0.089 0.049 0.815\nPt 0.411 0.451 0.315\nPt 0.089 0.451 0.815\nPt 0.411 0.049 0.315\nPt 0.911 0.951 0.185\nPt 0.589 0.549 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMn2O4.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.24), 17.5\u00b0(0.66), 28.1\u00b0(0.29), 28.6\u00b0(0.3), 29.0\u00b0(0.23), 31.6\u00b0(0.94), 32.6\u00b0(0.74), 33.1\u00b0(0.99), 34.3\u00b0(1.0), 35.5\u00b0(0.38), 38.4\u00b0(0.44), 40.9\u00b0(0.31), 41.9\u00b0(0.32), 51.5\u00b0(0.3), 53.4\u00b0(0.19), 54.5\u00b0(0.33), 55.6\u00b0(0.37), 58.1\u00b0(0.62), 59.1\u00b0(0.26), 60.0\u00b0(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11647", "output": "6.17 6.17 6.38\n116 120 91\nY -0.000 0.500 0.000\nY 0.000 -0.000 0.500\nMn 0.381 0.631 0.750\nMn 0.619 0.369 0.250\nMn 0.500 -0.000 0.500\nMn 0.000 0.000 0.000\nO 0.699 0.759 0.473\nO 0.786 0.225 0.027\nO 0.216 0.216 0.982\nO 0.301 0.241 0.527\nO 0.266 0.765 0.482\nO 0.214 0.775 0.973\nO 0.734 0.235 0.518\nO 0.784 0.784 0.018"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5Sb4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.27), 15.6\u00b0(0.38), 18.0\u00b0(1.0), 18.6\u00b0(0.21), 20.3\u00b0(0.25), 26.7\u00b0(0.51), 27.2\u00b0(0.41), 28.8\u00b0(0.5), 32.0\u00b0(0.57), 32.3\u00b0(0.67), 32.7\u00b0(0.52), 34.2\u00b0(0.15), 35.6\u00b0(0.3), 36.9\u00b0(0.17), 37.4\u00b0(0.2), 43.1\u00b0(0.17), 49.2\u00b0(0.23), 50.1\u00b0(0.14), 55.1\u00b0(0.21), 58.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170586", "output": "5.47 6.72 11.01\n86 75 114\nK 0.793 0.697 0.111\nK 0.209 0.310 0.893\nK 0.914 0.164 0.336\nK 0.088 0.844 0.668\nK 0.501 0.504 0.502\nSb 0.220 0.769 0.328\nSb 0.781 0.238 0.675\nSb 0.501 0.113 0.111\nSb 0.501 0.894 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Fe3Ge.\nThe XRD pattern shows main peaks at: 35.9\u00b0(0.49), 39.1\u00b0(0.82), 41.7\u00b0(0.08), 42.4\u00b0(1.0), 43.2\u00b0(0.66), 44.5\u00b0(0.12), 47.5\u00b0(0.11), 49.4\u00b0(0.1), 64.5\u00b0(0.08), 66.6\u00b0(0.26), 68.9\u00b0(0.23), 72.6\u00b0(0.22), 74.3\u00b0(0.08), 76.0\u00b0(0.23), 89.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12355", "output": "5.01 5.01 8.15\n90 90 120\nZr 0.667 0.333 0.066\nZr 0.333 0.667 0.566\nZr 0.667 0.333 0.434\nZr 0.333 0.667 0.934\nFe 0.826 0.174 0.750\nFe 0.174 0.347 0.250\nFe 0.653 0.826 0.250\nFe 0.347 0.174 0.750\nFe 0.826 0.653 0.750\nFe 0.174 0.826 0.250\nGe 0.000 0.000 0.500\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2S3.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.37), 18.2\u00b0(0.14), 20.5\u00b0(0.12), 27.7\u00b0(0.1), 30.5\u00b0(0.22), 32.1\u00b0(0.09), 34.6\u00b0(0.82), 44.9\u00b0(1.0), 54.1\u00b0(0.45), 58.9\u00b0(0.16), 65.8\u00b0(0.1), 67.3\u00b0(0.06), 72.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42479", "output": "5.87 5.87 6.51\n63 116 120\nCr 0.324 0.676 0.971\nCr 0.500 0.500 0.500\nCr -0.000 0.000 -0.000\nCr 0.676 0.324 0.029\nS 0.093 0.596 0.242\nS 0.596 0.746 0.758\nS 0.404 0.254 0.242\nS 0.907 0.404 0.758\nS 0.254 0.093 0.758\nS 0.746 0.907 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiPrCl6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.83), 17.1\u00b0(1.0), 24.2\u00b0(0.38), 28.5\u00b0(0.75), 29.8\u00b0(0.16), 34.6\u00b0(0.86), 38.8\u00b0(0.23), 49.7\u00b0(0.59), 61.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109479", "output": "7.34 7.34 7.34\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nCl 0.739 0.261 0.261\nCl 0.261 0.261 0.739\nCl 0.261 0.739 0.739\nCl 0.261 0.739 0.261\nCl 0.739 0.261 0.739\nCl 0.739 0.739 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeHg.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.53), 31.8\u00b0(0.39), 32.7\u00b0(0.19), 35.9\u00b0(1.0), 46.3\u00b0(0.38), 49.9\u00b0(0.06), 56.7\u00b0(0.16), 59.4\u00b0(0.13), 60.4\u00b0(0.17), 67.0\u00b0(0.15), 69.0\u00b0(0.15), 76.1\u00b0(0.09), 77.5\u00b0(0.11), 78.9\u00b0(0.1), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68586", "output": "3.25 3.25 5.48\n90 90 119\nTi 0.667 0.333 0.298\nBe 0.000 0.000 -0.002\nHg 0.333 0.667 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaHoF6.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.43), 28.6\u00b0(1.0), 33.7\u00b0(0.22), 40.9\u00b0(0.41), 44.7\u00b0(0.09), 50.6\u00b0(0.37), 54.0\u00b0(0.08), 59.2\u00b0(0.26), 62.2\u00b0(0.09), 67.0\u00b0(0.17), 74.4\u00b0(0.07), 81.6\u00b0(0.22), 84.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151440", "output": "6.24 6.24 6.24\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nNa 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nF 0.255 0.745 0.745\nF 0.745 0.255 0.255\nF 0.255 0.745 0.255\nF 0.745 0.255 0.745\nF 0.745 0.745 0.255\nF 0.255 0.255 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeTe.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.45), 30.4\u00b0(0.32), 43.5\u00b0(1.0), 51.5\u00b0(0.22), 54.0\u00b0(0.08), 63.2\u00b0(0.16), 79.8\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40788", "output": "4.16 4.16 4.16\n60 60 60\nTi 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAlRh2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.52), 42.0\u00b0(1.0), 52.1\u00b0(0.14), 61.0\u00b0(0.17), 69.1\u00b0(0.18), 76.8\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189424", "output": "4.30 4.30 4.30\n60 60 60\nMg -0.000 -0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPrTiNbO6F.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.93), 15.9\u00b0(0.08), 28.1\u00b0(1.0), 32.1\u00b0(0.11), 32.8\u00b0(0.52), 33.4\u00b0(0.08), 36.6\u00b0(0.15), 39.8\u00b0(0.13), 40.4\u00b0(0.08), 46.5\u00b0(0.3), 47.3\u00b0(0.16), 52.9\u00b0(0.08), 55.6\u00b0(0.19), 55.8\u00b0(0.2), 63.5\u00b0(0.07), 68.7\u00b0(0.1), 77.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132932", "output": "3.85 3.88 11.17\n90 90 90\nRb 0.500 0.500 0.515\nPr 0.500 0.500 0.999\nTi 0.000 0.000 0.793\nNb 0.000 0.000 0.207\nO 0.000 0.000 0.640\nO 0.000 0.000 0.369\nO 0.500 0.000 0.832\nO 0.500 0.000 0.163\nO 0.000 0.500 0.160\nO 0.000 0.000 0.995\nF 0.000 0.500 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCr.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.4), 41.3\u00b0(1.0), 51.2\u00b0(0.11), 59.9\u00b0(0.18), 67.8\u00b0(0.14), 75.4\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127366", "output": "3.09 3.09 3.09\n90 90 90\nTa 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAl7.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.09), 38.5\u00b0(1.0), 44.8\u00b0(0.47), 65.2\u00b0(0.31), 78.3\u00b0(0.35), 82.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191836", "output": "5.73 5.73 5.73\n60 60 60\nLi -0.000 -0.000 0.000\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500\nAl -0.000 0.500 0.500\nAl 0.500 0.000 0.000\nAl 0.000 0.500 0.000\nAl -0.000 -0.000 0.500\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnPt.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.81), 41.0\u00b0(1.0), 48.5\u00b0(0.41), 59.4\u00b0(0.17), 74.7\u00b0(0.34), 89.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8728", "output": "4.40 4.40 4.40\n60 60 60\nTi 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnCl4.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.84), 17.1\u00b0(0.2), 23.9\u00b0(0.07), 24.3\u00b0(0.1), 28.2\u00b0(0.31), 29.5\u00b0(0.25), 29.9\u00b0(0.27), 34.4\u00b0(1.0), 45.5\u00b0(0.08), 48.9\u00b0(0.18), 49.6\u00b0(0.67), 61.3\u00b0(0.15), 62.1\u00b0(0.15), 72.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53440", "output": "7.36 7.36 7.32\n60 60 60\nLi 0.111 0.111 0.139\nLi 0.500 0.500 0.000\nLi 0.500 0.500 0.500\nLi 0.889 0.889 0.861\nMn 0.500 0.000 0.500\nMn -0.000 0.500 0.500\nCl 0.252 0.252 0.258\nCl 0.252 0.252 0.739\nCl 0.255 0.725 0.260\nCl 0.725 0.255 0.260\nCl 0.275 0.745 0.740\nCl 0.745 0.275 0.740\nCl 0.748 0.748 0.261\nCl 0.748 0.748 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2Hg2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.86), 28.6\u00b0(0.96), 29.2\u00b0(0.15), 29.8\u00b0(1.0), 32.2\u00b0(0.23), 40.9\u00b0(0.57), 41.3\u00b0(0.49), 42.2\u00b0(0.64), 46.6\u00b0(0.24), 51.0\u00b0(0.14), 51.4\u00b0(0.45), 59.2\u00b0(0.2), 60.2\u00b0(0.45), 67.0\u00b0(0.17), 67.7\u00b0(0.1), 68.3\u00b0(0.15), 74.7\u00b0(0.17), 75.6\u00b0(0.17), 82.2\u00b0(0.12), 89.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158191", "output": "4.42 4.42 6.87\n108 108 90\nSr 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nHg 0.618 0.618 0.237\nHg 0.382 0.382 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiErS2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 28.5\u00b0(0.27), 29.5\u00b0(0.3), 32.6\u00b0(0.25), 33.3\u00b0(0.51), 38.3\u00b0(0.33), 44.5\u00b0(0.12), 47.3\u00b0(0.37), 47.8\u00b0(0.16), 59.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92215", "output": "7.60 10.13 6.69\n29 55 41\nLi 0.000 -0.000 -0.000\nLi 0.750 0.500 0.000\nEr 0.250 0.500 0.000\nEr 0.500 0.000 -0.000\nS 0.255 0.000 0.490\nS 0.745 0.000 0.510\nS 0.495 0.500 0.510\nS 0.005 0.500 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CrOs.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.23), 40.5\u00b0(1.0), 47.8\u00b0(0.13), 58.5\u00b0(0.17), 64.4\u00b0(0.06), 73.6\u00b0(0.36), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188069", "output": "4.46 4.46 4.46\n60 60 60\nCr 0.000 0.000 0.000\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnMo.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.06), 27.6\u00b0(0.12), 29.6\u00b0(0.05), 39.5\u00b0(0.56), 40.9\u00b0(1.0), 50.1\u00b0(0.05), 57.0\u00b0(0.17), 61.4\u00b0(0.06), 72.6\u00b0(0.34), 75.5\u00b0(0.15), 85.0\u00b0(0.05), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192013", "output": "3.23 3.23 6.04\n90 90 90\nMo 0.500 0.500 -0.000\nZn 0.500 0.500 0.500\nTi 0.000 0.000 0.762\nTi -0.000 -0.000 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbB2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.59), 32.4\u00b0(0.74), 39.6\u00b0(1.0), 44.9\u00b0(0.14), 56.5\u00b0(0.33), 57.9\u00b0(0.18), 62.7\u00b0(0.22), 67.9\u00b0(0.1), 72.4\u00b0(0.18), 76.1\u00b0(0.18), 79.2\u00b0(0.15), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4678", "output": "3.19 3.19 4.04\n90 90 120\nYb 0.000 0.000 0.000\nB 0.333 0.667 0.500\nB 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuC2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.62), 30.5\u00b0(1.0), 34.5\u00b0(0.38), 36.7\u00b0(0.31), 40.1\u00b0(0.55), 46.7\u00b0(0.32), 51.2\u00b0(0.55), 54.1\u00b0(0.21), 63.4\u00b0(0.33), 67.2\u00b0(0.06), 73.2\u00b0(0.08), 74.2\u00b0(0.07), 76.2\u00b0(0.11), 77.8\u00b0(0.16), 81.3\u00b0(0.11), 84.2\u00b0(0.15), 88.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138727", "output": "4.47 2.93 2.60\n90 90 90\nCu 0.466 0.000 0.000\nC -0.033 0.000 0.751\nC -0.033 0.000 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIn2Pd2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.2), 25.3\u00b0(0.14), 30.7\u00b0(0.72), 31.4\u00b0(1.0), 36.2\u00b0(0.86), 40.2\u00b0(0.09), 43.2\u00b0(0.28), 47.2\u00b0(0.07), 48.6\u00b0(0.58), 52.1\u00b0(0.3), 59.3\u00b0(0.32), 61.6\u00b0(0.19), 62.1\u00b0(0.12), 69.9\u00b0(0.12), 74.0\u00b0(0.16), 76.7\u00b0(0.1), 82.8\u00b0(0.25), 83.7\u00b0(0.11), 85.2\u00b0(0.12), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185893", "output": "6.29 6.29 6.29\n133 133 67\nBa -0.000 -0.000 0.000\nIn 0.645 0.645 -0.000\nIn 0.355 0.355 -0.000\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNi3O4.\nThe XRD pattern shows main peaks at: 36.6\u00b0(1.0), 37.6\u00b0(0.65), 44.9\u00b0(0.82), 59.9\u00b0(0.55), 65.4\u00b0(0.17), 67.2\u00b0(0.22), 77.3\u00b0(0.22), 77.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48336", "output": "2.86 5.57 5.57\n61 90 90\nMn 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nNi 0.000 0.000 0.000\nO 0.000 0.789 0.789\nO 0.500 0.271 0.729\nO 0.500 0.729 0.271\nO 0.000 0.211 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTeO.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.99), 24.0\u00b0(0.8), 31.8\u00b0(0.63), 36.2\u00b0(0.87), 42.1\u00b0(0.16), 43.9\u00b0(1.0), 49.0\u00b0(0.33), 53.8\u00b0(0.16), 56.7\u00b0(0.14), 62.4\u00b0(0.48), 65.1\u00b0(0.13), 66.6\u00b0(0.05), 70.5\u00b0(0.22), 76.9\u00b0(0.06), 78.2\u00b0(0.11), 81.9\u00b0(0.15), 85.7\u00b0(0.12), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117988", "output": "4.96 4.96 3.72\n90 90 120\nCa 0.000 0.000 0.000\nTe 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCl3O.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.71), 18.3\u00b0(1.0), 24.0\u00b0(0.83), 25.4\u00b0(0.43), 25.9\u00b0(0.09), 33.0\u00b0(1.0), 33.6\u00b0(0.14), 34.7\u00b0(0.17), 41.2\u00b0(0.3), 42.4\u00b0(0.11), 44.9\u00b0(0.2), 46.1\u00b0(0.19), 47.3\u00b0(0.25), 47.8\u00b0(0.37), 48.6\u00b0(0.16), 50.0\u00b0(0.1), 54.5\u00b0(0.1), 57.9\u00b0(0.27), 59.3\u00b0(0.19), 68.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25875", "output": "10.86 10.86 3.94\n90 90 90\nNb 0.629 0.871 0.706\nNb 0.129 0.629 0.294\nNb 0.371 0.129 0.706\nNb 0.871 0.371 0.294\nCl 0.108 0.839 0.247\nCl 0.339 0.608 0.247\nCl 0.661 0.392 0.247\nCl 0.607 0.107 0.761\nCl 0.892 0.161 0.247\nCl 0.392 0.339 0.753\nCl 0.608 0.661 0.753\nCl 0.893 0.607 0.239\nCl 0.393 0.893 0.761\nCl 0.161 0.108 0.753\nCl 0.839 0.892 0.753\nCl 0.107 0.393 0.239\nO 0.117 0.617 0.756\nO 0.617 0.883 0.244\nO 0.383 0.117 0.244\nO 0.883 0.383 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTaRu2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.26), 38.4\u00b0(1.0), 39.5\u00b0(0.52), 41.7\u00b0(0.06), 49.1\u00b0(0.09), 53.8\u00b0(0.07), 57.1\u00b0(0.17), 68.8\u00b0(0.15), 70.9\u00b0(0.33), 82.4\u00b0(0.11), 85.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194371", "output": "3.23 3.23 6.81\n90 90 90\nY 0.500 0.500 0.750\nRu -0.000 0.000 0.030\nRu 0.000 -0.000 0.470\nTa 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSn2Ir.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.69), 20.0\u00b0(0.34), 25.0\u00b0(0.33), 32.2\u00b0(0.74), 34.3\u00b0(0.55), 35.0\u00b0(0.29), 40.0\u00b0(0.71), 40.7\u00b0(0.29), 41.7\u00b0(1.0), 46.7\u00b0(0.17), 47.2\u00b0(0.13), 55.6\u00b0(0.15), 59.7\u00b0(0.25), 62.8\u00b0(0.19), 63.7\u00b0(0.24), 69.9\u00b0(0.12), 75.0\u00b0(0.12), 76.2\u00b0(0.12), 78.2\u00b0(0.21), 83.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150190", "output": "5.85 5.85 7.70\n90 90 136\nCa 0.069 0.931 0.750\nCa 0.931 0.069 0.250\nSn 0.357 0.643 0.954\nSn 0.643 0.357 0.454\nSn 0.357 0.643 0.546\nSn 0.643 0.357 0.046\nIr 0.788 0.212 0.750\nIr 0.212 0.788 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGeO.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 18.6\u00b0(0.46), 23.0\u00b0(0.55), 27.0\u00b0(0.19), 30.3\u00b0(0.13), 33.0\u00b0(0.21), 35.8\u00b0(0.17), 37.8\u00b0(0.07), 40.3\u00b0(0.12), 41.0\u00b0(0.11), 43.3\u00b0(0.13), 45.4\u00b0(0.15), 47.0\u00b0(0.07), 47.5\u00b0(0.16), 49.1\u00b0(0.06), 49.8\u00b0(0.07), 53.6\u00b0(0.11), 57.0\u00b0(0.07), 58.8\u00b0(0.09), 64.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134936", "output": "6.60 6.60 4.76\n90 90 90\nY -0.011 -0.052 0.000\nGe 0.337 0.001 0.000\nO 0.001 0.278 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSbBr.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 40.7\u00b0(0.61), 50.4\u00b0(0.16), 58.9\u00b0(0.33), 66.7\u00b0(0.27), 81.1\u00b0(0.08), 88.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115724", "output": "6.28 6.28 3.14\n90 90 120\nRb 0.333 0.667 0.000\nSb 0.667 0.333 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.22), 31.3\u00b0(1.0), 38.6\u00b0(0.23), 44.8\u00b0(0.41), 50.4\u00b0(0.1), 55.7\u00b0(0.34), 65.3\u00b0(0.13), 74.1\u00b0(0.14), 82.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133963", "output": "4.05 4.05 4.05\n89 89 89\nBa 0.001 0.001 0.001\nTi 0.514 0.514 0.514\nO 0.488 0.980 0.488\nO 0.488 0.488 0.980\nO 0.980 0.488 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2Os.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 41.5\u00b0(0.99), 49.1\u00b0(0.66), 60.1\u00b0(0.15), 66.2\u00b0(0.22), 75.7\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188616", "output": "4.35 4.35 4.35\n60 60 60\nBe 0.500 0.500 0.500\nBe -0.000 0.500 0.000\nBe 0.500 0.000 0.000\nBe 0.500 0.500 0.000\nOs 0.875 0.875 0.375\nOs 0.125 0.125 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiCO3.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.44), 33.2\u00b0(1.0), 38.9\u00b0(0.23), 43.3\u00b0(0.17), 47.0\u00b0(0.21), 52.1\u00b0(0.13), 54.7\u00b0(0.33), 55.3\u00b0(0.18), 62.7\u00b0(0.15), 66.9\u00b0(0.13), 70.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11792", "output": "5.56 5.56 5.56\n49 49 49\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nC 0.750 0.750 0.750\nC 0.250 0.250 0.250\nO 0.470 0.030 0.750\nO 0.750 0.470 0.030\nO 0.970 0.250 0.530\nO 0.530 0.970 0.250\nO 0.250 0.530 0.970\nO 0.030 0.750 0.470"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhPtW2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.05), 39.7\u00b0(1.0), 44.7\u00b0(0.18), 46.8\u00b0(0.33), 66.7\u00b0(0.24), 68.4\u00b0(0.11), 78.9\u00b0(0.15), 82.1\u00b0(0.25), 85.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194555", "output": "4.90 4.90 4.90\n133 133 68\nRh 0.750 0.250 0.500\nW -0.000 0.000 -0.000\nW 0.500 0.500 0.000\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Sn.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.08), 21.4\u00b0(0.1), 26.5\u00b0(0.41), 27.1\u00b0(0.2), 27.8\u00b0(0.19), 28.6\u00b0(1.0), 31.4\u00b0(0.62), 33.3\u00b0(0.56), 35.7\u00b0(0.09), 37.1\u00b0(0.18), 37.6\u00b0(0.15), 38.3\u00b0(0.21), 44.0\u00b0(0.12), 48.0\u00b0(0.09), 50.7\u00b0(0.17), 52.0\u00b0(0.16), 56.7\u00b0(0.14), 58.4\u00b0(0.19), 58.9\u00b0(0.17), 59.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9179", "output": "5.37 8.31 10.06\n90 90 90\nSr 0.250 0.479 0.183\nSr 0.750 0.521 0.817\nSr 0.250 0.979 0.317\nSr 0.750 0.021 0.683\nSr 0.750 0.158 0.074\nSr 0.250 0.842 0.926\nSr 0.750 0.658 0.426\nSr 0.250 0.342 0.574\nSn 0.250 0.750 0.605\nSn 0.750 0.250 0.395\nSn 0.250 0.250 0.895\nSn 0.750 0.750 0.105"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Pb.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.12), 20.4\u00b0(0.14), 25.0\u00b0(0.37), 25.8\u00b0(0.2), 26.5\u00b0(0.24), 27.2\u00b0(1.0), 29.4\u00b0(0.77), 31.2\u00b0(0.55), 32.3\u00b0(0.1), 33.4\u00b0(0.12), 35.4\u00b0(0.2), 36.2\u00b0(0.31), 41.4\u00b0(0.14), 46.3\u00b0(0.09), 47.9\u00b0(0.18), 49.1\u00b0(0.15), 53.1\u00b0(0.19), 54.4\u00b0(0.19), 55.9\u00b0(0.13), 56.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12369", "output": "5.74 8.62 10.72\n90 90 90\nBa 0.250 0.519 0.184\nBa 0.750 0.481 0.816\nBa 0.250 0.019 0.316\nBa 0.750 0.981 0.684\nBa 0.750 0.839 0.080\nBa 0.250 0.161 0.920\nBa 0.750 0.339 0.420\nBa 0.250 0.661 0.580\nPb 0.250 0.745 0.900\nPb 0.750 0.255 0.100\nPb 0.250 0.245 0.600\nPb 0.750 0.755 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2S3.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.23), 18.6\u00b0(0.14), 25.5\u00b0(0.07), 27.6\u00b0(1.0), 29.7\u00b0(0.65), 31.5\u00b0(0.78), 41.1\u00b0(0.23), 48.9\u00b0(0.61), 54.0\u00b0(0.41), 57.1\u00b0(0.08), 58.4\u00b0(0.25), 75.3\u00b0(0.08), 75.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101746", "output": "6.46 6.46 7.05\n63 63 59\nAl 0.181 0.988 0.497\nAl 0.810 0.673 0.510\nAl 0.988 0.181 0.997\nAl 0.673 0.810 0.010\nS 0.298 0.128 0.113\nS 0.965 0.794 0.124\nS 0.627 0.454 0.131\nS 0.128 0.298 0.613\nS 0.794 0.965 0.624\nS 0.454 0.627 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoRu2W.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.06), 40.0\u00b0(1.0), 46.1\u00b0(0.34), 47.3\u00b0(0.16), 67.2\u00b0(0.11), 68.2\u00b0(0.2), 81.1\u00b0(0.25), 82.9\u00b0(0.12), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188840", "output": "3.94 3.94 3.84\n90 90 90\nMo 0.000 0.500 0.500\nRu 0.000 0.000 -0.000\nRu 0.500 0.500 0.000\nW 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeCd2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.16), 25.9\u00b0(0.2), 37.0\u00b0(1.0), 43.7\u00b0(0.08), 45.7\u00b0(0.05), 53.3\u00b0(0.16), 60.2\u00b0(0.07), 66.7\u00b0(0.33), 78.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74591", "output": "4.86 4.86 4.86\n119 119 90\nY 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaWF6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.27), 20.3\u00b0(0.57), 22.7\u00b0(1.0), 30.4\u00b0(0.44), 34.0\u00b0(0.2), 35.2\u00b0(0.11), 38.4\u00b0(0.28), 41.2\u00b0(0.16), 46.3\u00b0(0.16), 49.6\u00b0(0.34), 51.6\u00b0(0.09), 54.5\u00b0(0.11), 58.6\u00b0(0.11), 60.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8350", "output": "5.96 5.96 5.96\n52 52 52\nCa 0.500 0.500 0.500\nW 0.000 0.000 0.000\nF 0.375 0.087 0.771\nF 0.087 0.771 0.375\nF 0.229 0.625 0.913\nF 0.913 0.229 0.625\nF 0.625 0.913 0.229\nF 0.771 0.375 0.087"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Si3.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.32), 27.4\u00b0(0.39), 32.1\u00b0(0.08), 34.2\u00b0(0.49), 34.6\u00b0(0.37), 37.9\u00b0(1.0), 38.9\u00b0(0.55), 39.3\u00b0(0.95), 56.5\u00b0(0.26), 58.2\u00b0(0.14), 60.5\u00b0(0.2), 61.1\u00b0(0.27), 63.1\u00b0(0.28), 67.0\u00b0(0.09), 76.7\u00b0(0.05), 80.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153811", "output": "8.01 8.01 5.59\n90 90 119\nZr 0.333 0.667 0.000\nZr 0.667 0.333 0.500\nZr 0.667 0.333 0.000\nZr 0.333 0.667 0.500\nZr 0.253 -0.000 0.250\nZr -0.000 0.253 0.250\nZr 0.747 0.747 0.250\nZr 0.747 0.000 0.750\nZr 0.000 0.747 0.750\nZr 0.253 0.253 0.750\nSi 0.612 -0.000 0.250\nSi -0.000 0.612 0.250\nSi 0.388 0.388 0.250\nSi 0.388 0.000 0.750\nSi 0.000 0.388 0.750\nSi 0.612 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNi2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.5), 28.7\u00b0(0.16), 31.5\u00b0(0.45), 36.6\u00b0(1.0), 45.3\u00b0(0.21), 49.0\u00b0(0.23), 59.5\u00b0(0.56), 65.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146079", "output": "5.67 5.67 6.35\n116 116 90\nCa 0.375 0.625 0.750\nCa 0.625 0.375 0.250\nNi -0.000 0.000 0.500\nNi 0.000 0.500 0.000\nNi 0.500 0.000 0.500\nNi -0.000 -0.000 -0.000\nO 0.779 0.808 0.558\nO 0.750 0.221 0.942\nO 0.192 0.221 0.942\nO 0.221 0.192 0.442\nO 0.221 0.750 0.442\nO 0.250 0.779 0.058\nO 0.779 0.250 0.558\nO 0.808 0.779 0.058"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLi2PS4.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.12), 19.4\u00b0(0.58), 29.5\u00b0(1.0), 32.8\u00b0(0.45), 35.5\u00b0(0.22), 36.1\u00b0(0.1), 39.3\u00b0(0.23), 43.4\u00b0(0.12), 49.9\u00b0(0.23), 53.5\u00b0(0.23), 54.5\u00b0(0.09), 60.0\u00b0(0.11), 60.6\u00b0(0.08), 64.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155412", "output": "6.11 6.11 6.11\n115 115 97\nK 0.500 0.500 0.000\nLi 0.750 0.250 0.500\nLi 0.250 0.750 0.500\nP -0.000 -0.000 0.000\nS 0.669 0.039 0.000\nS 0.039 0.669 0.000\nS 0.331 0.331 0.370\nS 0.961 0.961 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBeGe.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.3), 30.7\u00b0(1.0), 36.2\u00b0(0.14), 43.6\u00b0(0.26), 44.4\u00b0(0.13), 54.3\u00b0(0.2), 57.9\u00b0(0.2), 61.8\u00b0(0.13), 72.1\u00b0(0.17), 78.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180850", "output": "4.15 4.15 4.96\n90 90 120\nBa -0.000 -0.000 0.000\nBe 0.333 0.667 0.500\nGe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TlV.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.17), 30.3\u00b0(1.0), 35.7\u00b0(0.11), 43.4\u00b0(0.19), 53.9\u00b0(0.36), 63.1\u00b0(0.11), 71.6\u00b0(0.15), 87.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65784", "output": "5.90 5.90 5.90\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAg2O4.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 28.6\u00b0(0.71), 32.4\u00b0(0.42), 34.5\u00b0(0.5), 35.0\u00b0(0.55), 43.5\u00b0(0.36), 55.3\u00b0(0.43), 59.2\u00b0(0.13), 63.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58128", "output": "5.89 5.89 6.92\n115 115 90\nMg 0.375 0.625 0.750\nMg 0.625 0.375 0.250\nAg 0.000 -0.000 0.500\nAg -0.000 0.500 -0.000\nAg 0.500 -0.000 0.500\nAg 0.000 0.000 0.000\nO 0.735 0.753 0.470\nO 0.783 0.265 0.030\nO 0.247 0.265 0.030\nO 0.265 0.247 0.530\nO 0.265 0.783 0.530\nO 0.217 0.735 -0.030\nO 0.735 0.217 0.470\nO 0.753 0.735 -0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2FeO4.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.24), 30.6\u00b0(0.4), 36.0\u00b0(1.0), 37.7\u00b0(0.11), 43.7\u00b0(0.26), 44.1\u00b0(0.13), 54.5\u00b0(0.07), 57.9\u00b0(0.32), 58.4\u00b0(0.16), 63.3\u00b0(0.13), 63.8\u00b0(0.58), 75.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165152", "output": "5.83 5.83 5.88\n59 59 60\nMn 0.001 0.001 0.999\nMn 0.249 0.249 0.251\nMn 0.125 0.625 0.625\nMn 0.625 0.125 0.625\nFe 0.625 0.625 0.125\nFe 0.625 0.625 0.625\nO 0.386 0.386 0.390\nO 0.386 0.386 0.839\nO 0.390 0.836 0.387\nO 0.414 0.860 0.863\nO 0.836 0.390 0.387\nO 0.860 0.414 0.863\nO 0.864 0.864 0.411\nO 0.864 0.864 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaAs.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.8), 27.5\u00b0(1.0), 29.2\u00b0(0.25), 29.8\u00b0(0.38), 39.2\u00b0(0.37), 40.1\u00b0(0.06), 41.0\u00b0(0.56), 49.3\u00b0(0.13), 50.0\u00b0(0.34), 56.7\u00b0(0.13), 57.3\u00b0(0.09), 64.1\u00b0(0.17), 65.3\u00b0(0.13), 72.3\u00b0(0.21), 78.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118847", "output": "3.25 3.25 9.00\n90 90 90\nNa 0.000 0.000 -0.057\nCa 0.000 0.000 0.561\nAs 0.000 0.000 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu5.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.34), 32.7\u00b0(0.28), 38.0\u00b0(0.37), 40.0\u00b0(1.0), 44.5\u00b0(0.13), 45.6\u00b0(0.22), 56.4\u00b0(0.1), 57.3\u00b0(0.12), 60.8\u00b0(0.17), 63.4\u00b0(0.23), 68.6\u00b0(0.18), 80.5\u00b0(0.12), 86.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155284", "output": "3.98 5.47 5.47\n120 90 90\nBa 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nCu 0.000 0.667 0.333\nCu 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.000 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBiAu.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.94), 37.3\u00b0(1.0), 44.0\u00b0(0.55), 53.7\u00b0(0.2), 59.0\u00b0(0.23), 67.2\u00b0(0.4), 71.9\u00b0(0.17), 79.4\u00b0(0.13), 83.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160952", "output": "4.83 4.83 4.83\n60 60 60\nNa 0.750 0.750 0.750\nBi 0.250 0.250 0.250\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGe2Ir2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 22.9\u00b0(0.1), 30.3\u00b0(0.16), 33.5\u00b0(0.1), 34.4\u00b0(0.09), 34.9\u00b0(0.9), 43.4\u00b0(0.43), 46.4\u00b0(0.59), 46.9\u00b0(0.31), 52.6\u00b0(0.06), 56.5\u00b0(0.08), 61.9\u00b0(0.17), 63.0\u00b0(0.15), 65.8\u00b0(0.11), 70.5\u00b0(0.09), 72.4\u00b0(0.05), 74.1\u00b0(0.21), 81.8\u00b0(0.24), 86.5\u00b0(0.06), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155657", "output": "6.00 6.00 6.00\n139 139 58\nNa 0.000 0.000 0.000\nGe 0.376 0.376 -0.000\nGe 0.624 0.624 -0.000\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2TlGaCl6.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.09), 16.6\u00b0(0.27), 23.5\u00b0(1.0), 27.7\u00b0(0.06), 33.5\u00b0(0.6), 41.4\u00b0(0.45), 48.2\u00b0(0.37), 60.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105073", "output": "7.56 7.56 7.56\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nCl 0.777 0.223 0.223\nCl 0.223 0.223 0.777\nCl 0.223 0.777 0.777\nCl 0.223 0.777 0.223\nCl 0.777 0.223 0.777\nCl 0.777 0.777 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2Te.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.49), 23.5\u00b0(0.33), 29.1\u00b0(1.0), 30.4\u00b0(0.53), 32.0\u00b0(0.13), 36.7\u00b0(0.15), 42.8\u00b0(0.16), 43.6\u00b0(0.2), 50.1\u00b0(0.09), 50.7\u00b0(0.1), 53.3\u00b0(0.35), 55.1\u00b0(0.13), 58.2\u00b0(0.07), 60.3\u00b0(0.06), 63.3\u00b0(0.06), 71.2\u00b0(0.08), 71.9\u00b0(0.09), 72.7\u00b0(0.14), 79.5\u00b0(0.06), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179556", "output": "4.15 4.15 9.10\n90 90 90\nBa 0.500 0.500 0.715\nCa 0.000 0.000 0.036\nCa 0.500 0.500 0.300\nTe -0.000 -0.000 0.450"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2GaRh.\nThe XRD pattern shows main peaks at: 25.9\u00b0(1.0), 42.9\u00b0(0.92), 50.7\u00b0(0.5), 62.2\u00b0(0.17), 78.5\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15118", "output": "4.22 4.22 4.22\n60 60 60\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb5Ge3.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.13), 23.6\u00b0(0.17), 24.7\u00b0(0.24), 27.9\u00b0(0.1), 30.4\u00b0(0.2), 31.4\u00b0(0.23), 34.4\u00b0(0.52), 34.8\u00b0(1.0), 35.7\u00b0(0.79), 45.6\u00b0(0.1), 50.7\u00b0(0.27), 52.3\u00b0(0.1), 53.7\u00b0(0.16), 55.0\u00b0(0.14), 56.7\u00b0(0.16), 57.7\u00b0(0.1), 63.6\u00b0(0.15), 69.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14274", "output": "8.71 8.71 6.39\n90 90 120\nYb 0.333 0.667 0.000\nYb 0.667 0.333 0.500\nYb 0.667 0.333 0.000\nYb 0.333 0.667 0.500\nYb 0.722 0.000 0.750\nYb 0.722 0.722 0.250\nYb -0.000 0.278 0.250\nYb 0.000 0.722 0.750\nYb 0.278 0.278 0.750\nYb 0.278 -0.000 0.250\nGe 0.381 -0.000 0.750\nGe 0.381 0.381 0.250\nGe 0.000 0.619 0.250\nGe -0.000 0.381 0.750\nGe 0.619 0.619 0.750\nGe 0.619 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3PbO.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.53), 26.1\u00b0(0.8), 32.1\u00b0(1.0), 37.2\u00b0(0.59), 41.8\u00b0(0.32), 46.0\u00b0(0.35), 53.7\u00b0(0.39), 57.2\u00b0(0.17), 60.6\u00b0(0.16), 63.9\u00b0(0.4), 67.1\u00b0(0.13), 70.3\u00b0(0.08), 73.3\u00b0(0.18), 79.3\u00b0(0.06), 82.3\u00b0(0.11), 85.2\u00b0(0.09), 88.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17656", "output": "4.83 4.83 4.83\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nCa 0.500 0.500 0.000\nPb 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYAu2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.1), 24.7\u00b0(0.16), 26.6\u00b0(0.38), 30.3\u00b0(1.0), 42.2\u00b0(0.34), 44.6\u00b0(0.34), 50.7\u00b0(0.08), 51.6\u00b0(0.08), 54.9\u00b0(0.15), 63.0\u00b0(0.08), 69.7\u00b0(0.09), 73.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81376", "output": "11.82 4.07 4.07\n59 46 46\nNa 0.000 -0.000 0.000\nY 0.500 -0.000 0.000\nAu 0.738 0.017 0.017\nAu 0.262 -0.017 -0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th3As4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.63), 31.7\u00b0(1.0), 37.8\u00b0(0.66), 45.5\u00b0(0.38), 47.9\u00b0(0.21), 52.3\u00b0(0.11), 64.4\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9149", "output": "7.72 7.72 7.72\n109 109 109\nTh 0.750 0.875 0.125\nTh 0.625 0.375 0.250\nTh 0.875 0.125 0.750\nTh 0.125 0.750 0.875\nTh 0.375 0.250 0.625\nTh 0.250 0.625 0.375\nAs 0.657 0.657 0.657\nAs 0.343 0.500 0.000\nAs 0.500 0.000 0.343\nAs -0.000 0.343 0.500\nAs 0.500 0.000 0.843\nAs -0.000 0.843 0.500\nAs 0.157 0.157 0.157\nAs 0.843 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5As2Au.\nThe XRD pattern shows main peaks at: 9.1\u00b0(0.52), 18.0\u00b0(0.29), 18.6\u00b0(0.85), 22.7\u00b0(0.11), 25.8\u00b0(0.17), 31.4\u00b0(1.0), 32.8\u00b0(0.19), 36.7\u00b0(0.18), 49.1\u00b0(0.16), 55.9\u00b0(0.18), 65.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10267", "output": "5.70 5.70 19.33\n90 90 120\nK 0.333 0.667 0.550\nK 0.667 0.333 0.050\nK 0.667 0.333 0.450\nK 0.333 0.667 0.950\nK 0.000 0.000 0.148\nK 0.000 0.000 0.648\nK 0.000 0.000 0.852\nK 0.000 0.000 0.352\nK 0.333 0.667 0.750\nK 0.667 0.333 0.250\nAs 0.333 0.667 0.120\nAs 0.667 0.333 0.620\nAs 0.333 0.667 0.380\nAs 0.667 0.333 0.880\nAu 0.667 0.333 0.750\nAu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCrGeC.\nThe XRD pattern shows main peaks at: 34.7\u00b0(0.23), 41.5\u00b0(1.0), 62.2\u00b0(0.21), 77.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100788", "output": "2.99 2.99 12.05\n90 90 120\nV 0.667 0.333 0.910\nV 0.333 0.667 0.090\nCr 0.333 0.667 0.417\nCr 0.667 0.333 0.583\nGe 0.333 0.667 0.743\nGe 0.667 0.333 0.257\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSb.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.8\u00b0(0.06), 41.2\u00b0(0.73), 48.8\u00b0(0.43), 59.7\u00b0(0.12), 65.7\u00b0(0.19), 75.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1177", "output": "4.38 4.38 4.38\n60 60 60\nGa 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnS.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.76), 21.3\u00b0(1.0), 25.4\u00b0(0.16), 27.3\u00b0(0.41), 33.5\u00b0(0.2), 34.2\u00b0(0.31), 38.4\u00b0(0.21), 40.6\u00b0(0.35), 42.0\u00b0(0.07), 43.5\u00b0(0.16), 44.3\u00b0(0.3), 47.0\u00b0(0.09), 47.6\u00b0(0.09), 51.1\u00b0(0.08), 52.0\u00b0(0.09), 56.4\u00b0(0.13), 56.9\u00b0(0.13), 57.4\u00b0(0.12), 59.4\u00b0(0.1), 70.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135548", "output": "5.25 7.01 4.16\n90 90 42\nNa -0.078 -0.058 0.000\nZn -0.071 0.442 0.000\nS 0.422 -0.058 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2RhO4.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.22), 31.1\u00b0(1.0), 32.4\u00b0(0.71), 42.5\u00b0(0.17), 43.4\u00b0(0.08), 46.4\u00b0(0.36), 54.6\u00b0(0.2), 57.0\u00b0(0.4), 64.9\u00b0(0.19), 67.8\u00b0(0.11), 76.5\u00b0(0.08), 77.1\u00b0(0.11), 83.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94836", "output": "3.91 3.91 6.92\n106 106 90\nSr 0.645 0.645 0.290\nSr 0.355 0.355 0.710\nRh 0.000 0.000 0.000\nO 0.838 0.838 0.675\nO 0.162 0.162 0.325\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3PO2.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.05), 32.3\u00b0(1.0), 37.5\u00b0(0.82), 45.0\u00b0(0.11), 54.0\u00b0(0.46), 64.3\u00b0(0.36), 67.5\u00b0(0.16), 71.8\u00b0(0.07), 79.9\u00b0(0.07), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179464", "output": "3.40 3.40 8.30\n90 90 120\nHf 0.667 0.333 0.700\nHf 0.333 0.667 0.300\nHf -0.000 -0.000 0.000\nP -0.000 -0.000 0.500\nO 0.667 0.333 0.139\nO 0.333 0.667 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3P.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.08), 30.6\u00b0(1.0), 43.8\u00b0(0.18), 54.4\u00b0(0.35), 63.7\u00b0(0.11), 72.3\u00b0(0.16), 88.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38208", "output": "5.85 5.85 5.85\n120 120 89\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 -0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.26), 28.3\u00b0(1.0), 33.3\u00b0(0.49), 40.1\u00b0(0.22), 44.3\u00b0(0.3), 46.7\u00b0(0.26), 53.1\u00b0(0.08), 56.5\u00b0(0.2), 58.6\u00b0(0.06), 59.5\u00b0(0.08), 69.1\u00b0(0.14), 69.9\u00b0(0.09), 75.4\u00b0(0.11), 77.1\u00b0(0.1), 88.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114621", "output": "4.22 4.22 4.22\n79 79 79\nAg -0.016 -0.016 -0.016\nCl 0.495 0.495 0.495\nO 0.125 0.578 0.578\nO 0.578 0.578 0.125\nO 0.578 0.125 0.578"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AlGa.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.21), 29.8\u00b0(0.1), 37.8\u00b0(1.0), 40.4\u00b0(0.06), 54.3\u00b0(0.07), 54.9\u00b0(0.15), 68.2\u00b0(0.15), 68.6\u00b0(0.3), 80.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192129", "output": "3.35 3.35 6.76\n90 90 90\nSc 0.000 -0.000 0.755\nSc -0.000 0.000 0.245\nAl 0.500 0.500 0.500\nGa 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 20.9\u00b0(0.11), 24.4\u00b0(0.06), 29.3\u00b0(0.28), 31.9\u00b0(0.07), 35.1\u00b0(0.21), 35.8\u00b0(0.22), 40.8\u00b0(0.24), 42.5\u00b0(0.06), 45.4\u00b0(0.06), 47.5\u00b0(0.08), 50.1\u00b0(0.08), 51.3\u00b0(0.06), 54.4\u00b0(0.07), 55.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117962", "output": "4.32 4.39 3.71\n90 100 90\nCa 0.467 0.000 -0.200\nC -0.145 0.000 -0.613\nC 0.078 0.000 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaO.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.11), 33.7\u00b0(0.44), 34.2\u00b0(1.0), 42.4\u00b0(0.6), 55.2\u00b0(0.41), 60.6\u00b0(0.26), 61.5\u00b0(0.17), 72.3\u00b0(0.24), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136687", "output": "3.01 3.01 5.32\n90 90 90\nGa 0.000 0.000 0.236\nGa 0.500 0.500 0.764\nO 0.000 0.000 0.846\nO 0.500 0.500 0.154"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TiV.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.53), 25.9\u00b0(0.07), 30.5\u00b0(1.0), 31.9\u00b0(0.74), 37.0\u00b0(0.24), 40.5\u00b0(0.14), 48.7\u00b0(0.34), 53.3\u00b0(0.35), 56.0\u00b0(0.12), 62.7\u00b0(0.12), 63.5\u00b0(0.3), 66.7\u00b0(0.06), 69.0\u00b0(0.07), 75.1\u00b0(0.2), 78.8\u00b0(0.05), 86.8\u00b0(0.06), 87.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66423", "output": "6.87 6.87 6.87\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nTi 0.250 0.250 0.250\nV 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Fe2O7.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.06), 32.3\u00b0(1.0), 33.1\u00b0(0.73), 43.0\u00b0(0.25), 45.2\u00b0(0.15), 47.5\u00b0(0.45), 57.2\u00b0(0.12), 58.7\u00b0(0.36), 67.7\u00b0(0.09), 69.5\u00b0(0.13), 79.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97343", "output": "3.83 3.83 10.38\n100 100 90\nSr 0.683 0.683 0.366\nSr 0.317 0.317 0.634\nSr 0.500 0.500 0.000\nFe 0.904 0.904 0.808\nFe 0.096 0.096 0.192\nO 0.000 0.000 0.000\nO 0.808 0.808 0.616\nO 0.192 0.192 0.384\nO 0.905 0.405 0.810\nO 0.405 0.905 0.810\nO 0.595 0.095 0.190\nO 0.095 0.595 0.190"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Mn4O7.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.16), 24.6\u00b0(0.05), 29.3\u00b0(0.08), 35.8\u00b0(0.47), 41.3\u00b0(1.0), 42.0\u00b0(0.45), 60.4\u00b0(0.53), 71.9\u00b0(0.09), 72.6\u00b0(0.08), 76.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46834", "output": "3.08 4.31 11.17\n101 97 89\nMg 0.713 0.716 0.429\nMg 0.571 0.575 0.146\nMg 0.854 0.858 0.713\nMn 0.998 0.002 0.000\nMn 0.141 0.145 0.287\nMn 0.284 0.288 0.572\nMn 0.427 0.431 0.858\nO 0.143 0.647 0.290\nO 0.282 0.786 0.569\nO 0.420 0.924 0.845\nO 0.005 0.508 0.013\nO 0.713 0.216 0.429\nO 0.571 0.075 0.146\nO 0.854 0.358 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaFe3.\nThe XRD pattern shows main peaks at: 44.3\u00b0(1.0), 50.5\u00b0(0.27), 53.8\u00b0(0.12), 74.2\u00b0(0.1), 76.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105507", "output": "2.56 2.56 6.81\n90 90 90\nGa 0.000 0.000 0.000\nFe 0.500 0.500 0.732\nFe 0.000 0.000 0.500\nFe 0.500 0.500 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSnRh.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.96), 36.3\u00b0(1.0), 41.4\u00b0(0.37), 43.8\u00b0(0.16), 48.3\u00b0(0.19), 50.2\u00b0(0.12), 56.2\u00b0(0.13), 61.9\u00b0(0.17), 65.5\u00b0(0.19), 67.1\u00b0(0.29), 72.3\u00b0(0.09), 77.1\u00b0(0.1), 80.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150484", "output": "7.56 7.56 3.77\n90 90 119\nEr 0.596 -0.000 0.500\nEr -0.000 0.596 0.500\nEr 0.404 0.404 0.500\nSn 0.265 0.000 0.000\nSn 0.000 0.265 0.000\nSn 0.735 0.735 0.000\nRh 0.333 0.667 0.000\nRh 0.667 0.333 0.000\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeRuPt.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.19), 30.0\u00b0(0.6), 42.9\u00b0(1.0), 53.2\u00b0(0.18), 62.3\u00b0(0.16), 70.6\u00b0(0.22), 78.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192569", "output": "4.22 4.22 4.22\n60 60 60\nRu 0.750 0.750 0.750\nBe -0.000 0.000 0.000\nPt 0.250 0.250 0.250\nTi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3B3C.\nThe XRD pattern shows main peaks at: 6.1\u00b0(0.09), 27.2\u00b0(0.38), 31.2\u00b0(0.21), 34.0\u00b0(1.0), 34.8\u00b0(0.28), 37.9\u00b0(0.07), 39.1\u00b0(0.3), 39.7\u00b0(0.47), 40.7\u00b0(0.23), 42.7\u00b0(0.42), 44.0\u00b0(0.09), 45.5\u00b0(0.17), 55.7\u00b0(0.19), 58.7\u00b0(0.16), 65.9\u00b0(0.06), 66.9\u00b0(0.27), 69.0\u00b0(0.06), 70.1\u00b0(0.07), 72.8\u00b0(0.09), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31620", "output": "3.14 3.30 14.57\n96 90 90\nNb 0.250 0.453 0.906\nNb 0.750 0.547 0.094\nNb 0.250 0.787 0.575\nNb 0.750 0.213 0.425\nNb 0.750 0.362 0.724\nNb 0.250 0.638 0.276\nB 0.250 0.015 0.031\nB 0.750 0.985 0.969\nB 0.250 0.888 0.777\nB 0.750 0.112 0.223\nB 0.250 0.079 0.158\nB 0.750 0.921 0.842\nC 0.250 0.712 0.424\nC 0.750 0.288 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbAu2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.75), 24.2\u00b0(0.21), 31.5\u00b0(0.54), 32.6\u00b0(1.0), 36.4\u00b0(0.39), 46.0\u00b0(0.8), 46.8\u00b0(0.38), 49.6\u00b0(0.16), 57.5\u00b0(0.39), 68.4\u00b0(0.11), 77.2\u00b0(0.17), 77.8\u00b0(0.17), 86.4\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85073", "output": "11.35 6.30 6.30\n35 25 25\nLi 0.000 0.000 0.000\nSb 0.500 -0.000 0.000\nAu 0.749 -0.000 0.000\nAu 0.251 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAg2O4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.41), 18.9\u00b0(0.18), 28.3\u00b0(0.38), 29.7\u00b0(0.29), 31.9\u00b0(1.0), 33.7\u00b0(0.63), 37.2\u00b0(0.4), 38.3\u00b0(0.39), 39.5\u00b0(0.21), 41.6\u00b0(0.42), 46.5\u00b0(0.13), 49.0\u00b0(0.12), 54.6\u00b0(0.3), 55.6\u00b0(0.18), 58.7\u00b0(0.23), 59.1\u00b0(0.22), 60.4\u00b0(0.1), 65.5\u00b0(0.22), 66.6\u00b0(0.09), 85.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58572", "output": "3.30 5.57 9.92\n90 90 107\nCa 0.391 0.782 0.750\nCa 0.609 0.218 0.250\nAg 0.867 0.735 0.070\nAg 0.133 0.265 0.930\nAg 0.867 0.735 0.430\nAg 0.133 0.265 0.570\nO 0.220 0.439 0.387\nO 0.780 0.561 0.613\nO 0.780 0.561 0.887\nO 0.220 0.439 0.113\nO 0.957 0.914 0.250\nO 0.043 0.086 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbP2Se6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.25), 17.6\u00b0(0.2), 19.2\u00b0(0.65), 24.4\u00b0(0.63), 27.7\u00b0(0.21), 28.9\u00b0(0.71), 29.5\u00b0(0.74), 31.1\u00b0(0.27), 31.6\u00b0(1.0), 33.2\u00b0(0.37), 33.5\u00b0(0.38), 34.5\u00b0(0.14), 35.2\u00b0(0.39), 35.6\u00b0(0.8), 36.9\u00b0(0.42), 41.2\u00b0(0.15), 43.4\u00b0(0.14), 52.3\u00b0(0.14), 53.5\u00b0(0.15), 54.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112272", "output": "7.81 6.96 10.09\n89 90 90\nTl 0.778 0.190 0.001\nTl 0.278 0.810 -0.001\nSb 0.513 0.309 0.517\nSb 0.013 0.691 0.483\nP 0.288 0.302 0.808\nP 0.788 0.698 0.192\nP 0.070 0.195 0.678\nP 0.570 0.805 0.322\nSe 0.877 0.432 0.306\nSe 0.377 0.568 0.694\nSe 0.196 0.340 0.008\nSe 0.696 0.660 0.992\nSe 0.991 0.916 0.228\nSe 0.972 0.924 0.765\nSe 0.695 0.852 0.524\nSe 0.195 0.148 0.476\nSe 0.872 0.430 0.679\nSe 0.472 0.076 0.235\nSe 0.491 0.084 0.772\nSe 0.372 0.570 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2GeO4.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.34), 35.3\u00b0(1.0), 36.9\u00b0(0.06), 42.9\u00b0(0.12), 56.7\u00b0(0.29), 62.3\u00b0(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12638", "output": "5.96 5.96 5.96\n60 60 60\nFe 0.500 0.000 0.500\nFe 0.000 0.500 0.500\nFe 0.500 0.500 -0.000\nFe 0.500 0.500 0.500\nGe 0.875 0.875 0.875\nGe 0.125 0.125 0.125\nO 0.751 0.751 0.751\nO 0.249 0.249 0.754\nO 0.249 0.754 0.249\nO 0.754 0.249 0.249\nO 0.751 0.246 0.751\nO 0.246 0.751 0.751\nO 0.249 0.249 0.249\nO 0.751 0.751 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThGaIr.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.24), 28.1\u00b0(0.16), 32.9\u00b0(0.76), 35.9\u00b0(1.0), 37.4\u00b0(0.26), 42.7\u00b0(0.32), 43.8\u00b0(0.27), 44.8\u00b0(0.24), 49.7\u00b0(0.1), 51.9\u00b0(0.15), 57.0\u00b0(0.22), 59.7\u00b0(0.14), 63.6\u00b0(0.19), 68.4\u00b0(0.27), 69.1\u00b0(0.05), 70.9\u00b0(0.12), 75.0\u00b0(0.05), 76.7\u00b0(0.12), 79.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89980", "output": "4.05 7.34 7.34\n120 90 90\nTh 0.500 0.588 -0.000\nTh 0.500 0.412 0.412\nTh 0.500 1.000 0.588\nGa 0.000 0.238 -0.000\nGa 0.000 0.762 0.762\nGa 0.000 1.000 0.238\nIr 0.000 0.333 0.667\nIr 0.000 0.667 0.333\nIr 0.500 1.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCdO2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.5), 31.6\u00b0(1.0), 41.2\u00b0(0.37), 49.0\u00b0(0.47), 52.4\u00b0(0.08), 59.7\u00b0(0.12), 66.0\u00b0(0.13), 68.8\u00b0(0.13), 69.1\u00b0(0.19), 74.5\u00b0(0.08), 80.7\u00b0(0.13), 83.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120075", "output": "3.10 3.10 6.98\n90 90 90\nZr 0.500 0.500 0.572\nCd 0.000 0.000 0.071\nO 0.000 0.000 0.532\nO 0.500 0.500 0.835"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 27.5\u00b0(0.8), 33.0\u00b0(0.52), 33.6\u00b0(0.32), 38.5\u00b0(0.44), 42.7\u00b0(0.65), 43.9\u00b0(0.59), 52.2\u00b0(0.49), 52.6\u00b0(0.56), 56.7\u00b0(0.28), 67.2\u00b0(0.16), 69.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48160", "output": "5.69 5.69 5.69\n110 110 107\nLi 0.517 0.752 0.763\nLi 0.990 0.752 0.237\nLi 0.504 0.239 0.737\nLi 0.504 0.765 0.263\nMn 0.144 0.142 -0.000\nMn 0.894 0.392 0.500\nF 0.737 0.033 0.702\nF 0.333 0.033 0.298\nF 0.270 0.461 0.806\nF 0.657 0.462 0.194\nF 0.785 0.581 0.798\nF 0.213 0.518 0.306\nF 0.213 0.905 0.694\nF 0.785 0.985 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCr2Si2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.1), 24.7\u00b0(0.58), 32.9\u00b0(0.22), 34.1\u00b0(0.66), 37.2\u00b0(1.0), 47.6\u00b0(0.33), 48.1\u00b0(0.3), 59.1\u00b0(0.16), 59.9\u00b0(0.24), 61.6\u00b0(0.18), 69.0\u00b0(0.05), 69.6\u00b0(0.1), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92400", "output": "3.82 3.82 6.08\n108 108 90\nYb 0.000 0.000 0.000\nCr 0.250 0.750 0.500\nCr 0.750 0.250 0.500\nSi 0.385 0.385 0.770\nSi 0.615 0.615 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCr4GaC2.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.31), 36.3\u00b0(0.23), 42.4\u00b0(1.0), 65.3\u00b0(0.2), 81.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108809", "output": "2.86 2.86 12.55\n90 90 119\nAl 0.667 0.333 0.000\nCr 0.667 0.333 0.664\nCr 0.333 0.667 0.834\nCr 0.333 0.667 0.166\nCr 0.667 0.333 0.336\nGa 0.333 0.667 0.500\nC 0.000 0.000 0.749\nC 0.000 0.000 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeTc2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.17), 28.6\u00b0(0.3), 29.6\u00b0(0.14), 32.3\u00b0(0.38), 40.9\u00b0(0.59), 41.6\u00b0(1.0), 45.1\u00b0(0.07), 51.3\u00b0(0.12), 59.2\u00b0(0.2), 61.5\u00b0(0.06), 62.5\u00b0(0.11), 67.6\u00b0(0.05), 69.1\u00b0(0.12), 75.0\u00b0(0.35), 76.5\u00b0(0.14), 77.4\u00b0(0.06), 86.4\u00b0(0.07), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179179", "output": "3.12 3.12 6.04\n90 90 90\nHf 0.500 0.500 0.640\nBe -0.000 0.000 0.921\nTc 0.000 -0.000 0.350\nTc 0.500 0.500 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYCl.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.76), 20.7\u00b0(0.16), 25.7\u00b0(1.0), 27.7\u00b0(0.28), 31.2\u00b0(0.21), 33.2\u00b0(0.21), 36.6\u00b0(0.35), 38.2\u00b0(0.12), 40.9\u00b0(0.39), 42.4\u00b0(0.1), 48.9\u00b0(0.23), 50.0\u00b0(0.12), 52.8\u00b0(0.12), 57.0\u00b0(0.09), 59.6\u00b0(0.17), 60.7\u00b0(0.06), 62.6\u00b0(0.1), 63.8\u00b0(0.06), 68.8\u00b0(0.15), 75.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114795", "output": "3.47 3.47 8.59\n90 90 90\nNa 0.000 0.000 0.592\nY 0.000 0.000 -0.002\nCl 0.000 0.000 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2Se3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.88), 23.5\u00b0(0.55), 25.3\u00b0(0.35), 25.6\u00b0(0.26), 27.3\u00b0(0.42), 28.6\u00b0(0.76), 31.9\u00b0(0.79), 33.1\u00b0(0.9), 33.8\u00b0(0.78), 34.1\u00b0(1.0), 36.1\u00b0(0.37), 36.7\u00b0(0.91), 40.1\u00b0(0.59), 40.6\u00b0(0.59), 41.2\u00b0(0.34), 42.7\u00b0(0.6), 45.0\u00b0(0.79), 47.7\u00b0(0.33), 48.1\u00b0(0.54), 68.0\u00b0(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49228", "output": "4.03 10.97 11.17\n90 90 90\nTb 0.250 0.187 0.487\nTb 0.750 0.813 0.513\nTb 0.750 0.687 0.013\nTb 0.250 0.313 0.987\nTb 0.250 0.999 0.806\nTb 0.750 0.001 0.194\nTb 0.750 0.499 0.694\nTb 0.250 0.501 0.306\nSe 0.750 0.444 0.119\nSe 0.250 0.556 0.881\nSe 0.250 0.875 0.045\nSe 0.750 0.125 0.955\nSe 0.750 0.375 0.455\nSe 0.750 0.697 0.273\nSe 0.250 0.197 0.227\nSe 0.750 0.803 0.773\nSe 0.750 0.056 0.619\nSe 0.250 0.303 0.727\nSe 0.250 0.625 0.545\nSe 0.250 0.944 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuF.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 37.2\u00b0(0.23), 53.7\u00b0(0.44), 63.9\u00b0(0.36), 67.1\u00b0(0.05), 79.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16281", "output": "3.42 3.42 3.42\n60 59 59\nCu 0.000 0.000 0.000\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmI3.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.17), 29.9\u00b0(1.0), 32.6\u00b0(0.52), 37.0\u00b0(0.14), 38.6\u00b0(0.06), 46.7\u00b0(0.17), 51.4\u00b0(0.12), 56.5\u00b0(0.34), 68.3\u00b0(0.06), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124503", "output": "3.89 3.89 9.32\n89 89 90\nPm 0.250 0.250 0.125\nI 0.250 0.250 0.625\nI 0.750 0.750 0.322\nI 0.750 0.750 0.928"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTiSi2O6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.19), 20.2\u00b0(0.22), 29.9\u00b0(1.0), 30.6\u00b0(0.08), 35.3\u00b0(0.5), 35.6\u00b0(0.33), 40.5\u00b0(0.13), 42.5\u00b0(0.17), 44.9\u00b0(0.08), 53.0\u00b0(0.08), 55.3\u00b0(0.05), 56.4\u00b0(0.27), 61.6\u00b0(0.09), 65.2\u00b0(0.15), 66.8\u00b0(0.08), 69.9\u00b0(0.07), 74.8\u00b0(0.08), 76.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111626", "output": "5.29 6.61 6.61\n83 78 78\nNa 0.250 0.193 0.307\nNa 0.750 0.807 0.693\nTi 0.750 0.412 0.088\nTi 0.250 0.588 0.912\nSi 0.259 0.699 0.387\nSi 0.741 0.301 0.613\nSi 0.759 0.887 0.199\nSi 0.241 0.113 0.801\nO 0.149 0.293 0.968\nO 0.851 0.707 0.032\nO 0.008 0.135 0.661\nO 0.992 0.865 0.339\nO 0.508 0.161 0.635\nO 0.814 0.394 0.376\nO 0.649 0.467 0.793\nO 0.351 0.533 0.207\nO 0.686 0.124 0.105\nO 0.186 0.606 0.624\nO 0.492 0.839 0.365\nO 0.314 0.876 0.895"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlInS2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.11), 22.6\u00b0(1.0), 26.4\u00b0(0.26), 28.6\u00b0(0.07), 31.0\u00b0(0.11), 32.2\u00b0(0.57), 35.0\u00b0(0.95), 36.1\u00b0(0.1), 42.1\u00b0(0.45), 46.1\u00b0(0.15), 52.0\u00b0(0.29), 54.0\u00b0(0.27), 54.4\u00b0(0.09), 59.2\u00b0(0.32), 59.7\u00b0(0.13), 64.6\u00b0(0.15), 72.0\u00b0(0.07), 73.7\u00b0(0.09), 78.6\u00b0(0.17), 82.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150084", "output": "6.51 6.51 6.51\n105 105 117\nTl 0.750 0.750 0.000\nTl 0.250 0.250 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nS 0.831 0.331 0.162\nS 0.169 0.669 0.838\nS 0.669 0.831 0.500\nS 0.331 0.169 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4GaSi3.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.07), 26.5\u00b0(0.31), 29.6\u00b0(1.0), 30.0\u00b0(0.55), 31.2\u00b0(0.23), 37.1\u00b0(0.48), 37.8\u00b0(0.28), 38.2\u00b0(0.16), 43.6\u00b0(0.2), 46.7\u00b0(0.13), 49.3\u00b0(0.08), 49.8\u00b0(0.12), 53.8\u00b0(0.21), 54.7\u00b0(0.14), 59.0\u00b0(0.15), 63.2\u00b0(0.12), 67.8\u00b0(0.08), 68.3\u00b0(0.09), 71.5\u00b0(0.07), 80.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170387", "output": "4.15 4.76 11.46\n90 90 90\nSr 0.250 -0.000 0.364\nSr 0.250 0.500 0.858\nSr 0.750 0.500 0.141\nSr 0.750 0.000 0.639\nGa 0.250 0.000 0.065\nSi 0.250 0.500 0.565\nSi 0.750 0.500 0.437\nSi 0.750 -0.000 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGeB.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.22), 33.8\u00b0(1.0), 38.2\u00b0(0.17), 47.9\u00b0(0.11), 49.1\u00b0(0.25), 60.9\u00b0(0.17), 63.9\u00b0(0.23), 66.3\u00b0(0.14), 81.9\u00b0(0.16), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180251", "output": "3.71 3.71 4.71\n90 90 120\nSr 0.000 0.000 -0.000\nGe 0.667 0.333 0.500\nB 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiS2.\nThe XRD pattern shows main peaks at: 32.9\u00b0(0.22), 38.2\u00b0(1.0), 55.1\u00b0(0.65), 65.7\u00b0(0.07), 69.0\u00b0(0.22), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186250", "output": "3.33 3.33 4.72\n90 90 90\nCo 0.500 0.500 0.505\nNi -0.000 -0.000 0.001\nS -0.000 -0.000 0.501\nS 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyFe2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.17), 35.3\u00b0(0.65), 41.6\u00b0(1.0), 43.6\u00b0(0.12), 63.3\u00b0(0.25), 67.6\u00b0(0.29), 74.6\u00b0(0.22), 85.3\u00b0(0.11), 89.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19963", "output": "5.09 5.09 5.09\n60 60 60\nDy 0.875 0.875 0.875\nDy 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Pd4.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.07), 32.4\u00b0(0.38), 35.2\u00b0(0.1), 36.2\u00b0(1.0), 37.8\u00b0(0.77), 42.7\u00b0(0.11), 53.4\u00b0(0.18), 65.2\u00b0(0.09), 66.3\u00b0(0.08), 68.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171920", "output": "5.71 7.81 7.81\n114 104 104\nHo 0.405 0.129 0.381\nHo 0.024 0.619 0.748\nHo 0.276 0.252 0.871\nHo 0.595 0.871 0.619\nHo 0.976 0.381 0.252\nHo 0.724 0.748 0.129\nPd 0.000 0.000 0.000\nPd 0.500 0.000 0.000\nPd 0.229 0.680 0.165\nPd 0.064 0.835 0.515\nPd 0.549 0.485 0.320\nPd 0.771 0.320 0.835\nPd 0.936 0.165 0.485\nPd 0.451 0.515 0.680"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Al2CoO6.\nThe XRD pattern shows main peaks at: 6.3\u00b0(0.78), 12.5\u00b0(0.18), 18.8\u00b0(0.96), 37.3\u00b0(0.36), 39.0\u00b0(0.07), 45.1\u00b0(1.0), 49.3\u00b0(0.1), 66.2\u00b0(0.25), 69.5\u00b0(0.14), 83.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144353", "output": "2.82 2.82 14.13\n90 90 119\nLi 0.667 0.333 0.836\nLi 0.333 0.667 0.164\nLi 0.000 0.000 0.500\nAl 0.667 0.333 0.332\nAl 0.333 0.667 0.668\nCo 0.000 0.000 0.000\nO 0.333 0.667 0.927\nO 0.000 0.000 0.260\nO 0.667 0.333 0.595\nO 0.667 0.333 0.073\nO 0.333 0.667 0.405\nO 0.000 0.000 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc2S4.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.58), 27.8\u00b0(0.28), 31.4\u00b0(0.98), 32.4\u00b0(0.38), 33.0\u00b0(0.22), 40.5\u00b0(1.0), 41.4\u00b0(0.58), 48.4\u00b0(0.16), 50.6\u00b0(0.51), 53.0\u00b0(0.23), 59.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144380", "output": "7.23 7.23 7.23\n105 105 117\nMg 0.000 0.000 0.000\nMg 0.750 0.250 0.500\nSc 0.875 0.852 0.477\nSc 0.602 0.125 0.977\nSc 0.375 0.398 0.523\nSc 0.148 0.625 0.023\nS 0.594 0.407 0.285\nS 0.691 0.406 0.813\nS 0.122 0.309 0.715\nS 0.593 0.878 0.187\nS 0.156 0.941 0.313\nS 0.059 0.372 0.215\nS 0.628 0.843 0.687\nS 0.157 0.844 0.785"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SeO2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.12), 27.2\u00b0(0.08), 30.3\u00b0(1.0), 38.2\u00b0(0.37), 40.1\u00b0(0.1), 48.0\u00b0(0.33), 49.1\u00b0(0.17), 55.6\u00b0(0.1), 57.8\u00b0(0.17), 61.8\u00b0(0.1), 63.0\u00b0(0.09), 64.3\u00b0(0.14), 71.1\u00b0(0.05), 76.3\u00b0(0.05), 78.4\u00b0(0.13), 82.9\u00b0(0.09), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3261", "output": "3.79 3.79 6.75\n90 90 120\nEr 0.667 0.333 0.709\nEr 0.333 0.667 0.291\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.374\nO 0.333 0.667 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2Ru.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.36), 25.5\u00b0(0.18), 27.0\u00b0(0.31), 37.5\u00b0(1.0), 38.6\u00b0(0.47), 40.8\u00b0(0.09), 46.8\u00b0(0.14), 47.8\u00b0(0.13), 52.3\u00b0(0.08), 55.8\u00b0(0.16), 59.9\u00b0(0.06), 62.3\u00b0(0.06), 63.1\u00b0(0.06), 66.9\u00b0(0.18), 69.2\u00b0(0.3), 76.4\u00b0(0.06), 80.0\u00b0(0.15), 82.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172485", "output": "3.30 3.30 6.99\n90 90 90\nYb -0.000 -0.000 0.019\nYb 0.000 0.000 0.481\nRu 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3Te4.\nThe XRD pattern shows main peaks at: 29.4\u00b0(1.0), 35.0\u00b0(0.69), 42.1\u00b0(0.16), 44.3\u00b0(0.09), 46.3\u00b0(0.13), 59.3\u00b0(0.17), 61.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57682", "output": "8.31 8.31 8.31\n109 109 109\nPr 0.750 0.875 0.125\nPr 0.625 0.375 0.250\nPr 0.875 0.125 0.750\nPr 0.125 0.750 0.875\nPr 0.375 0.250 0.625\nPr 0.250 0.625 0.375\nTe 0.650 0.650 0.650\nTe 0.350 0.500 0.000\nTe 0.500 -0.000 0.350\nTe 0.000 0.350 0.500\nTe 0.500 -0.000 0.850\nTe 0.000 0.850 0.500\nTe 0.150 0.150 0.150\nTe 0.850 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta4BeTe.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.63), 22.9\u00b0(0.08), 32.5\u00b0(0.06), 38.4\u00b0(1.0), 40.1\u00b0(0.72), 46.7\u00b0(0.25), 51.2\u00b0(0.18), 62.0\u00b0(0.34), 68.2\u00b0(0.33), 71.8\u00b0(0.12), 81.0\u00b0(0.12), 82.2\u00b0(0.29), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65242", "output": "5.50 5.50 5.50\n60 60 60\nTa 0.119 0.627 0.627\nTa 0.627 0.627 0.627\nTa 0.627 0.119 0.627\nTa 0.627 0.627 0.119\nBe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbRu2Au.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.09), 32.3\u00b0(0.07), 39.4\u00b0(1.0), 44.8\u00b0(0.36), 47.9\u00b0(0.15), 65.2\u00b0(0.12), 67.7\u00b0(0.2), 78.9\u00b0(0.24), 83.5\u00b0(0.12), 84.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189084", "output": "3.80 4.05 4.05\n90 90 90\nRu -0.000 0.000 0.500\nRu -0.000 0.500 -0.000\nNb 0.500 0.500 0.500\nAu 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiAs.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.09), 39.5\u00b0(1.0), 43.2\u00b0(0.87), 45.2\u00b0(0.33), 51.7\u00b0(0.54), 53.0\u00b0(0.39), 53.7\u00b0(0.3), 72.8\u00b0(0.13), 77.8\u00b0(0.28), 84.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89919", "output": "3.41 6.13 6.13\n119 90 90\nCo 0.500 0.608 0.000\nCo 0.500 0.392 0.392\nCo 0.500 0.000 0.608\nNi 0.000 0.263 -0.000\nNi 0.000 0.737 0.737\nNi 0.000 -0.000 0.263\nAs 0.000 0.333 0.667\nAs 0.000 0.667 0.333\nAs 0.500 1.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSi2Os2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.28), 23.0\u00b0(0.11), 29.9\u00b0(0.09), 35.3\u00b0(1.0), 36.9\u00b0(0.18), 42.8\u00b0(0.36), 46.9\u00b0(0.1), 48.2\u00b0(0.14), 57.8\u00b0(0.21), 62.2\u00b0(0.13), 65.5\u00b0(0.17), 73.6\u00b0(0.24), 74.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15442", "output": "4.22 4.22 5.71\n111 111 90\nCe 0.000 0.000 0.000\nSi 0.629 0.629 0.259\nSi 0.371 0.371 0.741\nOs 0.250 0.750 0.500\nOs 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAc3.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.05), 27.0\u00b0(0.56), 28.2\u00b0(0.35), 29.7\u00b0(1.0), 33.8\u00b0(0.32), 44.6\u00b0(0.16), 46.0\u00b0(0.3), 54.2\u00b0(0.09), 54.9\u00b0(0.34), 55.7\u00b0(0.16), 58.3\u00b0(0.07), 73.8\u00b0(0.07), 75.1\u00b0(0.15), 77.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124945", "output": "3.94 3.94 12.64\n90 90 120\nLa 0.000 0.000 0.000\nAc 0.667 0.333 0.244\nAc 0.000 0.000 0.500\nAc 0.333 0.667 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrIr.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.44), 38.7\u00b0(0.43), 42.9\u00b0(0.24), 44.4\u00b0(1.0), 59.1\u00b0(0.27), 70.0\u00b0(0.15), 74.0\u00b0(0.1), 79.7\u00b0(0.19), 82.9\u00b0(0.06), 85.7\u00b0(0.2), 86.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103109", "output": "2.69 2.69 4.21\n90 90 120\nCr 0.667 0.333 0.000\nIr 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2VGaH.\nThe XRD pattern shows main peaks at: 38.6\u00b0(1.0), 42.6\u00b0(0.39), 49.1\u00b0(0.13), 61.8\u00b0(0.13), 67.0\u00b0(0.19), 75.3\u00b0(0.25), 82.7\u00b0(0.1), 84.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187484", "output": "4.25 4.25 3.71\n90 90 90\nH 0.000 -0.000 0.000\nNb 0.000 0.500 0.000\nNb 0.500 -0.000 0.000\nGa 0.500 0.500 0.500\nV 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHgPd2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.36), 38.8\u00b0(1.0), 45.8\u00b0(0.19), 56.0\u00b0(0.17), 61.6\u00b0(0.08), 70.2\u00b0(0.34), 75.2\u00b0(0.07), 83.2\u00b0(0.1), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41299", "output": "4.64 4.64 4.64\n60 60 60\nNa 0.750 0.750 0.750\nHg 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2ZrO6.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 33.5\u00b0(0.37), 47.9\u00b0(0.39), 48.3\u00b0(0.35), 57.1\u00b0(0.31), 57.5\u00b0(0.13), 59.7\u00b0(0.08), 70.4\u00b0(0.11), 77.5\u00b0(0.12), 89.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105537", "output": "3.80 3.80 9.18\n90 90 120\nCe 0.333 0.667 0.675\nCe 0.667 0.333 0.325\nZr 0.000 0.000 0.000\nO 0.667 0.333 0.070\nO 0.000 0.000 0.765\nO 0.333 0.667 0.413\nO 0.333 0.667 0.930\nO 0.667 0.333 0.587\nO 0.000 0.000 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNO3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.23), 19.5\u00b0(0.1), 24.0\u00b0(1.0), 24.3\u00b0(0.53), 30.8\u00b0(0.79), 33.0\u00b0(0.3), 33.7\u00b0(0.52), 35.1\u00b0(0.38), 37.6\u00b0(0.1), 38.6\u00b0(0.15), 41.4\u00b0(0.77), 42.3\u00b0(0.38), 44.6\u00b0(0.17), 45.3\u00b0(0.25), 47.3\u00b0(0.11), 48.7\u00b0(0.29), 64.1\u00b0(0.11), 70.3\u00b0(0.12), 71.1\u00b0(0.18), 71.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-98510", "output": "5.43 6.12 9.11\n90 90 90\nK 0.750 0.742 0.583\nK 0.750 0.242 0.917\nK 0.250 0.758 0.083\nK 0.250 0.258 0.417\nN 0.250 0.902 0.743\nN 0.750 0.598 0.243\nN 0.250 0.402 0.757\nN 0.750 0.098 0.257\nO 0.953 0.597 0.313\nO 0.047 0.903 0.813\nO 0.547 0.097 0.187\nO 0.750 0.604 0.103\nO 0.750 0.104 0.397\nO 0.250 0.896 0.603\nO 0.547 0.597 0.313\nO 0.047 0.403 0.687\nO 0.953 0.097 0.187\nO 0.453 0.903 0.813\nO 0.453 0.403 0.687\nO 0.250 0.396 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaSb2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 28.7\u00b0(0.14), 41.1\u00b0(0.67), 48.6\u00b0(0.48), 59.5\u00b0(0.11), 74.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170793", "output": "4.39 4.39 7.61\n73 90 120\nAl 0.000 0.000 0.999\nGa 0.500 -0.000 0.500\nSb 0.875 0.750 0.375\nSb 0.375 0.750 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3Co.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.18), 35.4\u00b0(0.15), 39.7\u00b0(1.0), 43.7\u00b0(0.35), 63.5\u00b0(0.15), 66.4\u00b0(0.22), 69.3\u00b0(0.17), 74.8\u00b0(0.1), 88.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155272", "output": "5.07 5.07 5.07\n90 90 90\nTa 0.500 0.250 0.000\nTa 0.500 0.750 0.000\nTa 0.000 0.500 0.250\nTa 0.250 0.000 0.500\nTa 0.750 0.000 0.500\nTa 0.000 0.500 0.750\nCo 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuGe7.\nThe XRD pattern shows main peaks at: 27.1\u00b0(1.0), 45.1\u00b0(0.78), 53.4\u00b0(0.49), 65.6\u00b0(0.12), 72.4\u00b0(0.19), 83.2\u00b0(0.25), 89.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127397", "output": "5.69 5.69 5.69\n90 90 90\nCu 0.500 0.500 0.500\nGe 0.743 0.743 0.743\nGe 0.500 0.000 0.000\nGe 0.743 0.257 0.257\nGe 0.000 0.500 0.000\nGe 0.257 0.743 0.257\nGe 0.000 0.000 0.500\nGe 0.257 0.257 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Ag4Sn4.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 32.2\u00b0(0.76), 34.6\u00b0(0.25), 35.4\u00b0(0.17), 38.1\u00b0(0.39), 40.6\u00b0(0.25), 42.6\u00b0(0.21), 43.1\u00b0(0.15), 47.1\u00b0(0.07), 49.4\u00b0(0.07), 50.1\u00b0(0.11), 52.4\u00b0(0.12), 56.9\u00b0(0.19), 64.1\u00b0(0.06), 71.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97852", "output": "4.72 7.38 8.93\n114 105 89\nCe 0.000 0.500 0.000\nCe 0.130 0.130 0.259\nCe 0.870 0.870 0.741\nAg 0.330 0.525 0.660\nAg 0.670 0.475 0.340\nAg 0.670 0.865 0.340\nAg 0.330 0.135 0.660\nSn 0.215 0.715 0.430\nSn 0.785 0.285 0.570\nSn 0.500 0.196 1.000\nSn 0.500 0.804 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2ReB.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.39), 38.8\u00b0(1.0), 45.8\u00b0(0.23), 56.0\u00b0(0.18), 61.5\u00b0(0.09), 70.2\u00b0(0.35), 75.1\u00b0(0.07), 83.2\u00b0(0.11), 87.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51288", "output": "4.65 4.65 4.65\n60 60 60\nIn 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nRe 0.500 0.500 0.500\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu7Si2.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.07), 44.0\u00b0(1.0), 64.0\u00b0(0.22), 81.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110494", "output": "4.11 4.11 7.59\n90 90 120\nCu 0.333 0.667 0.122\nCu 0.667 0.333 0.878\nCu 0.333 0.667 0.462\nCu 0.667 0.333 0.538\nCu 0.000 0.000 0.331\nCu 0.000 0.000 0.669\nCu 0.000 0.000 0.000\nSi 0.333 0.667 0.782\nSi 0.667 0.333 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrMoF6.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.08), 24.3\u00b0(1.0), 33.1\u00b0(0.35), 36.1\u00b0(0.12), 41.1\u00b0(0.2), 43.9\u00b0(0.14), 49.7\u00b0(0.14), 54.0\u00b0(0.35), 57.0\u00b0(0.07), 58.1\u00b0(0.15), 62.9\u00b0(0.06), 64.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150044", "output": "5.46 4.98 4.98\n60 62 62\nCr 0.000 0.000 0.000\nMo 0.500 0.500 0.500\nF 0.756 0.394 0.759\nF 0.244 0.606 0.241\nF 0.244 0.908 0.606\nF 0.756 0.092 0.394\nF 0.756 0.759 0.092\nF 0.244 0.241 0.908"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaInO4.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.09), 23.5\u00b0(0.07), 29.0\u00b0(1.0), 33.4\u00b0(0.23), 33.9\u00b0(0.1), 37.6\u00b0(0.05), 48.0\u00b0(0.17), 48.4\u00b0(0.32), 57.0\u00b0(0.3), 57.7\u00b0(0.15), 60.1\u00b0(0.08), 70.2\u00b0(0.05), 77.7\u00b0(0.06), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105423", "output": "3.79 3.79 5.28\n90 90 90\nPa 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nO 0.500 0.000 0.746\nO 0.000 0.500 0.254\nO 0.500 0.000 0.254\nO 0.000 0.500 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg6Sb.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.61), 17.5\u00b0(0.32), 23.8\u00b0(0.73), 28.0\u00b0(0.22), 32.3\u00b0(0.36), 33.1\u00b0(0.18), 35.4\u00b0(0.33), 37.0\u00b0(1.0), 39.1\u00b0(0.15), 45.7\u00b0(0.11), 46.9\u00b0(0.07), 48.7\u00b0(0.24), 57.9\u00b0(0.15), 64.6\u00b0(0.22), 69.7\u00b0(0.17), 70.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93160", "output": "6.37 6.37 5.07\n90 90 119\nLi 0.167 0.333 0.250\nMg 0.163 0.822 0.250\nMg 0.678 0.337 0.250\nMg 0.664 0.836 0.250\nMg 0.333 0.664 0.750\nMg 0.836 0.167 0.750\nMg 0.832 0.668 0.750\nSb 0.327 0.173 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PClF.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.15), 29.7\u00b0(0.95), 38.6\u00b0(0.07), 42.4\u00b0(1.0), 52.6\u00b0(0.99), 61.6\u00b0(0.09), 77.6\u00b0(0.42), 85.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136328", "output": "4.26 4.26 3.01\n90 90 120\nP 0.667 0.333 0.000\nCl 0.000 0.000 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtW.\nThe XRD pattern shows main peaks at: 39.3\u00b0(1.0), 45.6\u00b0(0.64), 66.2\u00b0(0.22), 66.6\u00b0(0.23), 79.5\u00b0(0.14), 80.0\u00b0(0.27), 84.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102688", "output": "4.90 4.90 4.90\n33 33 33\nPt 0.000 0.000 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSnTe2.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 40.1\u00b0(0.78), 49.7\u00b0(0.28), 58.0\u00b0(0.13), 65.7\u00b0(0.36), 72.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106798", "output": "7.79 7.79 7.79\n33 33 33\nIn 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nTe 0.250 0.250 0.250\nTe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCuS2.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.1), 15.6\u00b0(0.38), 23.9\u00b0(1.0), 25.6\u00b0(0.16), 26.0\u00b0(0.24), 26.8\u00b0(0.15), 27.5\u00b0(0.89), 28.6\u00b0(0.09), 33.1\u00b0(0.56), 34.4\u00b0(0.15), 39.0\u00b0(0.73), 41.7\u00b0(0.09), 42.3\u00b0(0.17), 44.0\u00b0(0.18), 46.1\u00b0(0.27), 50.0\u00b0(0.1), 52.6\u00b0(0.23), 60.3\u00b0(0.22), 61.8\u00b0(0.16), 65.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153146", "output": "3.94 6.24 13.94\n90 90 90\nYb 0.732 0.227 0.864\nYb 0.232 0.273 0.136\nYb 0.768 0.773 0.364\nYb 0.268 0.727 0.636\nCu 0.234 0.616 0.947\nCu 0.734 0.884 0.053\nCu 0.266 0.384 0.447\nCu 0.766 0.116 0.553\nS 0.232 0.486 0.798\nS 0.732 0.014 0.202\nS 0.268 0.514 0.298\nS 0.768 0.986 0.702\nS 0.233 0.988 0.970\nS 0.733 0.512 0.030\nS 0.267 0.012 0.470\nS 0.767 0.488 0.530"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLaZnRuO6.\nThe XRD pattern shows main peaks at: 31.4\u00b0(1.0), 38.8\u00b0(0.07), 44.8\u00b0(0.3), 45.3\u00b0(0.13), 55.9\u00b0(0.24), 65.5\u00b0(0.12), 74.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165154", "output": "5.69 5.70 5.67\n60 59 60\nBa 0.750 0.751 0.749\nLa 0.251 0.262 0.236\nZn 0.003 0.001 0.994\nRu 0.501 0.499 0.500\nO 0.278 0.689 0.239\nO 0.232 0.283 0.793\nO 0.259 0.829 0.653\nO 0.741 0.214 0.303\nO 0.794 0.689 0.239\nO 0.692 0.283 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuAs.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.21), 28.7\u00b0(0.22), 41.0\u00b0(1.0), 48.5\u00b0(0.1), 50.8\u00b0(0.06), 59.4\u00b0(0.15), 67.2\u00b0(0.08), 74.7\u00b0(0.29), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75451", "output": "4.40 4.40 4.40\n60 60 60\nY 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCo2As2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.37), 25.1\u00b0(0.07), 30.2\u00b0(1.0), 33.3\u00b0(0.09), 35.7\u00b0(0.25), 42.2\u00b0(0.15), 47.9\u00b0(0.3), 51.5\u00b0(0.52), 57.6\u00b0(0.31), 64.0\u00b0(0.1), 70.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100298", "output": "7.58 7.58 7.58\n150 150 41\nRb 0.000 0.000 0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nAs 0.343 0.343 -0.000\nAs 0.657 0.657 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFe2Si2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.3), 37.5\u00b0(0.31), 38.5\u00b0(0.12), 39.1\u00b0(1.0), 48.6\u00b0(0.46), 52.2\u00b0(0.25), 54.9\u00b0(0.1), 63.0\u00b0(0.11), 63.6\u00b0(0.09), 70.0\u00b0(0.14), 71.1\u00b0(0.14), 76.3\u00b0(0.08), 84.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178859", "output": "5.37 5.37 5.37\n139 139 59\nTi -0.000 -0.000 -0.000\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nSi 0.377 0.377 0.000\nSi 0.623 0.623 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnInNi2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.1), 42.3\u00b0(1.0), 61.3\u00b0(0.14), 77.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18287", "output": "4.27 4.27 4.27\n60 60 60\nMn 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiTeO4.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.33), 18.2\u00b0(1.0), 20.7\u00b0(0.07), 34.2\u00b0(0.36), 34.8\u00b0(0.13), 35.7\u00b0(0.16), 36.8\u00b0(0.15), 42.1\u00b0(0.54), 45.7\u00b0(0.11), 47.1\u00b0(0.06), 56.1\u00b0(0.11), 59.4\u00b0(0.06), 61.1\u00b0(0.23), 62.5\u00b0(0.05), 75.6\u00b0(0.05), 78.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146745", "output": "6.07 6.07 6.07\n121 118 90\nNi 0.500 -0.000 0.000\nNi 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nTe 0.500 -0.000 0.500\nO 0.255 0.777 0.023\nO 0.251 0.224 0.027\nO 0.697 0.224 0.473\nO 0.255 0.232 0.477\nO 0.745 0.768 0.523\nO 0.749 0.776 0.973\nO 0.303 0.776 0.527\nO 0.745 0.223 0.977"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiH2.\nThe XRD pattern shows main peaks at: 35.8\u00b0(1.0), 36.7\u00b0(0.21), 43.9\u00b0(0.27), 58.5\u00b0(0.2), 63.8\u00b0(0.09), 65.5\u00b0(0.13), 75.3\u00b0(0.17), 75.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93905", "output": "2.92 2.92 4.90\n90 90 90\nTi 0.500 0.000 0.264\nTi 0.000 0.500 0.736\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nH 0.000 0.500 0.350\nH 0.500 0.000 0.650"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdO3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.14), 32.7\u00b0(1.0), 40.3\u00b0(0.25), 46.9\u00b0(0.36), 52.8\u00b0(0.07), 58.3\u00b0(0.39), 68.4\u00b0(0.21), 77.9\u00b0(0.16), 82.5\u00b0(0.07), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36602", "output": "3.88 3.88 3.88\n90 90 90\nTi 0.500 0.500 0.500\nCd 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMn2SiGe.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.05), 23.7\u00b0(0.24), 31.6\u00b0(0.18), 33.6\u00b0(0.84), 35.9\u00b0(1.0), 45.4\u00b0(0.45), 48.0\u00b0(0.31), 57.6\u00b0(0.37), 61.2\u00b0(0.21), 66.1\u00b0(0.15), 68.2\u00b0(0.21), 69.9\u00b0(0.06), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109696", "output": "6.08 6.08 6.08\n141 141 55\nPr 0.998 0.998 0.000\nMn 0.754 0.254 0.500\nMn 0.254 0.754 0.500\nSi 0.370 0.370 0.000\nGe 0.624 0.624 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMn2Cu.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.09), 22.9\u00b0(0.11), 29.8\u00b0(0.06), 35.3\u00b0(1.0), 37.5\u00b0(0.19), 42.7\u00b0(0.28), 58.1\u00b0(0.22), 61.9\u00b0(0.09), 66.3\u00b0(0.15), 73.4\u00b0(0.2), 74.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69235", "output": "5.65 5.65 5.65\n135 135 64\nBa 0.250 0.750 0.500\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NePa3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.26), 27.8\u00b0(0.22), 34.3\u00b0(1.0), 39.8\u00b0(0.52), 44.7\u00b0(0.13), 49.2\u00b0(0.1), 57.5\u00b0(0.38), 61.3\u00b0(0.06), 68.7\u00b0(0.42), 72.2\u00b0(0.13), 79.0\u00b0(0.05), 85.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125706", "output": "4.53 4.53 4.53\n90 90 90\nNe 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmYS2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.07), 26.5\u00b0(0.06), 27.7\u00b0(0.45), 32.0\u00b0(1.0), 45.8\u00b0(0.37), 54.5\u00b0(0.19), 57.1\u00b0(0.17), 66.9\u00b0(0.11), 75.9\u00b0(0.15), 76.3\u00b0(0.15), 85.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108077", "output": "6.88 6.88 6.88\n33 33 33\nSm 0.000 0.000 0.000\nY 0.500 0.500 0.500\nS 0.247 0.247 0.247\nS 0.753 0.753 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2YTlI6.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.51), 20.0\u00b0(0.16), 24.6\u00b0(0.49), 28.4\u00b0(1.0), 31.9\u00b0(0.26), 40.6\u00b0(0.72), 48.1\u00b0(0.18), 50.3\u00b0(0.25), 58.8\u00b0(0.12), 66.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110387", "output": "8.88 8.88 8.88\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nY 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nI 0.762 0.238 0.238\nI 0.238 0.238 0.762\nI 0.238 0.762 0.762\nI 0.238 0.762 0.238\nI 0.762 0.238 0.762\nI 0.762 0.762 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Fe3O8.\nThe XRD pattern shows main peaks at: 17.2\u00b0(1.0), 21.0\u00b0(0.28), 28.1\u00b0(0.58), 30.2\u00b0(0.22), 30.7\u00b0(0.46), 34.8\u00b0(0.14), 35.3\u00b0(0.29), 36.4\u00b0(0.16), 36.7\u00b0(0.16), 37.4\u00b0(0.48), 38.8\u00b0(0.2), 45.6\u00b0(0.13), 46.1\u00b0(0.58), 48.2\u00b0(0.27), 53.5\u00b0(0.1), 54.7\u00b0(0.16), 56.0\u00b0(0.32), 59.8\u00b0(0.25), 63.7\u00b0(0.15), 65.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11283", "output": "4.93 5.84 6.20\n118 107 90\nCa 0.670 0.725 0.449\nCa 0.330 0.275 0.551\nFe 0.500 1.000 0.000\nFe 1.000 0.744 -0.000\nFe 1.000 0.256 0.000\nO 0.037 0.398 0.796\nO 0.963 0.602 0.204\nO 0.100 0.904 0.807\nO 0.900 0.096 0.193\nO 0.390 0.321 0.199\nO 0.390 0.878 0.199\nO 0.610 0.122 0.801\nO 0.610 0.679 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNd2Ir.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.33), 35.4\u00b0(1.0), 41.8\u00b0(0.19), 51.0\u00b0(0.17), 55.9\u00b0(0.08), 63.6\u00b0(0.38), 68.0\u00b0(0.06), 75.0\u00b0(0.11), 79.0\u00b0(0.06), 85.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80020", "output": "5.07 5.07 5.07\n60 60 60\nLi 0.750 0.750 0.750\nNd 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPrCoO4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.39), 24.9\u00b0(0.36), 29.3\u00b0(0.09), 32.6\u00b0(1.0), 34.0\u00b0(0.65), 37.1\u00b0(0.14), 44.4\u00b0(0.25), 45.5\u00b0(0.28), 48.8\u00b0(0.37), 57.3\u00b0(0.17), 59.9\u00b0(0.35), 68.3\u00b0(0.15), 71.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172820", "output": "3.73 3.73 6.64\n73 73 90\nCa 0.361 0.361 0.278\nPr 0.640 0.640 0.719\nCo 0.988 0.988 0.025\nO 0.169 0.169 0.661\nO 0.833 0.833 0.334\nO 0.004 0.504 0.991\nO 0.504 0.004 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMn6Ga2Sn4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.12), 27.9\u00b0(0.15), 33.9\u00b0(0.77), 35.9\u00b0(0.19), 39.6\u00b0(1.0), 40.2\u00b0(0.4), 44.5\u00b0(0.71), 45.0\u00b0(0.1), 45.8\u00b0(0.08), 53.6\u00b0(0.31), 60.7\u00b0(0.15), 64.6\u00b0(0.21), 71.4\u00b0(0.26), 75.4\u00b0(0.12), 85.3\u00b0(0.28), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122142", "output": "5.28 5.28 8.97\n90 90 120\nZr 0.000 0.000 0.500\nMn 0.500 0.500 0.749\nMn 0.500 0.000 0.749\nMn 0.000 0.500 0.749\nMn 0.500 0.500 0.251\nMn 0.500 0.000 0.251\nMn 0.000 0.500 0.251\nGa 0.000 0.000 0.804\nGa 0.000 0.000 0.196\nSn 0.667 0.333 0.000\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.500\nSn 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3H2.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.27), 32.0\u00b0(1.0), 49.4\u00b0(0.22), 60.1\u00b0(0.17), 81.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76275", "output": "3.69 3.69 17.27\n90 90 120\nY 0.333 0.667 0.829\nY 0.000 0.000 0.329\nY 0.000 0.000 0.667\nY 0.333 0.667 0.504\nY 0.000 0.000 0.004\nY 0.333 0.667 0.167\nH 0.000 0.000 0.536\nH 0.000 0.000 0.798\nH 0.333 0.667 0.298\nH 0.333 0.667 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCl.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.34), 37.4\u00b0(1.0), 46.2\u00b0(0.09), 53.9\u00b0(0.16), 60.9\u00b0(0.13), 67.5\u00b0(0.29), 79.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78450", "output": "3.40 3.40 3.40\n90 90 90\nAg 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnRuPt.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.12), 29.1\u00b0(0.23), 41.6\u00b0(1.0), 51.5\u00b0(0.06), 60.3\u00b0(0.16), 75.9\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192568", "output": "4.34 4.34 4.34\n60 60 60\nRu 0.000 -0.000 0.000\nZn 0.750 0.750 0.750\nPt 0.500 0.500 0.500\nTi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCo2C2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.89), 28.0\u00b0(0.11), 35.2\u00b0(0.4), 37.7\u00b0(0.23), 42.1\u00b0(1.0), 52.7\u00b0(0.19), 54.8\u00b0(0.32), 57.9\u00b0(0.11), 66.8\u00b0(0.23), 67.8\u00b0(0.3), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188707", "output": "3.35 3.35 5.63\n107 107 89\nCa 0.000 0.000 0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nC 0.655 0.655 0.309\nC 0.345 0.345 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2CoO6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 37.0\u00b0(0.25), 38.6\u00b0(0.06), 45.0\u00b0(0.5), 49.1\u00b0(0.06), 59.5\u00b0(0.12), 65.1\u00b0(0.1), 66.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169605", "output": "2.86 6.39 5.68\n103 90 102\nLi 0.333 0.667 0.167\nMn 0.005 0.010 0.978\nMn 0.662 0.323 0.355\nCo 0.333 0.667 0.667\nO 0.819 0.639 0.434\nO 0.162 0.323 0.121\nO 0.847 0.695 0.899\nO 0.174 0.348 0.576\nO 0.505 0.010 0.212\nO 0.493 0.986 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAg.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.18), 30.9\u00b0(0.41), 37.3\u00b0(1.0), 41.3\u00b0(0.15), 52.5\u00b0(0.16), 55.0\u00b0(0.2), 59.2\u00b0(0.06), 68.3\u00b0(0.15), 71.0\u00b0(0.17), 72.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129554", "output": "3.34 3.34 4.37\n90 90 120\nSc 0.333 0.667 0.250\nAg 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2ZrCdH.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.07), 28.5\u00b0(0.06), 35.1\u00b0(1.0), 40.7\u00b0(0.38), 58.9\u00b0(0.29), 70.5\u00b0(0.27), 74.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190237", "output": "4.43 4.43 4.45\n90 90 90\nH 0.000 0.000 -0.000\nHf 0.000 0.500 0.000\nHf 0.500 0.000 -0.000\nZr 0.000 0.000 0.500\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoTe4.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.12), 27.3\u00b0(0.08), 28.2\u00b0(0.27), 30.9\u00b0(1.0), 39.8\u00b0(0.28), 48.0\u00b0(0.14), 48.9\u00b0(0.27), 51.5\u00b0(0.21), 52.1\u00b0(0.08), 56.6\u00b0(0.07), 57.2\u00b0(0.07), 58.4\u00b0(0.21), 73.6\u00b0(0.06), 78.8\u00b0(0.11), 79.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179296", "output": "6.33 3.79 6.42\n90 90 90\nTi 0.000 0.000 0.000\nCo 0.000 0.500 0.500\nTe 0.736 0.500 0.820\nTe 0.264 0.500 0.180\nTe 0.761 0.000 0.352\nTe 0.239 0.000 0.648"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHBr.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.05), 22.5\u00b0(0.2), 25.8\u00b0(0.2), 32.5\u00b0(1.0), 33.0\u00b0(0.63), 40.3\u00b0(0.19), 47.3\u00b0(0.21), 52.0\u00b0(0.25), 53.0\u00b0(0.08), 54.7\u00b0(0.05), 57.6\u00b0(0.06), 58.6\u00b0(0.34), 69.2\u00b0(0.07), 72.9\u00b0(0.17), 78.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117756", "output": "3.84 3.84 7.92\n90 90 90\nCa 0.000 0.500 0.838\nCa 0.500 0.000 0.162\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nBr 0.500 0.000 0.670\nBr 0.000 0.500 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLaS3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.31), 23.9\u00b0(1.0), 25.1\u00b0(0.17), 25.7\u00b0(0.22), 29.4\u00b0(0.35), 30.6\u00b0(0.18), 31.1\u00b0(0.44), 35.8\u00b0(0.38), 38.3\u00b0(0.2), 40.8\u00b0(0.33), 42.7\u00b0(0.1), 44.3\u00b0(0.27), 44.7\u00b0(0.25), 47.3\u00b0(0.18), 48.8\u00b0(0.16), 51.4\u00b0(0.26), 52.9\u00b0(0.1), 62.2\u00b0(0.09), 64.9\u00b0(0.16), 68.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150843", "output": "7.21 7.21 8.85\n90 90 147\nYb 0.001 0.001 0.250\nYb -0.001 -0.001 0.750\nLa 0.748 0.252 0.000\nLa 0.252 0.748 0.500\nS 0.638 0.363 0.329\nS 0.362 0.637 0.829\nS 0.363 0.638 0.171\nS 0.637 0.362 0.671\nS 0.107 0.893 0.000\nS 0.893 0.107 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoLuAg2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.05), 35.7\u00b0(1.0), 51.3\u00b0(0.19), 64.0\u00b0(0.35), 75.5\u00b0(0.12), 86.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39207", "output": "5.04 5.04 5.04\n60 59 60\nHo 0.250 0.250 0.250\nLu 0.750 0.750 0.750\nAg 1.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3H3N2.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.12), 29.8\u00b0(1.0), 31.5\u00b0(0.81), 34.7\u00b0(0.1), 35.9\u00b0(0.16), 44.0\u00b0(0.1), 49.6\u00b0(0.12), 50.8\u00b0(0.47), 52.8\u00b0(0.06), 53.9\u00b0(0.13), 59.2\u00b0(0.07), 59.9\u00b0(0.18), 62.8\u00b0(0.09), 65.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158605", "output": "3.68 3.40 5.17\n90 90 90\nLi 0.456 -0.000 0.235\nLi 0.962 0.500 0.317\nLi 0.619 0.000 0.669\nH 0.313 0.500 0.628\nH 0.037 0.234 0.919\nH 0.037 0.766 0.919\nN 0.931 0.000 0.020\nN 0.483 0.500 0.468"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.23), 32.1\u00b0(0.25), 33.2\u00b0(1.0), 43.8\u00b0(0.16), 51.4\u00b0(0.18), 57.9\u00b0(0.2), 61.9\u00b0(0.22), 62.5\u00b0(0.16), 81.1\u00b0(0.08), 85.1\u00b0(0.15), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25337", "output": "3.56 3.56 5.58\n90 90 120\nTl 0.333 0.667 0.250\nTl 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6NbCr.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.46), 17.5\u00b0(0.1), 18.1\u00b0(0.29), 24.3\u00b0(0.22), 25.3\u00b0(0.1), 31.4\u00b0(0.07), 32.5\u00b0(0.12), 35.5\u00b0(0.37), 36.6\u00b0(0.5), 37.4\u00b0(0.79), 40.1\u00b0(1.0), 49.6\u00b0(0.14), 51.9\u00b0(0.27), 59.9\u00b0(0.16), 65.5\u00b0(0.08), 66.4\u00b0(0.12), 68.3\u00b0(0.17), 72.2\u00b0(0.18), 77.5\u00b0(0.08), 77.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92861", "output": "6.21 5.70 4.91\n90 90 117\nMg 0.649 0.324 0.250\nMg 0.649 0.824 0.250\nMg 0.331 0.164 0.750\nMg 0.331 0.667 0.750\nMg 0.856 0.178 0.750\nMg 0.880 0.690 0.750\nNb 0.147 0.324 0.250\nCr 0.158 0.829 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnF3.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.4), 21.1\u00b0(0.79), 26.2\u00b0(1.0), 33.3\u00b0(0.25), 36.0\u00b0(0.33), 40.7\u00b0(0.4), 42.0\u00b0(0.12), 43.3\u00b0(0.14), 52.8\u00b0(0.6), 53.8\u00b0(0.25), 55.9\u00b0(0.09), 58.1\u00b0(0.1), 60.8\u00b0(0.08), 64.8\u00b0(0.09), 66.5\u00b0(0.26), 69.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133671", "output": "4.82 4.82 8.76\n90 90 90\nMn 0.000 0.000 0.825\nMn 0.500 0.500 0.675\nMn 0.500 0.500 0.325\nMn 0.000 0.000 0.175\nF 0.821 0.821 0.000\nF 0.714 0.286 0.817\nF 0.286 0.714 0.817\nF 0.214 0.214 0.683\nF 0.786 0.786 0.683\nF 0.679 0.321 0.500\nF 0.321 0.679 0.500\nF 0.214 0.214 0.317\nF 0.786 0.786 0.317\nF 0.714 0.286 0.183\nF 0.286 0.714 0.183\nF 0.179 0.179 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnO3.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 43.4\u00b0(0.28), 53.8\u00b0(0.42), 63.0\u00b0(0.19), 71.5\u00b0(0.18), 79.6\u00b0(0.06), 87.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86325", "output": "4.17 4.17 4.17\n90 90 90\nBa 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBi3O6.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.11), 23.4\u00b0(0.3), 25.6\u00b0(0.14), 27.9\u00b0(1.0), 29.3\u00b0(0.39), 31.1\u00b0(0.6), 40.2\u00b0(0.11), 41.7\u00b0(0.2), 44.1\u00b0(0.11), 45.6\u00b0(0.12), 47.4\u00b0(0.27), 49.1\u00b0(0.06), 51.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50913", "output": "6.99 6.99 6.99\n93 93 93\nY 0.000 0.000 0.000\nY 0.500 0.500 0.500\nBi 0.070 0.555 0.252\nBi 0.252 0.070 0.555\nBi 0.445 0.748 0.930\nBi 0.555 0.252 0.070\nBi 0.748 0.930 0.445\nBi 0.930 0.445 0.748\nO 0.811 0.600 0.473\nO 0.691 0.927 0.070\nO 0.600 0.473 0.811\nO 0.527 0.189 0.400\nO 0.473 0.811 0.600\nO 0.073 0.930 0.309\nO 0.309 0.073 0.930\nO 0.189 0.400 0.527\nO 0.927 0.070 0.691\nO 0.070 0.691 0.927\nO 0.400 0.527 0.189\nO 0.930 0.309 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScIn2Rh.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.5), 25.6\u00b0(0.32), 32.9\u00b0(1.0), 35.6\u00b0(0.51), 35.9\u00b0(0.43), 37.4\u00b0(0.7), 40.4\u00b0(0.88), 41.2\u00b0(0.69), 41.7\u00b0(0.52), 49.1\u00b0(0.37), 52.5\u00b0(0.18), 55.8\u00b0(0.14), 58.6\u00b0(0.14), 62.1\u00b0(0.18), 65.3\u00b0(0.28), 66.0\u00b0(0.35), 69.7\u00b0(0.17), 76.5\u00b0(0.21), 79.9\u00b0(0.11), 84.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156214", "output": "8.72 5.40 5.40\n40 90 90\nSc 0.000 0.429 0.429\nSc 0.500 0.571 0.571\nIn 0.204 0.138 0.138\nIn 0.796 0.138 0.138\nIn 0.296 0.862 0.862\nIn 0.704 0.862 0.862\nRh 0.500 0.261 0.261\nRh 0.000 0.739 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Tl.\nThe XRD pattern shows main peaks at: 35.7\u00b0(1.0), 36.1\u00b0(0.51), 50.7\u00b0(0.1), 52.0\u00b0(0.18), 63.8\u00b0(0.2), 64.6\u00b0(0.36), 75.5\u00b0(0.11), 76.6\u00b0(0.06), 85.4\u00b0(0.09), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78286", "output": "3.52 3.52 5.95\n107 107 90\nHf 0.168 0.168 0.335\nHf 0.832 0.832 0.665\nTl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeO.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 36.2\u00b0(0.8), 52.1\u00b0(0.56), 62.0\u00b0(0.44), 65.1\u00b0(0.18), 76.8\u00b0(0.08), 87.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16310", "output": "3.51 3.51 3.51\n60 60 60\nCe 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgVO3.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.22), 17.3\u00b0(0.88), 24.2\u00b0(0.08), 25.7\u00b0(1.0), 31.3\u00b0(0.06), 34.0\u00b0(0.14), 34.8\u00b0(0.14), 35.8\u00b0(0.51), 49.5\u00b0(0.42), 50.9\u00b0(0.22), 52.8\u00b0(0.15), 56.1\u00b0(0.08), 57.1\u00b0(0.08), 62.1\u00b0(0.1), 63.0\u00b0(0.09), 64.9\u00b0(0.13), 65.4\u00b0(0.14), 71.7\u00b0(0.05), 73.3\u00b0(0.08), 74.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109215", "output": "5.75 5.75 5.27\n90 90 126\nMg 0.174 0.826 0.000\nMg 0.826 0.174 0.000\nV 0.675 0.325 0.500\nV 0.325 0.675 0.500\nO 0.000 0.500 0.272\nO 0.500 0.000 0.728\nO 0.500 0.500 0.500\nO 0.500 0.000 0.272\nO 0.000 0.500 0.728\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCrSe4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.2), 29.7\u00b0(0.18), 33.0\u00b0(1.0), 33.3\u00b0(0.44), 42.2\u00b0(0.31), 51.6\u00b0(0.14), 52.6\u00b0(0.26), 54.8\u00b0(0.18), 55.4\u00b0(0.08), 60.7\u00b0(0.05), 61.8\u00b0(0.12), 62.9\u00b0(0.14), 64.2\u00b0(0.06), 79.1\u00b0(0.06), 84.6\u00b0(0.07), 85.7\u00b0(0.06), 87.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180562", "output": "6.01 3.54 5.99\n90 89 90\nTi -0.000 0.000 -0.000\nCr 1.000 0.500 0.500\nSe 0.250 0.000 0.340\nSe 0.743 0.500 0.171\nSe 0.257 0.500 0.829\nSe 0.750 0.000 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyYZn2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.07), 25.1\u00b0(0.09), 35.7\u00b0(1.0), 51.4\u00b0(0.18), 64.2\u00b0(0.36), 75.7\u00b0(0.11), 86.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37449", "output": "5.03 5.03 5.03\n60 60 60\nDy 0.250 0.250 0.250\nY 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiOs2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.47), 21.3\u00b0(0.32), 22.6\u00b0(0.36), 29.3\u00b0(0.05), 38.1\u00b0(0.32), 41.2\u00b0(0.69), 42.0\u00b0(1.0), 43.3\u00b0(0.31), 46.2\u00b0(0.54), 48.1\u00b0(0.17), 52.6\u00b0(0.31), 54.5\u00b0(0.14), 66.9\u00b0(0.18), 70.4\u00b0(0.22), 72.1\u00b0(0.17), 73.7\u00b0(0.24), 88.6\u00b0(0.11), 89.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112465", "output": "5.14 5.14 8.36\n90 90 120\nTi 0.333 0.667 0.430\nTi 0.667 0.333 0.570\nTi 0.667 0.333 0.930\nTi 0.333 0.667 0.070\nOs 0.000 0.000 0.500\nOs 0.000 0.000 0.000\nOs 0.826 0.174 0.250\nOs 0.826 0.653 0.250\nOs 0.347 0.174 0.250\nOs 0.174 0.826 0.750\nOs 0.174 0.347 0.750\nOs 0.653 0.826 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgFeO2.\nThe XRD pattern shows main peaks at: 11.6\u00b0(1.0), 22.7\u00b0(0.28), 23.3\u00b0(0.31), 34.5\u00b0(0.58), 35.2\u00b0(0.25), 35.9\u00b0(0.35), 36.3\u00b0(0.45), 36.7\u00b0(0.2), 39.3\u00b0(0.87), 41.0\u00b0(0.37), 43.8\u00b0(0.28), 44.5\u00b0(0.38), 45.4\u00b0(0.16), 45.7\u00b0(0.2), 47.8\u00b0(0.35), 50.9\u00b0(0.33), 58.3\u00b0(0.25), 63.5\u00b0(0.28), 64.7\u00b0(0.4), 65.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113129", "output": "2.85 8.00 7.81\n86 79 100\nMg 0.359 0.028 0.329\nMg 0.637 0.952 0.699\nMg 0.325 0.748 0.118\nMg 0.671 0.232 0.910\nFe 0.368 0.303 0.586\nFe 0.059 0.371 0.272\nFe 0.937 0.609 0.756\nFe 0.628 0.677 0.442\nO 0.143 0.823 0.556\nO 0.320 0.418 0.800\nO 0.676 0.562 0.228\nO 0.853 0.157 0.472\nO 0.158 0.095 0.800\nO 0.550 0.241 0.160\nO 0.838 0.885 0.228\nO 0.446 0.739 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2CdHg.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 47.2\u00b0(0.18), 58.7\u00b0(0.39), 68.9\u00b0(0.13), 78.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109298", "output": "5.45 5.45 5.45\n60 60 60\nPr 0.250 0.250 0.250\nPr 0.750 0.750 0.750\nCd 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAs.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.35), 37.9\u00b0(1.0), 49.5\u00b0(0.28), 51.4\u00b0(0.08), 59.6\u00b0(0.08), 64.0\u00b0(0.19), 74.1\u00b0(0.16), 84.9\u00b0(0.19), 88.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123372", "output": "3.69 3.69 3.55\n90 90 120\nZr 0.333 0.667 0.750\nAs 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBaAgTe3.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.26), 19.4\u00b0(0.05), 26.1\u00b0(0.25), 26.5\u00b0(0.29), 27.6\u00b0(0.82), 28.3\u00b0(0.11), 30.8\u00b0(1.0), 31.2\u00b0(0.63), 33.4\u00b0(0.07), 35.5\u00b0(0.17), 39.2\u00b0(0.61), 39.8\u00b0(0.35), 43.1\u00b0(0.2), 48.0\u00b0(0.29), 51.4\u00b0(0.22), 57.1\u00b0(0.21), 66.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168126", "output": "4.52 7.87 11.48\n90 90 106\nBa 0.756 0.512 0.250\nBa 0.244 0.488 0.750\nTb -0.000 -0.000 0.500\nTb -0.000 -0.000 0.000\nAg 0.468 0.936 0.250\nAg 0.532 0.064 0.750\nTe 0.360 0.720 0.450\nTe 0.640 0.280 0.550\nTe 0.360 0.720 0.050\nTe 0.640 0.280 0.950\nTe 0.081 0.161 0.250\nTe 0.919 0.839 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlIO.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 28.6\u00b0(0.27), 30.2\u00b0(0.45), 30.8\u00b0(0.18), 32.3\u00b0(0.06), 35.3\u00b0(0.17), 36.5\u00b0(0.06), 42.6\u00b0(0.14), 45.5\u00b0(0.21), 46.1\u00b0(0.13), 47.6\u00b0(0.11), 51.6\u00b0(0.13), 54.5\u00b0(0.14), 56.5\u00b0(0.12), 57.5\u00b0(0.08), 60.2\u00b0(0.08), 65.3\u00b0(0.06), 77.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143753", "output": "5.08 5.80 9.36\n90 90 90\nAl 0.991 0.097 0.080\nAl 0.491 0.903 0.920\nAl 0.991 0.597 0.920\nAl 0.491 0.403 0.080\nI 0.091 0.997 0.332\nI 0.591 0.003 0.668\nI 0.091 0.497 0.668\nI 0.591 0.503 0.332\nO 0.147 0.370 0.028\nO 0.647 0.630 0.972\nO 0.147 0.870 0.972\nO 0.647 0.130 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAlOs2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.32), 29.0\u00b0(0.16), 32.0\u00b0(0.06), 40.7\u00b0(0.52), 41.1\u00b0(1.0), 50.7\u00b0(0.14), 58.9\u00b0(0.18), 60.1\u00b0(0.08), 66.7\u00b0(0.07), 67.8\u00b0(0.06), 74.3\u00b0(0.36), 75.1\u00b0(0.17), 88.1\u00b0(0.06), 89.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192204", "output": "3.14 3.14 6.16\n90 90 90\nNb 0.500 0.500 0.000\nOs -0.000 -0.000 0.742\nOs 0.000 0.000 0.258\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuS2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.44), 19.3\u00b0(0.13), 24.3\u00b0(1.0), 26.5\u00b0(0.18), 27.3\u00b0(0.84), 33.3\u00b0(0.72), 34.9\u00b0(0.35), 37.0\u00b0(0.26), 38.9\u00b0(0.79), 41.8\u00b0(0.11), 43.7\u00b0(0.19), 45.6\u00b0(0.42), 49.6\u00b0(0.1), 51.1\u00b0(0.23), 52.4\u00b0(0.25), 60.6\u00b0(0.2), 61.7\u00b0(0.18), 65.3\u00b0(0.13), 79.8\u00b0(0.09), 89.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153292", "output": "3.98 6.29 13.48\n90 90 90\nY 0.750 0.250 0.866\nY 0.250 0.250 0.134\nY 0.750 0.750 0.366\nY 0.250 0.750 0.634\nCu 0.250 0.629 0.953\nCu 0.750 0.871 0.047\nCu 0.250 0.371 0.453\nCu 0.750 0.129 0.547\nS 0.250 0.489 0.795\nS 0.750 0.011 0.205\nS 0.250 0.511 0.295\nS 0.750 0.989 0.705\nS 0.250 0.006 0.960\nS 0.750 0.494 0.040\nS 0.250 0.994 0.460\nS 0.750 0.506 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AsCl6.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.24), 16.5\u00b0(0.49), 23.4\u00b0(0.56), 28.8\u00b0(0.39), 33.3\u00b0(1.0), 47.9\u00b0(0.63), 59.6\u00b0(0.2), 70.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102361", "output": "7.60 7.60 7.60\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nCl 0.768 0.232 0.232\nCl 0.232 0.232 0.768\nCl 0.232 0.768 0.768\nCl 0.232 0.768 0.232\nCl 0.768 0.232 0.768\nCl 0.768 0.768 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2Re.\nThe XRD pattern shows main peaks at: 15.7\u00b0(1.0), 29.4\u00b0(0.67), 31.8\u00b0(0.31), 33.6\u00b0(0.56), 42.1\u00b0(0.34), 43.9\u00b0(0.59), 45.2\u00b0(0.29), 48.5\u00b0(0.05), 53.7\u00b0(0.28), 57.8\u00b0(0.16), 61.1\u00b0(0.12), 63.5\u00b0(0.11), 66.2\u00b0(0.08), 69.2\u00b0(0.11), 70.5\u00b0(0.12), 71.5\u00b0(0.14), 74.3\u00b0(0.12), 78.2\u00b0(0.22), 81.8\u00b0(0.09), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71310", "output": "3.03 3.03 5.63\n90 90 90\nMg 0.500 0.500 0.000\nBe 0.000 0.000 0.690\nBe 0.000 0.000 0.310\nRe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Xe.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.3), 19.0\u00b0(0.26), 23.3\u00b0(1.0), 26.9\u00b0(0.47), 30.2\u00b0(0.18), 33.2\u00b0(0.13), 38.5\u00b0(0.37), 40.9\u00b0(0.1), 43.2\u00b0(0.07), 45.5\u00b0(0.42), 47.6\u00b0(0.13), 51.7\u00b0(0.08), 55.6\u00b0(0.05), 57.4\u00b0(0.06), 61.0\u00b0(0.17), 62.8\u00b0(0.16), 69.6\u00b0(0.12), 74.5\u00b0(0.13), 87.1\u00b0(0.12), 88.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125903", "output": "6.62 6.62 6.62\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nXe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoAsIr2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.18), 40.8\u00b0(1.0), 48.2\u00b0(0.1), 59.0\u00b0(0.19), 74.2\u00b0(0.38), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75487", "output": "4.43 4.43 4.43\n60 60 60\nMo 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nIr 0.000 0.000 0.000\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLa3Mn4O12.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.22), 32.4\u00b0(1.0), 32.7\u00b0(1.0), 40.0\u00b0(0.26), 40.6\u00b0(0.09), 46.7\u00b0(0.65), 58.0\u00b0(0.4), 58.6\u00b0(0.18), 67.8\u00b0(0.18), 68.6\u00b0(0.18), 77.3\u00b0(0.1), 77.9\u00b0(0.11), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112635", "output": "5.47 7.78 5.53\n90 89 90\nSr 0.500 0.250 0.003\nLa 0.000 0.750 0.497\nLa 0.500 0.750 -0.000\nLa 0.000 0.250 0.500\nMn 0.000 0.499 0.000\nMn 0.500 0.001 0.500\nMn -0.000 0.001 0.000\nMn 0.500 0.499 0.500\nO 0.500 0.750 0.448\nO -0.000 0.250 0.946\nO 0.220 0.021 0.280\nO 0.728 0.532 0.772\nO 0.500 0.250 0.543\nO 0.730 0.018 0.230\nO 0.775 0.972 0.725\nO 0.270 0.482 0.230\nO 0.780 0.479 0.280\nO 0.225 0.528 0.725\nO 0.000 0.750 0.050\nO 0.272 0.968 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCoO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.11), 33.1\u00b0(1.0), 40.8\u00b0(0.16), 47.5\u00b0(0.32), 53.5\u00b0(0.06), 59.1\u00b0(0.38), 69.4\u00b0(0.17), 79.1\u00b0(0.16), 83.8\u00b0(0.05), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93222", "output": "3.83 3.83 3.83\n90 90 90\nLa 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNiF.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.7), 32.3\u00b0(0.77), 40.9\u00b0(0.34), 43.1\u00b0(1.0), 50.2\u00b0(0.1), 54.9\u00b0(0.88), 61.0\u00b0(0.1), 67.6\u00b0(0.07), 79.0\u00b0(0.12), 83.6\u00b0(0.23), 88.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136571", "output": "4.20 4.20 2.77\n90 90 120\nMg 0.333 0.667 0.000\nNi 0.667 0.333 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ZrUO6.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.11), 29.2\u00b0(1.0), 41.7\u00b0(0.31), 51.7\u00b0(0.45), 60.5\u00b0(0.18), 68.5\u00b0(0.2), 76.1\u00b0(0.06), 83.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110904", "output": "6.12 6.12 6.12\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nZr 0.000 0.000 0.000\nU 0.500 0.500 0.500\nO 0.756 0.244 0.244\nO 0.244 0.756 0.756\nO 0.244 0.756 0.244\nO 0.756 0.244 0.756\nO 0.244 0.244 0.756\nO 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Cd.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.09), 27.2\u00b0(1.0), 35.2\u00b0(0.06), 42.3\u00b0(0.74), 42.7\u00b0(0.3), 46.3\u00b0(0.14), 50.7\u00b0(0.2), 58.5\u00b0(0.22), 64.8\u00b0(0.08), 68.4\u00b0(0.14), 71.0\u00b0(0.13), 74.5\u00b0(0.06), 83.0\u00b0(0.09), 86.6\u00b0(0.07), 89.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70068", "output": "4.68 4.68 4.68\n134 134 66\nMn 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeMo3S4.\nThe XRD pattern shows main peaks at: 13.8\u00b0(1.0), 18.5\u00b0(0.12), 19.1\u00b0(0.12), 19.8\u00b0(0.09), 26.0\u00b0(0.22), 29.8\u00b0(0.1), 30.5\u00b0(0.12), 32.5\u00b0(0.18), 33.6\u00b0(0.22), 34.7\u00b0(0.11), 36.7\u00b0(0.13), 39.1\u00b0(0.14), 40.1\u00b0(0.12), 41.7\u00b0(0.26), 43.9\u00b0(0.15), 44.9\u00b0(0.42), 45.9\u00b0(0.15), 47.3\u00b0(0.23), 50.0\u00b0(0.19), 50.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96907", "output": "6.48 6.50 6.52\n97 91 95\nFe 0.994 0.148 0.908\nFe 0.006 0.852 0.092\nMo 0.778 0.590 0.450\nMo 0.222 0.410 0.550\nMo 0.457 0.781 0.599\nMo 0.543 0.219 0.401\nMo 0.584 0.463 0.776\nMo 0.416 0.537 0.224\nS 0.737 0.359 0.118\nS 0.263 0.641 0.882\nS 0.796 0.814 0.787\nS 0.204 0.186 0.213\nS 0.641 0.860 0.268\nS 0.359 0.140 0.732\nS 0.142 0.726 0.388\nS 0.858 0.274 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgIO.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.1), 26.3\u00b0(0.3), 27.1\u00b0(1.0), 30.2\u00b0(0.06), 38.1\u00b0(0.45), 38.6\u00b0(0.38), 39.9\u00b0(0.11), 47.3\u00b0(0.23), 48.9\u00b0(0.22), 55.8\u00b0(0.13), 56.7\u00b0(0.13), 62.7\u00b0(0.1), 63.1\u00b0(0.18), 69.6\u00b0(0.14), 70.8\u00b0(0.07), 75.9\u00b0(0.08), 77.3\u00b0(0.11), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136128", "output": "3.30 3.30 6.78\n90 90 90\nAg 0.000 0.000 0.300\nI 0.000 0.000 0.711\nO 0.000 0.000 -0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se2S2.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.98), 6.9\u00b0(0.13), 11.5\u00b0(0.23), 30.3\u00b0(0.08), 53.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28862", "output": "3.40 3.40 38.53\n90 90 120\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.045\nTe 0.667 0.333 0.143\nTe 0.333 0.667 0.609\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.239\nS 0.667 0.333 0.431\nS 0.667 0.333 0.509"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAu.\nThe XRD pattern shows main peaks at: 32.3\u00b0(1.0), 33.2\u00b0(0.34), 34.9\u00b0(0.1), 38.7\u00b0(0.23), 39.3\u00b0(0.34), 40.2\u00b0(0.79), 49.7\u00b0(0.18), 52.3\u00b0(0.19), 61.0\u00b0(0.11), 64.7\u00b0(0.1), 65.1\u00b0(0.16), 65.6\u00b0(0.1), 66.8\u00b0(0.12), 69.1\u00b0(0.07), 71.8\u00b0(0.15), 73.0\u00b0(0.08), 75.0\u00b0(0.13), 79.2\u00b0(0.12), 82.0\u00b0(0.07), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36645", "output": "3.67 4.59 5.70\n90 71 90\nTm 0.139 0.750 0.723\nTm 0.861 0.250 0.277\nAu 0.409 0.750 0.183\nAu 0.591 0.250 0.817"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAl3.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.19), 24.8\u00b0(0.95), 27.1\u00b0(0.5), 31.4\u00b0(0.25), 37.1\u00b0(1.0), 39.1\u00b0(0.22), 41.9\u00b0(0.17), 46.5\u00b0(0.25), 48.2\u00b0(0.22), 50.9\u00b0(0.12), 55.8\u00b0(0.18), 58.6\u00b0(0.12), 62.0\u00b0(0.22), 63.4\u00b0(0.05), 68.9\u00b0(0.13), 69.5\u00b0(0.17), 70.2\u00b0(0.16), 75.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150013", "output": "6.59 6.59 4.61\n90 90 119\nPr 0.333 0.667 0.250\nPr 0.667 0.333 0.750\nAl 0.860 0.140 0.250\nAl 0.860 0.720 0.250\nAl 0.280 0.140 0.250\nAl 0.140 0.860 0.750\nAl 0.140 0.280 0.750\nAl 0.720 0.860 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3P.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 32.4\u00b0(0.89), 46.2\u00b0(0.32), 46.6\u00b0(0.32), 55.0\u00b0(0.36), 57.6\u00b0(0.17), 67.7\u00b0(0.09), 74.5\u00b0(0.13), 76.8\u00b0(0.15), 86.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132330", "output": "3.93 3.93 9.51\n90 90 120\nNd 0.000 0.000 0.500\nNd 0.333 0.667 0.180\nNd 0.667 0.333 0.820\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiPt.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.09), 23.0\u00b0(0.22), 29.8\u00b0(1.0), 32.7\u00b0(0.89), 40.3\u00b0(0.12), 42.6\u00b0(0.11), 44.8\u00b0(0.14), 48.9\u00b0(0.11), 50.9\u00b0(0.57), 54.7\u00b0(0.15), 56.5\u00b0(0.13), 60.1\u00b0(0.14), 63.5\u00b0(0.17), 68.5\u00b0(0.07), 71.7\u00b0(0.08), 73.3\u00b0(0.1), 76.4\u00b0(0.18), 78.0\u00b0(0.07), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152423", "output": "6.71 6.71 6.71\n90 90 90\nBa 0.867 0.867 0.133\nBa 0.633 0.133 0.633\nBa 0.133 0.367 0.367\nBa 0.367 0.633 0.867\nSi 0.155 0.155 0.845\nSi 0.345 0.845 0.345\nSi 0.845 0.655 0.655\nSi 0.655 0.345 0.155\nPt 0.593 0.593 0.407\nPt 0.907 0.407 0.907\nPt 0.407 0.093 0.093\nPt 0.093 0.907 0.593"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaV2Os.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.06), 26.5\u00b0(0.39), 28.9\u00b0(0.15), 37.9\u00b0(0.59), 39.7\u00b0(1.0), 48.4\u00b0(0.16), 54.6\u00b0(0.19), 60.0\u00b0(0.07), 61.7\u00b0(0.08), 63.0\u00b0(0.08), 66.7\u00b0(0.07), 69.6\u00b0(0.39), 73.2\u00b0(0.15), 80.9\u00b0(0.06), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65511", "output": "4.75 4.75 3.09\n90 90 90\nBa 0.500 0.500 0.500\nV 0.500 0.000 0.000\nV 0.000 0.500 0.000\nOs 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TlAuI6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(1.0), 21.1\u00b0(0.05), 25.9\u00b0(0.24), 30.0\u00b0(0.95), 33.6\u00b0(0.62), 42.9\u00b0(0.73), 53.2\u00b0(0.25), 62.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108852", "output": "8.43 8.43 8.43\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nI 0.741 0.259 0.259\nI 0.259 0.259 0.741\nI 0.259 0.741 0.741\nI 0.259 0.741 0.259\nI 0.741 0.259 0.741\nI 0.741 0.741 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcEr3.\nThe XRD pattern shows main peaks at: 30.4\u00b0(1.0), 35.3\u00b0(0.5), 50.7\u00b0(0.35), 60.3\u00b0(0.44), 63.3\u00b0(0.13), 74.6\u00b0(0.06), 82.6\u00b0(0.17), 85.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37964", "output": "5.09 5.09 5.09\n90 90 90\nAc 0.000 0.000 0.000\nEr 0.000 0.500 0.500\nEr 0.500 0.000 0.500\nEr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4FeGe.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.39), 26.0\u00b0(0.11), 30.5\u00b0(1.0), 31.9\u00b0(0.66), 37.0\u00b0(0.17), 40.5\u00b0(0.11), 45.8\u00b0(0.05), 48.8\u00b0(0.35), 53.4\u00b0(0.38), 56.1\u00b0(0.08), 62.8\u00b0(0.14), 63.6\u00b0(0.29), 75.2\u00b0(0.25), 78.9\u00b0(0.06), 86.9\u00b0(0.07), 87.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66316", "output": "6.86 6.86 6.86\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nFe 0.250 0.250 0.250\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeIn2Sb.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.23), 21.2\u00b0(0.07), 26.4\u00b0(0.09), 28.3\u00b0(0.17), 34.1\u00b0(1.0), 37.7\u00b0(0.36), 42.3\u00b0(0.06), 43.1\u00b0(0.14), 47.8\u00b0(0.08), 54.3\u00b0(0.13), 58.5\u00b0(0.2), 65.7\u00b0(0.3), 71.7\u00b0(0.11), 73.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74922", "output": "4.78 4.78 4.20\n90 90 90\nBe 0.000 0.000 0.500\nIn 0.500 0.000 0.000\nIn 0.000 0.500 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PtO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.44), 21.5\u00b0(1.0), 29.7\u00b0(0.26), 34.4\u00b0(0.68), 37.9\u00b0(0.06), 39.4\u00b0(0.38), 40.3\u00b0(0.39), 43.8\u00b0(0.11), 50.0\u00b0(0.13), 52.1\u00b0(0.25), 56.5\u00b0(0.05), 57.5\u00b0(0.26), 58.3\u00b0(0.08), 61.4\u00b0(0.05), 72.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3501", "output": "3.17 4.59 5.50\n114 106 90\nNa 0.675 0.675 0.351\nNa 0.325 0.325 0.649\nPt 0.000 0.000 0.000\nO 0.360 0.860 0.720\nO 0.640 0.140 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe4Ru.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 28.0\u00b0(0.16), 40.0\u00b0(0.77), 47.3\u00b0(0.66), 57.9\u00b0(0.09), 63.7\u00b0(0.16), 72.7\u00b0(0.25), 77.9\u00b0(0.16), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194461", "output": "4.50 4.50 4.50\n60 60 59\nBe 0.131 0.623 0.623\nBe 0.623 0.623 0.623\nBe 0.623 0.131 0.623\nBe 0.623 0.623 0.131\nRu 0.250 0.250 0.250\nSc -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3N2O3.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.43), 25.3\u00b0(1.0), 26.8\u00b0(0.08), 31.0\u00b0(0.08), 32.3\u00b0(0.66), 36.2\u00b0(0.21), 37.1\u00b0(0.2), 40.6\u00b0(0.22), 45.6\u00b0(0.18), 48.3\u00b0(0.3), 49.0\u00b0(0.1), 51.8\u00b0(0.15), 55.5\u00b0(0.16), 56.4\u00b0(0.05), 59.3\u00b0(0.28), 64.9\u00b0(0.09), 68.6\u00b0(0.09), 73.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50017", "output": "3.77 5.30 10.03\n90 90 69\nTi 0.133 0.733 0.941\nTi 0.135 0.730 0.551\nTi 0.195 0.609 0.246\nTi 0.805 0.391 0.746\nTi 0.865 0.270 0.051\nTi 0.867 0.267 0.441\nN 0.047 0.907 0.382\nN 0.697 0.607 0.576\nN 0.303 0.393 0.076\nN 0.953 0.093 0.882\nO 0.045 0.910 0.120\nO 0.685 0.629 0.923\nO 0.754 0.491 0.261\nO 0.246 0.509 0.761\nO 0.315 0.371 0.423\nO 0.955 0.090 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTlF.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.62), 22.3\u00b0(0.54), 29.0\u00b0(1.0), 31.1\u00b0(0.24), 33.8\u00b0(0.23), 36.9\u00b0(0.61), 41.4\u00b0(0.39), 43.0\u00b0(0.1), 45.1\u00b0(0.42), 47.6\u00b0(0.28), 54.5\u00b0(0.24), 60.0\u00b0(0.13), 64.9\u00b0(0.12), 66.0\u00b0(0.17), 68.0\u00b0(0.18), 70.7\u00b0(0.11), 72.6\u00b0(0.17), 73.7\u00b0(0.13), 78.1\u00b0(0.16), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116087", "output": "3.08 3.08 7.96\n90 90 90\nZr 0.000 0.000 0.744\nTl 0.000 0.000 0.343\nF 0.000 0.000 -0.013"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CoHg.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.11), 18.1\u00b0(0.07), 25.8\u00b0(0.23), 30.3\u00b0(1.0), 31.7\u00b0(0.42), 45.4\u00b0(0.1), 48.4\u00b0(0.33), 53.0\u00b0(0.28), 62.2\u00b0(0.12), 63.0\u00b0(0.16), 72.3\u00b0(0.05), 74.5\u00b0(0.23), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63951", "output": "6.92 6.92 6.92\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nCo 0.250 0.250 0.250\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaSe2.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.23), 21.2\u00b0(0.33), 27.5\u00b0(0.12), 29.5\u00b0(0.56), 32.0\u00b0(0.16), 35.0\u00b0(1.0), 39.3\u00b0(0.58), 42.7\u00b0(0.21), 45.1\u00b0(0.16), 51.5\u00b0(0.16), 51.9\u00b0(0.18), 54.7\u00b0(0.07), 56.8\u00b0(0.18), 65.3\u00b0(0.11), 66.7\u00b0(0.08), 68.4\u00b0(0.26), 69.4\u00b0(0.14), 73.6\u00b0(0.08), 80.5\u00b0(0.1), 82.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68035", "output": "3.24 3.24 8.39\n90 90 90\nBe 0.000 0.000 0.287\nGa 0.500 0.500 0.810\nSe 0.000 0.000 0.022\nSe 0.500 0.500 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MnMo.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.26), 25.8\u00b0(0.12), 30.4\u00b0(1.0), 31.8\u00b0(0.59), 36.9\u00b0(0.14), 40.3\u00b0(0.08), 45.6\u00b0(0.05), 48.5\u00b0(0.35), 53.1\u00b0(0.32), 55.8\u00b0(0.06), 62.5\u00b0(0.11), 63.3\u00b0(0.22), 74.8\u00b0(0.22), 78.5\u00b0(0.05), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63997", "output": "6.90 6.90 6.90\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nMn 0.250 0.250 0.250\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmGa2Ru2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.07), 30.4\u00b0(0.05), 34.1\u00b0(0.5), 35.2\u00b0(1.0), 43.5\u00b0(0.48), 47.3\u00b0(0.09), 49.9\u00b0(0.2), 56.4\u00b0(0.24), 57.2\u00b0(0.09), 63.2\u00b0(0.19), 68.3\u00b0(0.16), 74.4\u00b0(0.24), 89.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155501", "output": "5.87 5.87 5.87\n138 138 60\nTm 0.000 0.000 0.000\nGa 0.380 0.380 0.000\nGa 0.620 0.620 -0.000\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeInCu4.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.3), 25.8\u00b0(0.23), 36.8\u00b0(0.22), 43.5\u00b0(1.0), 45.5\u00b0(0.46), 53.1\u00b0(0.05), 58.3\u00b0(0.06), 59.9\u00b0(0.08), 66.3\u00b0(0.07), 70.9\u00b0(0.28), 78.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65186", "output": "4.88 4.88 4.88\n60 60 60\nBe 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nCu 0.123 0.626 0.626\nCu 0.626 0.626 0.626\nCu 0.626 0.123 0.626\nCu 0.626 0.626 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CF.\nThe XRD pattern shows main peaks at: 28.7\u00b0(1.0), 33.3\u00b0(0.77), 47.8\u00b0(0.5), 56.7\u00b0(0.42), 59.4\u00b0(0.17), 69.8\u00b0(0.08), 79.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190992", "output": "3.81 3.81 6.59\n73 73 59\nLa 0.744 0.744 0.769\nLa 0.256 0.256 0.231\nC -0.000 -0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgN.\nThe XRD pattern shows main peaks at: 31.6\u00b0(1.0), 36.6\u00b0(0.38), 52.8\u00b0(0.38), 62.8\u00b0(0.39), 65.9\u00b0(0.08), 77.9\u00b0(0.06), 86.4\u00b0(0.15), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36397", "output": "3.47 3.47 3.47\n60 60 60\nAg 0.000 0.000 0.000\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSbO.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.19), 23.3\u00b0(0.59), 27.6\u00b0(1.0), 30.0\u00b0(0.1), 36.4\u00b0(0.77), 39.4\u00b0(0.4), 45.3\u00b0(0.09), 46.3\u00b0(0.38), 47.6\u00b0(0.1), 53.9\u00b0(0.06), 55.9\u00b0(0.24), 56.9\u00b0(0.12), 62.4\u00b0(0.15), 63.5\u00b0(0.15), 64.4\u00b0(0.18), 69.5\u00b0(0.24), 77.3\u00b0(0.09), 83.9\u00b0(0.15), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136039", "output": "3.23 3.23 7.64\n90 90 90\nBi 0.000 0.000 0.419\nSb 0.000 0.000 -0.047\nO 0.000 0.000 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmZn2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.2), 33.8\u00b0(0.1), 35.1\u00b0(1.0), 40.9\u00b0(0.29), 41.3\u00b0(0.43), 53.0\u00b0(0.07), 55.0\u00b0(0.19), 69.3\u00b0(0.12), 70.7\u00b0(0.1), 74.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176828", "output": "4.41 5.58 5.58\n76 66 66\nTm 0.524 0.726 0.226\nTm 0.476 0.274 0.774\nZn 0.166 0.299 0.369\nZn 0.834 0.701 0.631\nZn 0.834 0.131 0.201\nZn 0.166 0.869 0.799"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2Hg.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 26.5\u00b0(0.32), 37.8\u00b0(0.75), 44.6\u00b0(0.56), 46.7\u00b0(0.1), 54.5\u00b0(0.13), 59.9\u00b0(0.21), 61.6\u00b0(0.14), 68.2\u00b0(0.28), 73.0\u00b0(0.18), 80.7\u00b0(0.09), 85.2\u00b0(0.18), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41025", "output": "4.76 4.76 4.76\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCoTc2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.09), 39.5\u00b0(1.0), 57.1\u00b0(0.17), 71.7\u00b0(0.32), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51327", "output": "4.56 4.56 4.56\n60 60 60\nLa 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nTc 0.250 0.250 0.250\nTc 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2CoPtO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.1), 20.6\u00b0(0.09), 25.7\u00b0(0.16), 30.7\u00b0(0.17), 33.0\u00b0(1.0), 34.1\u00b0(0.22), 39.5\u00b0(0.07), 42.7\u00b0(0.06), 46.5\u00b0(0.13), 48.1\u00b0(0.2), 51.7\u00b0(0.11), 56.1\u00b0(0.06), 58.2\u00b0(0.07), 60.3\u00b0(0.23), 63.0\u00b0(0.06), 69.2\u00b0(0.07), 80.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142326", "output": "5.82 5.26 9.22\n55 90 90\nDy 0.082 0.723 0.750\nDy 0.918 0.277 0.250\nDy 0.582 0.277 0.750\nDy 0.418 0.723 0.250\nCo 0.500 0.500 -0.000\nCo 0.000 0.500 0.500\nPt 0.500 -0.000 0.500\nPt 0.000 0.000 0.000\nO 0.690 0.382 0.440\nO 0.310 0.618 0.560\nO 0.690 0.761 0.058\nO 0.310 0.239 0.942\nO 0.190 0.239 0.442\nO 0.549 0.128 0.246\nO 0.049 0.872 0.254\nO 0.951 0.128 0.746\nO 0.810 0.382 0.940\nO 0.451 0.872 0.754\nO 0.810 0.761 0.558\nO 0.190 0.618 0.060"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiSO4.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.17), 22.6\u00b0(1.0), 28.8\u00b0(0.83), 34.9\u00b0(0.5), 35.4\u00b0(0.29), 37.0\u00b0(0.05), 40.8\u00b0(0.36), 41.6\u00b0(0.29), 45.7\u00b0(0.06), 55.3\u00b0(0.08), 55.9\u00b0(0.05), 62.3\u00b0(0.08), 63.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58324", "output": "5.08 5.14 8.68\n89 89 60\nK 0.961 0.009 0.494\nK 0.970 0.991 0.994\nLi 0.633 0.664 0.309\nLi 0.297 0.336 0.809\nS 0.298 0.334 0.198\nS 0.632 0.666 0.698\nO 0.013 0.337 0.240\nO 0.350 0.663 0.740\nO 0.563 0.055 0.254\nO 0.618 0.945 0.754\nO 0.664 0.655 0.527\nO 0.319 0.345 0.027\nO 0.898 0.401 0.764\nO 0.299 0.599 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.78), 25.8\u00b0(1.0), 27.7\u00b0(0.47), 34.4\u00b0(0.95), 34.9\u00b0(0.5), 37.3\u00b0(0.58), 37.7\u00b0(0.32), 38.2\u00b0(0.31), 41.4\u00b0(0.12), 42.5\u00b0(0.12), 43.6\u00b0(0.3), 46.2\u00b0(0.35), 47.7\u00b0(0.22), 52.9\u00b0(0.08), 70.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171209", "output": "6.92 4.36 9.54\n90 89 89\nRb 0.740 0.819 0.377\nRb 0.760 0.181 0.877\nRb 0.240 0.680 0.623\nRb 0.260 0.319 0.123\nF 0.008 0.805 0.047\nF 0.492 0.195 0.547\nF 0.508 0.695 0.953\nF -0.008 0.305 0.453\nF 0.332 0.795 0.316\nF 0.168 0.205 0.816\nF 0.832 0.705 0.684\nF 0.668 0.295 0.184\nF 0.842 0.552 0.117\nF 0.658 0.448 0.617\nF 0.342 0.948 0.883\nF 0.158 0.052 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeRhCl2.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.13), 22.8\u00b0(0.37), 28.5\u00b0(1.0), 34.4\u00b0(0.25), 34.9\u00b0(0.43), 37.2\u00b0(0.62), 44.1\u00b0(0.28), 51.6\u00b0(0.31), 53.7\u00b0(0.2), 54.1\u00b0(0.21), 59.0\u00b0(0.14), 61.9\u00b0(0.23), 65.3\u00b0(0.14), 72.0\u00b0(0.08), 79.7\u00b0(0.13), 83.9\u00b0(0.1), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138669", "output": "3.42 3.42 7.82\n90 90 90\nTe 0.500 0.500 0.623\nRh 0.000 0.000 0.016\nCl 0.000 0.000 0.317\nCl 0.500 0.500 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NaTa.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.23), 30.0\u00b0(1.0), 35.3\u00b0(0.14), 42.9\u00b0(0.19), 47.0\u00b0(0.06), 53.2\u00b0(0.39), 62.3\u00b0(0.13), 70.7\u00b0(0.17), 86.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64852", "output": "5.96 5.96 5.96\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nNa 0.000 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd4Te7.\nThe XRD pattern shows main peaks at: 5.0\u00b0(0.15), 10.1\u00b0(0.15), 20.0\u00b0(0.06), 21.8\u00b0(0.27), 27.4\u00b0(0.15), 28.1\u00b0(0.1), 29.3\u00b0(0.9), 34.3\u00b0(1.0), 39.2\u00b0(0.64), 45.3\u00b0(0.08), 56.6\u00b0(0.21), 65.0\u00b0(0.18), 67.9\u00b0(0.28), 84.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148258", "output": "4.60 4.60 17.56\n90 90 90\nNd 0.000 0.000 0.364\nNd 0.000 0.000 0.868\nNd 0.500 0.500 0.130\nNd 0.500 0.500 0.635\nTe 0.500 0.000 0.008\nTe 0.500 0.000 0.496\nTe 0.000 0.500 0.008\nTe 0.000 0.500 0.496\nTe 0.000 0.000 0.683\nTe 0.500 0.500 0.306\nTe 0.500 0.500 0.821"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YH3.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.49), 30.0\u00b0(1.0), 34.6\u00b0(0.74), 49.0\u00b0(0.23), 50.1\u00b0(0.12), 50.5\u00b0(0.21), 58.0\u00b0(0.16), 59.3\u00b0(0.22), 60.2\u00b0(0.1), 62.4\u00b0(0.11), 62.9\u00b0(0.06), 73.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125455", "output": "3.71 3.64 3.61\n59 61 90\nY 0.438 0.396 -0.793\nH 0.631 0.126 0.747\nH 0.130 0.627 0.746\nH -0.198 -0.150 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnCu2S4.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 33.2\u00b0(0.05), 47.6\u00b0(0.2), 48.1\u00b0(0.4), 56.6\u00b0(0.25), 57.5\u00b0(0.12), 69.6\u00b0(0.06), 77.8\u00b0(0.09), 89.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155461", "output": "5.40 5.40 6.53\n114 114 90\nTi 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nS 0.372 0.372 0.255\nS 0.883 0.883 0.255\nS 0.628 0.117 0.745\nS 0.117 0.628 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAg.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.36), 29.2\u00b0(1.0), 37.2\u00b0(0.33), 40.2\u00b0(0.09), 43.3\u00b0(0.05), 45.9\u00b0(0.1), 48.0\u00b0(0.24), 56.0\u00b0(0.18), 62.3\u00b0(0.2), 66.4\u00b0(0.09), 67.1\u00b0(0.06), 78.7\u00b0(0.05), 81.2\u00b0(0.06), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126800", "output": "4.83 4.83 4.48\n90 90 120\nRb 0.667 0.333 0.750\nAg 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4TaFeO8.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.26), 16.2\u00b0(0.07), 17.6\u00b0(0.11), 21.4\u00b0(0.08), 31.3\u00b0(1.0), 32.7\u00b0(0.57), 42.6\u00b0(0.26), 46.9\u00b0(0.33), 54.7\u00b0(0.2), 57.4\u00b0(0.33), 65.2\u00b0(0.18), 68.3\u00b0(0.07), 77.2\u00b0(0.08), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143788", "output": "6.93 6.93 5.48\n90 90 133\nSr 0.648 0.352 0.000\nSr 0.145 0.855 0.500\nSr 0.855 0.145 0.500\nSr 0.352 0.648 0.000\nTa 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nO 0.754 0.754 0.754\nO 0.246 0.246 0.246\nO 0.246 0.246 0.754\nO 0.754 0.754 0.246\nO 0.842 0.158 0.000\nO 0.339 0.661 0.500\nO 0.661 0.339 0.500\nO 0.158 0.842 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CoMoO6.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 38.9\u00b0(0.1), 45.2\u00b0(0.34), 56.2\u00b0(0.37), 65.8\u00b0(0.19), 74.8\u00b0(0.17), 83.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11728", "output": "5.67 5.67 5.67\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nCo 0.000 0.000 0.000\nMo 0.500 0.500 0.500\nO 0.256 0.744 0.744\nO 0.256 0.744 0.256\nO 0.744 0.256 0.744\nO 0.256 0.256 0.744\nO 0.744 0.256 0.256\nO 0.744 0.744 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFeH5S2O10.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.37), 15.7\u00b0(0.18), 17.0\u00b0(1.0), 23.6\u00b0(0.17), 24.4\u00b0(0.4), 25.2\u00b0(0.28), 26.2\u00b0(0.35), 27.6\u00b0(0.91), 30.9\u00b0(0.33), 32.9\u00b0(0.31), 33.3\u00b0(0.45), 34.4\u00b0(0.13), 35.0\u00b0(0.2), 36.4\u00b0(0.22), 40.1\u00b0(0.13), 40.6\u00b0(0.35), 44.0\u00b0(0.14), 47.0\u00b0(0.14), 48.4\u00b0(0.16), 60.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169033", "output": "4.52 5.85 8.15\n102 99 96\nK 0.022 0.006 0.496\nFe 0.004 0.006 0.005\nH 0.908 0.339 0.826\nH 0.079 0.662 0.176\nH 0.598 0.268 0.884\nH 0.405 0.732 0.136\nH 0.496 0.532 0.513\nS 0.378 0.680 0.759\nS 0.618 0.323 0.246\nO 0.776 0.207 0.848\nO 0.215 0.791 0.153\nO 0.488 0.703 0.591\nO 0.504 0.304 0.406\nO 0.646 0.709 0.899\nO 0.359 0.292 0.097\nO 0.196 0.445 0.725\nO 0.799 0.559 0.275\nO 0.202 0.877 0.792\nO 0.801 0.128 0.209"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPu7.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.14), 21.8\u00b0(0.06), 29.5\u00b0(1.0), 38.4\u00b0(0.09), 39.8\u00b0(0.48), 48.9\u00b0(0.06), 50.3\u00b0(0.46), 53.2\u00b0(0.35), 57.6\u00b0(0.12), 66.0\u00b0(0.08), 72.5\u00b0(0.06), 79.9\u00b0(0.07), 82.2\u00b0(0.15), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129971", "output": "4.08 6.40 6.41\n90 90 90\nLa 0.000 0.000 0.500\nPu 0.696 0.278 0.222\nPu 0.000 0.500 0.000\nPu 0.696 0.722 0.778\nPu 0.500 0.000 0.000\nPu 0.304 0.278 0.778\nPu 0.500 0.500 0.500\nPu 0.304 0.722 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VGeO.\nThe XRD pattern shows main peaks at: 32.1\u00b0(0.15), 35.9\u00b0(0.29), 36.9\u00b0(1.0), 48.9\u00b0(0.1), 57.2\u00b0(0.2), 65.2\u00b0(0.17), 69.4\u00b0(0.22), 70.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180047", "output": "3.22 3.22 5.00\n90 90 120\nV 0.667 0.333 0.500\nGe 0.000 -0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBePd2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.22), 25.6\u00b0(0.3), 33.0\u00b0(0.15), 39.8\u00b0(1.0), 40.4\u00b0(0.09), 44.0\u00b0(0.19), 47.4\u00b0(0.28), 52.6\u00b0(0.08), 54.6\u00b0(0.08), 56.1\u00b0(0.07), 66.6\u00b0(0.2), 69.2\u00b0(0.1), 78.1\u00b0(0.14), 82.9\u00b0(0.24), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68145", "output": "4.93 4.93 4.93\n134 134 66\nHf 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgNCl.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.78), 23.0\u00b0(0.5), 25.6\u00b0(0.34), 31.2\u00b0(1.0), 33.2\u00b0(0.8), 34.7\u00b0(0.78), 40.8\u00b0(0.51), 42.3\u00b0(0.26), 47.0\u00b0(0.15), 48.7\u00b0(0.15), 50.1\u00b0(0.12), 51.9\u00b0(0.13), 52.6\u00b0(0.13), 54.2\u00b0(0.12), 55.8\u00b0(0.41), 57.1\u00b0(0.11), 58.7\u00b0(0.36), 62.4\u00b0(0.28), 65.0\u00b0(0.11), 71.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93682", "output": "4.28 3.87 6.96\n90 90 90\nHg 0.000 0.000 0.500\nHg 0.000 0.000 0.000\nN 0.000 0.306 0.250\nN 0.000 0.694 0.750\nCl 0.500 0.545 0.750\nCl 0.500 0.455 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6CuW.\nThe XRD pattern shows main peaks at: 16.9\u00b0(1.0), 18.5\u00b0(0.11), 25.2\u00b0(0.49), 29.6\u00b0(0.2), 34.3\u00b0(0.3), 35.1\u00b0(0.32), 37.6\u00b0(0.24), 39.2\u00b0(0.94), 41.5\u00b0(0.23), 48.5\u00b0(0.06), 49.9\u00b0(0.23), 51.8\u00b0(0.17), 56.1\u00b0(0.07), 61.4\u00b0(0.16), 68.9\u00b0(0.19), 74.2\u00b0(0.17), 75.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94186", "output": "6.04 6.04 4.79\n90 90 120\nMg 0.170 0.854 0.250\nMg 0.646 0.330 0.250\nMg 0.664 0.836 0.250\nMg 0.325 0.656 0.750\nMg 0.844 0.175 0.750\nMg 0.833 0.667 0.750\nCu 0.188 0.312 0.250\nW 0.330 0.170 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg6Ti.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.06), 34.2\u00b0(1.0), 39.4\u00b0(0.29), 40.2\u00b0(0.16), 57.0\u00b0(0.1), 57.6\u00b0(0.2), 68.2\u00b0(0.11), 69.3\u00b0(0.1), 72.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94735", "output": "6.46 9.13 4.48\n90 90 134\nCa 0.250 0.375 0.250\nMg 0.750 0.375 0.250\nMg 0.750 0.875 0.250\nMg 0.250 0.107 0.750\nMg 0.250 0.643 0.750\nMg 0.714 0.107 0.750\nMg 0.786 0.643 0.750\nTi 0.250 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Sb3O.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.08), 30.7\u00b0(0.19), 32.5\u00b0(0.22), 33.1\u00b0(0.06), 36.1\u00b0(1.0), 37.0\u00b0(0.3), 37.6\u00b0(0.61), 39.6\u00b0(0.09), 45.9\u00b0(0.13), 47.7\u00b0(0.13), 53.8\u00b0(0.12), 58.2\u00b0(0.23), 63.9\u00b0(0.14), 72.6\u00b0(0.2), 76.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140768", "output": "8.41 8.41 5.82\n90 90 120\nZr 0.228 -0.000 0.750\nZr 0.333 0.667 0.000\nZr 0.667 0.333 0.500\nZr 0.333 0.667 0.500\nZr 0.228 0.228 0.250\nZr 0.667 0.333 0.000\nZr 0.000 0.772 0.250\nZr -0.000 0.228 0.750\nZr 0.772 0.000 0.250\nZr 0.772 0.772 0.750\nSb 0.601 0.000 0.750\nSb 0.399 -0.000 0.250\nSb 0.000 0.601 0.750\nSb -0.000 0.399 0.250\nSb 0.399 0.399 0.750\nSb 0.601 0.601 0.250\nO 0.000 0.000 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VP2O7.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.08), 17.4\u00b0(1.0), 22.4\u00b0(0.24), 23.0\u00b0(0.33), 26.5\u00b0(0.16), 28.9\u00b0(0.27), 30.4\u00b0(0.58), 35.2\u00b0(0.11), 39.3\u00b0(0.08), 44.8\u00b0(0.08), 46.8\u00b0(0.06), 50.5\u00b0(0.05), 54.0\u00b0(0.06), 60.1\u00b0(0.05), 62.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155030", "output": "7.86 4.81 6.99\n73 90 90\nV 0.000 0.215 0.272\nV 0.500 0.785 0.728\nP 0.682 0.396 0.493\nP 0.182 0.604 0.507\nP 0.266 0.224 0.897\nP 0.766 0.776 0.103\nO 0.135 0.409 0.730\nO 0.635 0.591 0.270\nO 0.921 0.585 0.097\nO 0.421 0.415 0.903\nO 0.547 0.160 0.544\nO 0.860 0.275 0.483\nO 0.360 0.725 0.517\nO 0.815 0.047 0.162\nO 0.315 0.953 0.838\nO 0.180 0.407 0.370\nO 0.680 0.593 0.630\nO 0.047 0.840 0.456\nO 0.663 0.858 0.912\nO 0.163 0.142 0.088"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd3.\nThe XRD pattern shows main peaks at: 33.9\u00b0(1.0), 48.7\u00b0(0.17), 60.6\u00b0(0.33), 71.3\u00b0(0.11), 81.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100756", "output": "5.29 5.29 5.29\n60 60 60\nSr 0.000 0.000 0.000\nCd 0.250 0.250 0.250\nCd 0.750 0.750 0.750\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SiBr6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.08), 29.9\u00b0(1.0), 34.7\u00b0(0.59), 49.9\u00b0(0.37), 59.2\u00b0(0.36), 62.2\u00b0(0.12), 73.2\u00b0(0.06), 81.0\u00b0(0.07), 83.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157579", "output": "7.32 7.32 7.32\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSi 0.000 0.000 0.000\nBr 0.765 0.235 0.235\nBr 0.235 0.765 0.235\nBr 0.765 0.765 0.235\nBr 0.765 0.235 0.765\nBr 0.235 0.765 0.765\nBr 0.235 0.235 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2VF6.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.61), 29.6\u00b0(1.0), 36.5\u00b0(0.5), 42.4\u00b0(0.36), 47.7\u00b0(0.35), 52.6\u00b0(0.42), 61.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105939", "output": "6.03 6.03 6.03\n60 60 60\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nV 0.000 0.000 0.000\nF 0.781 0.219 0.219\nF 0.219 0.781 0.781\nF 0.219 0.781 0.219\nF 0.781 0.219 0.781\nF 0.219 0.219 0.781\nF 0.781 0.781 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2PO5.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.42), 28.3\u00b0(1.0), 30.4\u00b0(0.15), 33.7\u00b0(0.06), 37.1\u00b0(0.26), 38.6\u00b0(0.31), 44.5\u00b0(0.29), 48.4\u00b0(0.19), 57.0\u00b0(0.11), 58.2\u00b0(0.34), 70.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144878", "output": "5.32 6.98 5.32\n67 90 112\nNi 0.500 0.500 0.000\nNi 0.500 0.000 0.500\nNi 0.000 0.000 0.500\nNi 0.500 0.500 0.500\nP 0.125 0.750 0.125\nP 0.875 0.250 0.875\nO 0.805 0.110 0.190\nO 0.300 0.610 0.195\nO 0.375 0.250 0.375\nO 0.810 0.610 0.195\nO 0.195 0.890 0.300\nO 0.805 0.110 0.700\nO 0.700 0.390 0.805\nO 0.190 0.390 0.805\nO 0.625 0.750 0.625\nO 0.195 0.890 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIO.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 20.5\u00b0(0.46), 22.9\u00b0(0.1), 27.2\u00b0(0.25), 29.2\u00b0(0.19), 30.9\u00b0(0.17), 32.7\u00b0(0.28), 37.4\u00b0(0.11), 40.3\u00b0(0.18), 41.7\u00b0(0.07), 44.4\u00b0(0.06), 45.9\u00b0(0.06), 46.9\u00b0(0.09), 48.4\u00b0(0.1), 52.8\u00b0(0.07), 54.0\u00b0(0.06), 59.5\u00b0(0.06), 67.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114575", "output": "6.12 6.12 7.77\n90 90 90\nBa 0.000 0.000 -0.011\nI 0.000 0.000 0.404\nO 0.000 0.000 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2MnNiO6.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.18), 25.9\u00b0(0.19), 32.2\u00b0(0.21), 33.1\u00b0(1.0), 33.6\u00b0(0.3), 34.3\u00b0(0.15), 40.1\u00b0(0.07), 41.3\u00b0(0.08), 42.7\u00b0(0.06), 47.2\u00b0(0.24), 47.8\u00b0(0.17), 48.8\u00b0(0.13), 53.7\u00b0(0.17), 57.9\u00b0(0.08), 58.8\u00b0(0.09), 59.7\u00b0(0.17), 64.6\u00b0(0.08), 69.3\u00b0(0.06), 78.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56738", "output": "5.33 5.57 9.28\n90 124 90\nSm 0.766 0.437 0.251\nSm 0.766 0.063 0.751\nSm 0.234 0.563 0.749\nSm 0.234 0.937 0.249\nMn 0.500 0.500 0.500\nMn 0.500 0.000 -0.000\nNi -0.000 0.000 0.500\nNi 0.000 0.500 0.000\nO 0.260 0.288 0.953\nO 0.740 0.788 0.547\nO 0.260 0.212 0.453\nO 0.655 0.478 0.744\nO 0.837 0.196 0.045\nO 0.163 0.804 0.955\nO 0.345 0.522 0.256\nO 0.837 0.304 0.545\nO 0.163 0.696 0.455\nO 0.345 0.978 0.756\nO 0.655 0.022 0.244\nO 0.740 0.712 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSiPt2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.14), 25.7\u00b0(0.47), 28.7\u00b0(0.09), 36.4\u00b0(1.0), 38.6\u00b0(0.12), 42.7\u00b0(0.32), 44.8\u00b0(0.36), 46.8\u00b0(0.27), 49.2\u00b0(0.22), 56.2\u00b0(0.09), 62.5\u00b0(0.11), 66.6\u00b0(0.14), 67.2\u00b0(0.15), 68.6\u00b0(0.17), 69.6\u00b0(0.1), 70.8\u00b0(0.12), 72.7\u00b0(0.1), 76.6\u00b0(0.08), 78.3\u00b0(0.07), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17266", "output": "3.70 5.32 7.02\n90 90 110\nSc 0.953 0.906 0.250\nSc 0.047 0.094 0.750\nSi 0.234 0.467 0.250\nSi 0.766 0.533 0.750\nPt 0.363 0.727 0.547\nPt 0.637 0.273 0.453\nPt 0.637 0.273 0.047\nPt 0.363 0.727 0.953"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiN.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.97), 35.3\u00b0(0.61), 43.2\u00b0(1.0), 43.5\u00b0(0.46), 50.3\u00b0(0.14), 57.0\u00b0(0.81), 62.9\u00b0(0.14), 74.7\u00b0(0.06), 79.2\u00b0(0.14), 89.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121244", "output": "4.19 4.19 2.54\n90 90 120\nZn 0.667 0.333 0.000\nSi 0.333 0.667 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZn2Ir.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.39), 28.5\u00b0(0.08), 40.7\u00b0(1.0), 48.2\u00b0(0.21), 59.0\u00b0(0.18), 64.9\u00b0(0.09), 74.2\u00b0(0.34), 79.5\u00b0(0.07), 88.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184218", "output": "4.43 4.43 4.43\n60 60 60\nSc -0.000 0.000 0.000\nZn 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH2PbO2F3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.32), 19.9\u00b0(1.0), 21.9\u00b0(0.51), 22.7\u00b0(0.41), 22.9\u00b0(0.48), 24.0\u00b0(0.26), 27.1\u00b0(0.45), 27.8\u00b0(0.5), 30.1\u00b0(0.34), 30.5\u00b0(0.21), 30.9\u00b0(0.29), 34.4\u00b0(0.58), 35.6\u00b0(0.26), 36.2\u00b0(0.26), 40.8\u00b0(0.2), 41.2\u00b0(0.17), 43.2\u00b0(0.27), 44.6\u00b0(0.33), 45.0\u00b0(0.26), 46.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33066", "output": "6.33 6.90 5.04\n90 108 104\nAl 0.189 0.673 0.160\nAl 0.811 0.327 0.840\nH 0.183 0.469 0.727\nH 0.817 0.531 0.273\nH 0.145 0.858 0.724\nH 0.855 0.142 0.276\nPb 0.688 0.807 0.796\nPb 0.312 0.193 0.204\nO 0.895 0.142 0.101\nO 0.105 0.858 0.899\nO 0.134 0.448 0.897\nO 0.866 0.552 0.103\nF 0.493 0.766 0.190\nF 0.216 0.865 0.432\nF 0.784 0.135 0.568\nF 0.265 0.511 0.446\nF 0.735 0.489 0.554\nF 0.507 0.234 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2PbC.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.23), 35.8\u00b0(1.0), 54.4\u00b0(0.19), 66.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91655", "output": "3.38 3.38 14.64\n90 90 120\nHf 0.667 0.333 0.582\nHf 0.333 0.667 0.418\nHf 0.333 0.667 0.082\nHf 0.667 0.333 0.918\nPb 0.667 0.333 0.250\nPb 0.333 0.667 0.750\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfFeCl6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.61), 18.2\u00b0(1.0), 28.3\u00b0(0.29), 28.8\u00b0(0.1), 32.7\u00b0(0.82), 42.5\u00b0(0.52), 51.0\u00b0(0.24), 61.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154299", "output": "6.21 6.21 11.68\n89 90 119\nHf 0.333 0.666 0.750\nHf 0.667 0.334 0.250\nFe -0.000 -0.000 0.750\nFe 0.000 0.000 0.250\nCl 0.318 0.984 0.629\nCl 0.016 0.334 0.629\nCl 0.665 0.681 0.629\nCl 0.665 0.984 0.871\nCl 0.319 0.334 0.871\nCl 0.016 0.681 0.871\nCl 0.682 0.016 0.371\nCl 0.984 0.666 0.371\nCl 0.335 0.319 0.371\nCl 0.335 0.016 0.129\nCl 0.681 0.666 0.129\nCl 0.984 0.319 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcSn7.\nThe XRD pattern shows main peaks at: 23.8\u00b0(1.0), 39.3\u00b0(0.87), 46.4\u00b0(0.55), 56.7\u00b0(0.13), 62.4\u00b0(0.22), 71.2\u00b0(0.3), 76.2\u00b0(0.15), 84.5\u00b0(0.09), 89.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122615", "output": "6.49 6.49 6.49\n90 90 90\nTc 0.000 0.000 0.500\nSn 0.233 0.233 0.733\nSn 0.000 0.500 0.000\nSn 0.233 0.767 0.267\nSn 0.500 0.000 0.000\nSn 0.767 0.233 0.267\nSn 0.500 0.500 0.500\nSn 0.767 0.767 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThBrN.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.24), 24.6\u00b0(0.34), 30.6\u00b0(0.53), 32.1\u00b0(1.0), 39.0\u00b0(0.06), 43.9\u00b0(0.26), 47.7\u00b0(0.11), 50.9\u00b0(0.1), 53.4\u00b0(0.07), 55.4\u00b0(0.44), 58.2\u00b0(0.16), 63.8\u00b0(0.09), 67.2\u00b0(0.09), 71.5\u00b0(0.06), 72.4\u00b0(0.1), 73.2\u00b0(0.09), 83.8\u00b0(0.05), 89.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3939", "output": "4.13 4.13 7.55\n90 90 90\nTh 0.000 0.500 0.848\nTh 0.500 0.000 0.152\nBr 0.500 0.000 0.631\nBr 0.000 0.500 0.369\nN 0.000 0.000 0.000\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr.\nThe XRD pattern shows main peaks at: 25.9\u00b0(1.0), 30.0\u00b0(0.51), 43.0\u00b0(0.42), 50.9\u00b0(0.5), 53.3\u00b0(0.13), 62.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21208", "output": "4.21 4.21 4.21\n60 60 60\nSr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNiSn.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.38), 30.4\u00b0(0.29), 43.6\u00b0(1.0), 51.6\u00b0(0.19), 54.1\u00b0(0.08), 63.3\u00b0(0.17), 69.8\u00b0(0.08), 71.9\u00b0(0.1), 80.0\u00b0(0.35), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161054", "output": "4.15 4.15 4.15\n60 60 60\nMn 0.250 0.250 0.250\nNi 0.000 0.000 0.000\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2LuNbO6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.05), 21.6\u00b0(0.14), 30.7\u00b0(1.0), 44.0\u00b0(0.32), 54.7\u00b0(0.23), 63.9\u00b0(0.07), 72.6\u00b0(0.1), 89.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175121", "output": "5.86 5.80 10.05\n54 90 90\nSr 0.465 0.743 0.750\nSr 0.035 0.743 0.250\nSr 0.535 0.257 0.250\nSr 0.965 0.257 0.750\nLu -0.000 0.000 0.500\nLu 0.500 0.000 -0.000\nNb 0.500 0.500 0.500\nNb -0.000 0.500 -0.000\nO 0.222 0.660 0.542\nO 0.278 0.660 0.042\nO 0.778 0.340 0.458\nO 0.722 0.340 0.958\nO 0.203 0.262 0.961\nO 0.297 0.262 0.461\nO 0.797 0.738 0.039\nO 0.703 0.738 0.539\nO 0.020 0.816 0.760\nO 0.480 0.816 0.260\nO 0.980 0.184 0.240\nO 0.520 0.184 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfKr.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.33), 23.0\u00b0(0.64), 32.7\u00b0(0.28), 34.8\u00b0(1.0), 40.4\u00b0(0.31), 47.1\u00b0(0.09), 48.5\u00b0(0.41), 58.4\u00b0(0.22), 63.6\u00b0(0.24), 69.8\u00b0(0.19), 78.1\u00b0(0.13), 79.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128498", "output": "3.16 3.16 7.72\n90 90 120\nHf 0.333 0.667 0.250\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2CdSb4.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.09), 24.8\u00b0(0.07), 26.4\u00b0(0.22), 30.3\u00b0(0.08), 32.3\u00b0(0.12), 33.6\u00b0(1.0), 39.4\u00b0(0.13), 41.6\u00b0(0.35), 47.1\u00b0(0.12), 49.9\u00b0(0.08), 53.7\u00b0(0.06), 54.3\u00b0(0.12), 58.6\u00b0(0.08), 60.3\u00b0(0.12), 64.6\u00b0(0.09), 70.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104697", "output": "4.34 4.34 10.78\n90 90 90\nSm 0.500 0.000 0.766\nSm 0.000 0.500 0.234\nCd 0.500 0.500 0.500\nSb 0.500 0.000 0.325\nSb 0.000 0.500 0.675\nSb 0.500 0.500 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2Hg.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.44), 26.0\u00b0(0.82), 33.3\u00b0(0.33), 40.6\u00b0(1.0), 41.8\u00b0(0.24), 46.2\u00b0(0.16), 47.8\u00b0(0.28), 53.5\u00b0(0.17), 55.2\u00b0(0.22), 58.1\u00b0(0.14), 64.0\u00b0(0.07), 65.3\u00b0(0.13), 68.6\u00b0(0.21), 69.8\u00b0(0.09), 74.5\u00b0(0.07), 79.6\u00b0(0.06), 81.7\u00b0(0.13), 84.0\u00b0(0.22), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67888", "output": "4.77 4.77 4.77\n132 132 68\nBe 0.500 0.500 0.000\nV 0.000 0.000 0.000\nV 0.250 0.750 0.500\nHg 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Bi4Au3.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.13), 27.3\u00b0(0.08), 32.5\u00b0(1.0), 39.1\u00b0(0.27), 43.0\u00b0(0.12), 44.8\u00b0(0.06), 56.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171930", "output": "8.93 8.93 8.93\n109 109 109\nNd 0.375 0.750 0.625\nNd 0.125 0.250 0.875\nNd 0.750 0.625 0.375\nNd 0.250 0.875 0.125\nNd 0.625 0.375 0.750\nNd 0.875 0.125 0.250\nBi 0.181 0.000 0.500\nBi 0.000 0.500 0.181\nBi 0.500 0.181 0.000\nBi 0.319 0.319 0.319\nBi 0.000 0.500 0.681\nBi 0.681 0.000 0.500\nBi 0.500 0.681 0.000\nBi 0.819 0.819 0.819\nAu 0.875 0.750 0.125\nAu 0.625 0.250 0.375\nAu 0.750 0.125 0.875\nAu 0.250 0.375 0.625\nAu 0.125 0.875 0.750\nAu 0.375 0.625 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcSmRh.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.17), 24.9\u00b0(0.38), 35.5\u00b0(1.0), 41.9\u00b0(0.09), 43.9\u00b0(0.12), 51.1\u00b0(0.18), 57.7\u00b0(0.16), 63.8\u00b0(0.38), 75.2\u00b0(0.12), 80.7\u00b0(0.07), 86.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160495", "output": "5.05 5.05 5.05\n60 60 60\nAc 0.250 0.250 0.250\nSm 0.750 0.750 0.750\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3InCl6.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.15), 22.7\u00b0(1.0), 27.9\u00b0(0.14), 32.4\u00b0(0.68), 39.9\u00b0(0.45), 46.4\u00b0(0.49), 57.7\u00b0(0.16), 62.8\u00b0(0.08), 67.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111235", "output": "7.83 7.83 7.83\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nCl 0.772 0.228 0.228\nCl 0.228 0.228 0.772\nCl 0.228 0.772 0.772\nCl 0.228 0.772 0.228\nCl 0.772 0.228 0.772\nCl 0.772 0.772 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNb3Al2C2.\nThe XRD pattern shows main peaks at: 6.4\u00b0(0.18), 12.7\u00b0(0.35), 25.6\u00b0(0.08), 33.2\u00b0(0.22), 33.9\u00b0(0.18), 38.6\u00b0(1.0), 42.4\u00b0(0.07), 59.4\u00b0(0.21), 73.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190797", "output": "3.11 3.11 13.90\n90 90 120\nTi 0.667 0.333 0.414\nNb 0.333 0.667 0.588\nNb 0.333 0.667 0.910\nNb 0.667 0.333 0.091\nAl 0.667 0.333 0.749\nAl 0.333 0.667 0.253\nC -0.000 0.000 0.494\nC -0.000 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZrF.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 27.3\u00b0(0.65), 28.4\u00b0(0.57), 38.2\u00b0(0.65), 39.8\u00b0(0.44), 42.6\u00b0(0.19), 46.9\u00b0(0.18), 51.3\u00b0(0.19), 52.0\u00b0(0.2), 55.8\u00b0(0.2), 56.3\u00b0(0.07), 59.7\u00b0(0.25), 64.3\u00b0(0.1), 64.9\u00b0(0.14), 66.0\u00b0(0.09), 75.1\u00b0(0.1), 78.4\u00b0(0.08), 80.2\u00b0(0.1), 81.8\u00b0(0.1), 83.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134846", "output": "6.53 4.24 3.14\n90 90 89\nRb 0.436 -0.090 0.000\nZr -0.063 0.410 0.000\nF -0.062 -0.090 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScV.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.43), 30.6\u00b0(0.08), 37.5\u00b0(1.0), 39.9\u00b0(0.62), 41.9\u00b0(0.07), 47.2\u00b0(0.24), 55.7\u00b0(0.13), 57.7\u00b0(0.18), 70.8\u00b0(0.26), 71.5\u00b0(0.1), 77.6\u00b0(0.1), 78.4\u00b0(0.07), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187683", "output": "3.20 3.20 7.25\n90 90 90\nSc -0.000 0.500 0.675\nSc 0.500 -0.000 0.325\nV 0.000 0.500 0.075\nV 0.500 -0.000 0.925"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGeS.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.46), 25.4\u00b0(0.92), 33.4\u00b0(0.32), 37.3\u00b0(0.88), 45.6\u00b0(1.0), 50.9\u00b0(0.1), 52.2\u00b0(0.12), 65.9\u00b0(0.33), 67.2\u00b0(0.15), 73.1\u00b0(0.24), 79.4\u00b0(0.1), 85.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115032", "output": "4.83 4.83 3.50\n90 90 120\nNa 0.333 0.667 0.000\nGe 0.000 0.000 0.000\nS 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4CaSi3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.27), 25.9\u00b0(0.33), 30.5\u00b0(1.0), 32.0\u00b0(0.65), 33.9\u00b0(0.1), 36.0\u00b0(0.27), 45.8\u00b0(0.09), 49.0\u00b0(0.07), 50.8\u00b0(0.26), 54.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143681", "output": "9.69 9.69 9.69\n131 131 70\nSr 0.821 0.321 0.861\nSr 0.179 0.679 0.139\nSr 0.460 0.960 0.139\nSr 0.321 0.460 0.500\nSr 0.040 0.179 0.500\nSr 0.540 0.040 0.861\nSr 0.679 0.540 0.500\nSr 0.960 0.821 0.500\nCa 0.000 0.000 0.000\nCa 0.500 0.500 -0.000\nSi 0.111 0.611 0.723\nSi 0.889 0.389 0.277\nSi 0.611 0.889 0.500\nSi 0.389 0.111 0.500\nSi 0.250 0.250 -0.000\nSi 0.750 0.750 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4SnPd.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.08), 25.9\u00b0(0.2), 30.4\u00b0(1.0), 31.8\u00b0(0.46), 36.9\u00b0(0.07), 45.6\u00b0(0.1), 48.5\u00b0(0.35), 53.2\u00b0(0.29), 62.5\u00b0(0.13), 63.3\u00b0(0.19), 74.8\u00b0(0.23), 78.5\u00b0(0.05), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63968", "output": "6.89 6.89 6.89\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nSn 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 41.6\u00b0(0.16), 42.2\u00b0(0.5), 42.7\u00b0(0.62), 43.9\u00b0(1.0), 44.7\u00b0(0.52), 46.5\u00b0(0.25), 47.6\u00b0(0.13), 75.4\u00b0(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25239", "output": "14.57 14.57 14.57\n9 9 9\nC 0.410 0.410 0.410\nC 0.304 0.304 0.304\nC 0.590 0.590 0.590\nC 0.173 0.173 0.173\nC 0.827 0.827 0.827\nC 0.553 0.553 0.553\nC 0.208 0.208 0.208\nC 0.732 0.732 0.732\nC 0.268 0.268 0.268\nC 0.447 0.447 0.447\nC 0.018 0.018 0.018\nC 0.792 0.792 0.792\nC 0.696 0.696 0.696\nC 0.982 0.982 0.982"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeNiN.\nThe XRD pattern shows main peaks at: 40.4\u00b0(1.0), 46.1\u00b0(0.48), 48.7\u00b0(0.2), 67.2\u00b0(0.15), 69.3\u00b0(0.27), 81.4\u00b0(0.24), 85.4\u00b0(0.1), 87.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51068", "output": "2.79 2.79 3.74\n90 90 90\nFe 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiOs.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.25), 28.6\u00b0(0.31), 36.3\u00b0(1.0), 39.6\u00b0(0.63), 41.5\u00b0(0.54), 47.3\u00b0(0.07), 49.1\u00b0(0.21), 64.6\u00b0(0.06), 66.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146162", "output": "7.61 7.61 7.61\n128 121 81\nHf 0.552 0.097 0.045\nHf 0.448 0.492 0.545\nHf 0.971 0.492 0.021\nHf 0.029 0.051 0.521\nHf 0.753 0.920 0.667\nHf 0.247 0.915 0.167\nSi 0.224 0.480 0.756\nSi 0.776 0.532 0.256\nSi 0.173 0.163 0.001\nSi 0.827 0.828 0.989\nSi 0.662 0.163 0.489\nSi 0.338 0.828 0.501\nOs 0.152 0.746 0.649\nOs 0.848 0.497 0.595\nOs 0.598 0.746 0.095\nOs 0.402 0.497 0.149\nOs 0.500 0.249 0.749\nOs 0.000 0.249 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeBrF2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.16), 29.7\u00b0(0.81), 32.6\u00b0(1.0), 37.9\u00b0(0.13), 44.7\u00b0(0.61), 46.8\u00b0(0.36), 50.8\u00b0(0.09), 56.4\u00b0(0.26), 58.3\u00b0(0.05), 66.7\u00b0(0.33), 68.4\u00b0(0.24), 76.3\u00b0(0.06), 77.8\u00b0(0.22), 85.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186077", "output": "3.88 3.88 4.75\n90 90 90\nGe 0.500 0.500 0.440\nBr -0.000 -0.000 0.126\nF -0.000 -0.000 0.628\nF 0.500 0.500 0.817"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Sn5.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.06), 27.4\u00b0(0.07), 30.2\u00b0(0.17), 32.0\u00b0(1.0), 34.3\u00b0(0.98), 37.2\u00b0(0.08), 40.7\u00b0(0.35), 41.3\u00b0(0.35), 59.4\u00b0(0.25), 68.7\u00b0(0.11), 69.5\u00b0(0.11), 70.0\u00b0(0.12), 70.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86081", "output": "4.37 4.43 19.24\n90 90 90\nDy 0.250 0.750 0.872\nDy 0.250 0.250 0.301\nDy 0.750 0.750 0.699\nDy 0.750 0.250 0.128\nSn 0.250 0.250 0.736\nSn 0.750 0.250 0.425\nSn 0.750 0.250 0.843\nSn 0.750 0.250 0.577\nSn 0.750 0.750 0.264\nSn 0.250 0.750 0.423\nSn 0.250 0.750 0.575\nSn 0.250 0.750 0.157\nSn 0.250 0.250 0.998\nSn 0.750 0.750 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2CuSb.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.13), 41.7\u00b0(1.0), 49.4\u00b0(0.07), 60.5\u00b0(0.17), 76.2\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37193", "output": "4.33 4.33 4.33\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.750 0.750 0.750\nCu 0.500 0.500 0.500\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Cr3NiO8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 36.4\u00b0(0.44), 38.0\u00b0(0.09), 44.2\u00b0(0.64), 58.4\u00b0(0.05), 64.1\u00b0(0.18), 64.5\u00b0(0.19), 81.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44390", "output": "5.78 5.78 5.78\n60 60 60\nLi 0.126 0.126 0.126\nLi 0.874 0.874 0.874\nCr -0.000 0.500 0.500\nCr 0.500 -0.000 0.500\nCr 0.500 0.500 -0.000\nNi 0.500 0.500 0.500\nO 0.262 0.262 0.262\nO 0.261 0.261 0.713\nO 0.261 0.713 0.261\nO 0.713 0.261 0.261\nO 0.287 0.739 0.739\nO 0.739 0.287 0.739\nO 0.739 0.739 0.287\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CuO2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.13), 21.7\u00b0(1.0), 33.8\u00b0(0.45), 36.0\u00b0(0.34), 40.1\u00b0(0.36), 40.8\u00b0(0.68), 52.2\u00b0(0.27), 56.1\u00b0(0.08), 58.5\u00b0(0.41), 62.0\u00b0(0.09), 66.5\u00b0(0.07), 68.5\u00b0(0.12), 70.1\u00b0(0.11), 71.1\u00b0(0.07), 72.5\u00b0(0.09), 76.4\u00b0(0.09), 81.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50332", "output": "5.61 5.61 5.61\n132 149 57\nNa 0.686 0.186 0.500\nNa 0.314 0.814 0.500\nCu 0.000 0.500 0.500\nO 0.367 0.367 0.000\nO 0.633 0.633 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cl.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.11), 23.3\u00b0(0.07), 25.6\u00b0(1.0), 30.3\u00b0(0.66), 35.0\u00b0(0.06), 37.7\u00b0(0.44), 40.1\u00b0(0.55), 47.7\u00b0(0.05), 49.1\u00b0(0.38), 52.7\u00b0(0.11), 53.5\u00b0(0.15), 54.9\u00b0(0.07), 57.5\u00b0(0.06), 62.0\u00b0(0.13), 62.7\u00b0(0.17), 64.0\u00b0(0.08), 69.2\u00b0(0.09), 75.8\u00b0(0.1), 86.3\u00b0(0.08), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118780", "output": "5.16 2.95 5.16\n90 95 90\nCl -0.200 0.000 -0.200\nCl 0.096 0.000 0.504\nCl 0.504 0.000 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSiNi.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.14), 25.4\u00b0(0.11), 28.6\u00b0(0.45), 32.7\u00b0(1.0), 38.6\u00b0(0.48), 43.1\u00b0(0.36), 50.4\u00b0(0.19), 59.2\u00b0(0.27), 62.5\u00b0(0.12), 72.4\u00b0(0.2), 74.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86957", "output": "4.20 4.20 7.62\n106 106 89\nLa 0.748 0.248 0.497\nLa 0.998 0.998 0.997\nSi 0.168 0.668 0.336\nSi 0.418 0.418 0.836\nNi 0.588 0.588 0.175\nNi 0.338 0.838 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.29), 36.1\u00b0(1.0), 36.9\u00b0(0.78), 52.6\u00b0(0.6), 53.1\u00b0(0.25), 65.9\u00b0(0.15), 70.6\u00b0(0.22), 78.0\u00b0(0.19), 78.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39523", "output": "2.89 3.74 3.74\n81 67 67\nGa 0.663 0.490 0.503\nP 0.911 0.990 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdHgS4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.23), 20.4\u00b0(0.67), 28.9\u00b0(1.0), 32.5\u00b0(0.09), 35.6\u00b0(0.92), 41.4\u00b0(0.59), 46.6\u00b0(0.63), 51.3\u00b0(0.22), 57.8\u00b0(0.18), 60.0\u00b0(0.3), 64.1\u00b0(0.19), 65.9\u00b0(0.2), 68.0\u00b0(0.08), 71.8\u00b0(0.12), 73.6\u00b0(0.09), 75.5\u00b0(0.09), 79.2\u00b0(0.15), 80.9\u00b0(0.13), 86.5\u00b0(0.08), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93812", "output": "3.30 6.38 6.38\n86 75 75\nCd 0.250 0.500 0.500\nHg 0.000 0.000 0.000\nS 0.306 0.382 0.911\nS 0.599 0.618 0.089\nS 0.312 0.089 0.382\nS 0.783 0.911 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaI2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.23), 18.2\u00b0(0.89), 25.2\u00b0(0.18), 30.3\u00b0(0.74), 35.6\u00b0(1.0), 36.8\u00b0(0.15), 48.4\u00b0(0.41), 53.9\u00b0(0.15), 57.4\u00b0(0.22), 63.1\u00b0(0.09), 65.5\u00b0(0.16), 66.3\u00b0(0.15), 67.1\u00b0(0.14), 75.3\u00b0(0.1), 81.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136266", "output": "5.89 5.89 4.88\n90 90 120\nCa 0.000 0.000 0.000\nI 0.333 0.667 0.000\nI 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGeH.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.08), 25.7\u00b0(1.0), 28.8\u00b0(0.05), 36.6\u00b0(0.71), 38.9\u00b0(0.06), 45.3\u00b0(0.24), 47.2\u00b0(0.1), 52.8\u00b0(0.11), 54.5\u00b0(0.06), 59.6\u00b0(0.29), 65.9\u00b0(0.18), 67.5\u00b0(0.05), 73.5\u00b0(0.11), 77.9\u00b0(0.05), 83.6\u00b0(0.11), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114291", "output": "3.47 3.47 6.94\n90 90 90\nSr 0.000 0.000 -0.001\nGe 0.000 0.000 0.429\nH 0.000 0.000 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Pt2.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.78), 26.1\u00b0(0.51), 26.5\u00b0(0.52), 30.7\u00b0(0.41), 31.6\u00b0(1.0), 34.3\u00b0(0.45), 35.2\u00b0(0.49), 35.6\u00b0(0.13), 38.6\u00b0(0.2), 42.5\u00b0(0.28), 42.8\u00b0(0.24), 44.7\u00b0(0.36), 45.8\u00b0(0.3), 47.0\u00b0(0.11), 50.3\u00b0(0.11), 52.8\u00b0(0.14), 53.4\u00b0(0.16), 56.1\u00b0(0.14), 56.5\u00b0(0.22), 58.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169243", "output": "6.55 8.37 8.61\n96 90 90\nBa 0.114 0.496 0.765\nBa 0.614 0.004 0.235\nBa 0.386 0.996 0.765\nBa 0.886 0.504 0.235\nGa 0.150 0.192 0.441\nGa 0.918 0.128 0.927\nGa 0.350 0.692 0.441\nGa 0.850 0.808 0.559\nGa 0.418 0.372 0.073\nGa 0.082 0.872 0.073\nGa 0.650 0.308 0.559\nGa 0.582 0.628 0.927\nPt 0.100 0.894 0.372\nPt 0.900 0.106 0.628\nPt 0.833 0.828 0.855\nPt 0.600 0.606 0.628\nPt 0.667 0.328 0.855\nPt 0.167 0.172 0.145\nPt 0.333 0.672 0.145\nPt 0.400 0.394 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrF4.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 26.4\u00b0(0.55), 33.3\u00b0(0.29), 34.2\u00b0(0.27), 37.0\u00b0(0.16), 37.5\u00b0(0.19), 43.3\u00b0(0.13), 53.6\u00b0(0.15), 54.5\u00b0(0.25), 60.3\u00b0(0.05), 66.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21948", "output": "5.45 5.45 5.62\n104 104 118\nIr 0.746 0.246 0.500\nIr 0.996 0.996 -0.000\nF 0.972 0.727 0.166\nF 0.562 0.806 0.834\nF 0.043 0.297 0.328\nF 0.968 0.714 0.672\nF 0.047 0.293 0.828\nF 0.464 0.218 0.172\nF 0.556 0.812 0.334\nF 0.477 0.222 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaN2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.35), 32.7\u00b0(0.7), 34.9\u00b0(0.37), 37.2\u00b0(1.0), 48.6\u00b0(0.35), 58.3\u00b0(0.32), 61.3\u00b0(0.08), 64.1\u00b0(0.34), 68.5\u00b0(0.07), 69.8\u00b0(0.27), 71.2\u00b0(0.15), 79.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104766", "output": "3.16 3.16 5.14\n90 90 120\nAl 0.000 0.000 0.999\nGa 0.667 0.333 0.497\nN 0.667 0.333 0.111\nN 0.000 0.000 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuFe2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.39), 35.8\u00b0(0.85), 42.2\u00b0(1.0), 44.2\u00b0(0.08), 64.3\u00b0(0.33), 68.7\u00b0(0.32), 75.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14962", "output": "5.02 5.02 5.02\n60 60 60\nPu 0.875 0.875 0.875\nPu 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTa.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.12), 37.0\u00b0(1.0), 53.4\u00b0(0.19), 60.3\u00b0(0.06), 66.8\u00b0(0.35), 78.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128307", "output": "3.43 3.43 3.43\n90 90 90\nZr 0.500 0.500 0.500\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCl5.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.08), 14.8\u00b0(0.92), 15.5\u00b0(1.0), 18.1\u00b0(0.68), 18.8\u00b0(0.49), 20.5\u00b0(0.17), 22.5\u00b0(0.17), 24.1\u00b0(0.42), 24.5\u00b0(0.31), 28.0\u00b0(0.27), 28.9\u00b0(0.18), 29.4\u00b0(0.2), 33.9\u00b0(0.41), 34.7\u00b0(0.15), 35.3\u00b0(0.43), 37.7\u00b0(0.16), 40.3\u00b0(0.15), 48.3\u00b0(0.11), 49.3\u00b0(0.13), 49.8\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5314", "output": "6.30 6.28 9.93\n95 71 107\nU 0.889 0.000 0.221\nU 0.111 -0.000 0.779\nCl 0.556 0.747 0.394\nCl 0.444 0.253 0.606\nCl 0.234 0.238 0.001\nCl 0.766 0.762 -0.001\nCl 0.347 0.758 0.797\nCl 0.653 0.242 0.203\nCl 0.856 0.241 0.796\nCl 0.144 0.759 0.204\nCl 0.949 0.746 0.605\nCl 0.051 0.254 0.395"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SbSe.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.17), 23.1\u00b0(0.99), 26.6\u00b0(1.0), 31.4\u00b0(0.71), 39.0\u00b0(0.9), 39.3\u00b0(0.39), 47.2\u00b0(0.14), 49.2\u00b0(0.2), 51.9\u00b0(0.41), 53.5\u00b0(0.18), 59.0\u00b0(0.28), 60.7\u00b0(0.22), 63.3\u00b0(0.19), 68.4\u00b0(0.14), 74.1\u00b0(0.13), 75.6\u00b0(0.11), 79.0\u00b0(0.06), 83.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74249", "output": "8.07 8.07 8.07\n155 155 34\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSb 0.500 0.500 0.000\nSe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuRh2.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.18), 42.9\u00b0(1.0), 53.2\u00b0(0.05), 62.2\u00b0(0.16), 78.5\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106486", "output": "4.22 4.22 4.22\n60 60 60\nAl 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeBi.\nThe XRD pattern shows main peaks at: 17.8\u00b0(1.0), 18.8\u00b0(0.95), 26.0\u00b0(0.86), 32.9\u00b0(0.68), 36.1\u00b0(0.18), 37.6\u00b0(0.99), 38.1\u00b0(0.17), 41.0\u00b0(0.25), 42.4\u00b0(0.26), 49.6\u00b0(0.44), 55.5\u00b0(0.05), 58.7\u00b0(0.13), 61.8\u00b0(0.24), 66.0\u00b0(0.21), 70.9\u00b0(0.16), 71.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120878", "output": "5.45 5.45 4.97\n90 90 120\nSr 0.667 0.333 0.000\nBe 0.000 0.000 0.000\nBi 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdDyIn2.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.9\u00b0(0.18), 59.6\u00b0(0.39), 70.0\u00b0(0.12), 79.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104604", "output": "5.38 5.38 5.38\n60 60 60\nNd 0.000 0.000 0.000\nDy 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Cr2C3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.34), 28.0\u00b0(0.38), 28.6\u00b0(0.41), 34.0\u00b0(0.44), 34.8\u00b0(1.0), 35.2\u00b0(0.22), 36.0\u00b0(0.39), 38.9\u00b0(0.85), 43.2\u00b0(0.27), 45.6\u00b0(0.1), 53.7\u00b0(0.21), 56.0\u00b0(0.16), 56.5\u00b0(0.13), 58.0\u00b0(0.15), 58.4\u00b0(0.11), 59.6\u00b0(0.13), 61.2\u00b0(0.11), 67.1\u00b0(0.13), 68.3\u00b0(0.11), 69.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35382", "output": "3.29 5.44 5.46\n105 107 90\nLu 0.609 0.316 0.217\nLu 0.391 0.684 0.783\nCr 0.846 0.117 0.691\nCr 0.154 0.883 0.309\nC 0.280 0.238 0.560\nC 0.720 0.762 0.440\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YErNi2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.22), 30.1\u00b0(0.72), 30.6\u00b0(0.22), 33.6\u00b0(1.0), 35.9\u00b0(0.79), 37.7\u00b0(0.95), 42.1\u00b0(0.85), 43.6\u00b0(0.52), 48.0\u00b0(0.13), 55.5\u00b0(0.23), 57.0\u00b0(0.15), 57.7\u00b0(0.59), 62.5\u00b0(0.39), 65.9\u00b0(0.15), 70.1\u00b0(0.16), 73.2\u00b0(0.19), 79.1\u00b0(0.14), 80.0\u00b0(0.14), 81.2\u00b0(0.14), 82.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107507", "output": "4.15 5.37 6.96\n90 90 90\nY 0.500 0.384 0.320\nY 0.500 0.616 0.820\nEr 0.000 0.116 0.681\nEr 0.000 0.884 0.181\nNi 0.000 0.623 0.538\nNi 0.000 0.377 0.038\nNi 0.500 0.884 0.462\nNi 0.500 0.116 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2GeCl.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.17), 31.4\u00b0(1.0), 38.7\u00b0(0.06), 45.0\u00b0(0.18), 50.6\u00b0(0.09), 55.9\u00b0(0.35), 65.5\u00b0(0.12), 74.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179102", "output": "5.70 5.70 5.70\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nGe 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMgPb.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.42), 22.5\u00b0(0.43), 22.9\u00b0(1.0), 24.1\u00b0(0.92), 29.8\u00b0(0.11), 31.2\u00b0(0.91), 35.7\u00b0(0.38), 37.6\u00b0(0.32), 38.1\u00b0(0.3), 39.8\u00b0(0.37), 40.5\u00b0(0.47), 42.7\u00b0(0.27), 45.0\u00b0(0.36), 46.0\u00b0(0.11), 46.8\u00b0(0.16), 56.3\u00b0(0.33), 61.9\u00b0(0.15), 62.9\u00b0(0.19), 64.6\u00b0(0.11), 66.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41727", "output": "4.72 7.90 8.91\n90 90 90\nCa 0.250 0.022 0.183\nCa 0.250 0.522 0.317\nCa 0.750 0.478 0.683\nCa 0.750 0.978 0.817\nMg 0.750 0.358 0.061\nMg 0.750 0.858 0.439\nMg 0.250 0.142 0.561\nMg 0.250 0.642 0.939\nPb 0.750 0.739 0.118\nPb 0.750 0.239 0.382\nPb 0.250 0.761 0.618\nPb 0.250 0.261 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtBr6.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.59), 14.2\u00b0(0.43), 15.4\u00b0(0.44), 18.9\u00b0(0.31), 23.1\u00b0(0.34), 25.4\u00b0(0.05), 28.2\u00b0(0.65), 31.1\u00b0(0.15), 35.1\u00b0(1.0), 36.7\u00b0(0.21), 39.0\u00b0(0.1), 41.2\u00b0(0.12), 44.0\u00b0(0.29), 48.8\u00b0(0.1), 52.2\u00b0(0.08), 52.8\u00b0(0.07), 54.5\u00b0(0.27), 58.4\u00b0(0.07), 60.4\u00b0(0.11), 61.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100559", "output": "8.39 8.39 8.39\n135 130 68\nK 0.676 0.676 -0.000\nK 0.324 0.324 0.000\nPt 0.000 0.000 0.000\nBr 0.799 0.500 0.299\nBr 0.376 0.127 0.248\nBr 0.121 0.873 0.248\nBr 0.201 0.500 0.701\nBr 0.879 0.127 0.752\nBr 0.624 0.873 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbInS2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.68), 30.2\u00b0(0.06), 30.8\u00b0(0.62), 32.5\u00b0(0.99), 37.0\u00b0(0.23), 40.6\u00b0(0.15), 43.7\u00b0(1.0), 51.8\u00b0(0.1), 54.8\u00b0(0.35), 58.9\u00b0(0.22), 61.1\u00b0(0.13), 65.2\u00b0(0.12), 70.4\u00b0(0.16), 72.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35683", "output": "3.35 3.35 8.89\n90 90 119\nNb 0.333 0.667 0.500\nIn 0.000 0.000 0.000\nS 0.000 0.000 0.323\nS 0.000 0.000 0.677"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCu2O3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.18), 24.9\u00b0(0.27), 27.0\u00b0(1.0), 31.1\u00b0(0.37), 33.2\u00b0(0.52), 37.0\u00b0(0.65), 41.4\u00b0(0.28), 43.3\u00b0(0.18), 47.0\u00b0(0.3), 48.5\u00b0(0.3), 55.0\u00b0(0.21), 55.6\u00b0(0.2), 56.3\u00b0(0.22), 65.6\u00b0(0.13), 66.3\u00b0(0.15), 68.0\u00b0(0.21), 69.8\u00b0(0.16), 75.7\u00b0(0.12), 76.3\u00b0(0.14), 76.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49871", "output": "3.76 6.10 3.31\n90 90 107\nNa 0.000 0.000 0.500\nCu 0.342 0.684 0.000\nCu 0.658 0.316 0.000\nO 0.179 0.359 0.000\nO 0.500 0.000 0.000\nO 0.821 0.641 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3S4.\nThe XRD pattern shows main peaks at: 2.3\u00b0(0.5), 4.7\u00b0(1.0), 7.0\u00b0(0.13), 11.7\u00b0(0.19), 30.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28861", "output": "3.38 3.38 37.81\n90 90 120\nTe 0.333 0.667 0.708\nTe 0.667 0.333 0.044\nTe 0.667 0.333 0.144\nTe 0.333 0.667 0.607\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.657\nS 0.333 0.667 0.322\nS 0.667 0.333 0.429\nS 0.667 0.333 0.510\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCoO3.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.56), 28.7\u00b0(0.78), 31.4\u00b0(0.69), 32.8\u00b0(1.0), 34.9\u00b0(0.13), 35.7\u00b0(0.44), 36.1\u00b0(0.26), 39.6\u00b0(0.13), 41.3\u00b0(0.12), 43.8\u00b0(0.26), 44.9\u00b0(0.35), 48.1\u00b0(0.2), 53.6\u00b0(0.15), 57.4\u00b0(0.32), 57.9\u00b0(0.12), 58.6\u00b0(0.17), 59.6\u00b0(0.25), 61.1\u00b0(0.1), 63.1\u00b0(0.12), 63.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116885", "output": "5.04 6.74 6.74\n95 92 87\nCd 0.789 0.191 0.601\nCd 0.289 0.399 0.809\nCd 0.711 0.601 0.191\nCd 0.211 0.809 0.399\nCo 0.250 0.246 0.246\nCo 0.250 0.922 0.922\nCo 0.750 0.754 0.754\nCo 0.750 0.078 0.078\nO 0.455 0.687 0.890\nO 0.954 0.110 0.313\nO 0.129 0.501 0.250\nO 0.629 0.750 0.499\nO 0.371 0.250 0.501\nO 0.070 0.174 0.980\nO 0.430 0.980 0.174\nO 0.930 0.826 0.020\nO 0.545 0.313 0.110\nO 0.570 0.020 0.826\nO 0.871 0.499 0.750\nO 0.046 0.890 0.687"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3In2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.38), 22.5\u00b0(0.1), 24.9\u00b0(1.0), 32.9\u00b0(0.17), 37.9\u00b0(0.79), 42.4\u00b0(0.27), 45.9\u00b0(0.17), 49.0\u00b0(0.19), 54.7\u00b0(0.16), 61.1\u00b0(0.15), 63.6\u00b0(0.08), 68.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8484", "output": "5.58 5.58 5.58\n50 50 50\nLi 0.596 0.596 0.596\nLi 0.404 0.404 0.404\nLi 0.000 0.000 0.000\nIn 0.210 0.210 0.210\nIn 0.790 0.790 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2BiSbSe4.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.2), 30.4\u00b0(0.51), 30.8\u00b0(1.0), 43.8\u00b0(0.76), 44.1\u00b0(0.38), 54.5\u00b0(0.39), 63.2\u00b0(0.06), 64.1\u00b0(0.11), 71.9\u00b0(0.15), 72.8\u00b0(0.19), 80.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111114", "output": "7.18 7.18 7.18\n132 132 69\nAg 0.500 0.500 -0.000\nAg 0.250 0.750 0.500\nBi 0.750 0.250 0.500\nSb 0.000 0.000 0.000\nSe 0.497 0.997 0.500\nSe 0.247 0.247 0.000\nSe 0.003 0.503 0.500\nSe 0.753 0.753 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Cd.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.83), 24.7\u00b0(0.24), 32.0\u00b0(1.0), 35.2\u00b0(0.42), 40.9\u00b0(0.33), 50.7\u00b0(0.14), 54.8\u00b0(0.21), 61.2\u00b0(0.29), 66.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103619", "output": "5.73 5.73 5.73\n127 127 77\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nNa 0.500 0.500 -0.000\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeVRu2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.07), 30.7\u00b0(0.43), 44.0\u00b0(1.0), 54.7\u00b0(0.11), 64.0\u00b0(0.16), 72.7\u00b0(0.15), 81.0\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190543", "output": "4.11 4.11 4.11\n60 60 60\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750\nV 0.500 0.500 0.500\nBe -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CuS2O2.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.62), 23.1\u00b0(0.1), 32.9\u00b0(1.0), 34.9\u00b0(0.06), 42.3\u00b0(0.47), 47.2\u00b0(0.3), 48.8\u00b0(0.06), 58.7\u00b0(0.16), 60.0\u00b0(0.08), 65.2\u00b0(0.25), 69.0\u00b0(0.09), 70.1\u00b0(0.06), 78.6\u00b0(0.11), 79.6\u00b0(0.07), 84.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106928", "output": "3.85 3.85 7.72\n90 90 90\nCa 0.500 0.500 0.706\nCa 0.500 0.500 0.294\nCu 0.000 0.000 0.500\nS 0.000 0.000 0.860\nS 0.000 0.000 0.140\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn3Au12.\nThe XRD pattern shows main peaks at: 34.1\u00b0(0.13), 34.6\u00b0(0.27), 37.9\u00b0(0.41), 39.2\u00b0(0.6), 39.7\u00b0(1.0), 52.3\u00b0(0.18), 61.4\u00b0(0.21), 69.7\u00b0(0.21), 74.5\u00b0(0.23), 75.0\u00b0(0.08), 81.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178255", "output": "4.74 5.26 11.90\n90 90 90\nZn 0.750 0.325 0.375\nIn 0.750 0.337 0.875\nIn 0.250 0.669 0.127\nIn 0.250 0.669 0.623\nAu 0.250 0.642 0.375\nAu 0.250 0.671 0.875\nAu 0.750 0.336 0.135\nAu 0.750 0.336 0.615\nAu 0.750 0.833 0.496\nAu 0.750 0.840 0.003\nAu 0.750 0.833 0.254\nAu 0.750 0.840 0.747\nAu 0.250 0.161 0.494\nAu 0.250 0.172 0.002\nAu 0.250 0.161 0.256\nAu 0.250 0.172 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Bi.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.05), 22.2\u00b0(0.15), 34.3\u00b0(1.0), 37.4\u00b0(0.21), 40.9\u00b0(0.33), 47.0\u00b0(0.05), 56.6\u00b0(0.25), 59.2\u00b0(0.1), 65.5\u00b0(0.15), 70.2\u00b0(0.24), 72.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185715", "output": "4.41 4.41 5.73\n112 112 90\nZr 0.250 0.750 0.500\nZr 0.750 0.250 0.500\nZr 0.500 0.500 -0.000\nBi 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2GeSe.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.08), 31.2\u00b0(1.0), 44.7\u00b0(0.17), 55.6\u00b0(0.36), 65.1\u00b0(0.12), 74.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182466", "output": "5.73 5.73 5.73\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nGe 0.500 0.500 0.500\nSe -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaBr.\nThe XRD pattern shows main peaks at: 20.1\u00b0(1.0), 24.3\u00b0(0.71), 31.7\u00b0(0.62), 35.2\u00b0(0.81), 40.9\u00b0(0.15), 43.2\u00b0(0.9), 48.1\u00b0(0.2), 49.8\u00b0(0.09), 54.2\u00b0(0.14), 62.4\u00b0(0.3), 63.1\u00b0(0.13), 68.7\u00b0(0.23), 79.6\u00b0(0.15), 84.4\u00b0(0.13), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179486", "output": "5.10 5.10 3.67\n90 90 120\nLa -0.000 -0.000 0.000\nBr 0.333 0.667 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.46), 31.5\u00b0(1.0), 38.8\u00b0(0.14), 45.2\u00b0(0.16), 50.8\u00b0(0.2), 56.1\u00b0(0.38), 65.8\u00b0(0.11), 70.3\u00b0(0.1), 74.7\u00b0(0.14), 79.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128923", "output": "4.02 4.02 4.02\n90 90 90\nBa 0.500 0.500 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSb2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.65), 17.1\u00b0(0.26), 18.4\u00b0(0.42), 25.2\u00b0(0.14), 27.4\u00b0(0.17), 28.1\u00b0(1.0), 29.1\u00b0(0.57), 30.3\u00b0(0.86), 33.1\u00b0(0.48), 38.3\u00b0(0.14), 39.1\u00b0(0.21), 39.5\u00b0(0.22), 41.0\u00b0(0.35), 41.9\u00b0(0.27), 43.9\u00b0(0.15), 44.8\u00b0(0.27), 47.6\u00b0(0.12), 51.8\u00b0(0.25), 58.6\u00b0(0.16), 58.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4038", "output": "4.31 7.08 7.40\n93 106 90\nK 0.633 0.631 0.267\nK 0.367 0.369 0.733\nSb 0.313 0.867 0.627\nSb 0.687 0.133 0.373\nSb 0.051 0.187 0.103\nSb 0.949 0.813 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMg7.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.36), 19.2\u00b0(0.19), 27.3\u00b0(0.15), 32.1\u00b0(0.21), 33.6\u00b0(1.0), 38.9\u00b0(0.5), 42.6\u00b0(0.1), 43.8\u00b0(0.08), 48.2\u00b0(0.07), 51.3\u00b0(0.07), 56.2\u00b0(0.32), 59.1\u00b0(0.07), 67.1\u00b0(0.41), 70.5\u00b0(0.11), 83.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91705", "output": "6.54 6.54 6.54\n60 60 60\nY 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nMg 0.500 -0.000 0.000\nMg 0.500 -0.000 0.500\nMg 0.500 0.500 0.000\nMg -0.000 0.500 0.500\nMg -0.000 0.500 0.000\nMg -0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPrO3.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 39.3\u00b0(0.3), 48.7\u00b0(0.45), 56.8\u00b0(0.19), 64.3\u00b0(0.2), 71.3\u00b0(0.07), 78.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15445", "output": "4.58 4.58 4.58\n90 90 90\nBa 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAgO3.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 44.4\u00b0(0.29), 55.2\u00b0(0.38), 64.6\u00b0(0.16), 73.4\u00b0(0.16), 81.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92757", "output": "4.08 4.08 4.08\n90 90 90\nLa 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2AgN3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.73), 25.8\u00b0(0.42), 32.5\u00b0(0.63), 36.2\u00b0(0.53), 37.2\u00b0(1.0), 37.7\u00b0(0.21), 41.0\u00b0(0.4), 41.8\u00b0(0.49), 49.4\u00b0(0.31), 53.3\u00b0(0.1), 53.9\u00b0(0.16), 57.6\u00b0(0.19), 58.0\u00b0(0.12), 60.8\u00b0(0.11), 65.8\u00b0(0.31), 67.4\u00b0(0.07), 70.0\u00b0(0.17), 70.3\u00b0(0.13), 70.9\u00b0(0.27), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142019", "output": "5.52 5.55 4.96\n90 90 120\nSi 0.343 0.322 0.491\nSi 0.657 0.979 0.491\nSi 0.657 0.678 0.991\nSi 0.343 0.021 0.991\nAg 0.000 0.632 0.495\nAg -0.000 0.368 0.995\nN 0.431 0.346 0.839\nN 0.569 0.916 0.839\nN 0.569 0.654 0.339\nN 0.431 0.084 0.339\nN 0.000 0.782 0.932\nN 1.000 0.218 0.432"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2PbO4.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.26), 19.7\u00b0(0.68), 20.8\u00b0(0.2), 21.8\u00b0(0.24), 28.4\u00b0(0.47), 28.9\u00b0(1.0), 33.8\u00b0(0.34), 34.9\u00b0(0.19), 35.5\u00b0(0.14), 40.1\u00b0(0.41), 41.0\u00b0(0.15), 42.4\u00b0(0.13), 45.6\u00b0(0.29), 47.2\u00b0(0.2), 53.6\u00b0(0.12), 54.4\u00b0(0.12), 55.3\u00b0(0.13), 57.7\u00b0(0.09), 58.9\u00b0(0.18), 59.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12398", "output": "5.14 5.30 8.53\n90 90 119\nAl 0.640 0.345 0.446\nAl 0.296 0.655 0.554\nAl 0.640 0.345 0.054\nAl 0.296 0.655 0.946\nPb 0.028 0.054 0.250\nPb 0.974 0.946 0.750\nO 0.538 0.376 0.250\nO 0.163 0.624 0.750\nO 0.354 -0.000 0.500\nO 0.354 -0.000 0.000\nO 0.001 0.378 0.445\nO 0.622 0.622 0.555\nO 0.622 0.622 0.945\nO 0.001 0.378 0.055"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH6C5O4.\nThe XRD pattern shows main peaks at: 10.5\u00b0(1.0), 20.9\u00b0(0.1), 22.4\u00b0(0.27), 24.3\u00b0(0.1), 26.3\u00b0(0.24), 27.7\u00b0(0.17), 28.4\u00b0(0.3), 31.1\u00b0(0.07), 33.9\u00b0(0.19), 36.4\u00b0(0.06), 37.7\u00b0(0.08), 38.8\u00b0(0.06), 41.2\u00b0(0.07), 41.7\u00b0(0.08), 46.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103909", "output": "3.85 4.55 8.51\n85 93 70\nZn 0.834 0.840 0.757\nH -0.099 0.486 0.376\nH 0.358 0.465 0.431\nH 0.155 0.019 0.217\nH 0.007 0.583 0.094\nH 0.608 0.005 0.273\nH 0.466 0.548 0.139\nC 0.215 0.101 0.541\nC 0.187 0.324 0.397\nC 0.321 0.164 0.249\nC 0.287 0.410 0.111\nC 0.394 0.292 0.954\nO -0.045 0.175 0.632\nO 0.500 0.851 0.568\nO 0.618 0.011 0.953\nO 0.279 0.476 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er4ThCN4.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 36.3\u00b0(0.66), 52.3\u00b0(0.22), 62.2\u00b0(0.3), 85.5\u00b0(0.06), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111072", "output": "12.61 12.61 12.61\n164 164 22\nEr 0.893 0.893 -0.000\nEr 0.298 0.298 -0.000\nEr 0.702 0.702 -0.000\nEr 0.107 0.107 -0.000\nTh 0.500 0.500 -0.000\nC 0.000 0.000 0.000\nN 0.396 0.396 0.000\nN 0.799 0.799 -0.000\nN 0.201 0.201 -0.000\nN 0.604 0.604 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Dy.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 34.6\u00b0(0.48), 49.8\u00b0(0.37), 59.2\u00b0(0.43), 62.1\u00b0(0.13), 73.1\u00b0(0.06), 80.9\u00b0(0.18), 83.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128328", "output": "5.18 5.18 5.18\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nDy 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl4Br3Cl.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.28), 32.1\u00b0(1.0), 39.5\u00b0(0.09), 46.0\u00b0(0.13), 51.8\u00b0(0.09), 57.1\u00b0(0.26), 76.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99500", "output": "3.95 3.95 15.79\n90 90 90\nTl 0.000 0.000 0.882\nTl 0.000 0.000 0.118\nTl 0.000 0.000 0.373\nTl 0.000 0.000 0.627\nBr 0.500 0.500 0.246\nBr 0.500 0.500 0.500\nBr 0.500 0.500 0.754\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2AsIr.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.09), 28.3\u00b0(0.07), 40.5\u00b0(1.0), 47.9\u00b0(0.05), 58.6\u00b0(0.17), 73.6\u00b0(0.33), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75766", "output": "4.46 4.46 4.46\n60 60 60\nMo 0.000 0.000 0.000\nMo 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaIO3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.77), 22.0\u00b0(0.3), 28.0\u00b0(0.31), 30.5\u00b0(1.0), 31.2\u00b0(0.21), 35.9\u00b0(0.21), 38.5\u00b0(0.11), 42.4\u00b0(0.23), 44.8\u00b0(0.09), 48.3\u00b0(0.12), 49.9\u00b0(0.14), 51.1\u00b0(0.3), 53.7\u00b0(0.13), 55.1\u00b0(0.24), 55.6\u00b0(0.08), 63.4\u00b0(0.13), 65.8\u00b0(0.09), 67.2\u00b0(0.06), 70.2\u00b0(0.08), 84.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55605", "output": "5.73 6.38 8.08\n90 90 90\nNa 0.500 0.000 0.000\nNa 0.000 0.500 0.000\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nI 0.011 0.007 0.250\nI 0.511 0.493 0.750\nI 0.489 0.507 0.250\nI 0.989 0.993 0.750\nO 0.207 0.405 0.750\nO 0.707 0.095 0.250\nO 0.139 0.165 0.082\nO 0.639 0.335 0.918\nO 0.361 0.665 0.418\nO 0.639 0.335 0.582\nO 0.861 0.835 0.918\nO 0.361 0.665 0.082\nO 0.793 0.595 0.250\nO 0.139 0.165 0.418\nO 0.861 0.835 0.582\nO 0.293 0.905 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdSn2.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.05), 24.9\u00b0(0.07), 31.2\u00b0(0.71), 32.1\u00b0(1.0), 41.8\u00b0(0.09), 44.7\u00b0(0.25), 47.7\u00b0(0.08), 56.1\u00b0(0.4), 57.9\u00b0(0.11), 62.9\u00b0(0.05), 65.1\u00b0(0.12), 67.2\u00b0(0.06), 74.0\u00b0(0.12), 74.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182423", "output": "4.05 4.05 7.67\n90 90 90\nBa 0.500 0.500 0.632\nCd 0.000 0.000 0.921\nSn 0.000 -0.000 0.321\nSn 0.500 0.500 0.136"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSm2Se3.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.13), 19.3\u00b0(0.08), 30.3\u00b0(1.0), 43.5\u00b0(0.43), 53.9\u00b0(0.11), 71.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169237", "output": "8.35 12.57 7.27\n29 54 59\nNa 0.000 0.336 0.997\nNa 0.500 0.664 0.003\nSm 0.000 0.998 0.003\nSm -0.000 0.667 -0.000\nSm 0.500 0.333 0.000\nSm 0.500 0.002 0.997\nSe 0.248 0.333 0.501\nSe 0.252 0.667 0.499\nSe 0.752 0.333 0.500\nSe 0.250 0.000 0.500\nSe 0.748 0.667 0.500\nSe 0.750 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3NbO6.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 41.7\u00b0(0.33), 51.6\u00b0(0.39), 60.4\u00b0(0.22), 68.4\u00b0(0.19), 76.0\u00b0(0.07), 83.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110510", "output": "6.13 6.13 6.13\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nNb 0.000 0.000 0.000\nO 0.770 0.230 0.230\nO 0.230 0.770 0.770\nO 0.230 0.770 0.230\nO 0.770 0.230 0.770\nO 0.230 0.230 0.770\nO 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu6Te6S.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.08), 28.6\u00b0(1.0), 31.5\u00b0(0.45), 41.1\u00b0(0.12), 44.9\u00b0(0.14), 45.3\u00b0(0.16), 46.8\u00b0(0.3), 47.3\u00b0(0.2), 48.5\u00b0(0.16), 49.0\u00b0(0.39), 52.1\u00b0(0.08), 52.9\u00b0(0.09), 69.9\u00b0(0.07), 70.6\u00b0(0.07), 72.3\u00b0(0.05), 73.3\u00b0(0.09), 73.7\u00b0(0.08), 85.1\u00b0(0.06), 86.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146225", "output": "6.95 6.92 7.02\n89 90 90\nBa 0.499 0.500 0.500\nCu 0.192 0.190 0.197\nCu 0.192 0.810 0.803\nCu 0.811 0.183 0.813\nCu 0.811 0.817 0.187\nCu 0.803 0.786 0.806\nCu 0.803 0.214 0.194\nTe 0.292 -0.000 0.500\nTe 0.705 -0.000 0.500\nTe 0.493 0.291 0.997\nTe 0.493 0.709 0.003\nTe 0.005 0.488 0.706\nTe 0.005 0.512 0.294\nS 0.009 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTl2Pd.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.68), 17.7\u00b0(0.23), 20.9\u00b0(0.2), 29.1\u00b0(1.0), 29.9\u00b0(0.96), 30.5\u00b0(0.37), 31.1\u00b0(0.38), 35.1\u00b0(0.43), 35.8\u00b0(0.41), 36.3\u00b0(0.79), 38.5\u00b0(0.87), 40.0\u00b0(0.49), 48.7\u00b0(0.25), 51.1\u00b0(0.17), 53.1\u00b0(0.3), 54.2\u00b0(0.25), 54.7\u00b0(0.25), 55.2\u00b0(0.23), 64.8\u00b0(0.21), 71.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156202", "output": "4.51 6.66 8.40\n90 90 109\nRb 0.550 0.099 0.250\nRb 0.450 0.901 0.750\nTl 0.841 0.682 0.052\nTl 0.841 0.682 0.448\nTl 0.159 0.318 0.552\nTl 0.159 0.318 0.948\nPd 0.277 0.555 0.250\nPd 0.723 0.445 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3NdTi2Nb2O12.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.19), 16.0\u00b0(0.14), 19.7\u00b0(0.3), 22.8\u00b0(0.17), 25.5\u00b0(0.18), 28.0\u00b0(0.05), 32.4\u00b0(1.0), 38.3\u00b0(0.07), 46.5\u00b0(0.48), 57.7\u00b0(0.24), 58.1\u00b0(0.27), 67.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137678", "output": "5.48 5.55 7.81\n89 89 90\nNa 0.505 0.514 0.748\nNa -0.001 0.006 0.751\nNa 0.511 0.462 0.250\nNd 0.993 0.955 0.250\nTi 0.498 0.984 0.006\nTi 0.012 0.483 0.499\nNb 0.500 0.991 0.512\nNb 0.009 0.484 0.987\nO 0.716 0.727 0.450\nO 0.790 0.213 0.039\nO 0.713 0.730 0.049\nO 0.794 0.218 0.462\nO 0.287 0.299 0.537\nO 0.927 0.505 0.746\nO 0.071 0.515 0.252\nO 0.423 0.032 0.247\nO 0.196 0.803 0.522\nO 0.565 0.977 0.754\nO 0.202 0.807 0.979\nO 0.293 0.294 0.959"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgAu.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.86), 25.5\u00b0(0.61), 32.2\u00b0(0.5), 35.1\u00b0(1.0), 41.5\u00b0(0.45), 42.7\u00b0(0.57), 43.8\u00b0(0.23), 48.4\u00b0(0.2), 50.4\u00b0(0.25), 55.5\u00b0(0.17), 62.0\u00b0(0.31), 65.6\u00b0(0.17), 66.5\u00b0(0.29), 67.3\u00b0(0.17), 74.8\u00b0(0.11), 76.6\u00b0(0.12), 82.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110902", "output": "7.53 7.53 4.13\n90 90 120\nY 0.589 0.000 0.000\nY 0.000 0.589 0.000\nY 0.411 0.411 0.000\nMg 0.247 -0.000 0.500\nMg -0.000 0.247 0.500\nMg 0.753 0.753 0.500\nAu 0.333 0.667 0.500\nAu 0.667 0.333 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTaRu2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.2), 34.6\u00b0(0.11), 40.1\u00b0(1.0), 45.1\u00b0(0.05), 54.0\u00b0(0.06), 58.0\u00b0(0.13), 72.9\u00b0(0.31), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194411", "output": "4.50 4.50 3.17\n90 90 90\nSc 0.500 0.000 0.500\nRu -0.000 0.000 0.000\nRu 0.500 0.500 0.000\nTa 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAg3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.13), 36.1\u00b0(1.0), 37.3\u00b0(0.45), 43.8\u00b0(0.05), 50.1\u00b0(0.09), 53.8\u00b0(0.16), 64.1\u00b0(0.18), 66.5\u00b0(0.32), 76.6\u00b0(0.11), 84.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37409", "output": "4.99 4.99 4.99\n122 122 86\nU 0.000 0.000 0.000\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSO.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 18.6\u00b0(0.42), 19.0\u00b0(0.17), 23.0\u00b0(0.54), 27.0\u00b0(0.2), 30.3\u00b0(0.15), 33.0\u00b0(0.23), 35.8\u00b0(0.2), 37.8\u00b0(0.06), 40.3\u00b0(0.11), 41.0\u00b0(0.09), 43.3\u00b0(0.12), 45.4\u00b0(0.13), 47.0\u00b0(0.07), 47.5\u00b0(0.14), 49.1\u00b0(0.07), 49.8\u00b0(0.07), 53.6\u00b0(0.11), 57.0\u00b0(0.06), 58.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114379", "output": "6.60 6.60 4.76\n90 90 90\nY -0.049 -0.049 0.000\nS -0.003 0.324 0.000\nO 0.278 -0.003 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MgCl4.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.23), 29.7\u00b0(0.46), 30.0\u00b0(0.48), 34.6\u00b0(1.0), 49.3\u00b0(0.12), 49.7\u00b0(0.47), 58.8\u00b0(0.09), 59.3\u00b0(0.09), 61.6\u00b0(0.1), 62.3\u00b0(0.1), 72.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31201", "output": "7.34 7.34 7.28\n60 60 60\nLi 0.111 0.111 0.139\nLi 0.500 0.500 0.000\nLi 0.500 0.500 0.500\nLi 0.889 0.889 0.861\nMg -0.000 0.500 0.500\nMg 0.500 0.000 0.500\nCl 0.252 0.252 0.260\nCl 0.252 0.252 0.736\nCl 0.253 0.724 0.262\nCl 0.724 0.253 0.262\nCl 0.276 0.747 0.738\nCl 0.747 0.276 0.738\nCl 0.748 0.748 0.264\nCl 0.748 0.748 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CoSO3.\nThe XRD pattern shows main peaks at: 6.5\u00b0(0.06), 13.1\u00b0(0.26), 23.6\u00b0(0.05), 26.4\u00b0(0.13), 30.2\u00b0(0.61), 32.2\u00b0(1.0), 35.0\u00b0(0.43), 40.5\u00b0(0.34), 42.1\u00b0(0.37), 46.1\u00b0(0.5), 53.9\u00b0(0.07), 56.1\u00b0(0.22), 59.2\u00b0(0.18), 63.1\u00b0(0.16), 67.3\u00b0(0.16), 76.6\u00b0(0.16), 82.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9495", "output": "3.93 3.93 13.50\n90 90 90\nSr 0.000 0.500 0.141\nSr 0.500 0.000 0.859\nSr 0.000 0.500 0.401\nSr 0.500 0.000 0.599\nCo 0.500 0.000 0.274\nCo 0.000 0.500 0.726\nS 0.500 0.000 0.092\nS 0.000 0.500 0.908\nO 0.000 0.000 0.271\nO 0.500 0.500 0.271\nO 0.500 0.500 0.729\nO 0.000 0.000 0.729\nO 0.500 0.000 0.417\nO 0.000 0.500 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaB2H8.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.08), 23.1\u00b0(0.07), 24.2\u00b0(0.45), 28.0\u00b0(1.0), 40.1\u00b0(0.51), 47.4\u00b0(0.29), 49.6\u00b0(0.17), 58.0\u00b0(0.09), 65.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86714", "output": "7.77 7.77 7.77\n33 33 33\nK 0.353 0.353 0.353\nNa 0.857 0.857 0.857\nB 0.593 0.593 0.593\nB 0.103 0.103 0.103\nH 0.375 0.859 0.128\nH 0.537 0.537 0.537\nH 0.859 0.128 0.375\nH 0.759 0.316 0.761\nH 0.128 0.375 0.859\nH 0.047 0.047 0.047\nH 0.316 0.761 0.759\nH 0.761 0.759 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuInRh2.\nThe XRD pattern shows main peaks at: 38.9\u00b0(1.0), 56.2\u00b0(0.16), 70.4\u00b0(0.33), 83.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39810", "output": "4.63 4.63 4.63\n60 60 60\nLu 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2VRu.\nThe XRD pattern shows main peaks at: 16.6\u00b0(1.0), 30.6\u00b0(0.12), 35.0\u00b0(0.62), 43.9\u00b0(0.39), 46.1\u00b0(0.71), 47.2\u00b0(0.28), 51.4\u00b0(0.06), 61.1\u00b0(0.12), 63.8\u00b0(0.12), 66.4\u00b0(0.1), 69.9\u00b0(0.08), 74.9\u00b0(0.14), 82.2\u00b0(0.24), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67418", "output": "2.92 2.92 5.33\n90 90 90\nBe 0.000 0.000 0.031\nBe 0.500 0.500 0.231\nV 0.500 0.500 0.744\nRu 0.000 0.000 0.494"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Be.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.16), 28.1\u00b0(0.09), 38.4\u00b0(1.0), 43.8\u00b0(0.13), 45.1\u00b0(0.2), 48.5\u00b0(0.06), 52.8\u00b0(0.05), 58.1\u00b0(0.05), 62.0\u00b0(0.07), 64.6\u00b0(0.13), 75.5\u00b0(0.07), 76.9\u00b0(0.11), 78.9\u00b0(0.09), 85.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193101", "output": "4.13 4.95 4.95\n79 65 65\nBe 0.750 -0.000 -0.000\nBe 0.250 0.000 0.000\nTi 0.153 0.193 0.500\nTi 0.347 0.500 0.807\nTi 0.653 0.500 0.193\nTi 0.847 0.807 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHRh3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.1), 31.9\u00b0(0.07), 39.3\u00b0(1.0), 45.7\u00b0(0.49), 66.6\u00b0(0.3), 80.2\u00b0(0.35), 84.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188024", "output": "3.97 3.97 3.97\n90 90 90\nSc 0.500 0.500 0.500\nH 0.000 0.000 0.000\nRh 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnVNi.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.34), 32.8\u00b0(0.18), 47.1\u00b0(1.0), 55.8\u00b0(0.12), 68.8\u00b0(0.14), 87.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51296", "output": "3.86 3.86 3.86\n60 60 60\nMn 0.250 0.250 0.250\nV 0.500 0.500 0.500\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScAs2O7.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.15), 18.6\u00b0(0.34), 20.6\u00b0(0.71), 22.6\u00b0(0.15), 26.9\u00b0(0.26), 27.6\u00b0(0.87), 27.9\u00b0(1.0), 28.8\u00b0(0.8), 34.2\u00b0(0.32), 35.7\u00b0(0.3), 38.3\u00b0(0.12), 42.0\u00b0(0.18), 44.7\u00b0(0.17), 46.3\u00b0(0.41), 50.7\u00b0(0.19), 51.7\u00b0(0.15), 54.4\u00b0(0.28), 58.4\u00b0(0.1), 59.7\u00b0(0.21), 65.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26410", "output": "4.92 5.49 5.49\n103 98 98\nLi 0.500 0.248 0.752\nSc 0.500 0.629 0.371\nAs 0.909 0.181 0.254\nAs 0.091 0.746 0.819\nO 0.221 0.336 0.449\nO 0.752 0.963 0.386\nO -0.000 0.040 0.960\nO 0.317 0.862 0.646\nO 0.683 0.354 0.138\nO 0.779 0.551 0.664\nO 0.248 0.614 0.037"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ReBr6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.7), 17.1\u00b0(0.64), 28.6\u00b0(0.12), 29.9\u00b0(0.53), 34.7\u00b0(1.0), 38.9\u00b0(0.06), 49.9\u00b0(0.66), 59.3\u00b0(0.06), 62.2\u00b0(0.23), 73.2\u00b0(0.11), 83.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3582", "output": "7.31 7.31 7.31\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nRe 0.000 0.000 0.000\nBr 0.756 0.244 0.244\nBr 0.756 0.756 0.244\nBr 0.756 0.244 0.756\nBr 0.244 0.244 0.756\nBr 0.244 0.756 0.244\nBr 0.244 0.756 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaMg.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 21.1\u00b0(0.22), 30.0\u00b0(0.94), 35.4\u00b0(0.59), 37.0\u00b0(0.07), 43.0\u00b0(0.17), 47.0\u00b0(0.25), 48.3\u00b0(0.09), 53.3\u00b0(0.37), 56.8\u00b0(0.21), 62.4\u00b0(0.11), 65.6\u00b0(0.21), 70.8\u00b0(0.15), 73.8\u00b0(0.08), 81.7\u00b0(0.11), 86.5\u00b0(0.18), 89.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64767", "output": "5.95 5.95 5.95\n60 60 60\nBa 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nMg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtF4.\nThe XRD pattern shows main peaks at: 20.5\u00b0(1.0), 26.5\u00b0(0.55), 33.3\u00b0(0.29), 34.1\u00b0(0.28), 36.7\u00b0(0.15), 37.1\u00b0(0.28), 43.4\u00b0(0.15), 53.5\u00b0(0.15), 54.3\u00b0(0.2), 60.7\u00b0(0.05), 66.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10465", "output": "5.47 5.47 5.61\n105 105 117\nPt 0.755 0.255 0.500\nPt 0.005 0.005 0.000\nF 0.984 0.741 0.170\nF 0.571 0.814 0.830\nF 0.055 0.312 0.328\nF 0.983 0.726 0.672\nF 0.062 0.305 0.828\nF 0.476 0.233 0.172\nF 0.564 0.821 0.330\nF 0.491 0.234 0.670"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2TiCuO6.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.26), 23.7\u00b0(0.18), 25.4\u00b0(0.27), 30.7\u00b0(0.25), 33.0\u00b0(1.0), 38.9\u00b0(0.07), 41.0\u00b0(0.09), 41.5\u00b0(0.07), 42.9\u00b0(0.08), 45.9\u00b0(0.24), 47.8\u00b0(0.17), 48.5\u00b0(0.19), 51.4\u00b0(0.29), 58.4\u00b0(0.1), 58.9\u00b0(0.16), 59.6\u00b0(0.19), 60.4\u00b0(0.08), 63.1\u00b0(0.09), 65.2\u00b0(0.06), 68.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141996", "output": "5.38 5.83 7.52\n90 89 90\nEu 0.482 0.077 0.250\nEu 0.018 0.577 0.250\nEu 0.518 0.923 0.750\nEu 0.982 0.423 0.750\nTi 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.500\nO 0.892 0.963 0.251\nO 0.608 0.463 0.249\nO 0.176 0.294 0.055\nO 0.324 0.794 0.445\nO 0.798 0.674 0.552\nO 0.202 0.326 0.448\nO 0.824 0.706 0.945\nO 0.676 0.206 0.555\nO 0.392 0.537 0.751\nO 0.298 0.826 0.052\nO 0.702 0.174 0.948\nO 0.108 0.037 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 22.0\u00b0(0.23), 22.7\u00b0(0.23), 30.2\u00b0(0.37), 34.4\u00b0(0.29), 35.8\u00b0(0.13), 37.6\u00b0(0.31), 38.1\u00b0(0.1), 41.2\u00b0(0.11), 46.4\u00b0(0.12), 47.5\u00b0(0.18), 51.9\u00b0(0.07), 53.6\u00b0(0.1), 56.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52016", "output": "5.30 5.30 5.30\n68 68 68\nFe 0.280 0.280 0.280\nBi 0.029 0.029 0.029\nO 0.025 0.186 0.593\nO 0.593 0.025 0.186\nO 0.186 0.593 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2BeGa.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.34), 45.0\u00b0(1.0), 53.4\u00b0(0.14), 65.6\u00b0(0.15), 72.3\u00b0(0.06), 83.1\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157495", "output": "4.03 4.03 4.03\n60 60 60\nMn 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nBe 0.250 0.250 0.250\nGa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoPtO2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.53), 29.9\u00b0(0.52), 36.8\u00b0(0.35), 37.8\u00b0(1.0), 41.8\u00b0(0.56), 44.6\u00b0(0.1), 45.6\u00b0(0.07), 51.4\u00b0(0.12), 55.4\u00b0(0.37), 62.2\u00b0(0.06), 64.2\u00b0(0.22), 65.5\u00b0(0.23), 73.7\u00b0(0.22), 78.2\u00b0(0.12), 80.8\u00b0(0.09), 85.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17469", "output": "6.20 6.20 6.20\n26 26 26\nCo 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nO 0.888 0.888 0.888\nO 0.112 0.112 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4NbOs.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.2), 26.7\u00b0(0.08), 38.1\u00b0(0.64), 45.0\u00b0(1.0), 47.1\u00b0(0.16), 68.8\u00b0(0.2), 73.7\u00b0(0.29), 81.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189052", "output": "4.72 4.72 4.72\n60 60 60\nNb 0.250 0.250 0.250\nMn 0.625 0.625 0.126\nMn 0.625 0.126 0.625\nMn 0.625 0.625 0.625\nMn 0.126 0.625 0.625\nOs 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePrO4.\nThe XRD pattern shows main peaks at: 27.6\u00b0(1.0), 32.1\u00b0(0.38), 45.8\u00b0(0.37), 46.2\u00b0(0.35), 54.5\u00b0(0.34), 57.0\u00b0(0.08), 67.1\u00b0(0.11), 73.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108793", "output": "6.79 6.79 6.79\n33 33 33\nCe 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nO 0.631 0.631 0.631\nO 0.119 0.119 0.119\nO 0.881 0.881 0.881\nO 0.369 0.369 0.369"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAl5Rh.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.09), 21.2\u00b0(1.0), 26.4\u00b0(0.21), 30.2\u00b0(0.25), 33.0\u00b0(0.16), 34.1\u00b0(0.59), 40.5\u00b0(0.9), 43.2\u00b0(0.42), 48.6\u00b0(0.23), 51.3\u00b0(0.13), 54.4\u00b0(0.08), 56.2\u00b0(0.28), 59.0\u00b0(0.12), 62.7\u00b0(0.13), 63.5\u00b0(0.1), 71.9\u00b0(0.12), 75.9\u00b0(0.12), 77.4\u00b0(0.28), 87.7\u00b0(0.08), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189506", "output": "4.19 4.19 6.75\n90 90 90\nRh -0.000 -0.000 0.500\nHf -0.000 -0.000 0.000\nAl 0.000 0.500 0.295\nAl -0.000 0.500 0.705\nAl 0.500 -0.000 0.295\nAl 0.500 0.000 0.705\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCrO4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.27), 29.6\u00b0(1.0), 31.6\u00b0(0.15), 35.6\u00b0(0.19), 40.8\u00b0(0.14), 43.9\u00b0(0.06), 47.0\u00b0(0.1), 48.4\u00b0(0.28), 51.3\u00b0(0.11), 55.1\u00b0(0.17), 60.3\u00b0(0.27), 61.5\u00b0(0.11), 77.4\u00b0(0.07), 78.6\u00b0(0.11), 86.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152543", "output": "6.68 6.68 6.68\n135 135 64\nTb 0.375 0.625 0.750\nTb 0.625 0.375 0.250\nCr 0.875 0.125 0.750\nCr 0.125 0.875 0.250\nO 0.938 0.303 0.148\nO 0.655 0.790 0.352\nO 0.303 0.655 0.365\nO 0.790 0.938 0.135\nO 0.062 0.697 0.852\nO 0.345 0.210 0.648\nO 0.697 0.345 0.635\nO 0.210 0.062 0.865"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCd2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 35.4\u00b0(0.78), 49.0\u00b0(0.33), 52.6\u00b0(0.09), 61.9\u00b0(0.3), 63.5\u00b0(0.14), 65.0\u00b0(0.28), 74.8\u00b0(0.09), 86.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78814", "output": "3.48 5.08 5.08\n119 89 90\nPr 0.000 0.000 0.000\nCd 0.500 0.333 0.667\nCd 0.500 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSc2AlC.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.32), 27.0\u00b0(0.13), 33.6\u00b0(1.0), 37.2\u00b0(0.23), 39.8\u00b0(0.39), 42.4\u00b0(0.08), 44.7\u00b0(0.07), 48.7\u00b0(0.06), 55.6\u00b0(0.29), 57.5\u00b0(0.13), 64.8\u00b0(0.15), 68.2\u00b0(0.23), 70.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191215", "output": "4.53 4.53 4.83\n90 90 90\nY 0.000 -0.000 0.500\nSc 0.000 0.500 -0.000\nSc 0.500 -0.000 0.000\nC 0.000 -0.000 0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZnAgP2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.05), 27.8\u00b0(1.0), 36.1\u00b0(0.65), 39.6\u00b0(0.12), 43.1\u00b0(0.46), 47.1\u00b0(0.13), 52.0\u00b0(0.17), 57.4\u00b0(0.16), 59.9\u00b0(0.29), 69.8\u00b0(0.13), 74.3\u00b0(0.16), 78.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110549", "output": "4.20 4.20 6.82\n90 90 120\nPr 0.000 0.000 0.987\nZn 0.667 0.333 0.373\nAg 0.333 0.667 0.639\nP 0.333 0.667 0.252\nP 0.667 0.333 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCu3Te3.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.14), 23.8\u00b0(0.14), 25.3\u00b0(0.13), 27.0\u00b0(1.0), 35.0\u00b0(0.81), 37.7\u00b0(0.13), 38.4\u00b0(0.06), 41.8\u00b0(0.87), 45.6\u00b0(0.56), 50.4\u00b0(0.16), 55.6\u00b0(0.18), 63.6\u00b0(0.12), 76.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139938", "output": "8.26 8.26 8.26\n53 53 53\nSm 0.836 0.836 0.836\nSm 0.164 0.164 0.164\nCu 0.252 0.980 0.641\nCu 0.641 0.252 0.980\nCu 0.980 0.641 0.252\nCu 0.020 0.359 0.748\nCu 0.359 0.748 0.020\nCu 0.748 0.020 0.359\nTe 0.104 0.725 0.423\nTe 0.725 0.423 0.104\nTe 0.423 0.104 0.725\nTe 0.577 0.896 0.275\nTe 0.275 0.577 0.896\nTe 0.896 0.275 0.577"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3HoO3.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.28), 17.3\u00b0(0.69), 27.1\u00b0(1.0), 27.7\u00b0(0.83), 28.4\u00b0(0.18), 28.8\u00b0(0.31), 29.3\u00b0(0.93), 30.5\u00b0(0.31), 31.6\u00b0(0.26), 32.1\u00b0(0.48), 36.4\u00b0(0.44), 37.1\u00b0(0.47), 38.8\u00b0(0.24), 45.8\u00b0(0.17), 50.3\u00b0(0.17), 52.3\u00b0(0.21), 53.0\u00b0(0.14), 54.1\u00b0(0.35), 55.3\u00b0(0.14), 67.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50937", "output": "7.20 7.20 7.16\n85 94 64\nRb 0.361 0.639 0.639\nRb 0.799 0.799 0.500\nRb 0.201 0.201 0.500\nRb 0.259 0.259 0.000\nRb 0.741 0.741 0.000\nRb 0.639 0.361 0.361\nHo 0.181 0.819 0.146\nHo 0.819 0.181 0.854\nO 0.098 0.902 0.837\nO 0.169 0.549 0.268\nO 0.451 0.831 0.268\nO 0.549 0.169 0.732\nO 0.831 0.451 0.732\nO 0.902 0.098 0.163"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2HgTe.\nThe XRD pattern shows main peaks at: 28.0\u00b0(1.0), 40.0\u00b0(0.78), 49.5\u00b0(0.3), 57.8\u00b0(0.09), 65.4\u00b0(0.26), 72.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80575", "output": "12.74 7.13 7.13\n36 26 26\nTl 0.752 0.000 0.000\nTl 0.248 -0.000 -0.000\nHg 0.500 -0.000 -0.000\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSr2Nb3O10.\nThe XRD pattern shows main peaks at: 5.8\u00b0(0.43), 23.2\u00b0(0.08), 25.2\u00b0(0.07), 28.4\u00b0(1.0), 31.8\u00b0(0.48), 32.4\u00b0(0.16), 45.6\u00b0(0.3), 54.6\u00b0(0.3), 57.0\u00b0(0.07), 66.4\u00b0(0.1), 73.7\u00b0(0.06), 75.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12445", "output": "3.98 3.98 15.33\n90 90 90\nRb 0.500 0.500 0.500\nSr 0.500 0.500 0.146\nSr 0.500 0.500 0.854\nNb 0.000 0.000 0.000\nNb 0.000 0.000 0.287\nNb 0.000 0.000 0.713\nO 0.000 0.000 0.596\nO 0.000 0.000 0.404\nO 0.500 0.000 0.741\nO 0.000 0.500 0.741\nO 0.500 0.000 0.259\nO 0.000 0.500 0.259\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000\nO 0.000 0.000 0.129\nO 0.000 0.000 0.871"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2SnSe3S.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 45.1\u00b0(0.61), 53.5\u00b0(0.35), 65.8\u00b0(0.11), 83.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176356", "output": "5.68 5.68 6.95\n66 66 90\nZn 0.012 0.012 0.989\nCu 0.258 0.729 0.511\nCu 0.729 0.258 0.511\nSn 0.497 0.497 0.996\nSe 0.897 0.897 0.722\nSe 0.627 0.104 0.268\nSe 0.104 0.627 0.268\nS 0.375 0.375 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCd3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.1), 23.4\u00b0(0.07), 26.7\u00b0(0.05), 30.9\u00b0(0.27), 35.7\u00b0(1.0), 47.8\u00b0(0.14), 55.0\u00b0(0.18), 63.9\u00b0(0.18), 67.2\u00b0(0.26), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105729", "output": "6.68 6.68 5.06\n90 90 120\nCa 0.333 0.667 0.750\nCa 0.667 0.333 0.250\nCd 0.160 0.321 0.250\nCd 0.679 0.840 0.250\nCd 0.160 0.840 0.250\nCd 0.840 0.679 0.750\nCd 0.321 0.160 0.750\nCd 0.840 0.160 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdHgPb.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.33), 24.8\u00b0(0.08), 35.3\u00b0(1.0), 41.7\u00b0(0.17), 50.8\u00b0(0.18), 55.7\u00b0(0.08), 63.4\u00b0(0.34), 67.7\u00b0(0.06), 74.7\u00b0(0.11), 78.7\u00b0(0.06), 85.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156417", "output": "5.09 5.09 5.09\n60 60 60\nNd 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 23.5\u00b0(0.56), 25.0\u00b0(0.48), 25.8\u00b0(0.42), 30.3\u00b0(0.6), 34.5\u00b0(0.29), 35.1\u00b0(0.31), 36.5\u00b0(0.23), 38.1\u00b0(0.2), 43.8\u00b0(0.31), 45.3\u00b0(0.33), 48.0\u00b0(0.23), 52.1\u00b0(0.16), 54.1\u00b0(0.16), 54.9\u00b0(0.16), 55.3\u00b0(0.15), 57.1\u00b0(0.13), 58.7\u00b0(0.11), 59.3\u00b0(0.16), 61.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11572", "output": "5.36 5.36 5.13\n106 106 89\nBi -0.001 0.501 0.001\nBi 0.498 0.002 0.001\nF 0.771 0.738 0.762\nF 0.763 0.730 0.241\nF 0.368 0.405 0.243\nF 0.238 0.869 0.257\nF 0.096 0.132 0.759\nF 0.235 0.601 0.760\nF 0.632 0.263 0.746\nF 0.899 0.266 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBa3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 27.2\u00b0(0.19), 28.4\u00b0(0.34), 39.7\u00b0(0.26), 40.6\u00b0(0.13), 46.3\u00b0(0.16), 47.8\u00b0(0.31), 49.5\u00b0(0.13), 63.2\u00b0(0.13), 64.5\u00b0(0.06), 65.9\u00b0(0.06), 66.5\u00b0(0.05), 73.3\u00b0(0.09), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38355", "output": "7.92 7.92 7.92\n133 133 68\nRb 0.000 0.000 0.000\nBa 0.750 0.250 0.500\nBa 0.250 0.750 0.500\nBa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAgO.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.83), 27.9\u00b0(0.31), 29.1\u00b0(1.0), 32.3\u00b0(0.5), 40.7\u00b0(0.45), 41.5\u00b0(0.36), 42.4\u00b0(0.15), 44.0\u00b0(0.21), 50.8\u00b0(0.23), 52.2\u00b0(0.32), 60.2\u00b0(0.12), 60.9\u00b0(0.18), 62.1\u00b0(0.07), 67.6\u00b0(0.09), 68.2\u00b0(0.16), 70.0\u00b0(0.1), 75.2\u00b0(0.13), 76.4\u00b0(0.09), 81.5\u00b0(0.07), 83.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114103", "output": "3.07 3.07 6.40\n90 90 90\nMg 0.000 0.000 -0.013\nAg 0.000 0.000 0.388\nO 0.000 0.000 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaPrTeO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(1.0), 19.7\u00b0(0.68), 25.1\u00b0(0.14), 31.2\u00b0(0.34), 32.2\u00b0(0.92), 33.3\u00b0(0.1), 37.2\u00b0(0.23), 37.9\u00b0(0.44), 45.6\u00b0(0.42), 46.4\u00b0(0.26), 47.1\u00b0(0.15), 50.0\u00b0(0.08), 50.9\u00b0(0.1), 52.0\u00b0(0.17), 56.1\u00b0(0.15), 57.0\u00b0(0.16), 57.4\u00b0(0.28), 57.8\u00b0(0.18), 66.8\u00b0(0.11), 76.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59282", "output": "5.53 5.73 9.54\n90 124 90\nLi 0.500 0.264 0.002\nLi 0.500 0.736 0.502\nCa 0.263 0.695 0.750\nCa 0.263 0.305 0.250\nPr 0.734 0.192 0.748\nPr 0.734 0.808 0.248\nTe 0.999 0.744 0.999\nTe 0.999 0.256 0.499\nO 0.669 0.065 0.454\nO 0.330 0.555 0.045\nO 0.763 0.536 0.451\nO 0.149 0.284 0.740\nO 0.855 0.224 0.260\nO 0.763 0.464 0.951\nO 0.669 0.935 0.954\nO 0.330 0.445 0.545\nO 0.236 0.028 0.051\nO 0.149 0.716 0.240\nO 0.236 0.972 0.551\nO 0.855 0.776 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcNb.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.19), 33.1\u00b0(1.0), 40.9\u00b0(0.07), 47.6\u00b0(0.19), 53.6\u00b0(0.09), 59.2\u00b0(0.42), 69.6\u00b0(0.12), 79.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129323", "output": "3.82 3.82 3.82\n90 90 90\nAc 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeSn4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.87), 35.1\u00b0(1.0), 36.7\u00b0(0.88), 42.6\u00b0(0.31), 46.7\u00b0(0.25), 56.4\u00b0(0.34), 61.9\u00b0(0.36), 65.1\u00b0(0.19), 73.2\u00b0(0.12), 74.2\u00b0(0.35), 78.1\u00b0(0.08), 81.0\u00b0(0.11), 88.6\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65204", "output": "6.00 6.00 6.00\n60 60 60\nTi 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nSn 0.125 0.625 0.625\nSn 0.625 0.625 0.625\nSn 0.625 0.125 0.625\nSn 0.625 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3InN.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 38.7\u00b0(0.5), 55.8\u00b0(0.37), 66.6\u00b0(0.41), 70.0\u00b0(0.12), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92774", "output": "4.66 4.66 4.66\n90 90 90\nLu 0.500 0.500 0.000\nLu 0.000 0.500 0.500\nLu 0.500 0.000 0.500\nIn 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbPt2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.24), 31.8\u00b0(0.44), 34.3\u00b0(0.35), 38.2\u00b0(0.22), 41.0\u00b0(1.0), 45.6\u00b0(0.48), 50.5\u00b0(0.12), 51.7\u00b0(0.05), 52.8\u00b0(0.14), 60.9\u00b0(0.25), 66.4\u00b0(0.16), 71.3\u00b0(0.08), 72.2\u00b0(0.05), 75.1\u00b0(0.2), 76.9\u00b0(0.07), 79.3\u00b0(0.11), 81.1\u00b0(0.29), 83.9\u00b0(0.06), 87.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189998", "output": "2.81 2.81 7.08\n90 90 90\nBe 0.500 0.500 -0.000\nNb 0.500 0.500 0.500\nPt -0.000 0.000 0.794\nPt 0.000 -0.000 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYSb2.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 32.2\u00b0(0.48), 43.4\u00b0(0.11), 46.1\u00b0(0.18), 55.0\u00b0(0.2), 56.8\u00b0(0.38), 65.2\u00b0(0.13), 67.3\u00b0(0.06), 72.1\u00b0(0.09), 76.1\u00b0(0.07), 76.5\u00b0(0.07), 83.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65696", "output": "5.57 5.57 4.17\n90 90 90\nBa 0.000 0.000 0.500\nY 0.500 0.500 0.500\nSb 0.500 0.000 0.000\nSb 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3AsN.\nThe XRD pattern shows main peaks at: 33.8\u00b0(0.16), 39.7\u00b0(0.37), 41.0\u00b0(1.0), 45.9\u00b0(0.29), 48.6\u00b0(0.29), 51.8\u00b0(0.15), 54.1\u00b0(0.07), 58.2\u00b0(0.06), 59.9\u00b0(0.12), 69.0\u00b0(0.19), 71.7\u00b0(0.05), 74.8\u00b0(0.07), 75.7\u00b0(0.09), 81.5\u00b0(0.12), 85.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150584", "output": "5.45 5.45 5.45\n121 121 86\nCr 0.322 0.178 0.500\nCr 0.678 0.822 0.500\nCr 0.822 0.322 0.144\nCr 0.178 0.678 0.856\nCr 0.750 0.750 0.000\nCr 0.250 0.250 0.000\nAs 0.250 0.750 0.500\nAs 0.750 0.250 0.500\nN 0.000 0.000 0.000\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP2Pt.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.18), 23.1\u00b0(0.15), 28.4\u00b0(1.0), 32.9\u00b0(0.2), 36.9\u00b0(0.09), 40.7\u00b0(0.07), 47.3\u00b0(0.41), 56.0\u00b0(0.31), 58.8\u00b0(0.08), 68.9\u00b0(0.06), 76.4\u00b0(0.13), 78.5\u00b0(0.05), 87.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186523", "output": "3.85 3.85 5.41\n90 90 90\nGa 0.500 0.500 0.500\nP 0.500 0.000 0.760\nP -0.000 0.500 0.240\nPt 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2W.\nThe XRD pattern shows main peaks at: 24.4\u00b0(1.0), 40.5\u00b0(0.93), 47.8\u00b0(0.64), 58.5\u00b0(0.14), 64.4\u00b0(0.24), 73.6\u00b0(0.35), 87.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192935", "output": "4.46 4.46 4.46\n60 59 59\nBe 0.125 0.625 0.625\nBe 0.625 0.125 0.625\nBe 0.625 0.625 0.625\nBe 0.625 0.625 0.125\nW -0.000 0.000 0.000\nW 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeRu4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.94), 41.7\u00b0(1.0), 43.6\u00b0(0.76), 50.8\u00b0(0.29), 55.8\u00b0(0.21), 67.8\u00b0(0.3), 74.8\u00b0(0.27), 78.8\u00b0(0.15), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65049", "output": "5.08 5.08 5.08\n60 60 60\nSc 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nRu 0.123 0.626 0.626\nRu 0.626 0.626 0.626\nRu 0.626 0.123 0.626\nRu 0.626 0.626 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgPd.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.7), 40.2\u00b0(1.0), 41.3\u00b0(0.68), 48.1\u00b0(0.1), 59.0\u00b0(0.34), 65.2\u00b0(0.07), 67.1\u00b0(0.05), 74.6\u00b0(0.32), 75.4\u00b0(0.11), 81.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182732", "output": "4.37 4.37 2.79\n90 90 120\nLi 0.333 0.667 0.500\nAg -0.000 0.000 -0.000\nPd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCoO3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.18), 26.2\u00b0(0.08), 33.3\u00b0(1.0), 35.2\u00b0(0.05), 41.2\u00b0(0.1), 47.8\u00b0(0.25), 49.3\u00b0(0.08), 55.1\u00b0(0.08), 59.7\u00b0(0.29), 70.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119530", "output": "5.36 5.41 7.59\n90 90 90\nNd 0.009 0.954 0.750\nNd 0.491 0.454 0.750\nNd 0.509 0.546 0.250\nNd 0.991 0.046 0.250\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.000\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.000\nO 0.424 0.990 0.250\nO 0.076 0.490 0.250\nO 0.710 0.289 0.040\nO 0.790 0.789 0.460\nO 0.210 0.211 0.960\nO 0.790 0.789 0.040\nO 0.290 0.711 0.960\nO 0.210 0.211 0.540\nO 0.576 0.010 0.750\nO 0.710 0.289 0.460\nO 0.290 0.711 0.540\nO 0.924 0.510 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiBi.\nThe XRD pattern shows main peaks at: 9.9\u00b0(1.0), 20.0\u00b0(0.23), 27.0\u00b0(0.36), 28.8\u00b0(0.39), 30.1\u00b0(0.13), 33.8\u00b0(0.28), 38.5\u00b0(0.14), 39.9\u00b0(0.17), 40.9\u00b0(0.24), 43.8\u00b0(0.13), 49.7\u00b0(0.14), 56.7\u00b0(0.06), 57.2\u00b0(0.06), 59.0\u00b0(0.06), 59.7\u00b0(0.06), 62.9\u00b0(0.07), 63.9\u00b0(0.09), 64.6\u00b0(0.06), 66.7\u00b0(0.08), 71.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134184", "output": "3.30 3.30 8.90\n90 90 90\nNa 0.000 0.000 -0.066\nLi 0.000 0.000 0.591\nBi 0.000 0.000 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnS2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 32.6\u00b0(0.49), 39.7\u00b0(0.56), 46.8\u00b0(0.2), 50.8\u00b0(0.06), 55.4\u00b0(0.2), 57.5\u00b0(0.13), 59.5\u00b0(0.15), 70.3\u00b0(0.1), 85.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8304", "output": "6.44 6.44 6.44\n29 29 29\nMn 0.000 0.000 0.000\nS 0.594 0.594 0.594\nS 0.406 0.406 0.406"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UMnAl.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.44), 19.8\u00b0(0.26), 21.6\u00b0(0.2), 22.7\u00b0(0.37), 29.0\u00b0(0.09), 33.2\u00b0(0.59), 35.4\u00b0(0.3), 38.4\u00b0(0.32), 39.1\u00b0(1.0), 40.2\u00b0(0.64), 41.8\u00b0(0.29), 51.1\u00b0(0.2), 53.2\u00b0(0.11), 57.0\u00b0(0.08), 62.1\u00b0(0.11), 63.7\u00b0(0.25), 66.0\u00b0(0.19), 66.8\u00b0(0.08), 69.7\u00b0(0.12), 81.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137268", "output": "5.41 5.41 8.06\n90 90 124\nU 0.322 0.678 0.173\nU 0.686 0.314 0.336\nU 0.686 0.314 0.664\nU 0.322 0.678 0.827\nMn 0.824 0.176 0.000\nMn 0.208 0.372 0.500\nMn 0.628 0.792 0.500\nMn 0.169 0.831 0.500\nAl 0.997 0.003 0.265\nAl 0.997 0.003 0.735\nAl 0.822 0.664 0.000\nAl 0.336 0.178 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PtF6.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.37), 18.7\u00b0(0.17), 25.4\u00b0(1.0), 29.9\u00b0(0.61), 35.5\u00b0(0.15), 39.6\u00b0(0.52), 41.8\u00b0(0.31), 50.4\u00b0(0.31), 52.2\u00b0(0.24), 53.1\u00b0(0.12), 61.4\u00b0(0.21), 62.1\u00b0(0.15), 66.8\u00b0(0.12), 68.2\u00b0(0.14), 77.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2739", "output": "5.98 5.98 4.75\n90 90 120\nRb 0.333 0.667 0.288\nRb 0.667 0.333 0.712\nPt 0.000 0.000 0.000\nF 0.840 0.679 0.224\nF 0.840 0.160 0.224\nF 0.321 0.160 0.224\nF 0.160 0.321 0.776\nF 0.160 0.840 0.776\nF 0.679 0.840 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3C2.\nThe XRD pattern shows main peaks at: 35.8\u00b0(0.5), 39.2\u00b0(0.41), 41.4\u00b0(0.14), 42.6\u00b0(0.52), 43.6\u00b0(0.39), 44.0\u00b0(1.0), 45.6\u00b0(0.49), 51.4\u00b0(0.37), 52.3\u00b0(0.18), 61.7\u00b0(0.07), 64.1\u00b0(0.11), 66.3\u00b0(0.23), 74.1\u00b0(0.13), 77.8\u00b0(0.1), 79.8\u00b0(0.09), 80.6\u00b0(0.08), 83.0\u00b0(0.24), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150704", "output": "4.81 4.81 6.90\n90 90 145\nCr 0.401 0.599 0.750\nCr 0.599 0.401 0.250\nCr 0.143 0.857 0.929\nCr 0.857 0.143 0.429\nCr 0.143 0.857 0.571\nCr 0.857 0.143 0.071\nC 0.500 0.500 0.000\nC 0.500 0.500 0.500\nC 0.755 0.245 0.750\nC 0.245 0.755 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2AlFe3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.08), 35.8\u00b0(0.51), 42.4\u00b0(1.0), 44.4\u00b0(0.23), 64.5\u00b0(0.13), 69.0\u00b0(0.23), 75.9\u00b0(0.14), 76.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168861", "output": "4.99 4.99 5.02\n90 60 120\nZr 0.507 0.754 0.739\nZr 0.993 0.996 0.011\nAl 0.750 0.375 0.875\nFe 0.250 0.375 0.375\nFe 0.250 0.875 0.375\nFe 0.750 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCu4P.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.89), 44.4\u00b0(1.0), 46.5\u00b0(0.78), 54.2\u00b0(0.29), 59.5\u00b0(0.2), 72.5\u00b0(0.28), 80.2\u00b0(0.29), 84.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65295", "output": "4.79 4.79 4.79\n60 60 60\nBe 0.000 0.000 0.000\nCu 0.123 0.626 0.626\nCu 0.626 0.626 0.626\nCu 0.626 0.123 0.626\nCu 0.626 0.626 0.123\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe2Ir.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.4), 28.7\u00b0(0.57), 30.7\u00b0(1.0), 34.0\u00b0(0.17), 42.5\u00b0(0.96), 44.0\u00b0(0.44), 46.5\u00b0(0.08), 53.3\u00b0(0.4), 54.3\u00b0(0.06), 59.3\u00b0(0.08), 63.9\u00b0(0.13), 68.3\u00b0(0.22), 71.5\u00b0(0.17), 72.6\u00b0(0.17), 76.7\u00b0(0.15), 79.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182620", "output": "2.91 2.91 6.23\n90 90 90\nZr 0.500 0.500 0.500\nBe -0.000 0.000 0.813\nBe 0.000 -0.000 0.187\nIr 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YInAu.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.36), 26.2\u00b0(0.29), 32.3\u00b0(0.64), 35.1\u00b0(1.0), 40.1\u00b0(0.65), 42.2\u00b0(0.61), 46.1\u00b0(0.27), 46.7\u00b0(0.13), 52.0\u00b0(0.06), 59.3\u00b0(0.12), 62.7\u00b0(0.35), 63.2\u00b0(0.16), 64.8\u00b0(0.39), 67.7\u00b0(0.05), 74.4\u00b0(0.11), 78.1\u00b0(0.07), 81.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54575", "output": "7.78 7.78 3.94\n90 90 120\nY -0.000 0.402 0.500\nY 0.598 0.598 0.500\nY 0.402 -0.000 0.500\nIn -0.000 0.736 0.000\nIn 0.264 0.264 0.000\nIn 0.736 -0.000 0.000\nAu 0.000 0.000 0.500\nAu 0.667 0.333 0.000\nAu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VO3F2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.14), 18.5\u00b0(0.55), 19.0\u00b0(0.78), 19.4\u00b0(1.0), 22.9\u00b0(0.94), 25.7\u00b0(0.58), 27.4\u00b0(0.37), 28.2\u00b0(0.19), 31.1\u00b0(0.32), 32.8\u00b0(0.19), 35.9\u00b0(0.14), 43.4\u00b0(0.78), 44.4\u00b0(0.7), 44.9\u00b0(0.83), 56.6\u00b0(0.12), 63.3\u00b0(0.22), 64.0\u00b0(0.12), 64.5\u00b0(0.16), 65.1\u00b0(0.19), 66.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141571", "output": "4.97 5.09 7.64\n71 71 78\nLi 0.502 0.448 0.688\nLi 0.567 0.988 0.518\nLi 0.545 0.787 0.900\nLi 0.996 0.283 0.396\nLi 0.460 0.211 0.098\nLi 0.485 0.590 0.307\nV 0.977 0.833 0.193\nV 0.028 0.139 0.773\nO 0.757 0.862 0.051\nO 0.243 0.337 0.576\nO 0.238 0.564 0.155\nO 0.189 0.120 0.961\nO 0.760 0.668 0.419\nO 0.786 0.066 0.676\nF 0.290 0.795 0.737\nF 0.729 0.429 0.856\nF 0.223 0.960 0.319\nF 0.721 0.219 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAlO3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.71), 34.1\u00b0(1.0), 48.9\u00b0(0.68), 55.2\u00b0(0.19), 61.0\u00b0(0.36), 71.7\u00b0(0.37), 76.8\u00b0(0.08), 81.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17352", "output": "3.72 3.72 3.72\n90 90 90\nMn 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNiPO4.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.33), 21.3\u00b0(0.07), 25.1\u00b0(0.1), 33.5\u00b0(1.0), 33.8\u00b0(0.4), 34.4\u00b0(0.11), 36.5\u00b0(0.53), 43.6\u00b0(0.12), 49.0\u00b0(0.39), 51.6\u00b0(0.14), 54.9\u00b0(0.15), 60.3\u00b0(0.16), 62.3\u00b0(0.11), 63.2\u00b0(0.2), 64.8\u00b0(0.17), 66.1\u00b0(0.06), 67.7\u00b0(0.19), 71.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122372", "output": "4.94 4.94 6.69\n90 90 64\nNa 0.313 0.313 0.750\nNa 0.687 0.687 0.250\nNi 0.000 -0.000 0.500\nNi -0.000 0.000 -0.000\nP 0.338 0.338 0.250\nP 0.662 0.662 0.750\nO 0.210 0.691 0.250\nO 0.309 0.790 0.750\nO 0.790 0.309 0.750\nO 0.691 0.210 0.250\nO 0.233 0.233 0.437\nO 0.767 0.767 0.563\nO 0.233 0.233 0.063\nO 0.767 0.767 0.937"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3In4Ge.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.1), 32.6\u00b0(1.0), 33.3\u00b0(0.59), 45.2\u00b0(0.06), 45.8\u00b0(0.06), 47.8\u00b0(0.08), 61.7\u00b0(0.06), 63.4\u00b0(0.2), 64.2\u00b0(0.07), 65.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113012", "output": "8.46 8.46 8.46\n119 119 90\nNd 0.750 0.750 -0.000\nNd 0.250 0.250 0.000\nNd 0.663 0.163 0.826\nNd 0.337 0.837 0.174\nNd 0.163 0.337 0.500\nNd 0.837 0.663 0.500\nIn 0.323 0.823 0.787\nIn 0.677 0.177 0.213\nIn 0.036 0.536 0.213\nIn 0.823 0.036 0.500\nIn 0.464 0.677 0.500\nIn 0.964 0.464 0.787\nIn 0.177 0.964 0.500\nIn 0.536 0.323 0.500\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.43), 11.9\u00b0(0.19), 16.0\u00b0(0.56), 20.0\u00b0(1.0), 23.9\u00b0(0.05), 26.2\u00b0(0.46), 30.0\u00b0(0.25), 33.9\u00b0(0.09), 36.7\u00b0(0.12), 40.6\u00b0(0.05), 48.8\u00b0(0.05), 52.6\u00b0(0.07), 53.2\u00b0(0.07), 56.7\u00b0(0.06), 69.3\u00b0(0.06), 72.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51555", "output": "5.29 7.46 8.22\n90 90 90\nSi 0.250 0.214 0.104\nSi 0.750 0.786 0.896\nSi 0.750 0.214 0.896\nSi 0.250 0.786 0.104\nSi 0.250 0.500 0.387\nSi 0.750 0.500 0.613\nO 0.250 0.680 0.275\nO 0.750 0.320 0.725\nO 0.750 0.680 0.725\nO 0.250 0.320 0.275\nO 0.750 0.000 0.857\nO 0.000 0.732 0.000\nO 0.500 0.268 0.000\nO 0.500 0.500 0.500\nO 0.500 0.732 0.000\nO 0.000 0.268 0.000\nO 0.250 0.000 0.143\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAu.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.23), 23.5\u00b0(0.14), 26.3\u00b0(0.08), 29.9\u00b0(0.61), 32.2\u00b0(0.33), 33.5\u00b0(1.0), 36.9\u00b0(0.43), 37.2\u00b0(0.85), 38.7\u00b0(0.17), 43.1\u00b0(0.11), 49.7\u00b0(0.2), 50.5\u00b0(0.22), 54.5\u00b0(0.13), 59.0\u00b0(0.14), 62.2\u00b0(0.16), 64.2\u00b0(0.33), 66.6\u00b0(0.24), 71.6\u00b0(0.15), 82.3\u00b0(0.1), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149780", "output": "4.88 5.98 7.58\n90 90 90\nLa 0.750 0.852 0.186\nLa 0.250 0.352 0.314\nLa 0.250 0.148 0.814\nLa 0.750 0.648 0.686\nAu 0.750 0.343 0.042\nAu 0.250 0.843 0.458\nAu 0.250 0.657 0.958\nAu 0.750 0.157 0.542"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTa2Be.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 30.3\u00b0(0.44), 37.8\u00b0(0.45), 39.7\u00b0(0.74), 40.7\u00b0(0.29), 52.2\u00b0(0.21), 54.6\u00b0(0.14), 56.7\u00b0(0.12), 63.7\u00b0(0.11), 69.5\u00b0(0.26), 73.3\u00b0(0.09), 78.9\u00b0(0.13), 80.8\u00b0(0.05), 85.5\u00b0(0.07), 89.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71029", "output": "3.36 3.36 6.16\n90 90 90\nMg 0.500 0.500 0.735\nTa 0.000 0.000 0.044\nTa 0.500 0.500 0.258\nBe 0.000 0.000 0.463"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaHg2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.19), 32.4\u00b0(0.93), 35.2\u00b0(1.0), 43.8\u00b0(0.28), 48.6\u00b0(0.3), 51.7\u00b0(0.12), 61.5\u00b0(0.32), 63.2\u00b0(0.19), 64.1\u00b0(0.37), 69.2\u00b0(0.07), 74.5\u00b0(0.12), 83.6\u00b0(0.14), 86.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16548", "output": "5.10 5.10 3.54\n90 90 120\nLa 0.000 0.000 0.000\nHg 0.333 0.667 0.500\nHg 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaCuBrO2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.29), 25.6\u00b0(0.41), 31.8\u00b0(0.46), 33.6\u00b0(1.0), 34.3\u00b0(0.09), 37.5\u00b0(0.06), 45.7\u00b0(0.25), 50.0\u00b0(0.14), 50.8\u00b0(0.07), 53.1\u00b0(0.11), 57.9\u00b0(0.4), 60.5\u00b0(0.06), 61.2\u00b0(0.11), 66.5\u00b0(0.08), 69.5\u00b0(0.07), 70.7\u00b0(0.1), 75.7\u00b0(0.08), 76.7\u00b0(0.08), 87.2\u00b0(0.08), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109905", "output": "3.97 3.97 7.19\n90 90 90\nBa 0.000 0.000 0.472\nNa 0.000 0.000 0.033\nCu 0.500 0.500 0.211\nBr 0.500 0.500 0.756\nO 0.000 0.500 0.232\nO 0.500 0.000 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgBi5.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 39.6\u00b0(0.75), 49.0\u00b0(0.22), 57.2\u00b0(0.13), 64.7\u00b0(0.19), 71.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123808", "output": "4.56 4.56 11.16\n90 90 120\nHg 0.000 0.000 0.250\nBi 0.667 0.333 0.097\nBi 0.667 0.333 0.575\nBi 0.333 0.667 0.403\nBi 0.333 0.667 0.925\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSbO3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.69), 23.1\u00b0(0.36), 31.9\u00b0(0.58), 32.4\u00b0(1.0), 39.7\u00b0(0.26), 45.8\u00b0(0.16), 47.2\u00b0(0.13), 51.5\u00b0(0.16), 52.8\u00b0(0.14), 57.1\u00b0(0.44), 58.1\u00b0(0.23), 66.6\u00b0(0.08), 67.9\u00b0(0.07), 75.6\u00b0(0.05), 78.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49603", "output": "5.53 7.92 5.55\n90 91 90\nMg 0.511 0.250 0.533\nMg 0.489 0.750 0.467\nMg 0.978 0.250 0.025\nMg 0.022 0.750 0.975\nSb 0.500 0.500 -0.000\nSb 0.500 0.000 -0.000\nSb 0.000 0.500 0.500\nSb 0.000 0.000 0.500\nO 0.311 0.429 0.354\nO 0.640 0.250 0.881\nO 0.689 0.929 0.646\nO 0.139 0.750 0.601\nO 0.136 0.069 0.820\nO 0.864 0.931 0.180\nO 0.136 0.431 0.820\nO 0.311 0.071 0.354\nO 0.861 0.250 0.399\nO 0.689 0.571 0.646\nO 0.864 0.569 0.180\nO 0.360 0.750 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CoO6.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.14), 27.7\u00b0(0.34), 28.7\u00b0(1.0), 29.6\u00b0(0.1), 32.9\u00b0(0.43), 38.5\u00b0(0.06), 39.0\u00b0(0.18), 41.2\u00b0(0.09), 43.5\u00b0(0.12), 46.8\u00b0(0.07), 48.6\u00b0(0.09), 49.0\u00b0(0.11), 53.0\u00b0(0.19), 55.6\u00b0(0.05), 56.8\u00b0(0.11), 59.1\u00b0(0.09), 61.4\u00b0(0.19), 62.0\u00b0(0.08), 70.4\u00b0(0.09), 70.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90187", "output": "3.46 9.56 6.67\n150 90 100\nV 0.197 0.394 0.058\nV 0.803 0.606 0.942\nCo 0.000 0.000 0.000\nO 0.041 0.083 0.823\nO 0.959 0.917 0.177\nO 0.353 0.707 0.599\nO 0.647 0.293 0.401\nO 0.688 0.375 0.935\nO 0.312 0.625 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmSc3.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.12), 21.0\u00b0(0.38), 26.5\u00b0(0.11), 33.0\u00b0(1.0), 34.8\u00b0(0.11), 37.8\u00b0(0.34), 39.2\u00b0(0.15), 54.6\u00b0(0.1), 55.6\u00b0(0.21), 65.2\u00b0(0.23), 67.1\u00b0(0.12), 69.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99473", "output": "5.70 5.70 5.70\n130 130 72\nPm 0.000 0.000 0.000\nSc 0.750 0.250 0.500\nSc 0.250 0.750 0.500\nSc 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2LaSbO6.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.11), 29.4\u00b0(1.0), 42.0\u00b0(0.35), 52.1\u00b0(0.42), 60.9\u00b0(0.22), 69.0\u00b0(0.2), 76.7\u00b0(0.07), 84.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107494", "output": "6.08 6.08 6.08\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nLa 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nO 0.768 0.232 0.232\nO 0.232 0.768 0.768\nO 0.232 0.768 0.232\nO 0.768 0.232 0.768\nO 0.232 0.232 0.768\nO 0.768 0.768 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuUC3.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.43), 31.2\u00b0(1.0), 35.0\u00b0(0.85), 58.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142392", "output": "7.02 7.02 7.02\n109 109 109\nPu 0.901 0.901 0.901\nPu 0.599 0.500 -0.000\nPu -0.000 0.599 0.500\nPu 0.500 0.000 0.599\nU 0.097 0.500 -0.000\nU 0.403 0.403 0.403\nU -0.000 0.097 0.500\nU 0.500 -0.000 0.097\nC 0.790 0.250 0.040\nC 0.710 0.750 0.460\nC 0.215 0.965 0.250\nC 0.285 0.535 0.750\nC 0.460 0.710 0.750\nC 0.250 0.040 0.790\nC 0.750 0.285 0.535\nC 0.250 0.215 0.965\nC 0.965 0.250 0.215\nC 0.750 0.460 0.710\nC 0.040 0.790 0.250\nC 0.535 0.750 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2AgGe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.1), 35.7\u00b0(1.0), 51.3\u00b0(0.16), 64.1\u00b0(0.37), 75.6\u00b0(0.11), 86.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39647", "output": "5.03 5.03 5.03\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2In2O6.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.06), 30.3\u00b0(1.0), 37.1\u00b0(0.05), 43.4\u00b0(0.26), 44.8\u00b0(0.05), 53.8\u00b0(0.26), 63.0\u00b0(0.06), 71.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140468", "output": "10.83 10.83 10.83\n157 157 31\nBa 0.317 0.317 0.000\nSr 0.501 0.501 -0.000\nSr 0.681 0.681 -0.000\nIn 0.902 0.902 -0.000\nIn 0.097 0.097 -0.000\nO 0.923 0.423 0.500\nO 0.423 0.923 0.500\nO 0.080 0.580 0.500\nO 0.580 0.080 0.500\nO 0.799 0.799 0.000\nO 0.197 0.197 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPS2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.88), 23.9\u00b0(0.51), 24.5\u00b0(0.48), 27.3\u00b0(1.0), 34.5\u00b0(0.77), 35.0\u00b0(0.57), 37.0\u00b0(0.25), 42.8\u00b0(0.43), 44.2\u00b0(0.4), 50.3\u00b0(0.21), 51.8\u00b0(0.1), 55.5\u00b0(0.11), 56.4\u00b0(0.2), 58.2\u00b0(0.24), 61.5\u00b0(0.18), 62.4\u00b0(0.28), 69.1\u00b0(0.2), 72.8\u00b0(0.11), 84.1\u00b0(0.11), 89.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115372", "output": "3.63 3.63 7.45\n90 90 90\nTl 0.500 0.500 0.565\nP 0.000 0.000 0.076\nS 0.000 0.000 0.352\nS 0.500 0.500 0.018"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2P.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 31.9\u00b0(0.71), 32.4\u00b0(0.57), 37.0\u00b0(0.35), 37.8\u00b0(0.15), 45.7\u00b0(0.27), 46.1\u00b0(0.43), 49.8\u00b0(0.15), 50.3\u00b0(0.33), 60.3\u00b0(0.17), 60.8\u00b0(0.26), 66.5\u00b0(0.06), 67.0\u00b0(0.06), 75.9\u00b0(0.14), 79.4\u00b0(0.07), 88.0\u00b0(0.13), 89.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120383", "output": "5.52 2.81 5.52\n90 119 90\nAs -0.522 0.000 -0.449\nAs 0.217 0.000 0.811\nP 0.705 0.000 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuInAu2.\nThe XRD pattern shows main peaks at: 36.8\u00b0(1.0), 53.1\u00b0(0.19), 66.4\u00b0(0.39), 78.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18613", "output": "4.88 4.88 4.88\n60 60 60\nLu 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nAu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3InN.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 38.2\u00b0(0.59), 55.2\u00b0(0.4), 65.8\u00b0(0.44), 69.1\u00b0(0.14), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7921", "output": "4.71 4.71 4.71\n90 90 90\nTm 0.500 0.500 0.000\nTm 0.000 0.500 0.500\nTm 0.500 0.000 0.500\nIn 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdRhO3.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 46.4\u00b0(0.28), 57.8\u00b0(0.35), 67.8\u00b0(0.18), 77.1\u00b0(0.15), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36614", "output": "3.91 3.91 3.91\n90 90 90\nCd 0.000 0.000 0.000\nRh 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoPO4.\nThe XRD pattern shows main peaks at: 22.1\u00b0(1.0), 35.7\u00b0(0.44), 40.2\u00b0(0.08), 44.4\u00b0(0.15), 54.9\u00b0(0.07), 56.6\u00b0(0.13), 62.5\u00b0(0.1), 67.2\u00b0(0.09), 73.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118140", "output": "5.08 5.08 5.08\n124 124 82\nCo 0.250 0.750 0.500\nP 0.000 0.000 0.000\nO 0.275 0.332 0.380\nO 0.668 0.048 -0.057\nO 0.952 0.895 0.620\nO 0.105 0.725 0.057"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfIn.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.06), 32.6\u00b0(0.24), 35.0\u00b0(0.25), 37.1\u00b0(1.0), 48.5\u00b0(0.16), 58.1\u00b0(0.18), 64.1\u00b0(0.19), 69.6\u00b0(0.19), 71.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124427", "output": "3.18 3.18 5.13\n90 90 120\nHf 0.333 0.667 0.750\nIn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTaNO3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.08), 24.3\u00b0(0.11), 24.9\u00b0(0.14), 28.6\u00b0(1.0), 31.9\u00b0(0.83), 34.3\u00b0(0.28), 35.1\u00b0(0.19), 36.0\u00b0(0.23), 39.2\u00b0(0.12), 41.5\u00b0(0.17), 49.9\u00b0(0.19), 51.2\u00b0(0.24), 54.7\u00b0(0.12), 55.7\u00b0(0.09), 57.1\u00b0(0.11), 61.0\u00b0(0.15), 61.8\u00b0(0.1), 62.6\u00b0(0.1), 63.9\u00b0(0.1), 66.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151794", "output": "5.11 5.06 5.30\n80 90 90\nHf 0.038 0.718 0.464\nHf 0.538 0.282 0.536\nTa 0.448 0.712 0.963\nTa 0.948 0.288 0.037\nN 0.234 0.447 0.789\nN 0.734 0.553 0.211\nO 0.192 0.941 0.103\nO 0.692 0.059 0.897\nO 0.840 0.073 0.397\nO 0.340 0.927 0.603\nO 0.747 0.555 0.728\nO 0.247 0.445 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaRuPt2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.27), 26.6\u00b0(0.1), 29.2\u00b0(0.27), 36.1\u00b0(1.0), 38.0\u00b0(0.69), 39.9\u00b0(0.06), 45.5\u00b0(0.24), 53.4\u00b0(0.2), 54.8\u00b0(0.25), 56.5\u00b0(0.11), 63.3\u00b0(0.06), 67.4\u00b0(0.4), 69.0\u00b0(0.07), 73.9\u00b0(0.12), 81.2\u00b0(0.08), 82.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65402", "output": "3.35 3.35 7.45\n90 90 90\nBa 0.500 0.500 0.500\nRu 0.500 0.500 0.000\nPt 0.000 0.000 0.821\nPt 0.000 0.000 0.179"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USe.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.44), 31.1\u00b0(1.0), 44.5\u00b0(0.77), 52.7\u00b0(0.22), 55.3\u00b0(0.27), 64.8\u00b0(0.13), 73.6\u00b0(0.37), 82.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20407", "output": "4.07 4.07 4.07\n60 60 60\nU 0.500 0.500 0.500\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4TcW.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.18), 26.9\u00b0(0.06), 38.4\u00b0(0.61), 45.4\u00b0(1.0), 47.5\u00b0(0.14), 69.5\u00b0(0.22), 74.4\u00b0(0.29), 82.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191765", "output": "4.68 4.68 4.68\n60 60 60\nMn 0.625 0.124 0.625\nMn 0.124 0.625 0.625\nMn 0.625 0.625 0.625\nMn 0.625 0.625 0.124\nTc 0.250 0.250 0.250\nW -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbVF3.\nThe XRD pattern shows main peaks at: 30.1\u00b0(1.0), 37.1\u00b0(0.25), 43.1\u00b0(0.48), 53.5\u00b0(0.4), 62.7\u00b0(0.29), 71.1\u00b0(0.18), 75.1\u00b0(0.07), 79.1\u00b0(0.1), 86.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93280", "output": "4.19 4.19 4.19\n90 90 90\nRb 0.000 0.000 0.000\nV 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V6O13.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.19), 15.1\u00b0(0.41), 16.0\u00b0(0.09), 17.7\u00b0(0.26), 25.3\u00b0(1.0), 26.8\u00b0(0.78), 30.1\u00b0(0.38), 33.4\u00b0(0.4), 36.0\u00b0(0.16), 38.3\u00b0(0.14), 45.5\u00b0(0.45), 49.5\u00b0(0.4), 54.0\u00b0(0.12), 57.2\u00b0(0.16), 59.0\u00b0(0.09), 59.7\u00b0(0.26), 61.3\u00b0(0.1), 66.1\u00b0(0.08), 69.5\u00b0(0.22), 78.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154794", "output": "6.25 6.25 10.17\n79 79 34\nV 0.291 0.291 0.363\nV 0.589 0.589 0.364\nV 0.411 0.411 0.636\nV 0.647 0.647 0.003\nV 0.353 0.353 -0.003\nV 0.709 0.709 0.637\nO 0.436 0.436 0.409\nO 0.564 0.564 0.591\nO 0.324 0.324 0.197\nO 0.180 0.180 0.999\nO 0.386 0.386 0.805\nO 0.500 0.500 0.000\nO 0.753 0.753 0.405\nO 0.247 0.247 0.595\nO 0.121 0.121 0.386\nO 0.879 0.879 0.614\nO 0.820 0.820 0.001\nO 0.614 0.614 0.195\nO 0.676 0.676 0.803"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2TlAg.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.07), 24.0\u00b0(0.08), 34.2\u00b0(1.0), 49.2\u00b0(0.19), 61.3\u00b0(0.38), 72.1\u00b0(0.11), 82.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39657", "output": "5.24 5.24 5.24\n60 60 60\nY 0.000 0.000 0.000\nY 0.500 0.500 0.500\nTl 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3PSe4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.23), 24.1\u00b0(0.57), 25.4\u00b0(1.0), 26.7\u00b0(0.85), 27.6\u00b0(0.18), 28.8\u00b0(0.61), 29.9\u00b0(0.26), 35.1\u00b0(0.37), 36.4\u00b0(0.52), 37.2\u00b0(0.43), 39.0\u00b0(0.19), 40.7\u00b0(0.31), 42.4\u00b0(0.32), 43.2\u00b0(0.37), 44.2\u00b0(0.33), 45.5\u00b0(0.55), 48.4\u00b0(0.36), 50.6\u00b0(0.17), 51.6\u00b0(0.22), 53.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5794", "output": "6.68 7.37 7.96\n90 90 90\nAg 0.036 0.776 0.702\nAg 0.536 0.224 0.798\nAg 0.536 0.224 0.202\nAg 0.036 0.776 0.298\nAg 0.910 0.337 0.000\nAg 0.410 0.663 0.500\nP 0.005 0.298 0.500\nP 0.505 0.702 0.000\nSe 0.910 0.134 0.273\nSe 0.410 0.866 0.227\nSe 0.336 0.435 0.000\nSe 0.836 0.565 0.500\nSe 0.410 0.866 0.773\nSe 0.910 0.134 0.727\nSe 0.343 0.311 0.500\nSe 0.843 0.689 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2Ag2O3.\nThe XRD pattern shows main peaks at: 33.5\u00b0(0.22), 34.4\u00b0(1.0), 42.9\u00b0(0.22), 55.5\u00b0(0.32), 60.5\u00b0(0.19), 62.3\u00b0(0.11), 72.6\u00b0(0.09), 73.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57760", "output": "5.96 5.96 6.81\n115 115 90\nCu 0.500 0.500 0.500\nCu 0.500 0.000 -0.000\nCu 0.500 0.500 -0.000\nCu 0.000 0.500 0.500\nAg 0.000 0.500 -0.000\nAg -0.000 0.000 0.500\nAg 0.500 0.000 0.500\nAg 0.000 0.000 0.000\nO 0.625 0.375 0.250\nO 0.375 0.625 0.750\nO 0.614 0.864 0.228\nO 0.864 0.614 0.728\nO 0.136 0.386 0.272\nO 0.386 0.136 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCl3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 25.8\u00b0(0.16), 36.8\u00b0(0.35), 41.3\u00b0(0.42), 53.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135604", "output": "4.88 6.91 4.89\n45 90 90\nNb 0.206 0.485 0.508\nCl 0.206 0.485 0.008\nCl 0.706 0.485 0.507\nCl 0.206 0.985 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Cu4SeS3O4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.31), 30.5\u00b0(1.0), 31.4\u00b0(0.23), 33.2\u00b0(0.32), 38.0\u00b0(0.38), 45.2\u00b0(0.39), 48.2\u00b0(0.12), 52.0\u00b0(0.08), 53.7\u00b0(0.31), 55.5\u00b0(0.38), 56.0\u00b0(0.12), 65.8\u00b0(0.13), 68.2\u00b0(0.08), 74.2\u00b0(0.07), 74.7\u00b0(0.07), 75.7\u00b0(0.06), 78.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170563", "output": "5.68 5.68 8.56\n90 90 90\nLa 0.750 0.000 0.848\nLa 0.250 0.500 0.851\nLa 0.250 0.000 0.144\nLa 0.750 0.500 0.144\nCu 0.488 0.262 0.505\nCu 0.012 0.738 0.505\nCu 0.488 0.738 0.505\nCu 0.012 0.262 0.505\nSe 0.750 0.000 0.337\nS 0.250 0.500 0.330\nS 0.250 0.000 0.663\nS 0.750 0.500 0.663\nO 0.500 0.250 0.997\nO -0.000 0.750 0.997\nO 0.500 0.750 0.997\nO -0.000 0.250 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNiGe.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.2), 35.4\u00b0(0.24), 36.2\u00b0(1.0), 39.7\u00b0(0.08), 41.7\u00b0(0.11), 43.3\u00b0(0.33), 57.6\u00b0(0.16), 60.1\u00b0(0.14), 61.5\u00b0(0.06), 66.2\u00b0(0.05), 70.3\u00b0(0.13), 71.4\u00b0(0.06), 74.5\u00b0(0.09), 78.4\u00b0(0.06), 79.2\u00b0(0.05), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23538", "output": "4.20 6.81 7.22\n90 90 90\nTm 0.250 0.507 0.708\nTm 0.250 0.007 0.792\nTm 0.750 0.993 0.208\nTm 0.750 0.493 0.292\nNi 0.750 0.195 0.581\nNi 0.250 0.805 0.419\nNi 0.750 0.695 0.919\nNi 0.250 0.305 0.081\nGe 0.750 0.300 0.911\nGe 0.250 0.200 0.411\nGe 0.250 0.700 0.089\nGe 0.750 0.800 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Pm.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.22), 27.5\u00b0(0.24), 29.1\u00b0(1.0), 37.9\u00b0(0.16), 45.1\u00b0(0.19), 49.6\u00b0(0.21), 53.6\u00b0(0.24), 54.5\u00b0(0.15), 69.2\u00b0(0.08), 75.2\u00b0(0.09), 78.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108669", "output": "8.05 8.05 6.50\n90 90 120\nSr 0.172 0.343 0.250\nSr 0.657 0.828 0.250\nSr 0.172 0.828 0.250\nSr 0.828 0.657 0.750\nSr 0.343 0.172 0.750\nSr 0.828 0.172 0.750\nPm 0.333 0.667 0.750\nPm 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiS2.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.77), 26.8\u00b0(0.99), 35.6\u00b0(0.4), 40.4\u00b0(0.93), 47.0\u00b0(0.09), 49.2\u00b0(1.0), 55.3\u00b0(0.11), 70.7\u00b0(0.32), 73.5\u00b0(0.15), 79.8\u00b0(0.21), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121186", "output": "4.46 4.46 3.32\n90 90 120\nLi 0.000 0.000 0.000\nS 0.333 0.667 0.000\nS 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CuSe.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.3), 25.6\u00b0(0.13), 30.1\u00b0(1.0), 31.5\u00b0(0.6), 36.5\u00b0(0.15), 39.9\u00b0(0.08), 45.1\u00b0(0.05), 48.0\u00b0(0.34), 52.6\u00b0(0.35), 55.2\u00b0(0.07), 61.8\u00b0(0.13), 62.6\u00b0(0.25), 74.0\u00b0(0.22), 77.6\u00b0(0.06), 85.4\u00b0(0.07), 86.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64131", "output": "6.96 6.96 6.96\n60 60 60\nBa 0.122 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.122 0.626\nBa 0.626 0.626 0.122\nCu 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2C.\nThe XRD pattern shows main peaks at: 22.4\u00b0(1.0), 25.7\u00b0(0.32), 37.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33878", "output": "6.94 4.85 2.56\n90 90 90\nH 0.201 0.969 0.250\nH 0.799 0.031 0.750\nH 0.299 0.469 0.750\nH 0.701 0.531 0.250\nH 0.020 0.713 0.250\nH 0.980 0.287 0.750\nH 0.480 0.213 0.750\nH 0.520 0.787 0.250\nC 0.043 0.939 0.250\nC 0.957 0.061 0.750\nC 0.457 0.439 0.750\nC 0.543 0.561 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sr.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.1), 17.4\u00b0(0.05), 24.8\u00b0(1.0), 29.1\u00b0(0.07), 35.3\u00b0(0.2), 43.6\u00b0(0.43), 50.8\u00b0(0.13), 57.3\u00b0(0.18), 69.1\u00b0(0.19), 80.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39289", "output": "7.19 7.19 7.19\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nSr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrF5.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 17.7\u00b0(0.5), 24.9\u00b0(0.78), 31.5\u00b0(0.11), 36.1\u00b0(0.5), 37.0\u00b0(0.09), 41.3\u00b0(0.27), 44.9\u00b0(0.08), 47.8\u00b0(0.39), 51.1\u00b0(0.06), 54.8\u00b0(0.22), 58.5\u00b0(0.12), 62.7\u00b0(0.09), 68.5\u00b0(0.07), 73.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10029", "output": "2.97 5.22 10.24\n90 90 106\nCr 0.500 0.000 0.500\nCr 0.500 0.000 0.000\nF 0.238 0.476 0.250\nF 0.762 0.524 0.750\nF 0.043 0.086 0.611\nF 0.957 0.914 0.389\nF 0.339 0.678 0.939\nF 0.661 0.322 0.061\nF 0.661 0.322 0.439\nF 0.339 0.678 0.561\nF 0.043 0.086 0.889\nF 0.957 0.914 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV4O5F7.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.99), 24.3\u00b0(1.0), 25.0\u00b0(0.99), 33.6\u00b0(0.19), 34.3\u00b0(0.2), 35.3\u00b0(0.09), 35.9\u00b0(0.09), 40.8\u00b0(0.2), 41.1\u00b0(0.23), 42.0\u00b0(0.18), 49.2\u00b0(0.2), 49.8\u00b0(0.19), 51.3\u00b0(0.16), 54.8\u00b0(0.18), 55.4\u00b0(0.11), 56.4\u00b0(0.13), 57.2\u00b0(0.1), 58.6\u00b0(0.08), 63.8\u00b0(0.13), 64.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133701", "output": "5.00 5.24 7.43\n86 90 88\nLi 0.493 0.087 0.794\nV 0.020 0.986 0.507\nV 0.467 0.483 0.497\nV 0.481 0.519 0.025\nV 0.989 0.006 0.010\nO 0.708 0.203 0.034\nO 0.308 0.811 0.944\nO 0.398 0.495 0.246\nO 0.199 0.697 0.543\nO 0.297 0.190 0.553\nF 0.814 0.686 0.064\nF 0.121 0.010 0.252\nF 0.204 0.307 0.929\nF 0.606 0.483 0.745\nF 0.695 0.805 0.445\nF 0.805 0.302 0.444\nF 0.863 0.985 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAuO2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.17), 28.6\u00b0(0.1), 30.4\u00b0(0.59), 32.0\u00b0(1.0), 32.4\u00b0(1.0), 40.4\u00b0(0.57), 51.4\u00b0(0.65), 55.0\u00b0(0.29), 55.3\u00b0(0.26), 57.9\u00b0(0.13), 59.1\u00b0(0.12), 63.2\u00b0(0.08), 66.8\u00b0(0.13), 68.0\u00b0(0.35), 68.8\u00b0(0.24), 77.8\u00b0(0.16), 84.2\u00b0(0.14), 85.0\u00b0(0.16), 87.5\u00b0(0.08), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36817", "output": "3.18 6.25 6.66\n117 90 90\nCd 0.500 0.500 0.500\nCd 0.500 0.000 0.500\nAu 0.000 0.000 0.000\nAu 0.000 0.500 -0.000\nO 0.000 0.176 0.352\nO 0.000 0.824 0.648\nO 0.500 0.391 0.782\nO 0.500 0.609 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3CoRuO7.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.07), 17.2\u00b0(0.06), 31.8\u00b0(1.0), 33.0\u00b0(0.63), 42.4\u00b0(0.1), 43.8\u00b0(0.16), 47.4\u00b0(0.38), 58.2\u00b0(0.37), 69.3\u00b0(0.11), 78.3\u00b0(0.07), 78.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141410", "output": "10.68 10.68 10.68\n159 159 29\nSr 0.319 0.319 0.000\nSr 0.689 0.689 -0.000\nSr 0.491 0.491 -0.000\nCo 0.900 0.900 -0.000\nRu 0.096 0.096 -0.000\nO 0.807 0.807 0.000\nO 0.197 0.197 -0.000\nO -0.001 -0.001 0.000\nO 0.904 0.404 0.500\nO 0.404 0.904 0.500\nO 0.098 0.598 0.500\nO 0.598 0.098 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeZnSi.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.25), 32.7\u00b0(1.0), 43.4\u00b0(0.34), 50.2\u00b0(0.08), 55.3\u00b0(0.21), 62.7\u00b0(0.22), 72.3\u00b0(0.1), 72.8\u00b0(0.2), 79.6\u00b0(0.06), 88.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110266", "output": "4.17 4.17 4.20\n90 90 119\nCe 0.333 0.667 0.000\nZn 0.667 0.333 0.500\nSi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCo2S4.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.97), 24.9\u00b0(0.36), 29.3\u00b0(1.0), 35.5\u00b0(0.8), 46.6\u00b0(0.76), 51.1\u00b0(0.88), 63.7\u00b0(0.06), 75.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10809", "output": "7.15 7.15 7.16\n119 119 90\nCa 0.375 0.625 0.750\nCa 0.625 0.375 0.250\nCo -0.000 -0.000 0.500\nCo -0.000 0.500 -0.000\nCo 0.500 -0.000 0.500\nCo 0.000 0.000 0.000\nS 0.773 0.819 0.547\nS 0.773 0.227 0.953\nS 0.181 0.227 0.953\nS 0.227 0.181 0.453\nS 0.227 0.773 0.453\nS 0.227 0.773 0.047\nS 0.773 0.227 0.547\nS 0.819 0.773 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2FeH6.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.78), 39.9\u00b0(1.0), 47.2\u00b0(0.35), 57.7\u00b0(0.18), 72.5\u00b0(0.3), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3693", "output": "4.52 4.52 4.52\n60 60 60\nMg 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nH 0.244 0.756 0.756\nH 0.244 0.756 0.244\nH 0.756 0.244 0.756\nH 0.756 0.244 0.244\nH 0.756 0.756 0.244\nH 0.244 0.244 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3B2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.17), 27.0\u00b0(0.12), 32.2\u00b0(0.63), 34.0\u00b0(0.52), 39.8\u00b0(1.0), 41.1\u00b0(0.3), 42.5\u00b0(0.74), 46.2\u00b0(0.45), 55.6\u00b0(0.19), 61.6\u00b0(0.19), 65.8\u00b0(0.17), 66.6\u00b0(0.09), 67.5\u00b0(0.07), 68.5\u00b0(0.26), 70.4\u00b0(0.33), 71.5\u00b0(0.11), 75.1\u00b0(0.21), 84.9\u00b0(0.15), 87.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21887", "output": "6.21 6.21 3.31\n90 90 90\nTa 0.000 0.000 0.000\nTa 0.500 0.500 0.000\nTa 0.322 0.822 0.500\nTa 0.822 0.678 0.500\nTa 0.178 0.322 0.500\nTa 0.678 0.178 0.500\nB 0.107 0.607 0.000\nB 0.607 0.893 0.000\nB 0.393 0.107 0.000\nB 0.893 0.393 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCrF6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.49), 24.5\u00b0(0.97), 28.7\u00b0(0.67), 31.0\u00b0(0.11), 37.8\u00b0(0.12), 39.9\u00b0(0.3), 45.8\u00b0(1.0), 50.1\u00b0(0.1), 64.6\u00b0(0.1), 65.3\u00b0(0.3), 68.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57120", "output": "4.83 4.83 4.83\n97 97 97\nK 0.000 0.000 0.000\nCr 0.500 0.500 0.500\nF 0.578 0.287 0.195\nF 0.287 0.195 0.578\nF 0.805 0.422 0.713\nF 0.713 0.805 0.422\nF 0.422 0.713 0.805\nF 0.195 0.578 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCu2SiTe4.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 26.6\u00b0(0.05), 33.2\u00b0(0.08), 41.2\u00b0(0.24), 42.1\u00b0(0.41), 48.9\u00b0(0.28), 50.4\u00b0(0.14), 59.7\u00b0(0.07), 65.9\u00b0(0.05), 67.1\u00b0(0.09), 75.7\u00b0(0.13), 80.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149953", "output": "7.40 7.40 7.40\n130 130 72\nCd 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nSi 0.500 0.500 0.000\nTe 0.866 0.405 0.000\nTe 0.405 0.866 0.000\nTe 0.595 0.595 0.461\nTe 0.134 0.134 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ScTe.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.08), 20.8\u00b0(0.05), 29.6\u00b0(1.0), 42.4\u00b0(0.2), 52.6\u00b0(0.42), 61.5\u00b0(0.12), 69.8\u00b0(0.18), 85.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179166", "output": "6.03 6.03 6.03\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSc -0.000 0.000 -0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcSn2Pd2.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.13), 31.3\u00b0(1.0), 37.6\u00b0(0.46), 43.2\u00b0(0.07), 46.7\u00b0(0.11), 49.7\u00b0(0.29), 54.2\u00b0(0.16), 58.7\u00b0(0.15), 61.4\u00b0(0.12), 64.0\u00b0(0.21), 76.7\u00b0(0.09), 80.3\u00b0(0.05), 83.0\u00b0(0.08), 84.0\u00b0(0.11), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156006", "output": "6.31 6.31 6.31\n135 135 64\nAc 0.000 0.000 0.000\nSn 0.365 0.365 0.000\nSn 0.635 0.635 0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2As3P.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.18), 19.7\u00b0(0.23), 34.5\u00b0(1.0), 35.0\u00b0(0.31), 35.7\u00b0(0.16), 40.4\u00b0(0.31), 41.0\u00b0(0.13), 41.6\u00b0(0.37), 43.8\u00b0(0.42), 45.4\u00b0(0.09), 46.2\u00b0(0.23), 47.0\u00b0(0.3), 55.4\u00b0(0.23), 56.6\u00b0(0.13), 70.8\u00b0(0.09), 74.2\u00b0(0.1), 74.9\u00b0(0.1), 79.6\u00b0(0.13), 82.5\u00b0(0.1), 83.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168987", "output": "3.32 4.82 6.94\n89 76 110\nMo 0.053 0.900 0.794\nMo 0.953 0.116 0.210\nAs 0.709 0.308 0.891\nAs 0.299 0.706 0.108\nAs 0.607 0.741 0.528\nP 0.380 0.229 0.469"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAl2Ni.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.29), 24.1\u00b0(0.1), 26.7\u00b0(0.31), 27.6\u00b0(0.24), 36.3\u00b0(0.88), 38.7\u00b0(1.0), 40.3\u00b0(0.55), 45.4\u00b0(0.5), 47.0\u00b0(0.13), 47.8\u00b0(0.36), 53.4\u00b0(0.13), 55.1\u00b0(0.14), 55.5\u00b0(0.18), 56.7\u00b0(0.09), 62.2\u00b0(0.25), 67.3\u00b0(0.09), 73.7\u00b0(0.19), 79.3\u00b0(0.09), 82.0\u00b0(0.13), 83.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149873", "output": "5.16 5.16 6.67\n90 90 134\nSc 0.433 0.567 0.750\nSc 0.567 0.433 0.250\nAl 0.146 0.854 0.949\nAl 0.854 0.146 0.449\nAl 0.146 0.854 0.551\nAl 0.854 0.146 0.051\nNi 0.710 0.290 0.750\nNi 0.290 0.710 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbOF.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 31.5\u00b0(0.07), 32.5\u00b0(0.17), 39.3\u00b0(0.08), 45.9\u00b0(0.4), 46.6\u00b0(0.21), 53.9\u00b0(0.1), 55.1\u00b0(0.31), 57.3\u00b0(0.06), 68.0\u00b0(0.06), 73.9\u00b0(0.09), 74.9\u00b0(0.06), 85.9\u00b0(0.12), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120162", "output": "3.90 3.90 5.68\n90 90 90\nSb 0.500 0.000 0.286\nSb 0.000 0.500 0.714\nO 0.000 0.000 0.500\nO 0.500 0.500 0.500\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnO.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.15), 31.6\u00b0(0.81), 32.1\u00b0(1.0), 35.6\u00b0(0.83), 36.0\u00b0(0.6), 45.7\u00b0(0.22), 46.0\u00b0(0.15), 51.8\u00b0(0.16), 54.2\u00b0(0.12), 56.0\u00b0(0.18), 56.9\u00b0(0.72), 66.0\u00b0(0.2), 66.8\u00b0(0.34), 68.4\u00b0(0.17), 69.5\u00b0(0.16), 71.8\u00b0(0.15), 75.3\u00b0(0.06), 79.8\u00b0(0.07), 82.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170999", "output": "3.29 5.58 5.58\n90 90 90\nZn 0.500 0.183 0.183\nZn 0.500 0.817 0.817\nZn 0.000 0.317 0.683\nZn -0.000 0.683 0.317\nO 0.500 0.182 0.818\nO 0.500 0.818 0.182\nO -0.000 0.682 0.682\nO 0.000 0.318 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGe3Ru.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.1), 28.2\u00b0(0.24), 33.3\u00b0(1.0), 35.2\u00b0(0.12), 40.3\u00b0(0.7), 45.7\u00b0(0.19), 49.1\u00b0(0.17), 53.1\u00b0(0.3), 54.6\u00b0(0.14), 58.4\u00b0(0.22), 62.0\u00b0(0.16), 65.4\u00b0(0.15), 68.9\u00b0(0.26), 87.2\u00b0(0.07), 88.3\u00b0(0.06), 89.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92547", "output": "4.47 4.47 6.00\n111 111 90\nLa 0.999 0.999 0.999\nGe 0.425 0.425 0.850\nGe 0.759 0.259 0.518\nGe 0.259 0.759 0.518\nRu 0.659 0.659 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2PO5.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.56), 16.4\u00b0(0.91), 20.2\u00b0(0.35), 26.0\u00b0(0.28), 27.0\u00b0(0.23), 28.9\u00b0(0.99), 29.4\u00b0(0.69), 29.7\u00b0(0.91), 31.1\u00b0(1.0), 33.2\u00b0(0.36), 35.6\u00b0(0.53), 41.2\u00b0(0.67), 42.7\u00b0(0.24), 43.3\u00b0(0.26), 45.5\u00b0(0.35), 46.3\u00b0(0.48), 62.8\u00b0(0.44), 63.3\u00b0(0.27), 64.5\u00b0(0.23), 68.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163809", "output": "5.01 6.82 6.38\n110 103 101\nMn 0.162 0.621 0.266\nMn 0.367 0.255 0.947\nMn 0.633 0.745 0.053\nMn 0.838 0.379 0.734\nP 0.173 0.182 0.382\nP 0.827 0.818 0.618\nO 0.077 0.740 0.556\nO 0.231 0.539 0.955\nO 0.057 0.935 0.212\nO 0.413 0.213 0.612\nO 0.313 0.323 0.267\nO 0.687 0.677 0.733\nO 0.587 0.787 0.388\nO 0.943 0.065 0.788\nO 0.769 0.461 0.045\nO 0.923 0.260 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScIn.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.21), 30.6\u00b0(0.38), 35.9\u00b0(1.0), 37.1\u00b0(0.19), 48.8\u00b0(0.19), 54.4\u00b0(0.17), 57.9\u00b0(0.06), 66.1\u00b0(0.16), 66.9\u00b0(0.14), 67.7\u00b0(0.18), 76.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129587", "output": "3.37 3.37 4.85\n90 90 120\nSc 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2NbOs.\nThe XRD pattern shows main peaks at: 39.4\u00b0(1.0), 56.9\u00b0(0.17), 71.4\u00b0(0.35), 84.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188099", "output": "4.58 4.58 4.58\n60 60 60\nNb -0.000 0.000 -0.000\nOs 0.500 0.500 0.500\nTa 0.250 0.250 0.250\nTa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSe.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.39), 35.8\u00b0(1.0), 47.0\u00b0(0.31), 48.2\u00b0(0.09), 55.9\u00b0(0.09), 60.5\u00b0(0.2), 69.6\u00b0(0.18), 79.9\u00b0(0.19), 81.7\u00b0(0.09), 87.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123299", "output": "3.87 3.87 3.78\n90 90 120\nY 0.333 0.667 0.250\nSe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNb.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.18), 28.2\u00b0(0.46), 32.5\u00b0(0.97), 38.6\u00b0(1.0), 39.2\u00b0(0.2), 39.8\u00b0(0.67), 47.6\u00b0(0.2), 48.1\u00b0(0.08), 53.2\u00b0(0.15), 54.5\u00b0(0.15), 60.5\u00b0(0.07), 61.3\u00b0(0.09), 63.7\u00b0(0.29), 64.9\u00b0(0.25), 68.4\u00b0(0.26), 69.2\u00b0(0.08), 75.2\u00b0(0.1), 78.2\u00b0(0.09), 79.6\u00b0(0.1), 87.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187462", "output": "3.37 3.45 4.89\n90 110 90\nBe 0.935 0.250 0.870\nBe 0.065 0.750 0.130\nNb 0.653 0.250 0.305\nNb 0.347 0.750 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSi2N3.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.26), 26.5\u00b0(0.09), 33.6\u00b0(0.57), 36.7\u00b0(0.36), 38.4\u00b0(1.0), 41.7\u00b0(0.19), 43.3\u00b0(0.17), 50.5\u00b0(0.21), 55.9\u00b0(0.06), 60.1\u00b0(0.22), 63.3\u00b0(0.05), 67.2\u00b0(0.32), 72.4\u00b0(0.18), 73.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112735", "output": "5.34 5.33 4.90\n90 90 119\nCu -0.000 0.632 0.509\nCu 0.000 0.368 0.009\nSi 0.336 0.327 0.490\nSi 0.664 0.991 0.490\nSi 0.664 0.673 0.990\nSi 0.336 0.009 0.990\nN 0.398 0.340 0.846\nN 0.602 0.942 0.846\nN 0.602 0.660 0.346\nN 0.398 0.058 0.346\nN 0.000 0.738 0.906\nN -0.000 0.262 0.406"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiPd.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.07), 29.4\u00b0(1.0), 44.3\u00b0(0.3), 45.3\u00b0(0.76), 46.3\u00b0(0.17), 55.9\u00b0(0.18), 64.4\u00b0(0.21), 66.0\u00b0(0.1), 73.9\u00b0(0.14), 75.4\u00b0(0.16), 83.0\u00b0(0.06), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70453", "output": "4.56 4.56 4.56\n137 137 61\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nNi 0.500 0.500 0.000\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoPO2.\nThe XRD pattern shows main peaks at: 16.7\u00b0(1.0), 28.9\u00b0(0.26), 33.5\u00b0(0.78), 41.3\u00b0(0.57), 44.9\u00b0(0.52), 51.6\u00b0(0.13), 54.3\u00b0(0.15), 59.8\u00b0(0.18), 62.5\u00b0(0.1), 68.1\u00b0(0.23), 70.3\u00b0(0.21), 77.8\u00b0(0.15), 82.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183307", "output": "3.09 3.09 5.32\n90 90 90\nMo 0.500 0.500 0.511\nP 0.000 -0.000 0.835\nO -0.000 0.000 0.481\nO 0.500 0.500 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHf2Ru.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.59), 26.8\u00b0(0.07), 28.6\u00b0(0.4), 29.9\u00b0(0.28), 33.5\u00b0(1.0), 38.2\u00b0(0.76), 39.6\u00b0(0.08), 40.6\u00b0(0.38), 49.0\u00b0(0.37), 55.1\u00b0(0.25), 63.3\u00b0(0.08), 64.0\u00b0(0.14), 66.1\u00b0(0.28), 70.7\u00b0(0.14), 76.9\u00b0(0.18), 81.7\u00b0(0.08), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65504", "output": "3.33 3.33 8.95\n90 90 90\nBa 0.500 0.500 0.000\nHf 0.000 0.000 0.665\nHf 0.000 0.000 0.335\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAs.\nThe XRD pattern shows main peaks at: 22.7\u00b0(1.0), 23.0\u00b0(0.48), 24.1\u00b0(0.78), 24.6\u00b0(0.54), 32.6\u00b0(0.18), 34.7\u00b0(0.84), 39.3\u00b0(0.38), 39.8\u00b0(0.11), 40.3\u00b0(0.24), 41.4\u00b0(0.38), 42.0\u00b0(0.44), 43.8\u00b0(0.56), 46.7\u00b0(0.22), 47.5\u00b0(0.14), 47.9\u00b0(0.15), 49.5\u00b0(0.28), 50.4\u00b0(0.22), 56.5\u00b0(0.16), 72.3\u00b0(0.09), 73.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136972", "output": "5.57 4.53 4.63\n119 68 105\nMg 0.158 0.084 0.001\nMg 0.671 0.605 0.296\nAs 0.638 0.932 0.964\nAs 0.192 0.758 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAsOs2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.17), 40.3\u00b0(1.0), 47.6\u00b0(0.1), 58.2\u00b0(0.18), 73.2\u00b0(0.36), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75736", "output": "4.48 4.48 4.48\n60 60 60\nNb 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nOs 0.000 0.000 0.000\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.4), 23.8\u00b0(0.28), 29.4\u00b0(0.4), 33.6\u00b0(0.2), 34.0\u00b0(1.0), 45.2\u00b0(0.24), 52.2\u00b0(0.15), 55.2\u00b0(0.11), 60.3\u00b0(0.18), 63.5\u00b0(0.17), 86.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94347", "output": "6.07 6.07 5.34\n90 90 120\nLa 0.667 0.333 0.500\nLa 0.333 0.667 0.500\nMg -0.000 0.701 0.000\nMg 0.701 0.000 0.000\nMg 0.299 0.299 0.000\nMg 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbYRh2.\nThe XRD pattern shows main peaks at: 37.1\u00b0(1.0), 53.5\u00b0(0.17), 66.9\u00b0(0.34), 79.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37323", "output": "4.85 4.85 4.85\n60 60 60\nTb 0.250 0.250 0.250\nY 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSi2Pt2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.27), 22.8\u00b0(0.1), 29.8\u00b0(0.09), 34.3\u00b0(0.12), 34.9\u00b0(1.0), 36.1\u00b0(0.17), 42.6\u00b0(0.34), 46.5\u00b0(0.09), 47.4\u00b0(0.13), 57.0\u00b0(0.19), 61.9\u00b0(0.12), 64.1\u00b0(0.17), 73.1\u00b0(0.23), 73.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15631", "output": "4.24 4.24 5.81\n111 111 90\nCe 0.000 0.000 0.000\nSi 0.619 0.619 0.238\nSi 0.381 0.381 0.762\nPt 0.250 0.750 0.500\nPt 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgCu.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.76), 37.4\u00b0(1.0), 44.2\u00b0(0.39), 54.0\u00b0(0.18), 59.3\u00b0(0.16), 67.5\u00b0(0.32), 72.3\u00b0(0.1), 79.9\u00b0(0.1), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51166", "output": "4.80 4.80 4.80\n60 60 60\nY 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbVH4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.1), 28.7\u00b0(0.08), 35.3\u00b0(1.0), 40.7\u00b0(0.16), 41.1\u00b0(0.31), 46.1\u00b0(0.05), 59.2\u00b0(0.23), 70.6\u00b0(0.11), 71.1\u00b0(0.24), 74.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106764", "output": "3.11 3.11 4.43\n90 90 90\nNb 0.000 0.000 0.000\nV 0.500 0.500 0.500\nH 0.500 0.000 0.727\nH 0.000 0.500 0.273\nH 0.500 0.000 0.273\nH 0.000 0.500 0.727"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.2), 26.3\u00b0(1.0), 36.2\u00b0(0.09), 38.8\u00b0(0.1), 42.1\u00b0(0.06), 49.4\u00b0(0.1), 54.1\u00b0(0.05), 59.3\u00b0(0.1), 66.9\u00b0(0.07), 67.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57747", "output": "4.96 4.96 11.02\n90 90 120\nAl -0.000 0.537 0.333\nAl 0.537 -0.000 0.667\nAl 0.463 0.463 0.000\nP -0.000 0.538 0.833\nP 0.538 -0.000 0.167\nP 0.462 0.462 0.500\nO 0.117 0.416 0.937\nO 0.701 0.584 0.396\nO 0.416 0.117 0.063\nO 0.883 0.299 0.729\nO 0.850 0.263 0.215\nO 0.150 0.412 0.452\nO 0.737 0.588 0.881\nO 0.584 0.701 0.604\nO 0.588 0.737 0.119\nO 0.263 0.850 0.785\nO 0.412 0.150 0.548\nO 0.299 0.883 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2InNi.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.9\u00b0(0.09), 41.3\u00b0(1.0), 48.9\u00b0(0.49), 59.8\u00b0(0.14), 75.3\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190341", "output": "4.37 4.37 4.37\n60 60 59\nNi -0.000 -0.000 0.000\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Bi2.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.13), 18.6\u00b0(0.47), 22.5\u00b0(0.86), 24.4\u00b0(0.23), 28.0\u00b0(0.22), 29.3\u00b0(0.19), 32.0\u00b0(0.83), 36.2\u00b0(1.0), 37.3\u00b0(0.32), 43.1\u00b0(0.29), 45.9\u00b0(0.3), 49.9\u00b0(0.15), 51.7\u00b0(0.2), 53.3\u00b0(0.22), 54.6\u00b0(0.15), 59.8\u00b0(0.48), 66.9\u00b0(0.1), 72.9\u00b0(0.18), 76.1\u00b0(0.14), 78.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185169", "output": "3.96 3.96 9.55\n90 90 90\nSc 0.500 0.500 0.309\nSc 0.000 0.000 0.500\nSc 0.500 0.500 0.691\nBi 0.000 0.000 0.815\nBi 0.000 -0.000 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCdF.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.78), 30.3\u00b0(0.68), 37.9\u00b0(0.4), 38.9\u00b0(1.0), 45.2\u00b0(0.13), 50.1\u00b0(0.9), 55.4\u00b0(0.14), 61.1\u00b0(0.1), 63.0\u00b0(0.07), 67.7\u00b0(0.08), 69.7\u00b0(0.13), 70.4\u00b0(0.15), 76.6\u00b0(0.23), 78.6\u00b0(0.19), 83.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134440", "output": "4.63 4.63 2.95\n90 90 120\nCr 0.333 0.667 0.000\nCd 0.000 0.000 0.000\nF 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.68), 22.9\u00b0(1.0), 23.6\u00b0(0.34), 24.6\u00b0(0.18), 27.2\u00b0(0.33), 35.6\u00b0(0.53), 38.3\u00b0(0.52), 39.2\u00b0(0.12), 44.0\u00b0(0.08), 46.3\u00b0(0.36), 50.4\u00b0(0.17), 55.6\u00b0(0.07), 56.3\u00b0(0.1), 57.4\u00b0(0.17), 59.2\u00b0(0.1), 60.2\u00b0(0.11), 61.8\u00b0(0.06), 63.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34222", "output": "4.60 4.71 5.08\n122 116 89\nLi 0.006 0.885 0.705\nLi 0.486 0.301 0.760\nLi 0.752 0.176 0.196\nLi 0.177 0.760 0.141\nC 0.466 0.530 0.450\nO 0.767 0.502 0.683\nO 0.535 0.559 0.218\nO 0.191 0.223 0.247\nO 0.394 0.838 0.654"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KC.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.24), 23.5\u00b0(0.57), 24.6\u00b0(0.28), 27.1\u00b0(0.28), 32.3\u00b0(0.33), 33.5\u00b0(0.4), 34.3\u00b0(1.0), 42.0\u00b0(0.18), 50.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9122", "output": "7.57 7.57 9.01\n114 114 90\nK 0.942 0.250 0.500\nK 0.750 0.942 0.000\nK 0.250 0.558 -0.000\nK 0.558 0.750 0.500\nK 0.058 0.750 0.500\nK 0.250 0.058 -0.000\nK 0.750 0.442 0.000\nK 0.442 0.250 0.500\nC 0.934 0.684 0.750\nC 0.566 0.934 0.250\nC 0.684 0.816 0.250\nC 0.816 0.566 0.750\nC 0.066 0.316 0.250\nC 0.434 0.066 0.750\nC 0.316 0.184 0.750\nC 0.184 0.434 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Te2P.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.14), 27.4\u00b0(0.32), 30.8\u00b0(1.0), 34.2\u00b0(0.46), 36.3\u00b0(0.3), 40.7\u00b0(0.1), 47.2\u00b0(0.46), 48.3\u00b0(0.27), 57.4\u00b0(0.18), 59.6\u00b0(0.09), 61.0\u00b0(0.15), 69.9\u00b0(0.09), 77.4\u00b0(0.14), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12069", "output": "10.13 10.13 10.13\n21 21 21\nZr 0.618 0.618 0.618\nZr 0.382 0.382 0.382\nTe 0.221 0.221 0.221\nTe 0.779 0.779 0.779\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZn2P2.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.36), 26.9\u00b0(0.33), 29.9\u00b0(0.74), 34.1\u00b0(1.0), 40.7\u00b0(0.2), 44.8\u00b0(0.39), 52.3\u00b0(0.43), 53.0\u00b0(0.2), 54.9\u00b0(0.24), 55.4\u00b0(0.09), 65.3\u00b0(0.13), 73.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15805", "output": "4.04 4.04 7.23\n106 106 90\nBa 0.000 0.000 0.000\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nP 0.639 0.639 0.278\nP 0.361 0.361 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2DyPb.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 37.2\u00b0(0.96), 46.0\u00b0(0.31), 53.6\u00b0(0.17), 60.6\u00b0(0.38), 67.0\u00b0(0.32), 79.2\u00b0(0.1), 85.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161407", "output": "4.84 4.84 4.84\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nDy 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSb2Br2O3.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.48), 17.2\u00b0(0.2), 22.6\u00b0(0.34), 25.3\u00b0(0.21), 26.6\u00b0(0.26), 27.6\u00b0(1.0), 29.7\u00b0(0.79), 30.4\u00b0(0.6), 31.3\u00b0(0.21), 32.5\u00b0(0.22), 35.0\u00b0(0.51), 36.2\u00b0(0.31), 36.6\u00b0(0.18), 40.4\u00b0(0.19), 41.9\u00b0(0.13), 45.3\u00b0(0.14), 45.7\u00b0(0.14), 48.8\u00b0(0.13), 51.8\u00b0(0.14), 62.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60699", "output": "5.26 8.08 7.96\n86 81 83\nCo 0.529 0.287 0.483\nCo 0.471 0.713 0.517\nSb 0.101 0.034 0.299\nSb 0.074 0.482 0.292\nSb 0.899 0.966 0.701\nSb 0.926 0.518 0.708\nBr 0.649 0.788 0.213\nBr 0.351 0.212 0.787\nBr 0.752 0.305 0.124\nBr 0.248 0.695 0.876\nO 0.217 0.914 0.518\nO 0.770 0.753 0.638\nO 0.765 0.466 0.485\nO 0.235 0.534 0.515\nO 0.783 0.086 0.482\nO 0.230 0.247 0.362"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPt3O4.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 36.8\u00b0(0.41), 53.0\u00b0(0.39), 63.1\u00b0(0.41), 66.2\u00b0(0.11), 78.2\u00b0(0.06), 86.8\u00b0(0.09), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168764", "output": "6.91 6.91 6.91\n60 60 60\nTl 0.500 0.500 0.500\nTl 0.000 0.000 -0.000\nPt 0.000 0.000 0.500\nPt 0.500 0.500 -0.000\nPt 0.000 0.500 -0.000\nPt 0.500 0.000 0.500\nPt 0.500 0.000 -0.000\nPt 0.000 0.500 0.500\nO 0.857 0.857 0.857\nO 0.143 0.143 0.143\nO 0.429 0.857 0.857\nO 0.857 0.429 0.857\nO 0.571 0.143 0.143\nO 0.143 0.571 0.143\nO 0.857 0.857 0.429\nO 0.143 0.143 0.571"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCr2CoO6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.7\u00b0(0.22), 37.1\u00b0(0.13), 38.4\u00b0(0.06), 44.4\u00b0(0.38), 45.4\u00b0(0.16), 49.2\u00b0(0.06), 58.7\u00b0(0.09), 65.3\u00b0(0.15), 68.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48136", "output": "2.87 5.80 6.33\n103 103 89\nLi 0.336 0.176 0.671\nCr 0.012 0.989 0.023\nCr 0.327 0.669 0.655\nCo 0.661 0.339 0.322\nO 0.504 0.212 0.007\nO 0.171 0.555 0.342\nO 0.165 0.117 0.330\nO 0.843 0.901 0.685\nO 0.821 0.437 0.642\nO 0.492 0.772 0.983"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmHg2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.16), 33.4\u00b0(0.89), 35.9\u00b0(1.0), 44.9\u00b0(0.23), 49.8\u00b0(0.32), 53.5\u00b0(0.11), 62.9\u00b0(0.31), 64.6\u00b0(0.17), 66.1\u00b0(0.34), 76.1\u00b0(0.1), 88.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36236", "output": "5.00 5.00 3.43\n90 89 120\nSm 0.000 0.000 0.000\nHg 0.667 0.333 0.500\nHg 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3Mg2VS8.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.79), 16.5\u00b0(0.12), 27.3\u00b0(0.85), 28.6\u00b0(0.23), 33.3\u00b0(1.0), 36.4\u00b0(0.25), 43.9\u00b0(0.19), 47.5\u00b0(0.44), 48.1\u00b0(0.43), 59.2\u00b0(0.18), 60.2\u00b0(0.05), 69.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122249", "output": "7.66 7.57 7.66\n59 60 59\nLu 0.500 0.500 0.500\nLu 0.500 0.500 0.000\nLu 0.000 0.500 0.500\nMg 0.876 0.873 0.876\nMg 0.124 0.127 0.124\nV 0.500 1.000 0.500\nS 0.733 0.762 0.733\nS 0.267 0.238 0.729\nS 0.255 0.734 0.255\nS 0.729 0.238 0.267\nS 0.745 0.266 0.745\nS 0.271 0.762 0.733\nS 0.267 0.238 0.267\nS 0.733 0.762 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAg.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.8\u00b0(0.18), 59.5\u00b0(0.36), 69.9\u00b0(0.11), 79.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14085", "output": "3.81 3.81 3.81\n90 90 90\nLa 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgPb.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.18), 26.9\u00b0(1.0), 38.3\u00b0(0.91), 47.4\u00b0(0.3), 55.3\u00b0(0.15), 62.6\u00b0(0.39), 69.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168510", "output": "4.70 4.70 4.70\n60 60 60\nLi -0.000 0.000 -0.000\nLi 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaThF6.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.67), 16.2\u00b0(0.61), 19.8\u00b0(1.0), 27.9\u00b0(0.95), 28.2\u00b0(0.72), 30.5\u00b0(0.29), 34.7\u00b0(0.18), 38.1\u00b0(0.09), 40.1\u00b0(0.67), 44.9\u00b0(0.18), 45.3\u00b0(0.24), 46.2\u00b0(0.1), 49.3\u00b0(0.08), 49.8\u00b0(0.67), 55.0\u00b0(0.18), 56.7\u00b0(0.15), 58.4\u00b0(0.08), 66.0\u00b0(0.17), 70.4\u00b0(0.09), 80.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25797", "output": "6.32 6.32 7.86\n90 90 119\nK 0.333 0.667 0.390\nK 0.667 0.333 0.610\nNa 0.000 0.000 0.237\nNa 0.000 0.000 0.763\nTh 0.667 0.333 0.124\nTh 0.333 0.667 0.876\nF 0.613 0.690 0.099\nF 0.724 0.105 0.327\nF 0.690 0.078 0.901\nF 0.387 0.310 0.901\nF 0.619 0.724 0.673\nF 0.078 0.387 0.099\nF 0.922 0.613 0.901\nF 0.895 0.619 0.327\nF 0.310 0.922 0.099\nF 0.381 0.276 0.327\nF 0.276 0.895 0.673\nF 0.105 0.381 0.673"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAsPd5.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.05), 33.8\u00b0(0.21), 38.0\u00b0(0.11), 40.5\u00b0(1.0), 44.8\u00b0(0.43), 51.5\u00b0(0.08), 60.2\u00b0(0.11), 65.2\u00b0(0.13), 70.6\u00b0(0.12), 74.6\u00b0(0.1), 79.6\u00b0(0.24), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35467", "output": "4.05 4.05 7.10\n90 90 90\nIn 0.500 0.500 0.000\nAs 0.000 0.000 0.500\nPd 0.000 0.500 0.287\nPd 0.000 0.500 0.713\nPd 0.500 0.000 0.287\nPd 0.500 0.000 0.713\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnO2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.44), 26.1\u00b0(0.25), 31.0\u00b0(1.0), 33.1\u00b0(0.39), 37.3\u00b0(0.66), 41.0\u00b0(0.19), 42.6\u00b0(0.12), 50.7\u00b0(0.47), 53.8\u00b0(0.21), 56.6\u00b0(0.08), 57.8\u00b0(0.23), 60.7\u00b0(0.06), 63.4\u00b0(0.27), 64.6\u00b0(0.27), 70.9\u00b0(0.07), 79.5\u00b0(0.07), 81.6\u00b0(0.08), 82.9\u00b0(0.17), 87.7\u00b0(0.06), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134401", "output": "3.41 3.41 5.41\n90 90 90\nCa 0.500 0.500 0.494\nSn 0.000 0.000 0.024\nO 0.000 0.000 0.421\nO 0.500 0.500 0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCuNiSn.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.15), 40.4\u00b0(1.0), 58.5\u00b0(0.15), 73.5\u00b0(0.31), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187414", "output": "4.46 4.46 4.46\n59 60 60\nSc 0.750 0.750 0.750\nNi -0.000 -0.000 -0.000\nSn 0.250 0.250 0.250\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAuO.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.08), 20.8\u00b0(1.0), 26.8\u00b0(0.82), 34.2\u00b0(0.92), 35.4\u00b0(0.24), 41.4\u00b0(0.34), 42.4\u00b0(0.15), 46.5\u00b0(0.23), 50.9\u00b0(0.28), 55.3\u00b0(0.11), 56.3\u00b0(0.13), 58.4\u00b0(0.09), 59.7\u00b0(0.18), 60.5\u00b0(0.1), 62.7\u00b0(0.15), 66.4\u00b0(0.06), 70.4\u00b0(0.11), 72.2\u00b0(0.14), 74.8\u00b0(0.09), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114448", "output": "4.40 6.71 4.27\n90 90 130\nBa 0.167 0.333 0.000\nAu 0.167 -0.167 0.000\nO 0.667 0.833 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGa5Ni.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.22), 31.9\u00b0(0.57), 32.9\u00b0(0.13), 38.5\u00b0(0.22), 39.1\u00b0(1.0), 41.7\u00b0(0.6), 54.1\u00b0(0.06), 58.1\u00b0(0.25), 60.5\u00b0(0.2), 60.9\u00b0(0.1), 68.9\u00b0(0.06), 70.0\u00b0(0.11), 74.4\u00b0(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162930", "output": "4.33 4.33 7.01\n90 90 90\nGa 0.500 0.500 -0.000\nGa 0.500 -0.000 0.314\nGa -0.000 0.500 0.314\nGa 0.500 -0.000 0.686\nGa 0.000 0.500 0.686\nNi 0.000 0.000 0.500\nPr 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPb3.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 36.5\u00b0(0.55), 52.5\u00b0(0.36), 62.5\u00b0(0.45), 65.7\u00b0(0.13), 77.5\u00b0(0.07), 86.0\u00b0(0.2), 88.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126405", "output": "4.93 4.93 4.93\n90 90 90\nNd 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Mg.\nThe XRD pattern shows main peaks at: 8.3\u00b0(0.08), 22.9\u00b0(0.53), 25.0\u00b0(0.25), 27.1\u00b0(1.0), 30.3\u00b0(0.52), 33.6\u00b0(0.06), 39.7\u00b0(0.31), 43.4\u00b0(0.19), 45.9\u00b0(0.1), 47.9\u00b0(0.19), 49.6\u00b0(0.12), 50.8\u00b0(0.14), 51.9\u00b0(0.31), 63.1\u00b0(0.06), 66.6\u00b0(0.15), 69.0\u00b0(0.05), 69.9\u00b0(0.06), 71.6\u00b0(0.08), 77.2\u00b0(0.08), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65655", "output": "4.17 4.17 10.68\n90 90 90\nBa 0.500 0.500 0.000\nSr 0.000 0.000 0.694\nSr 0.000 0.000 0.306\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTi6Se8.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.83), 30.6\u00b0(0.64), 31.3\u00b0(1.0), 32.4\u00b0(0.68), 37.3\u00b0(0.85), 37.8\u00b0(0.49), 44.4\u00b0(0.79), 50.5\u00b0(0.26), 53.0\u00b0(0.45), 60.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172713", "output": "3.61 9.90 9.90\n120 89 89\nK 0.500 0.000 0.000\nTi 0.749 0.362 0.871\nTi 0.749 0.129 0.491\nTi 0.749 0.509 0.638\nTi 0.251 0.638 0.129\nTi 0.251 0.871 0.509\nTi 0.251 0.491 0.362\nSe 0.751 0.667 0.333\nSe 0.249 0.333 0.667\nSe 0.752 0.049 0.701\nSe 0.752 0.299 0.348\nSe 0.752 0.652 0.951\nSe 0.248 0.951 0.299\nSe 0.248 0.701 0.652\nSe 0.248 0.349 0.049"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NaTl.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.3), 29.1\u00b0(1.0), 34.3\u00b0(0.18), 41.7\u00b0(0.21), 45.6\u00b0(0.08), 51.7\u00b0(0.44), 55.1\u00b0(0.06), 60.4\u00b0(0.14), 63.5\u00b0(0.07), 68.5\u00b0(0.19), 83.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161186", "output": "6.13 6.13 6.13\n60 60 60\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.000\nNa 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2S3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.22), 27.6\u00b0(0.14), 32.7\u00b0(0.09), 33.8\u00b0(1.0), 40.7\u00b0(0.15), 44.6\u00b0(0.53), 51.1\u00b0(0.11), 52.2\u00b0(0.42), 59.0\u00b0(0.2), 63.6\u00b0(0.12), 71.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151340", "output": "6.50 6.50 6.50\n55 55 55\nAl 0.150 0.150 0.150\nAl 0.350 0.350 0.350\nAl 0.850 0.850 0.850\nAl 0.650 0.650 0.650\nS 0.944 0.250 0.556\nS 0.556 0.944 0.250\nS 0.250 0.556 0.944\nS 0.056 0.750 0.444\nS 0.444 0.056 0.750\nS 0.750 0.444 0.056"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAsPt.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.07), 24.3\u00b0(0.18), 33.1\u00b0(1.0), 37.4\u00b0(0.12), 41.5\u00b0(0.61), 47.9\u00b0(0.06), 54.1\u00b0(0.27), 70.4\u00b0(0.25), 75.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142111", "output": "4.35 4.35 15.61\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.000 0.000 0.000\nSm 0.000 0.000 0.250\nSm 0.000 0.000 0.750\nAs 0.333 0.667 0.883\nAs 0.667 0.333 0.117\nAs 0.667 0.333 0.383\nAs 0.333 0.667 0.617\nPt 0.333 0.667 0.366\nPt 0.667 0.333 0.634\nPt 0.667 0.333 0.866\nPt 0.333 0.667 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4CaMn2S2O6.\nThe XRD pattern shows main peaks at: 5.2\u00b0(0.88), 10.5\u00b0(0.24), 23.5\u00b0(0.13), 31.3\u00b0(1.0), 32.6\u00b0(0.54), 33.1\u00b0(0.12), 35.3\u00b0(0.14), 36.4\u00b0(0.12), 39.2\u00b0(0.07), 42.5\u00b0(0.11), 46.8\u00b0(0.42), 57.4\u00b0(0.36), 60.0\u00b0(0.05), 68.4\u00b0(0.13), 77.1\u00b0(0.07), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11588", "output": "3.88 3.88 16.85\n90 90 90\nSr 0.000 0.500 0.797\nSr 0.500 0.000 0.203\nSr 0.000 0.500 0.581\nSr 0.500 0.000 0.419\nCa 0.500 0.500 0.000\nMn 0.500 0.000 0.682\nMn 0.000 0.500 0.318\nS 0.500 0.000 0.888\nS 0.000 0.500 0.112\nO 0.000 0.000 0.698\nO 0.500 0.500 0.699\nO 0.500 0.500 0.301\nO 0.000 0.000 0.302\nO 0.500 0.000 0.565\nO 0.000 0.500 0.435"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnS.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.1), 45.2\u00b0(1.0), 65.8\u00b0(0.16), 83.4\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78654", "output": "4.02 4.02 4.02\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nS 0.250 0.250 0.250\nS 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Sm.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 34.4\u00b0(0.52), 49.5\u00b0(0.33), 58.7\u00b0(0.41), 61.6\u00b0(0.12), 72.5\u00b0(0.06), 80.3\u00b0(0.18), 82.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128380", "output": "5.21 5.21 5.21\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nSm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 25.9\u00b0(1.0), 36.9\u00b0(0.44), 60.1\u00b0(0.32), 84.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25243", "output": "4.22 4.22 4.22\n109 109 109\nC -0.000 0.326 -0.000\nC 0.674 0.674 0.674\nC 0.000 0.000 0.326\nC 0.326 0.000 0.000\nC -0.000 -0.000 0.674\nC 0.326 0.326 0.326\nC 0.000 0.674 0.000\nC 0.674 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbInAu.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.13), 26.2\u00b0(0.11), 32.2\u00b0(0.74), 35.0\u00b0(1.0), 40.0\u00b0(0.52), 42.1\u00b0(0.37), 46.0\u00b0(0.24), 48.5\u00b0(0.11), 54.1\u00b0(0.1), 59.2\u00b0(0.12), 62.6\u00b0(0.28), 64.5\u00b0(0.36), 74.0\u00b0(0.12), 78.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54815", "output": "7.81 7.81 3.94\n90 90 120\nYb 0.000 0.597 0.500\nYb 0.597 0.000 0.500\nYb 0.403 0.403 0.500\nIn 0.000 0.265 0.000\nIn 0.265 0.000 0.000\nIn 0.735 0.735 0.000\nAu 0.000 0.000 0.500\nAu 0.667 0.333 0.000\nAu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2S3.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 23.9\u00b0(0.41), 25.0\u00b0(0.41), 25.4\u00b0(0.19), 26.3\u00b0(0.72), 28.4\u00b0(0.93), 29.2\u00b0(0.96), 31.7\u00b0(0.64), 32.0\u00b0(0.58), 35.0\u00b0(0.56), 38.8\u00b0(0.24), 39.7\u00b0(0.19), 41.2\u00b0(0.44), 43.6\u00b0(0.35), 44.5\u00b0(0.19), 46.7\u00b0(0.23), 48.3\u00b0(0.19), 50.1\u00b0(0.25), 52.2\u00b0(0.21), 54.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175659", "output": "6.13 7.32 12.22\n90 90 90\nTl 0.976 0.546 0.049\nTl 0.476 0.954 0.951\nTl 0.024 0.046 0.451\nTl 0.524 0.454 0.549\nTl 0.423 0.208 0.204\nTl 0.923 0.292 0.796\nTl 0.577 0.708 0.296\nTl 0.077 0.792 0.704\nS 0.469 0.552 0.060\nS 0.969 0.948 0.940\nS 0.531 0.052 0.440\nS 0.031 0.448 0.560\nS 0.464 0.425 0.906\nS 0.964 0.075 0.094\nS 0.536 0.925 0.594\nS 0.036 0.575 0.406\nS 0.517 0.627 0.788\nS 0.017 0.873 0.212\nS 0.483 0.127 0.712\nS 0.983 0.373 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Pt2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.1), 29.7\u00b0(0.81), 34.4\u00b0(1.0), 34.9\u00b0(0.13), 42.5\u00b0(0.46), 47.5\u00b0(0.13), 50.8\u00b0(0.18), 55.8\u00b0(0.52), 61.7\u00b0(0.16), 64.3\u00b0(0.1), 70.0\u00b0(0.14), 72.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107062", "output": "5.80 5.80 5.80\n136 136 62\nDy 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nSi 0.750 0.250 0.500\nPt 0.635 0.635 -0.000\nPt 0.365 0.365 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZn.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.1), 29.2\u00b0(1.0), 41.5\u00b0(0.4), 42.2\u00b0(0.38), 50.9\u00b0(0.06), 52.2\u00b0(0.18), 60.6\u00b0(0.11), 68.2\u00b0(0.16), 69.2\u00b0(0.15), 75.2\u00b0(0.06), 76.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102854", "output": "4.36 4.36 4.36\n58 58 58\nCa 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbIO.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.05), 24.2\u00b0(0.42), 27.1\u00b0(1.0), 36.6\u00b0(0.63), 38.8\u00b0(0.39), 46.2\u00b0(0.48), 54.4\u00b0(0.1), 56.0\u00b0(0.13), 57.4\u00b0(0.11), 61.8\u00b0(0.12), 63.3\u00b0(0.19), 64.6\u00b0(0.08), 68.8\u00b0(0.24), 70.0\u00b0(0.08), 75.4\u00b0(0.08), 76.6\u00b0(0.06), 84.3\u00b0(0.08), 88.2\u00b0(0.05), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115112", "output": "3.29 3.29 7.37\n90 90 90\nSb 0.000 0.000 0.584\nI 0.000 0.000 0.019\nO 0.000 0.000 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: POsS.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.07), 23.9\u00b0(1.0), 30.7\u00b0(0.37), 31.0\u00b0(0.29), 32.5\u00b0(0.29), 32.9\u00b0(0.34), 37.2\u00b0(0.12), 41.7\u00b0(0.08), 45.6\u00b0(0.22), 48.9\u00b0(0.3), 49.4\u00b0(0.21), 50.6\u00b0(0.2), 51.5\u00b0(0.06), 52.2\u00b0(0.08), 54.7\u00b0(0.18), 55.3\u00b0(0.06), 59.6\u00b0(0.12), 73.6\u00b0(0.08), 76.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151809", "output": "5.83 5.83 5.90\n69 90 90\nP 0.624 0.850 0.375\nP 0.124 0.150 0.125\nP 0.376 0.150 0.625\nP 0.876 0.850 0.875\nOs 0.997 0.728 0.292\nOs 0.497 0.272 0.208\nOs 0.003 0.272 0.708\nOs 0.503 0.728 0.792\nS 0.377 0.663 0.191\nS 0.877 0.337 0.309\nS 0.623 0.337 0.809\nS 0.123 0.663 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTeCl.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.25), 18.6\u00b0(0.18), 24.6\u00b0(1.0), 26.3\u00b0(0.1), 28.0\u00b0(0.32), 31.0\u00b0(0.22), 35.1\u00b0(0.38), 37.6\u00b0(0.57), 40.0\u00b0(0.11), 45.5\u00b0(0.32), 50.5\u00b0(0.12), 54.3\u00b0(0.13), 56.9\u00b0(0.19), 58.7\u00b0(0.15), 60.4\u00b0(0.13), 64.6\u00b0(0.23), 77.3\u00b0(0.06), 81.0\u00b0(0.06), 84.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117575", "output": "3.62 3.62 9.56\n90 90 90\nBa 0.000 0.000 0.377\nTe 0.000 0.000 0.017\nCl 0.000 0.000 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrOF.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 23.5\u00b0(0.31), 24.4\u00b0(0.19), 30.4\u00b0(0.34), 31.1\u00b0(0.21), 38.6\u00b0(0.15), 40.7\u00b0(0.13), 42.4\u00b0(0.21), 45.3\u00b0(0.19), 45.7\u00b0(0.11), 46.2\u00b0(0.07), 46.8\u00b0(0.33), 48.0\u00b0(0.06), 52.1\u00b0(0.1), 57.3\u00b0(0.09), 58.6\u00b0(0.15), 63.2\u00b0(0.06), 75.7\u00b0(0.07), 78.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118315", "output": "4.27 4.27 4.67\n90 90 117\nSr 0.663 0.670 0.000\nO 0.016 0.319 0.000\nF 0.322 0.011 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3GaO6.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.13), 22.3\u00b0(0.07), 29.8\u00b0(1.0), 31.4\u00b0(0.11), 32.2\u00b0(0.2), 34.6\u00b0(0.09), 44.9\u00b0(0.22), 45.6\u00b0(0.18), 50.0\u00b0(0.2), 56.0\u00b0(0.14), 58.6\u00b0(0.16), 60.0\u00b0(0.08), 60.7\u00b0(0.12), 77.7\u00b0(0.06), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59131", "output": "5.56 7.30 7.30\n102 90 90\nSm 0.531 0.298 0.087\nSm 0.531 0.913 0.702\nSm 0.031 0.087 0.298\nSm 0.577 0.397 0.603\nSm 0.077 0.603 0.397\nSm 0.031 0.702 0.913\nGa 1.000 0.192 0.808\nGa 0.500 0.808 0.192\nO 0.326 0.895 0.418\nO 0.826 0.105 0.582\nO 0.831 0.784 0.216\nO 0.803 0.355 0.326\nO 0.303 0.645 0.674\nO 0.803 0.674 0.645\nO 0.303 0.326 0.355\nO 0.863 0.040 0.960\nO 0.363 0.960 0.040\nO 0.331 0.216 0.784\nO 0.826 0.418 0.895\nO 0.326 0.582 0.105"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgSn2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 38.4\u00b0(0.62), 39.1\u00b0(0.3), 44.8\u00b0(0.17), 46.1\u00b0(0.33), 56.5\u00b0(0.1), 61.0\u00b0(0.1), 62.0\u00b0(0.07), 69.0\u00b0(0.05), 70.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169432", "output": "4.61 4.61 10.64\n102 102 90\nLi 0.199 0.449 0.399\nLi 0.449 0.199 0.899\nLi 0.801 0.551 0.601\nLi 0.551 0.801 0.101\nAg 0.625 0.375 0.250\nAg 0.375 0.625 0.750\nSn 0.703 0.953 0.407\nSn 0.953 0.703 0.907\nSn 0.297 0.047 0.593\nSn 0.047 0.297 0.093"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2Au4S3.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.23), 19.8\u00b0(0.31), 23.1\u00b0(0.18), 23.6\u00b0(0.25), 25.0\u00b0(0.36), 28.9\u00b0(0.64), 29.6\u00b0(0.31), 29.9\u00b0(0.87), 30.8\u00b0(0.77), 31.2\u00b0(0.45), 33.5\u00b0(1.0), 35.1\u00b0(0.41), 36.2\u00b0(0.19), 38.0\u00b0(0.84), 40.3\u00b0(0.63), 47.1\u00b0(0.46), 47.8\u00b0(0.36), 48.5\u00b0(0.23), 57.5\u00b0(0.18), 64.3\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13064", "output": "4.82 7.61 12.08\n90 90 90\nTl 0.730 0.778 0.500\nTl 0.730 0.222 0.500\nTl 0.270 0.722 0.000\nTl 0.270 0.278 0.000\nAu 0.442 0.500 0.660\nAu 0.000 0.250 0.250\nAu 0.558 0.000 0.840\nAu 0.442 0.500 0.340\nAu 0.000 0.750 0.250\nAu 0.000 0.750 0.750\nAu 0.000 0.250 0.750\nAu 0.558 0.000 0.160\nS 0.832 0.000 0.000\nS 0.168 0.500 0.500\nS 0.751 0.500 0.190\nS 0.751 0.500 0.810\nS 0.249 0.000 0.690\nS 0.249 0.000 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2MgGe2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.17), 21.1\u00b0(0.09), 24.7\u00b0(0.17), 27.7\u00b0(0.12), 32.7\u00b0(0.28), 35.0\u00b0(1.0), 39.5\u00b0(0.19), 42.9\u00b0(0.16), 45.3\u00b0(0.05), 52.3\u00b0(0.12), 53.9\u00b0(0.08), 57.0\u00b0(0.18), 58.6\u00b0(0.07), 59.8\u00b0(0.1), 69.9\u00b0(0.1), 71.3\u00b0(0.08), 73.5\u00b0(0.11), 74.3\u00b0(0.08), 81.0\u00b0(0.07), 89.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40957", "output": "7.21 7.21 4.21\n90 90 90\nHo 0.177 0.323 0.500\nHo 0.323 0.823 0.500\nHo 0.677 0.177 0.500\nHo 0.823 0.677 0.500\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nGe 0.125 0.625 0.000\nGe 0.375 0.125 0.000\nGe 0.625 0.875 0.000\nGe 0.875 0.375 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Al2.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.47), 28.2\u00b0(0.51), 30.8\u00b0(0.39), 32.2\u00b0(1.0), 33.1\u00b0(0.09), 34.1\u00b0(0.76), 34.5\u00b0(0.63), 36.6\u00b0(0.26), 45.5\u00b0(0.14), 48.2\u00b0(0.16), 50.6\u00b0(0.12), 51.9\u00b0(0.2), 53.2\u00b0(0.3), 54.7\u00b0(0.15), 55.7\u00b0(0.1), 57.4\u00b0(0.12), 58.3\u00b0(0.13), 60.7\u00b0(0.21), 62.7\u00b0(0.13), 68.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55030", "output": "8.21 8.21 7.55\n90 90 90\nDy 0.500 0.000 0.506\nDy 0.350 0.650 0.756\nDy 0.797 0.797 0.756\nDy 0.000 0.500 0.006\nDy 0.703 0.297 0.256\nDy 0.150 0.150 0.256\nDy 0.850 0.850 0.256\nDy 0.203 0.203 0.756\nDy 0.297 0.703 0.256\nDy 0.000 0.500 0.506\nDy 0.650 0.350 0.756\nDy 0.500 0.000 0.006\nAl 0.881 0.119 0.562\nAl 0.619 0.619 0.062\nAl 0.619 0.619 0.450\nAl 0.119 0.881 0.562\nAl 0.119 0.881 0.950\nAl 0.381 0.381 0.062\nAl 0.881 0.119 0.950\nAl 0.381 0.381 0.450"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPt2O4.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.72), 22.0\u00b0(0.28), 31.2\u00b0(0.2), 35.0\u00b0(1.0), 38.5\u00b0(0.45), 44.8\u00b0(0.12), 47.6\u00b0(0.15), 50.4\u00b0(0.09), 55.6\u00b0(0.21), 58.1\u00b0(0.26), 60.5\u00b0(0.21), 65.2\u00b0(0.13), 67.4\u00b0(0.13), 74.0\u00b0(0.07), 76.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85918", "output": "5.73 5.73 5.73\n90 90 90\nCa 0.000 0.000 0.500\nCa 0.500 0.500 0.000\nPt 0.000 0.757 0.000\nPt 0.000 0.243 0.000\nPt 0.500 0.000 0.243\nPt 0.500 0.000 0.757\nO 0.250 0.244 0.244\nO 0.750 0.244 0.244\nO 0.250 0.756 0.244\nO 0.750 0.756 0.244\nO 0.250 0.756 0.756\nO 0.750 0.244 0.756\nO 0.750 0.756 0.756\nO 0.250 0.244 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4HfIr.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.36), 31.2\u00b0(1.0), 32.6\u00b0(0.29), 46.8\u00b0(0.16), 49.8\u00b0(0.33), 54.6\u00b0(0.3), 61.7\u00b0(0.07), 64.2\u00b0(0.11), 65.1\u00b0(0.12), 74.7\u00b0(0.08), 77.1\u00b0(0.21), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66193", "output": "6.72 6.72 6.72\n60 60 60\nBa 0.122 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.122 0.626\nBa 0.626 0.626 0.122\nHf 0.250 0.250 0.250\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiH.\nThe XRD pattern shows main peaks at: 20.9\u00b0(1.0), 24.2\u00b0(0.45), 34.4\u00b0(0.43), 40.6\u00b0(0.51), 42.5\u00b0(0.14), 49.5\u00b0(0.08), 54.3\u00b0(0.23), 55.8\u00b0(0.18), 61.7\u00b0(0.17), 65.9\u00b0(0.17), 72.6\u00b0(0.05), 76.5\u00b0(0.16), 77.8\u00b0(0.09), 82.9\u00b0(0.07), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137940", "output": "5.21 5.21 5.21\n60 60 60\nBa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiNi2.\nThe XRD pattern shows main peaks at: 35.6\u00b0(0.19), 44.0\u00b0(1.0), 46.4\u00b0(0.49), 60.3\u00b0(0.07), 66.0\u00b0(0.08), 67.7\u00b0(0.15), 79.3\u00b0(0.13), 84.3\u00b0(0.28), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106316", "output": "2.77 2.77 6.14\n90 90 90\nZn 0.500 0.500 0.500\nSi 0.500 0.500 0.000\nNi 0.000 0.000 0.782\nNi 0.000 0.000 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AlF6.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.08), 29.4\u00b0(1.0), 36.2\u00b0(0.38), 42.0\u00b0(0.69), 46.0\u00b0(0.1), 52.1\u00b0(0.26), 55.6\u00b0(0.07), 61.0\u00b0(0.37), 69.1\u00b0(0.21), 76.8\u00b0(0.09), 84.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61646", "output": "6.08 6.08 6.08\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nK 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nF 0.287 0.713 0.713\nF 0.713 0.287 0.287\nF 0.713 0.287 0.713\nF 0.287 0.713 0.287\nF 0.287 0.287 0.713\nF 0.713 0.713 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Cu.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 41.9\u00b0(0.45), 60.8\u00b0(0.31), 72.8\u00b0(0.36), 76.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55158", "output": "4.31 4.31 4.31\n90 90 90\nZr 0.000 0.500 0.500\nZr 0.500 0.000 0.500\nZr 0.500 0.500 0.000\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuRh7.\nThe XRD pattern shows main peaks at: 41.0\u00b0(1.0), 47.7\u00b0(0.48), 69.7\u00b0(0.28), 84.2\u00b0(0.36), 88.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191340", "output": "5.39 5.39 5.39\n60 60 60\nRh -0.000 0.000 -0.000\nRh 0.500 -0.000 -0.000\nRh 0.500 0.500 -0.000\nRh -0.000 0.000 0.500\nRh -0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.000\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2Te2Se.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.08), 28.4\u00b0(1.0), 31.9\u00b0(0.08), 34.0\u00b0(0.08), 38.5\u00b0(0.31), 40.9\u00b0(0.06), 42.5\u00b0(0.41), 46.1\u00b0(0.13), 51.9\u00b0(0.2), 58.7\u00b0(0.09), 69.2\u00b0(0.16), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2244", "output": "10.39 10.39 10.39\n23 23 23\nSb 0.893 0.893 0.893\nSb 0.107 0.107 0.107\nTe 0.716 0.716 0.716\nTe 0.284 0.284 0.284\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSb2.\nThe XRD pattern shows main peaks at: 31.7\u00b0(0.15), 34.3\u00b0(1.0), 37.2\u00b0(0.17), 38.6\u00b0(0.06), 42.2\u00b0(0.21), 43.4\u00b0(0.26), 58.2\u00b0(0.2), 60.1\u00b0(0.15), 65.6\u00b0(0.08), 69.0\u00b0(0.16), 78.5\u00b0(0.07), 80.2\u00b0(0.09), 82.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93737", "output": "5.64 5.45 5.45\n74 58 58\nFe 0.750 0.000 0.000\nFe 0.250 0.000 0.000\nSb 0.337 0.500 0.825\nSb 0.663 0.500 0.175\nSb 0.837 0.825 0.500\nSb 0.163 0.175 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3PO4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.1), 19.9\u00b0(0.3), 20.8\u00b0(0.28), 22.2\u00b0(0.13), 30.3\u00b0(1.0), 32.8\u00b0(0.65), 34.5\u00b0(0.94), 45.3\u00b0(0.3), 53.8\u00b0(0.4), 59.7\u00b0(0.34), 64.5\u00b0(0.17), 65.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172089", "output": "5.90 10.54 9.02\n31 49 56\nNa 0.324 0.494 0.251\nNa 0.598 0.491 0.510\nNa 0.668 -0.006 0.763\nNa 0.180 0.994 0.251\nNa 0.812 0.494 0.763\nNa 0.394 0.991 0.510\nP 0.928 0.001 -0.000\nP 0.065 0.501 -0.000\nO 0.316 0.411 0.090\nO 0.933 0.286 0.715\nO 0.129 0.406 0.908\nO 0.753 0.406 0.283\nO 0.677 0.911 0.090\nO 0.239 0.906 0.908\nO 0.864 0.906 0.283\nO 0.059 0.786 0.715"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 20.2\u00b0(0.63), 22.2\u00b0(0.28), 33.6\u00b0(0.1), 34.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57544", "output": "9.23 9.23 5.27\n90 90 120\nSi 0.558 0.117 0.750\nSi 0.117 0.558 0.250\nSi 0.442 0.558 0.250\nSi 0.442 0.883 0.250\nSi 0.558 0.442 0.750\nSi 0.883 0.442 0.750\nO 0.524 0.762 0.250\nO 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.476 0.238 0.750\nO 0.762 0.524 0.750\nO 0.000 0.500 0.000\nO 0.500 0.000 0.500\nO 0.500 0.000 0.000\nO 0.238 0.762 0.250\nO 0.762 0.238 0.750\nO 0.238 0.476 0.250\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCu3.\nThe XRD pattern shows main peaks at: 42.5\u00b0(1.0), 49.1\u00b0(0.17), 49.6\u00b0(0.33), 72.4\u00b0(0.19), 72.8\u00b0(0.1), 87.3\u00b0(0.12), 88.1\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175973", "output": "4.53 4.53 4.53\n132 132 70\nGa 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiAs2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(1.0), 30.1\u00b0(0.12), 33.0\u00b0(0.05), 43.0\u00b0(0.21), 45.3\u00b0(0.38), 51.4\u00b0(0.27), 55.3\u00b0(0.15), 62.5\u00b0(0.06), 72.6\u00b0(0.09), 80.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36581", "output": "5.95 5.95 6.86\n115 115 90\nMg 0.500 0.500 0.000\nMg 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nAs 0.125 0.658 0.750\nAs 0.342 0.375 0.250\nAs 0.908 0.875 0.250\nAs 0.625 0.092 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CN2.\nThe XRD pattern shows main peaks at: 34.6\u00b0(0.5), 36.2\u00b0(1.0), 38.2\u00b0(0.35), 47.1\u00b0(0.05), 50.9\u00b0(0.15), 52.1\u00b0(0.29), 54.4\u00b0(0.06), 60.9\u00b0(0.08), 66.4\u00b0(0.06), 67.1\u00b0(0.06), 68.6\u00b0(0.06), 73.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26078", "output": "3.53 3.53 5.50\n76 76 89\nNa 0.323 0.323 0.309\nNa 0.677 0.677 0.691\nC 0.000 0.000 0.000\nN 0.160 0.160 0.774\nN 0.840 0.840 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S2I.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.79), 23.9\u00b0(0.89), 25.3\u00b0(0.16), 28.0\u00b0(0.48), 28.4\u00b0(1.0), 29.6\u00b0(0.81), 30.1\u00b0(0.51), 33.4\u00b0(0.6), 33.9\u00b0(0.5), 36.7\u00b0(0.42), 42.6\u00b0(0.23), 43.7\u00b0(0.28), 44.2\u00b0(0.18), 46.5\u00b0(0.3), 47.6\u00b0(0.17), 52.1\u00b0(0.19), 53.1\u00b0(0.3), 53.9\u00b0(0.15), 56.2\u00b0(0.14), 60.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136839", "output": "3.51 4.18 6.86\n70 90 115\nS 0.656 0.376 0.417\nS 0.742 0.547 0.651\nI -0.060 0.942 0.059"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAlZn.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.4), 26.4\u00b0(0.06), 34.7\u00b0(1.0), 40.5\u00b0(0.48), 47.1\u00b0(0.06), 52.5\u00b0(0.08), 54.4\u00b0(0.27), 58.1\u00b0(0.06), 63.9\u00b0(0.05), 68.3\u00b0(0.2), 70.0\u00b0(0.25), 73.7\u00b0(0.08), 87.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93680", "output": "4.45 4.45 6.97\n90 90 120\nTm 0.000 0.000 0.500\nTm 0.000 0.000 0.000\nAl 0.667 0.333 0.750\nAl 0.333 0.667 0.250\nZn 0.667 0.333 0.250\nZn 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTaO3.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.65), 31.8\u00b0(1.0), 39.2\u00b0(0.07), 45.5\u00b0(0.29), 51.3\u00b0(0.29), 56.6\u00b0(0.41), 66.4\u00b0(0.19), 71.0\u00b0(0.14), 75.5\u00b0(0.17), 84.2\u00b0(0.07), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184610", "output": "3.98 3.98 3.98\n90 90 90\nSc 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNbGe.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.07), 31.9\u00b0(0.11), 37.1\u00b0(0.75), 40.5\u00b0(1.0), 42.7\u00b0(0.37), 48.7\u00b0(0.24), 49.7\u00b0(0.46), 59.4\u00b0(0.1), 65.2\u00b0(0.16), 67.6\u00b0(0.17), 72.2\u00b0(0.15), 78.9\u00b0(0.25), 81.1\u00b0(0.09), 84.8\u00b0(0.07), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16213", "output": "6.47 6.47 3.67\n90 90 120\nMn 0.243 0.243 0.000\nMn -0.000 0.757 0.000\nMn 0.757 -0.000 0.000\nNb 0.416 -0.000 0.500\nNb 0.584 0.584 0.500\nNb -0.000 0.416 0.500\nGe 0.667 0.333 0.000\nGe 0.000 0.000 0.500\nGe 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeGe.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.85), 25.4\u00b0(0.22), 26.9\u00b0(1.0), 31.2\u00b0(0.52), 36.2\u00b0(0.52), 37.3\u00b0(0.48), 44.6\u00b0(0.06), 45.7\u00b0(0.32), 52.1\u00b0(0.25), 52.9\u00b0(0.08), 59.6\u00b0(0.27), 62.0\u00b0(0.13), 65.1\u00b0(0.06), 65.9\u00b0(0.12), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71499", "output": "3.51 3.51 9.96\n90 90 90\nK 0.000 0.000 0.920\nK 0.500 0.500 0.325\nBe 0.000 0.000 0.605\nGe 0.500 0.500 0.650"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2IrRh.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 12.7\u00b0(0.39), 18.3\u00b0(0.17), 21.2\u00b0(0.24), 22.4\u00b0(0.21), 25.6\u00b0(0.08), 28.4\u00b0(0.12), 31.7\u00b0(0.08), 33.5\u00b0(0.08), 36.7\u00b0(0.12), 37.2\u00b0(0.07), 39.4\u00b0(0.05), 41.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81236", "output": "10.29 9.92 9.92\n58 58 58\nIn 0.749 0.000 0.000\nIn 0.251 -0.000 -0.000\nIr 0.500 -0.000 -0.000\nRh -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiS2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.11), 25.8\u00b0(0.09), 27.1\u00b0(0.64), 31.7\u00b0(1.0), 34.8\u00b0(0.05), 44.8\u00b0(0.39), 53.1\u00b0(0.1), 55.9\u00b0(0.2), 72.0\u00b0(0.08), 74.3\u00b0(0.17), 82.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112499", "output": "4.05 4.05 19.00\n90 90 120\nAg 0.333 0.667 0.667\nAg 0.667 0.333 0.333\nAg 0.000 0.000 0.000\nBi 0.667 0.333 0.833\nBi 0.333 0.667 0.167\nBi 0.000 0.000 0.500\nS 0.667 0.333 0.587\nS 0.000 0.000 0.746\nS 0.333 0.667 0.920\nS 0.000 0.000 0.254\nS 0.667 0.333 0.080\nS 0.333 0.667 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaAg2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.05), 25.5\u00b0(0.59), 36.4\u00b0(1.0), 44.9\u00b0(0.17), 52.4\u00b0(0.17), 59.1\u00b0(0.22), 65.4\u00b0(0.36), 77.2\u00b0(0.11), 82.9\u00b0(0.1), 88.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181154", "output": "4.94 4.94 4.94\n60 60 60\nLi 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSiTcRu.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.1), 29.0\u00b0(0.08), 41.5\u00b0(1.0), 60.1\u00b0(0.17), 75.6\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187398", "output": "4.36 4.36 4.36\n60 60 59\nRu 0.750 0.750 0.750\nNb 0.000 -0.000 0.000\nSi 0.500 0.500 0.500\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.32), 27.2\u00b0(0.31), 34.6\u00b0(0.21), 38.8\u00b0(1.0), 42.8\u00b0(0.21), 44.5\u00b0(0.16), 51.4\u00b0(0.36), 56.0\u00b0(0.28), 59.1\u00b0(0.26), 60.5\u00b0(0.06), 63.3\u00b0(0.05), 73.0\u00b0(0.14), 79.5\u00b0(0.16), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134762", "output": "3.28 3.28 4.22\n90 90 90\nNa 0.500 0.500 0.509\nH 0.000 0.000 0.857\nF 0.000 0.000 0.628\nF 0.500 0.500 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2PPd.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.1), 34.7\u00b0(0.16), 39.2\u00b0(1.0), 40.9\u00b0(0.43), 43.3\u00b0(0.47), 44.8\u00b0(0.22), 47.0\u00b0(0.26), 50.6\u00b0(0.1), 51.2\u00b0(0.14), 52.2\u00b0(0.25), 56.5\u00b0(0.08), 59.7\u00b0(0.06), 64.0\u00b0(0.08), 71.1\u00b0(0.11), 72.8\u00b0(0.15), 76.0\u00b0(0.2), 80.5\u00b0(0.06), 84.2\u00b0(0.09), 86.8\u00b0(0.09), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108910", "output": "4.61 4.61 6.52\n90 90 135\nNi 0.853 0.147 0.053\nNi 0.147 0.853 0.947\nNi 0.147 0.853 0.553\nNi 0.853 0.147 0.447\nP 0.271 0.729 0.250\nP 0.729 0.271 0.750\nPd 0.553 0.447 0.250\nPd 0.447 0.553 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2GaCu3Se4.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.14), 25.5\u00b0(0.12), 29.5\u00b0(1.0), 31.6\u00b0(0.09), 34.4\u00b0(0.3), 39.4\u00b0(0.25), 45.4\u00b0(0.32), 50.8\u00b0(0.23), 52.4\u00b0(0.1), 54.9\u00b0(0.18), 55.3\u00b0(0.17), 61.5\u00b0(0.07), 65.9\u00b0(0.06), 66.5\u00b0(0.05), 71.8\u00b0(0.14), 74.1\u00b0(0.07), 76.5\u00b0(0.06), 87.8\u00b0(0.07), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104673", "output": "7.54 7.54 5.62\n90 90 135\nTl 0.500 0.000 0.248\nTl -0.000 0.500 0.752\nGa 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.500\nSe 0.643 0.865 0.754\nSe 0.135 0.357 0.246\nSe 0.865 0.643 0.246\nSe 0.357 0.135 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H6PbCBr3N.\nThe XRD pattern shows main peaks at: 14.9\u00b0(1.0), 20.6\u00b0(0.1), 21.1\u00b0(0.3), 29.7\u00b0(0.37), 30.0\u00b0(0.35), 30.3\u00b0(0.39), 33.0\u00b0(0.14), 33.8\u00b0(0.48), 41.9\u00b0(0.11), 43.1\u00b0(0.27), 43.6\u00b0(0.11), 44.7\u00b0(0.09), 45.3\u00b0(0.14), 52.5\u00b0(0.12), 54.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7127", "output": "5.96 5.90 6.02\n90 87 89\nH 0.943 1.000 0.768\nH 0.814 0.153 -0.003\nH 0.814 0.847 -0.003\nH 0.221 0.143 0.021\nH 0.221 0.857 0.021\nH 0.104 1.000 0.234\nPb 0.480 0.500 0.491\nC 0.908 -0.000 0.948\nBr 0.435 0.500 0.987\nBr 0.443 -0.000 0.527\nBr 0.970 0.500 0.442\nN 0.126 1.000 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeSi2.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.22), 39.4\u00b0(1.0), 40.5\u00b0(0.06), 44.5\u00b0(0.18), 46.4\u00b0(0.31), 53.6\u00b0(0.05), 66.3\u00b0(0.19), 67.7\u00b0(0.09), 78.5\u00b0(0.12), 81.2\u00b0(0.2), 84.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68298", "output": "4.92 4.92 4.92\n133 133 68\nNa 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PIr.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.67), 11.9\u00b0(1.0), 14.6\u00b0(0.91), 16.9\u00b0(0.55), 18.9\u00b0(0.51), 20.6\u00b0(0.35), 24.0\u00b0(0.38), 25.5\u00b0(0.25), 26.9\u00b0(0.33), 28.2\u00b0(0.43), 29.4\u00b0(0.15), 30.6\u00b0(0.21), 31.9\u00b0(0.24), 35.2\u00b0(0.19), 37.2\u00b0(0.28), 38.4\u00b0(0.19), 39.4\u00b0(0.16), 44.9\u00b0(0.15), 46.5\u00b0(0.14), 51.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116212", "output": "7.41 7.41 10.58\n90 90 90\nP 0.000 0.000 0.156\nIr 0.000 0.000 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Cd.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.64), 29.9\u00b0(0.57), 36.9\u00b0(1.0), 42.8\u00b0(0.52), 48.2\u00b0(0.29), 53.1\u00b0(0.22), 62.2\u00b0(0.31), 66.4\u00b0(0.14), 70.5\u00b0(0.09), 74.5\u00b0(0.39), 78.4\u00b0(0.11), 82.3\u00b0(0.06), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107891", "output": "4.22 4.22 4.22\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZnAu2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.22), 38.4\u00b0(1.0), 47.6\u00b0(0.07), 55.5\u00b0(0.19), 62.7\u00b0(0.09), 69.5\u00b0(0.36), 82.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168467", "output": "4.68 4.68 4.68\n60 60 60\nZr 0.750 0.750 0.750\nZn 0.250 0.250 0.250\nAu 0.000 -0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBeCo2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.25), 28.9\u00b0(0.07), 35.8\u00b0(0.09), 38.7\u00b0(0.28), 44.0\u00b0(0.11), 46.7\u00b0(1.0), 51.5\u00b0(0.41), 59.9\u00b0(0.11), 70.0\u00b0(0.09), 75.9\u00b0(0.11), 82.9\u00b0(0.16), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179608", "output": "2.51 2.51 6.18\n90 90 90\nMn 0.500 0.500 0.645\nBe 0.000 -0.000 0.888\nCo -0.000 -0.000 0.376\nCo 0.500 0.500 0.102"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2S3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(1.0), 24.6\u00b0(0.44), 26.0\u00b0(0.43), 26.6\u00b0(0.5), 27.0\u00b0(0.45), 28.6\u00b0(0.26), 29.9\u00b0(0.54), 33.4\u00b0(0.3), 34.7\u00b0(0.2), 35.7\u00b0(0.52), 38.5\u00b0(0.4), 42.2\u00b0(0.3), 42.7\u00b0(0.31), 44.9\u00b0(0.36), 47.1\u00b0(0.32), 50.3\u00b0(0.31), 50.8\u00b0(0.28), 53.5\u00b0(0.21), 54.8\u00b0(0.19), 71.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18961", "output": "3.86 10.44 10.63\n90 90 90\nDy 0.250 0.997 0.807\nDy 0.750 0.003 0.193\nDy 0.750 0.497 0.693\nDy 0.250 0.503 0.307\nDy 0.250 0.187 0.489\nDy 0.750 0.813 0.511\nDy 0.750 0.687 0.011\nDy 0.250 0.313 0.989\nS 0.750 0.126 0.954\nS 0.250 0.874 0.046\nS 0.250 0.556 0.881\nS 0.750 0.444 0.119\nS 0.750 0.056 0.619\nS 0.750 0.697 0.272\nS 0.250 0.197 0.228\nS 0.750 0.803 0.772\nS 0.750 0.374 0.454\nS 0.250 0.303 0.728\nS 0.250 0.944 0.381\nS 0.250 0.626 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiNF3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(1.0), 33.4\u00b0(0.61), 48.0\u00b0(0.51), 54.1\u00b0(0.4), 59.7\u00b0(0.21), 70.2\u00b0(0.27), 75.1\u00b0(0.17), 80.0\u00b0(0.08), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92569", "output": "3.79 3.79 3.79\n90 90 90\nNi 0.500 0.500 0.500\nN 0.000 0.000 0.000\nF 0.000 0.500 0.500\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTaN.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.36), 24.3\u00b0(0.49), 27.3\u00b0(1.0), 30.0\u00b0(0.17), 36.9\u00b0(0.69), 39.0\u00b0(0.38), 41.0\u00b0(0.08), 46.5\u00b0(0.46), 54.7\u00b0(0.09), 56.4\u00b0(0.13), 57.7\u00b0(0.17), 62.3\u00b0(0.15), 63.8\u00b0(0.16), 65.0\u00b0(0.13), 69.3\u00b0(0.25), 70.4\u00b0(0.07), 75.9\u00b0(0.06), 78.5\u00b0(0.06), 84.9\u00b0(0.11), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120344", "output": "3.26 3.26 7.33\n90 90 90\nSr 0.000 0.000 0.306\nTa 0.000 0.000 0.755\nN 0.000 0.000 -0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 36.4\u00b0(0.42), 38.3\u00b0(0.06), 45.2\u00b0(0.56), 49.9\u00b0(0.1), 61.1\u00b0(0.14), 64.2\u00b0(0.15), 67.5\u00b0(0.12), 68.0\u00b0(0.15), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18428", "output": "4.75 4.75 4.75\n35 35 35\nCr 0.500 0.500 0.500\nO 0.762 0.762 0.762\nO 0.238 0.238 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPr3.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 33.3\u00b0(0.33), 47.6\u00b0(0.28), 56.6\u00b0(0.29), 59.3\u00b0(0.13), 76.9\u00b0(0.12), 79.5\u00b0(0.09), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38298", "output": "6.63 6.63 6.63\n132 132 70\nRb 0.000 0.000 0.000\nPr 0.750 0.250 0.500\nPr 0.250 0.750 0.500\nPr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbInAg2.\nThe XRD pattern shows main peaks at: 36.5\u00b0(1.0), 52.6\u00b0(0.17), 65.7\u00b0(0.34), 77.6\u00b0(0.1), 88.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80012", "output": "4.92 4.92 4.92\n60 60 60\nYb 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TlSbO6.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 42.5\u00b0(0.28), 52.7\u00b0(0.41), 61.7\u00b0(0.17), 69.9\u00b0(0.17), 77.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100429", "output": "6.02 6.02 6.02\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nO 0.764 0.236 0.764\nO 0.236 0.764 0.236\nO 0.764 0.764 0.236\nO 0.764 0.236 0.236\nO 0.236 0.764 0.764\nO 0.236 0.236 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2RhO3.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.08), 35.6\u00b0(1.0), 40.9\u00b0(0.77), 42.1\u00b0(0.34), 59.2\u00b0(0.23), 60.2\u00b0(0.42), 71.0\u00b0(0.27), 72.7\u00b0(0.12), 75.3\u00b0(0.21), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184601", "output": "6.80 3.12 6.80\n76 26 76\nZn 0.901 0.569 0.431\nZn 0.569 0.901 0.099\nRh 0.235 0.235 0.765\nO 0.402 0.067 0.933\nO 0.067 0.402 0.598\nO 0.735 0.735 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg5N4.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.31), 20.0\u00b0(0.31), 21.5\u00b0(0.25), 30.5\u00b0(0.19), 31.5\u00b0(0.09), 33.4\u00b0(1.0), 34.3\u00b0(0.35), 35.2\u00b0(0.09), 36.8\u00b0(0.67), 38.3\u00b0(0.08), 43.8\u00b0(0.09), 49.2\u00b0(0.67), 51.9\u00b0(0.09), 54.4\u00b0(0.16), 60.6\u00b0(0.12), 62.9\u00b0(0.11), 63.6\u00b0(0.09), 65.3\u00b0(0.21), 67.5\u00b0(0.21), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144219", "output": "8.27 6.74 5.25\n90 90 90\nSr 0.750 0.250 0.713\nSr 0.250 0.750 0.287\nMg 0.250 0.250 0.233\nMg 0.750 0.750 0.767\nMg 0.429 0.003 0.735\nMg 0.071 0.497 0.735\nMg 0.071 0.003 0.735\nMg 0.929 0.997 0.265\nMg 0.571 0.997 0.265\nMg 0.929 0.503 0.265\nMg 0.571 0.503 0.265\nMg 0.429 0.497 0.735\nN 0.477 0.250 0.476\nN 0.750 0.990 0.008\nN 0.750 0.510 0.008\nN 0.250 0.010 0.992\nN 0.250 0.490 0.992\nN 0.523 0.750 0.524\nN 0.977 0.750 0.524\nN 0.023 0.250 0.476"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2TeO2.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.09), 30.5\u00b0(1.0), 31.5\u00b0(0.41), 42.3\u00b0(0.08), 45.1\u00b0(0.2), 53.6\u00b0(0.2), 55.4\u00b0(0.36), 63.5\u00b0(0.1), 65.7\u00b0(0.07), 70.0\u00b0(0.06), 74.2\u00b0(0.08), 74.7\u00b0(0.08), 81.3\u00b0(0.06), 89.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92611", "output": "4.02 4.02 7.02\n106 106 90\nBi 0.653 0.653 0.306\nBi 0.347 0.347 0.694\nTe 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiH2N.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.19), 30.2\u00b0(1.0), 32.6\u00b0(0.93), 35.7\u00b0(0.23), 38.0\u00b0(0.09), 48.0\u00b0(0.18), 53.1\u00b0(0.42), 54.5\u00b0(0.09), 59.3\u00b0(0.19), 63.6\u00b0(0.06), 75.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143537", "output": "3.37 3.79 9.48\n89 90 90\nLi 0.750 0.250 0.477\nLi 0.250 0.750 0.023\nLi 0.250 0.750 0.523\nLi 0.750 0.250 0.977\nH 0.462 0.162 0.183\nH 0.962 0.838 0.317\nH 0.538 0.838 0.817\nH 0.038 0.162 0.683\nH 0.539 0.663 0.317\nH 0.039 0.337 0.183\nH 0.461 0.337 0.683\nH 0.961 0.663 0.817\nN 0.750 0.750 0.888\nN 0.250 0.250 0.612\nN 0.250 0.250 0.112\nN 0.750 0.750 0.388"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2Rh.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.68), 29.4\u00b0(0.55), 30.6\u00b0(1.0), 34.0\u00b0(0.23), 43.0\u00b0(0.96), 43.8\u00b0(0.51), 46.4\u00b0(0.15), 53.7\u00b0(0.37), 55.2\u00b0(0.1), 61.1\u00b0(0.08), 63.7\u00b0(0.15), 65.7\u00b0(0.05), 69.9\u00b0(0.18), 71.7\u00b0(0.16), 72.3\u00b0(0.15), 74.2\u00b0(0.06), 78.2\u00b0(0.13), 79.9\u00b0(0.31), 89.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66732", "output": "2.92 2.92 6.07\n90 90 90\nSc 0.500 0.500 0.500\nBe 0.000 0.000 0.812\nBe 0.000 0.000 0.188\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCN.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 40.7\u00b0(0.43), 50.4\u00b0(0.28), 58.9\u00b0(0.44), 66.6\u00b0(0.18), 81.1\u00b0(0.11), 88.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117937", "output": "3.62 3.62 3.14\n90 90 120\nZn 0.667 0.333 0.000\nC 0.000 0.000 0.000\nN 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLaGaO4.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.35), 24.4\u00b0(0.31), 28.6\u00b0(0.07), 31.8\u00b0(1.0), 33.2\u00b0(0.68), 36.3\u00b0(0.1), 43.4\u00b0(0.23), 44.4\u00b0(0.21), 47.6\u00b0(0.35), 55.8\u00b0(0.19), 58.4\u00b0(0.36), 66.5\u00b0(0.17), 69.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100026", "output": "6.79 6.79 6.79\n147 147 46\nCa 0.642 0.642 0.000\nLa 0.357 0.357 -0.000\nGa 0.012 0.012 0.000\nO 0.997 0.497 0.500\nO 0.497 0.997 0.500\nO 0.825 0.825 -0.000\nO 0.170 0.170 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe2.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 34.0\u00b0(0.05), 42.4\u00b0(0.27), 43.3\u00b0(0.33), 53.5\u00b0(0.17), 62.2\u00b0(0.08), 71.1\u00b0(0.13), 78.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130878", "output": "4.18 4.18 5.27\n90 89 119\nZn 0.000 0.333 0.333\nTe 0.332 -0.001 0.617\nTe 0.668 0.667 0.049"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Co3TeO8.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.06), 18.7\u00b0(1.0), 21.5\u00b0(0.06), 35.4\u00b0(0.2), 36.0\u00b0(0.31), 36.7\u00b0(0.06), 37.9\u00b0(0.14), 43.7\u00b0(0.49), 57.9\u00b0(0.12), 62.7\u00b0(0.16), 64.4\u00b0(0.15), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148392", "output": "5.93 5.93 5.93\n58 58 58\nLi 0.869 0.869 0.869\nLi 0.131 0.131 0.131\nCo 0.500 -0.000 0.500\nCo 0.500 0.500 0.000\nCo 0.000 0.500 0.500\nTe 0.500 0.500 0.500\nO 0.732 0.732 0.732\nO 0.282 0.741 0.741\nO 0.741 0.741 0.282\nO 0.741 0.282 0.741\nO 0.259 0.718 0.259\nO 0.259 0.259 0.718\nO 0.718 0.259 0.259\nO 0.268 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdInO2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.44), 32.4\u00b0(1.0), 36.0\u00b0(0.51), 48.0\u00b0(0.39), 54.7\u00b0(0.06), 55.3\u00b0(0.26), 55.7\u00b0(0.24), 62.4\u00b0(0.25), 65.6\u00b0(0.12), 67.8\u00b0(0.08), 73.6\u00b0(0.07), 76.2\u00b0(0.09), 81.5\u00b0(0.11), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134466", "output": "6.98 6.98 6.98\n27 27 27\nCd 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nO 0.888 0.888 0.888\nO 0.112 0.112 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCoCuO5.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.06), 32.7\u00b0(0.43), 33.3\u00b0(1.0), 40.8\u00b0(0.13), 46.8\u00b0(0.31), 48.6\u00b0(0.1), 58.7\u00b0(0.38), 59.8\u00b0(0.22), 68.4\u00b0(0.1), 69.8\u00b0(0.14), 78.2\u00b0(0.09), 88.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147344", "output": "5.49 5.49 7.49\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.500 0.500 0.000\nY 0.000 0.000 0.500\nY 0.500 0.500 0.500\nCo 0.000 0.500 0.737\nCo 0.500 0.000 0.263\nCu 0.500 0.000 0.733\nCu 0.000 0.500 0.267\nO 0.742 0.242 0.313\nO 0.258 0.758 0.313\nO 0.742 0.758 0.313\nO 0.258 0.242 0.313\nO 0.242 0.258 0.687\nO 0.242 0.742 0.687\nO 0.758 0.742 0.687\nO 0.500 0.000 0.012\nO 0.758 0.258 0.687\nO 0.000 0.500 0.988"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaN2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.9), 31.9\u00b0(0.25), 32.8\u00b0(1.0), 37.3\u00b0(0.36), 38.0\u00b0(0.08), 46.4\u00b0(0.78), 50.5\u00b0(0.24), 51.1\u00b0(0.14), 58.5\u00b0(0.2), 61.5\u00b0(0.17), 68.2\u00b0(0.24), 68.7\u00b0(0.15), 76.4\u00b0(0.18), 77.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35084", "output": "5.46 5.46 2.80\n90 90 120\nTa 0.333 0.667 0.500\nTa 0.667 0.333 0.500\nN 0.000 0.000 0.000\nN -0.000 0.500 0.000\nN 0.500 -0.000 0.000\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgH3.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 47.7\u00b0(0.27), 59.1\u00b0(0.21), 59.8\u00b0(0.2), 69.8\u00b0(0.11), 79.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55691", "output": "5.34 5.43 7.63\n90 90 90\nNa 0.006 0.032 0.250\nNa 0.494 0.532 0.250\nNa 0.506 0.468 0.750\nNa 0.994 0.968 0.750\nMg 0.000 0.500 0.500\nMg 0.000 0.500 0.000\nMg 0.500 0.000 0.000\nMg 0.500 0.000 0.500\nH 0.796 0.206 0.543\nH 0.417 0.026 0.750\nH 0.704 0.706 0.957\nH 0.704 0.706 0.543\nH 0.296 0.294 0.043\nH 0.296 0.294 0.457\nH 0.583 0.974 0.250\nH 0.796 0.206 0.957\nH 0.083 0.526 0.750\nH 0.204 0.794 0.043\nH 0.917 0.474 0.250\nH 0.204 0.794 0.457"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePdSe.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 24.2\u00b0(0.61), 33.7\u00b0(0.48), 42.6\u00b0(0.59), 47.1\u00b0(0.15), 49.0\u00b0(0.74), 49.6\u00b0(0.08), 53.6\u00b0(0.13), 55.3\u00b0(0.11), 65.3\u00b0(0.32), 72.2\u00b0(0.1), 77.9\u00b0(0.09), 82.6\u00b0(0.17), 88.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119986", "output": "4.25 4.25 3.86\n90 90 120\nBe 0.000 0.000 0.000\nPd 0.333 0.667 0.000\nSe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCuO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.26), 32.4\u00b0(1.0), 33.9\u00b0(0.94), 40.3\u00b0(0.19), 42.7\u00b0(0.06), 47.6\u00b0(0.57), 52.7\u00b0(0.07), 57.9\u00b0(0.25), 58.8\u00b0(0.42), 61.5\u00b0(0.17), 67.9\u00b0(0.16), 71.2\u00b0(0.15), 78.1\u00b0(0.17), 80.5\u00b0(0.16), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44468", "output": "5.30 5.30 5.30\n62 62 62\nSm 0.250 0.250 0.250\nSm 0.750 0.750 0.750\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nO 0.172 0.750 0.328\nO 0.250 0.672 0.828\nO 0.672 0.828 0.250\nO 0.328 0.172 0.750\nO 0.750 0.328 0.172\nO 0.828 0.250 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCu2As2.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.45), 22.3\u00b0(0.4), 29.3\u00b0(0.08), 33.2\u00b0(0.81), 34.1\u00b0(1.0), 41.9\u00b0(0.97), 46.0\u00b0(0.88), 48.0\u00b0(0.12), 48.7\u00b0(0.24), 54.5\u00b0(0.37), 60.8\u00b0(0.33), 61.7\u00b0(0.18), 66.2\u00b0(0.19), 71.1\u00b0(0.08), 71.6\u00b0(0.2), 73.0\u00b0(0.09), 79.5\u00b0(0.34), 81.5\u00b0(0.05), 86.1\u00b0(0.1), 87.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155642", "output": "6.01 6.01 6.01\n138 138 60\nK 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nAs 0.374 0.374 0.000\nAs 0.626 0.626 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbVO3.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 40.1\u00b0(0.19), 46.7\u00b0(0.44), 58.1\u00b0(0.38), 68.2\u00b0(0.23), 77.6\u00b0(0.17), 82.2\u00b0(0.05), 86.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92765", "output": "3.89 3.89 3.89\n90 90 90\nRb 0.500 0.500 0.500\nV 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSeBr.\nThe XRD pattern shows main peaks at: 20.5\u00b0(1.0), 22.1\u00b0(0.19), 29.2\u00b0(0.39), 30.3\u00b0(0.33), 36.9\u00b0(0.2), 39.5\u00b0(0.08), 41.7\u00b0(0.15), 45.0\u00b0(0.08), 46.9\u00b0(0.21), 47.7\u00b0(0.1), 50.0\u00b0(0.14), 52.4\u00b0(0.13), 54.6\u00b0(0.12), 63.1\u00b0(0.07), 67.1\u00b0(0.11), 68.5\u00b0(0.06), 73.0\u00b0(0.05), 78.5\u00b0(0.05), 85.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136536", "output": "4.33 4.33 8.05\n90 90 90\nAl 0.000 0.000 0.338\nSe 0.000 0.000 0.603\nBr 0.000 0.000 0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrSi.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.15), 33.7\u00b0(0.16), 39.1\u00b0(0.05), 43.9\u00b0(1.0), 48.4\u00b0(0.5), 67.4\u00b0(0.11), 74.2\u00b0(0.06), 77.5\u00b0(0.27), 84.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14892", "output": "4.61 4.61 4.61\n90 90 90\nCr 0.863 0.637 0.363\nCr 0.637 0.363 0.863\nCr 0.363 0.863 0.637\nCr 0.137 0.137 0.137\nSi 0.153 0.347 0.653\nSi 0.347 0.653 0.153\nSi 0.653 0.153 0.347\nSi 0.847 0.847 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2LaPr.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.32), 29.9\u00b0(1.0), 36.9\u00b0(0.1), 42.8\u00b0(0.18), 48.2\u00b0(0.16), 53.1\u00b0(0.39), 62.2\u00b0(0.12), 66.4\u00b0(0.08), 70.5\u00b0(0.16), 86.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161363", "output": "5.97 5.97 5.97\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nLa 0.250 0.250 0.250\nPr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAg2Sb2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.26), 19.7\u00b0(0.18), 29.0\u00b0(0.22), 29.6\u00b0(1.0), 30.3\u00b0(0.16), 36.5\u00b0(0.98), 39.9\u00b0(0.2), 40.4\u00b0(0.35), 41.1\u00b0(0.17), 41.6\u00b0(0.2), 42.7\u00b0(0.23), 47.2\u00b0(0.2), 48.1\u00b0(0.1), 52.6\u00b0(0.19), 57.9\u00b0(0.11), 61.3\u00b0(0.18), 61.8\u00b0(0.12), 69.4\u00b0(0.11), 75.3\u00b0(0.11), 76.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155791", "output": "4.93 4.93 6.86\n112 112 90\nRb 0.000 0.000 0.000\nAg 0.719 0.281 0.500\nAg 0.281 0.719 0.500\nSb 0.646 0.646 0.250\nSb 0.354 0.354 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZnRh.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.21), 39.4\u00b0(1.0), 40.4\u00b0(0.78), 57.7\u00b0(0.28), 65.9\u00b0(0.06), 72.9\u00b0(0.28), 73.5\u00b0(0.12), 80.2\u00b0(0.2), 87.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185017", "output": "4.46 4.46 2.84\n90 90 120\nSc 0.333 0.667 0.500\nZn 0.667 0.333 0.500\nRh -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4YSn.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.12), 24.7\u00b0(0.18), 29.1\u00b0(1.0), 30.4\u00b0(0.46), 35.3\u00b0(0.08), 43.6\u00b0(0.08), 46.4\u00b0(0.34), 50.8\u00b0(0.3), 59.6\u00b0(0.13), 60.3\u00b0(0.19), 71.2\u00b0(0.22), 74.6\u00b0(0.05), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64406", "output": "7.20 7.20 7.20\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nY 0.000 0.000 0.000\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErRh3C.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.06), 37.5\u00b0(1.0), 43.6\u00b0(0.49), 63.3\u00b0(0.35), 75.9\u00b0(0.35), 80.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92403", "output": "4.16 4.16 4.16\n90 90 90\nEr 0.000 0.000 0.000\nRh 0.000 0.500 0.500\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2Mg.\nThe XRD pattern shows main peaks at: 10.2\u00b0(0.29), 15.7\u00b0(0.12), 21.8\u00b0(0.22), 26.1\u00b0(0.46), 28.7\u00b0(0.41), 29.2\u00b0(0.25), 30.4\u00b0(1.0), 30.7\u00b0(1.0), 33.9\u00b0(0.85), 38.2\u00b0(0.14), 42.7\u00b0(0.22), 47.2\u00b0(0.24), 48.3\u00b0(0.14), 49.1\u00b0(0.15), 52.0\u00b0(0.15), 54.8\u00b0(0.18), 57.9\u00b0(0.12), 58.4\u00b0(0.26), 58.9\u00b0(0.3), 71.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93501", "output": "3.71 6.40 9.41\n68 90 106\nYb 0.022 0.045 0.936\nYb 0.700 0.400 0.120\nYb 0.370 0.740 0.322\nYb 0.352 0.705 0.734\nMg 0.055 0.109 0.443\nMg 0.668 0.335 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMnCu2Se4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.15), 16.7\u00b0(0.23), 27.9\u00b0(0.39), 28.9\u00b0(0.39), 32.5\u00b0(1.0), 35.0\u00b0(0.78), 36.4\u00b0(0.85), 43.1\u00b0(0.25), 44.9\u00b0(0.32), 47.2\u00b0(0.22), 47.9\u00b0(0.22), 49.6\u00b0(0.57), 50.3\u00b0(0.19), 51.4\u00b0(0.17), 53.5\u00b0(0.17), 54.9\u00b0(0.12), 58.1\u00b0(0.23), 59.2\u00b0(0.22), 64.7\u00b0(0.12), 86.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100781", "output": "6.69 6.69 6.17\n64 64 43\nZr 0.493 0.493 0.161\nMn 0.247 0.247 0.762\nCu 0.036 0.036 0.385\nCu 0.705 0.705 0.546\nSe 0.741 0.741 0.897\nSe 0.250 0.250 0.347\nSe 0.493 0.493 0.578\nSe 0.002 0.002 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCr2S4.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.69), 23.9\u00b0(0.35), 28.1\u00b0(1.0), 34.1\u00b0(0.79), 44.7\u00b0(0.72), 48.9\u00b0(1.0), 61.0\u00b0(0.13), 71.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10811", "output": "7.44 7.44 7.45\n119 119 89\nCa 0.375 0.625 0.750\nCa 0.625 0.375 0.250\nCr 0.000 0.000 0.500\nCr 0.000 0.500 -0.000\nCr 0.500 0.000 0.500\nCr 0.000 0.000 0.000\nS 0.769 0.807 0.539\nS 0.768 0.231 0.961\nS 0.193 0.231 0.961\nS 0.231 0.193 0.461\nS 0.231 0.768 0.461\nS 0.232 0.769 0.039\nS 0.769 0.232 0.539\nS 0.807 0.769 0.039"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cs2TeI6.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 30.5\u00b0(0.93), 43.7\u00b0(0.69), 51.8\u00b0(0.46), 54.2\u00b0(0.23), 63.5\u00b0(0.11), 72.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22561", "output": "8.29 8.29 8.29\n60 60 60\nCs 0.250 0.250 0.250\nCs 0.750 0.750 0.750\nTe 0.000 0.000 0.000\nI 0.746 0.254 0.254\nI 0.746 0.746 0.254\nI 0.254 0.254 0.746\nI 0.746 0.254 0.746\nI 0.254 0.746 0.254\nI 0.254 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiRh2.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.7), 44.2\u00b0(1.0), 54.9\u00b0(0.19), 64.3\u00b0(0.16), 73.0\u00b0(0.21), 81.4\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189358", "output": "4.10 4.10 4.10\n120 120 90\nSi -0.000 -0.000 -0.000\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500\nLi 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSiNi.\nThe XRD pattern shows main peaks at: 32.4\u00b0(0.2), 39.8\u00b0(1.0), 41.3\u00b0(0.77), 42.2\u00b0(0.22), 42.9\u00b0(0.47), 43.5\u00b0(0.9), 47.1\u00b0(0.54), 49.5\u00b0(0.1), 50.1\u00b0(0.32), 50.5\u00b0(0.6), 51.7\u00b0(0.23), 52.1\u00b0(0.2), 57.1\u00b0(0.17), 67.9\u00b0(0.09), 68.4\u00b0(0.19), 74.0\u00b0(0.08), 75.2\u00b0(0.15), 79.7\u00b0(0.13), 81.5\u00b0(0.24), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151253", "output": "3.61 5.49 6.85\n90 90 90\nFe 0.250 0.035 0.319\nFe 0.750 0.465 0.819\nFe 0.750 0.965 0.681\nFe 0.250 0.535 0.181\nSi 0.250 0.240 0.623\nSi 0.750 0.260 0.123\nSi 0.750 0.760 0.377\nSi 0.250 0.740 0.877\nNi 0.250 0.148 0.941\nNi 0.750 0.352 0.441\nNi 0.750 0.852 0.059\nNi 0.250 0.648 0.559"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th7S12.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 27.4\u00b0(0.2), 28.9\u00b0(0.22), 33.2\u00b0(0.28), 35.7\u00b0(0.24), 39.3\u00b0(0.2), 40.5\u00b0(0.26), 42.8\u00b0(0.36), 43.7\u00b0(0.09), 45.3\u00b0(0.13), 46.8\u00b0(0.08), 49.9\u00b0(0.06), 52.1\u00b0(0.28), 64.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145346", "output": "11.17 11.17 4.00\n90 90 120\nTh 0.000 0.000 0.000\nTh 0.568 0.850 0.000\nTh 0.282 0.432 0.000\nTh 0.150 0.718 0.000\nTh 0.441 0.153 0.500\nTh 0.712 0.559 0.500\nTh 0.847 0.288 0.500\nS 0.209 0.214 0.500\nS 0.254 0.005 0.000\nS 0.995 0.249 0.000\nS 0.751 0.746 0.000\nS 0.476 0.617 0.500\nS 0.512 0.373 0.000\nS 0.141 0.524 0.500\nS 0.005 0.791 0.500\nS 0.627 0.140 0.000\nS 0.860 0.488 0.000\nS 0.383 0.859 0.500\nS 0.786 0.995 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV2O6.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.53), 21.9\u00b0(0.7), 24.3\u00b0(0.86), 25.8\u00b0(0.84), 26.7\u00b0(0.16), 27.7\u00b0(0.41), 28.7\u00b0(0.36), 32.9\u00b0(0.77), 34.1\u00b0(1.0), 37.3\u00b0(0.25), 38.1\u00b0(0.21), 41.8\u00b0(0.2), 44.6\u00b0(0.15), 49.8\u00b0(0.22), 53.0\u00b0(0.23), 55.0\u00b0(0.19), 57.3\u00b0(0.18), 58.0\u00b0(0.22), 59.6\u00b0(0.15), 71.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9244", "output": "4.83 5.27 8.13\n89 89 93\nMg 0.587 0.495 0.752\nMg 0.087 -0.004 0.248\nV 0.470 0.989 0.942\nV 0.970 0.489 0.058\nV 0.049 0.477 0.518\nV 0.549 0.976 0.482\nO 0.677 0.994 0.290\nO 0.177 0.494 0.710\nO 0.708 0.751 0.933\nO 0.207 0.774 0.061\nO 0.727 0.273 0.568\nO 0.708 0.274 0.939\nO 0.208 0.252 0.067\nO 0.352 -0.002 0.753\nO 0.226 0.774 0.432\nO 0.734 0.748 0.574\nO 0.235 0.249 0.426\nO 0.852 0.497 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnHCl.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.93), 24.9\u00b0(1.0), 35.0\u00b0(0.74), 42.7\u00b0(0.67), 50.0\u00b0(0.73), 51.0\u00b0(0.12), 56.4\u00b0(0.18), 57.3\u00b0(0.17), 67.6\u00b0(0.1), 68.7\u00b0(0.27), 73.2\u00b0(0.16), 74.0\u00b0(0.05), 78.2\u00b0(0.1), 83.6\u00b0(0.16), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118067", "output": "4.23 4.23 3.58\n90 90 120\nZn 0.667 0.333 0.000\nH 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y4Sb3.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.1), 30.8\u00b0(1.0), 36.6\u00b0(0.69), 44.0\u00b0(0.18), 46.3\u00b0(0.12), 48.5\u00b0(0.12), 50.6\u00b0(0.07), 62.2\u00b0(0.13), 64.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56056", "output": "7.96 7.96 7.96\n109 109 109\nY 0.356 0.500 0.000\nY 0.500 0.000 0.356\nY 0.856 0.500 0.000\nY 0.644 0.644 0.644\nY 0.144 0.144 0.144\nY -0.000 0.856 0.500\nY 0.500 0.000 0.856\nY -0.000 0.356 0.500\nSb 0.125 0.750 0.875\nSb 0.625 0.375 0.250\nSb 0.375 0.250 0.625\nSb 0.750 0.875 0.125\nSb 0.250 0.625 0.375\nSb 0.875 0.125 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBe2F5.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.17), 21.6\u00b0(0.16), 22.9\u00b0(0.34), 24.9\u00b0(0.2), 26.7\u00b0(1.0), 27.5\u00b0(0.46), 27.9\u00b0(0.28), 29.6\u00b0(0.33), 36.8\u00b0(0.7), 38.7\u00b0(1.0), 40.3\u00b0(0.18), 40.9\u00b0(0.13), 42.8\u00b0(0.14), 43.7\u00b0(0.34), 50.0\u00b0(0.34), 51.1\u00b0(0.16), 51.6\u00b0(0.11), 52.2\u00b0(0.17), 62.5\u00b0(0.12), 63.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163696", "output": "4.69 4.41 6.07\n90 95 118\nRb 0.016 -0.031 0.989\nBe 0.684 0.405 0.400\nBe 0.348 0.737 0.578\nF 0.690 0.286 0.170\nF 0.409 0.517 0.401\nF 0.016 0.734 0.489\nF 0.623 0.124 0.577\nF 0.341 0.612 0.809"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaHO2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.83), 28.2\u00b0(1.0), 36.4\u00b0(0.66), 40.3\u00b0(0.55), 46.2\u00b0(0.16), 46.7\u00b0(0.5), 55.0\u00b0(0.36), 58.3\u00b0(0.17), 62.9\u00b0(0.24), 63.4\u00b0(0.2), 66.0\u00b0(0.18), 70.8\u00b0(0.23), 77.4\u00b0(0.13), 79.1\u00b0(0.1), 84.3\u00b0(0.21), 85.9\u00b0(0.07), 87.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139103", "output": "3.16 3.16 3.93\n90 90 90\nTa 0.500 0.500 0.511\nH 0.000 0.000 0.875\nO 0.000 0.000 0.619\nO 0.500 0.500 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2HO3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.58), 26.6\u00b0(0.61), 36.3\u00b0(1.0), 37.1\u00b0(0.38), 52.1\u00b0(0.43), 53.6\u00b0(0.35), 54.9\u00b0(0.08), 59.4\u00b0(0.13), 61.4\u00b0(0.09), 64.8\u00b0(0.06), 66.3\u00b0(0.18), 70.8\u00b0(0.07), 71.4\u00b0(0.07), 76.8\u00b0(0.11), 79.0\u00b0(0.06), 80.3\u00b0(0.08), 89.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186589", "output": "2.88 4.85 4.85\n92 90 90\nTa 0.000 -0.005 -0.005\nTa 0.500 0.518 0.518\nH 0.500 0.807 0.807\nO 0.500 0.215 0.215\nO 0.000 0.265 0.700\nO 0.000 0.700 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2In.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 47.0\u00b0(0.18), 58.4\u00b0(0.29), 65.3\u00b0(0.14), 68.6\u00b0(0.06), 78.1\u00b0(0.08), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149159", "output": "5.47 5.47 6.70\n90 90 120\nCe 0.000 0.000 0.000\nCe 0.000 0.000 0.500\nCe 0.333 0.667 0.750\nCe 0.667 0.333 0.250\nIn 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeNi3O8.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 37.0\u00b0(0.43), 38.7\u00b0(0.12), 45.0\u00b0(0.54), 65.4\u00b0(0.17), 65.8\u00b0(0.17), 83.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146620", "output": "5.68 5.68 5.68\n60 60 60\nLi 0.877 0.877 0.877\nLi 0.123 0.123 0.123\nFe 0.500 0.500 0.500\nNi 0.500 -0.000 0.500\nNi 0.500 0.500 -0.000\nNi -0.000 0.500 0.500\nO 0.738 0.738 0.738\nO 0.293 0.735 0.735\nO 0.735 0.735 0.293\nO 0.735 0.293 0.735\nO 0.265 0.707 0.265\nO 0.265 0.265 0.707\nO 0.707 0.265 0.265\nO 0.262 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Gd.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.45), 20.8\u00b0(0.37), 25.6\u00b0(1.0), 29.6\u00b0(0.46), 33.2\u00b0(0.25), 36.5\u00b0(0.21), 42.4\u00b0(0.35), 45.1\u00b0(0.14), 47.7\u00b0(0.1), 50.2\u00b0(0.43), 52.6\u00b0(0.12), 54.9\u00b0(0.07), 57.2\u00b0(0.12), 63.7\u00b0(0.08), 67.8\u00b0(0.16), 69.8\u00b0(0.15), 71.8\u00b0(0.06), 77.6\u00b0(0.11), 81.4\u00b0(0.07), 83.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131439", "output": "6.03 6.03 6.03\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nGd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSi2Cu2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.31), 34.9\u00b0(0.19), 36.0\u00b0(1.0), 44.4\u00b0(0.43), 48.3\u00b0(0.32), 51.1\u00b0(0.07), 58.6\u00b0(0.09), 64.6\u00b0(0.13), 76.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15582", "output": "4.08 4.08 5.74\n110 110 90\nCa 0.000 0.000 0.000\nSi 0.620 0.620 0.239\nSi 0.380 0.380 0.761\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3YCl6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.75), 17.5\u00b0(0.58), 24.0\u00b0(0.25), 28.0\u00b0(0.17), 29.3\u00b0(1.0), 35.4\u00b0(0.3), 38.3\u00b0(0.14), 38.7\u00b0(0.82), 44.1\u00b0(0.13), 45.0\u00b0(0.52), 46.6\u00b0(0.15), 51.1\u00b0(0.17), 59.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53444", "output": "7.43 7.43 7.43\n55 55 55\nNa 0.197 0.197 0.197\nNa 0.500 0.500 0.500\nNa 0.803 0.803 0.803\nY 0.000 0.000 0.000\nCl 0.107 0.376 0.772\nCl 0.376 0.772 0.107\nCl 0.772 0.107 0.376\nCl 0.228 0.893 0.624\nCl 0.624 0.228 0.893\nCl 0.893 0.624 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAlAg.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.27), 33.9\u00b0(1.0), 39.1\u00b0(0.57), 51.8\u00b0(0.08), 52.7\u00b0(0.27), 66.8\u00b0(0.22), 67.6\u00b0(0.22), 70.9\u00b0(0.08), 84.0\u00b0(0.05), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185946", "output": "4.61 4.61 3.53\n90 90 120\nY -0.000 0.000 0.000\nAl 0.667 0.333 0.500\nAg 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Tm.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.1), 24.6\u00b0(1.0), 28.4\u00b0(0.43), 40.6\u00b0(0.33), 48.0\u00b0(0.37), 50.3\u00b0(0.14), 64.7\u00b0(0.15), 66.5\u00b0(0.12), 73.9\u00b0(0.09), 79.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38187", "output": "7.67 7.67 7.67\n131 131 70\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nTm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3W.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.31), 34.9\u00b0(0.26), 43.1\u00b0(1.0), 50.2\u00b0(0.47), 56.6\u00b0(0.14), 62.6\u00b0(0.1), 73.7\u00b0(0.29), 79.0\u00b0(0.07), 89.4\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126352", "output": "3.64 3.64 3.64\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeCl4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.29), 20.9\u00b0(0.3), 29.8\u00b0(0.32), 35.0\u00b0(1.0), 36.7\u00b0(0.36), 46.6\u00b0(0.07), 47.9\u00b0(0.14), 52.8\u00b0(0.13), 56.3\u00b0(0.34), 61.8\u00b0(0.23), 65.0\u00b0(0.05), 66.0\u00b0(0.07), 70.1\u00b0(0.06), 73.1\u00b0(0.11), 74.1\u00b0(0.11), 85.6\u00b0(0.07), 88.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74871", "output": "6.00 6.00 6.00\n60 60 60\nSr 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nCl 0.625 0.124 0.625\nCl 0.124 0.625 0.625\nCl 0.625 0.625 0.625\nCl 0.625 0.625 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrIr.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.13), 38.5\u00b0(1.0), 55.6\u00b0(0.16), 62.8\u00b0(0.06), 69.6\u00b0(0.34), 82.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7711", "output": "3.31 3.31 3.31\n90 90 90\nZr 0.500 0.500 0.500\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgN.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.27), 26.8\u00b0(0.26), 30.4\u00b0(0.11), 31.1\u00b0(0.41), 33.3\u00b0(0.35), 34.7\u00b0(1.0), 44.1\u00b0(0.12), 46.3\u00b0(0.46), 51.1\u00b0(0.14), 57.7\u00b0(0.21), 60.1\u00b0(0.14), 64.9\u00b0(0.17), 65.7\u00b0(0.22), 66.5\u00b0(0.05), 73.8\u00b0(0.07), 75.0\u00b0(0.07), 77.8\u00b0(0.07), 79.1\u00b0(0.05), 82.9\u00b0(0.12), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90748", "output": "4.11 4.11 6.65\n90 90 91\nAg 0.334 0.666 0.339\nAg 0.666 0.334 0.661\nAg 0.166 0.834 0.839\nAg 0.834 0.166 0.161\nN 0.836 0.664 0.250\nN 0.664 0.836 0.750\nN 0.164 0.336 0.750\nN 0.336 0.164 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Hg.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 38.4\u00b0(0.4), 46.2\u00b0(0.12), 55.5\u00b0(0.15), 61.6\u00b0(0.22), 67.6\u00b0(0.33), 75.0\u00b0(0.12), 78.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35787", "output": "3.31 3.31 6.35\n105 105 90\nHf 0.666 0.666 0.333\nHf 0.334 0.334 0.667\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2MgCu2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.2), 23.1\u00b0(0.13), 25.9\u00b0(0.13), 33.2\u00b0(0.21), 35.2\u00b0(1.0), 36.9\u00b0(0.24), 42.3\u00b0(0.06), 47.2\u00b0(0.05), 48.0\u00b0(0.11), 48.7\u00b0(0.11), 50.3\u00b0(0.09), 54.8\u00b0(0.15), 56.2\u00b0(0.08), 62.0\u00b0(0.1), 66.6\u00b0(0.05), 70.3\u00b0(0.09), 70.8\u00b0(0.08), 72.0\u00b0(0.06), 76.3\u00b0(0.06), 81.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150817", "output": "7.70 7.70 3.79\n90 90 90\nCe 0.173 0.673 0.500\nCe 0.827 0.327 0.500\nCe 0.327 0.173 0.500\nCe 0.673 0.827 0.500\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nCu 0.377 0.877 0.000\nCu 0.623 0.123 0.000\nCu 0.123 0.377 0.000\nCu 0.877 0.623 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNi5.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.08), 31.1\u00b0(0.58), 37.2\u00b0(0.32), 43.3\u00b0(0.37), 43.9\u00b0(1.0), 45.9\u00b0(0.28), 60.5\u00b0(0.17), 63.4\u00b0(0.15), 64.9\u00b0(0.22), 71.8\u00b0(0.23), 79.4\u00b0(0.16), 83.5\u00b0(0.14), 85.2\u00b0(0.06), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16595", "output": "4.83 4.83 3.96\n90 90 119\nTm 0.000 0.000 0.000\nNi 0.667 0.333 0.000\nNi 0.333 0.667 0.000\nNi 0.500 0.000 0.500\nNi 0.000 0.500 0.500\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2Hg2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.17), 18.8\u00b0(0.61), 25.1\u00b0(1.0), 26.2\u00b0(0.9), 28.3\u00b0(0.63), 35.8\u00b0(0.78), 36.2\u00b0(0.38), 37.0\u00b0(0.89), 40.7\u00b0(0.18), 44.9\u00b0(0.43), 51.5\u00b0(0.27), 52.5\u00b0(0.7), 58.1\u00b0(0.19), 59.8\u00b0(0.16), 64.6\u00b0(0.15), 65.1\u00b0(0.18), 65.5\u00b0(0.16), 76.6\u00b0(0.25), 86.8\u00b0(0.13), 87.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155778", "output": "7.79 7.79 7.79\n142 142 54\nBa 0.000 0.000 0.000\nCa 0.750 0.250 0.500\nCa 0.250 0.750 0.500\nHg 0.391 0.391 0.000\nHg 0.609 0.609 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLiPb2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.19), 23.9\u00b0(0.21), 34.1\u00b0(1.0), 42.0\u00b0(0.06), 48.9\u00b0(0.19), 61.0\u00b0(0.39), 71.7\u00b0(0.13), 81.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105804", "output": "5.27 5.27 5.27\n60 60 60\nYb 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nPb 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3Pb2O10.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.21), 17.1\u00b0(0.35), 18.2\u00b0(0.66), 23.4\u00b0(0.53), 24.1\u00b0(1.0), 26.7\u00b0(0.52), 29.0\u00b0(0.98), 30.3\u00b0(0.25), 31.7\u00b0(0.67), 32.4\u00b0(0.31), 36.3\u00b0(0.17), 36.8\u00b0(0.23), 38.7\u00b0(0.19), 39.6\u00b0(0.17), 40.7\u00b0(0.28), 42.5\u00b0(0.22), 42.9\u00b0(0.26), 44.4\u00b0(0.31), 45.9\u00b0(0.21), 50.6\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168274", "output": "4.93 5.58 7.93\n69 87 82\nP 0.772 0.074 0.500\nP 0.474 0.790 0.820\nP 0.474 0.109 0.180\nPb 0.010 0.378 0.793\nPb 0.010 0.671 0.206\nO 0.398 0.620 0.720\nO 0.398 0.840 0.280\nO 0.891 0.811 0.500\nO 0.965 0.266 0.499\nO 0.240 0.317 0.087\nO 0.240 0.905 0.913\nO 0.728 0.654 0.939\nO 0.727 0.093 0.061\nO 0.572 0.052 0.669\nO 0.571 0.221 0.331"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2GeO3.\nThe XRD pattern shows main peaks at: 16.2\u00b0(1.0), 24.3\u00b0(0.93), 28.4\u00b0(0.81), 33.8\u00b0(0.87), 36.4\u00b0(0.55), 37.8\u00b0(0.14), 40.0\u00b0(0.08), 46.7\u00b0(0.33), 47.8\u00b0(0.12), 50.3\u00b0(0.41), 58.5\u00b0(0.09), 61.8\u00b0(0.18), 63.7\u00b0(0.54), 84.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9738", "output": "4.94 6.27 6.30\n119 90 90\nNa 0.500 0.506 0.335\nNa 0.500 0.171 0.665\nNa -0.000 0.494 0.665\nNa -0.000 0.829 0.335\nGe 0.535 0.835 0.000\nGe 0.035 0.165 -0.000\nO 0.403 0.108 -0.000\nO 0.903 0.892 0.000\nO 0.474 0.565 0.724\nO 0.974 0.435 0.276\nO 0.474 0.840 0.276\nO 0.974 0.160 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoBr.\nThe XRD pattern shows main peaks at: 12.7\u00b0(1.0), 13.4\u00b0(0.43), 26.7\u00b0(0.48), 29.0\u00b0(0.24), 30.6\u00b0(0.11), 31.2\u00b0(0.56), 33.1\u00b0(0.6), 34.1\u00b0(0.28), 34.6\u00b0(0.16), 35.7\u00b0(0.19), 36.6\u00b0(0.19), 39.8\u00b0(0.14), 40.2\u00b0(0.17), 41.2\u00b0(0.14), 43.4\u00b0(0.14), 44.3\u00b0(0.11), 46.9\u00b0(0.2), 48.1\u00b0(0.09), 50.6\u00b0(0.15), 53.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87992", "output": "6.88 7.92 7.99\n112 102 101\nTe 0.880 0.668 0.827\nTe 0.038 0.888 0.233\nTe 0.962 0.112 0.767\nTe 0.538 0.238 0.932\nTe 0.611 0.145 0.311\nTe 0.389 0.855 0.689\nTe 0.120 0.332 0.173\nTe 0.462 0.762 0.068\nMo 0.782 1.000 0.001\nMo 0.218 0.000 0.999\nBr 0.744 0.598 0.416\nBr 0.256 0.402 0.584"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAl2Co.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.62), 43.8\u00b0(1.0), 51.8\u00b0(0.23), 63.6\u00b0(0.15), 70.1\u00b0(0.09), 80.4\u00b0(0.29), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180018", "output": "4.14 4.14 4.14\n60 60 60\nLi 0.500 0.500 0.500\nAl 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nCo 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmMg3.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.71), 27.4\u00b0(0.72), 33.7\u00b0(1.0), 39.0\u00b0(0.33), 39.4\u00b0(0.15), 43.9\u00b0(0.28), 48.3\u00b0(0.24), 56.6\u00b0(0.23), 60.3\u00b0(0.14), 63.7\u00b0(0.1), 67.3\u00b0(0.25), 67.8\u00b0(0.13), 70.9\u00b0(0.11), 77.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172280", "output": "4.58 4.62 4.62\n90 90 90\nTm 0.000 0.583 0.500\nMg -0.000 0.083 0.000\nMg 0.500 0.583 -0.000\nMg 0.500 0.083 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3Pt.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.32), 34.2\u00b0(1.0), 37.6\u00b0(0.72), 54.2\u00b0(0.09), 56.6\u00b0(0.24), 58.9\u00b0(0.39), 63.5\u00b0(0.15), 72.0\u00b0(0.11), 74.1\u00b0(0.22), 76.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91560", "output": "5.86 5.86 5.86\n90 90 90\nTl 0.000 0.500 0.750\nTl 0.500 0.250 0.000\nTl 0.750 0.000 0.500\nTl 0.000 0.500 0.250\nTl 0.500 0.750 0.000\nTl 0.250 0.000 0.500\nPt 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CoNiO6.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.15), 26.0\u00b0(0.08), 33.1\u00b0(1.0), 35.0\u00b0(0.06), 41.0\u00b0(0.09), 47.5\u00b0(0.23), 49.0\u00b0(0.09), 54.7\u00b0(0.08), 59.3\u00b0(0.24), 69.6\u00b0(0.06), 79.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111497", "output": "5.45 5.39 9.35\n54 90 90\nNd 0.546 0.741 0.750\nNd 0.046 0.259 0.750\nNd 0.454 0.259 0.250\nNd 0.954 0.741 0.250\nCo 0.500 0.000 0.000\nCo 0.000 0.000 0.500\nNi 0.500 0.500 0.500\nNi 0.000 0.500 -0.000\nO 0.489 0.173 0.753\nO 0.989 0.827 0.747\nO 0.290 0.324 0.960\nO 0.790 0.676 0.540\nO 0.715 0.249 0.460\nO 0.285 0.751 0.540\nO 0.710 0.676 0.040\nO 0.210 0.324 0.460\nO 0.011 0.173 0.253\nO 0.785 0.249 0.960\nO 0.215 0.751 0.040\nO 0.511 0.827 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAsO.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.88), 30.1\u00b0(0.89), 39.0\u00b0(0.54), 42.5\u00b0(1.0), 49.5\u00b0(0.14), 53.0\u00b0(0.93), 59.0\u00b0(0.18), 62.6\u00b0(0.1), 68.1\u00b0(0.12), 77.8\u00b0(0.14), 78.6\u00b0(0.3), 85.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120117", "output": "4.25 4.25 2.97\n90 90 120\nAl 0.000 0.000 0.000\nAs 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.59), 31.8\u00b0(0.96), 37.4\u00b0(1.0), 45.5\u00b0(0.07), 56.6\u00b0(0.39), 60.4\u00b0(0.12), 66.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20388", "output": "5.63 5.63 5.63\n59 59 60\nCe 0.875 0.875 0.875\nCe 0.125 0.125 0.125\nAl 0.500 0.500 0.500\nAl 0.500 0.500 -0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SO4.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.11), 24.2\u00b0(0.09), 28.3\u00b0(1.0), 32.7\u00b0(0.2), 36.7\u00b0(0.14), 37.5\u00b0(0.24), 40.3\u00b0(0.06), 42.4\u00b0(0.11), 43.9\u00b0(0.18), 48.6\u00b0(0.09), 49.9\u00b0(0.16), 51.5\u00b0(0.07), 55.8\u00b0(0.06), 56.2\u00b0(0.06), 64.9\u00b0(0.05), 66.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5536", "output": "4.45 5.92 7.69\n83 73 67\nCu 0.180 0.250 0.640\nCu 0.570 0.250 0.860\nCu 0.820 0.750 0.360\nCu 0.430 0.750 0.140\nS 0.875 0.250 0.250\nS 0.125 0.750 0.750\nO 0.928 0.405 0.369\nO 0.202 0.095 0.131\nO 0.667 0.405 0.131\nO 0.703 0.095 0.369\nO 0.072 0.595 0.631\nO 0.798 0.905 0.869\nO 0.297 0.905 0.631\nO 0.333 0.595 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBi3.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 36.3\u00b0(0.49), 52.2\u00b0(0.38), 62.1\u00b0(0.44), 65.2\u00b0(0.13), 77.0\u00b0(0.06), 85.4\u00b0(0.2), 88.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102922", "output": "4.96 4.96 4.96\n90 90 90\nCd 0.000 0.000 0.000\nBi 0.000 0.500 0.500\nBi 0.500 0.000 0.500\nBi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCdSb2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.31), 24.0\u00b0(0.35), 24.4\u00b0(0.22), 27.2\u00b0(0.98), 34.5\u00b0(0.66), 34.8\u00b0(1.0), 36.3\u00b0(0.08), 36.9\u00b0(0.08), 42.7\u00b0(0.34), 44.2\u00b0(0.78), 50.0\u00b0(0.33), 51.1\u00b0(0.12), 56.2\u00b0(0.15), 57.9\u00b0(0.26), 62.2\u00b0(0.23), 63.3\u00b0(0.06), 69.0\u00b0(0.36), 73.5\u00b0(0.24), 84.0\u00b0(0.24), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71000", "output": "3.65 3.65 7.43\n90 90 90\nBe 0.000 0.000 0.528\nCd 0.500 0.500 0.718\nSb 0.000 0.000 0.909\nSb 0.500 0.500 0.345"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2O3.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.62), 34.7\u00b0(1.0), 37.8\u00b0(0.91), 40.8\u00b0(0.09), 43.2\u00b0(0.24), 52.3\u00b0(0.36), 56.9\u00b0(0.9), 66.3\u00b0(0.28), 68.3\u00b0(0.39), 75.2\u00b0(0.16), 80.9\u00b0(0.09), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101", "output": "4.76 5.21 4.76\n62 120 117\nFe 0.346 0.039 0.654\nFe 0.154 0.461 0.846\nFe 0.654 0.961 0.346\nFe 0.846 0.539 0.154\nO 0.565 0.750 0.065\nO 0.250 0.750 0.435\nO 0.065 0.250 0.250\nO 0.750 0.250 0.565\nO 0.435 0.250 0.935\nO 0.935 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuS.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 54.7\u00b0(0.37), 66.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42639", "output": "3.36 3.36 18.69\n90 90 119\nCu 0.333 0.667 0.083\nCu 0.667 0.333 0.917\nCu 0.667 0.333 0.583\nCu 0.667 0.333 0.250\nCu 0.333 0.667 0.750\nCu 0.333 0.667 0.417\nS 0.000 0.000 0.167\nS 0.000 0.000 0.667\nS 0.000 0.000 0.333\nS 0.000 0.000 0.000\nS 0.000 0.000 0.833\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaTi.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.73), 31.7\u00b0(1.0), 37.4\u00b0(0.41), 45.4\u00b0(0.16), 49.8\u00b0(0.19), 56.5\u00b0(0.34), 60.2\u00b0(0.14), 66.2\u00b0(0.11), 69.7\u00b0(0.14), 75.3\u00b0(0.15), 78.6\u00b0(0.05), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66321", "output": "5.65 5.65 5.65\n60 60 60\nBa 0.750 0.750 0.750\nCa 0.000 0.000 0.000\nTi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2SbO2.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 31.7\u00b0(0.35), 39.4\u00b0(0.1), 45.5\u00b0(0.16), 51.4\u00b0(0.24), 55.2\u00b0(0.31), 61.7\u00b0(0.11), 65.5\u00b0(0.1), 66.2\u00b0(0.05), 74.2\u00b0(0.07), 75.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107536", "output": "7.42 7.42 7.42\n148 148 44\nNd 0.663 0.663 -0.000\nNd 0.337 0.337 0.000\nSb 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAg3ClO4.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.07), 20.6\u00b0(0.07), 29.5\u00b0(1.0), 33.8\u00b0(0.08), 34.4\u00b0(0.41), 36.0\u00b0(0.12), 38.5\u00b0(0.09), 42.0\u00b0(0.08), 43.8\u00b0(0.07), 49.0\u00b0(0.2), 49.5\u00b0(0.18), 50.7\u00b0(0.06), 56.9\u00b0(0.06), 57.9\u00b0(0.07), 58.7\u00b0(0.23), 61.3\u00b0(0.07), 79.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146557", "output": "7.37 7.37 5.30\n90 90 90\nCr 0.500 0.500 0.000\nCr 0.000 0.000 0.000\nAg 0.500 0.000 0.109\nAg 0.750 0.250 0.500\nAg 0.750 0.750 0.500\nAg 0.000 0.500 0.891\nAg 0.250 0.750 0.500\nAg 0.250 0.250 0.500\nCl 0.500 0.000 0.635\nCl 0.000 0.500 0.365\nO 0.500 0.317 0.189\nO 0.183 0.000 0.189\nO 0.500 0.683 0.189\nO 0.817 0.000 0.189\nO 0.683 0.500 0.811\nO 0.000 0.183 0.811\nO 0.000 0.817 0.811\nO 0.317 0.500 0.811"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGaO.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.2), 31.6\u00b0(1.0), 36.8\u00b0(0.19), 45.3\u00b0(0.35), 56.3\u00b0(0.2), 59.7\u00b0(0.26), 63.0\u00b0(0.13), 75.1\u00b0(0.17), 81.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184057", "output": "4.00 4.00 4.89\n90 90 120\nRb 0.000 0.000 0.000\nGa 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2Hg5Te8.\nThe XRD pattern shows main peaks at: 23.8\u00b0(1.0), 39.5\u00b0(0.52), 46.4\u00b0(0.28), 47.0\u00b0(0.15), 56.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129727", "output": "9.12 9.12 9.12\n119 119 90\nIn 0.250 0.250 -0.000\nIn 0.750 0.750 0.000\nHg 0.250 0.750 0.500\nHg 0.224 0.776 -0.000\nHg 0.776 0.224 -0.000\nHg 0.224 0.224 0.448\nHg 0.776 0.776 0.552\nTe 0.419 0.145 0.274\nTe 0.872 0.145 0.726\nTe 0.855 0.128 0.274\nTe 0.855 0.581 0.726\nTe 0.867 0.617 0.250\nTe 0.367 0.617 0.750\nTe 0.383 0.633 0.250\nTe 0.383 0.133 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSi.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 18.2\u00b0(0.65), 25.1\u00b0(0.61), 34.6\u00b0(0.16), 35.2\u00b0(0.38), 36.9\u00b0(0.15), 38.9\u00b0(0.32), 39.4\u00b0(0.13), 40.9\u00b0(0.48), 46.8\u00b0(0.39), 48.2\u00b0(0.11), 50.3\u00b0(0.1), 51.5\u00b0(0.4), 53.0\u00b0(0.06), 56.1\u00b0(0.14), 64.9\u00b0(0.07), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86307", "output": "5.52 7.83 7.83\n82 69 69\nLi 0.673 0.154 0.001\nLi 0.828 0.346 0.499\nLi 0.326 0.501 0.846\nLi 0.327 0.846 0.999\nLi 0.172 0.654 0.501\nLi 0.327 0.001 0.346\nLi 0.674 0.499 0.154\nLi 0.673 0.999 0.654\nSi 0.328 0.300 0.581\nSi 0.910 0.919 0.300\nSi 0.672 0.700 0.419\nSi 0.210 0.200 0.919\nSi 0.128 0.581 0.200\nSi 0.090 0.081 0.700\nSi 0.872 0.419 0.800\nSi 0.790 0.800 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP2O7.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.58), 23.1\u00b0(0.46), 24.9\u00b0(0.21), 29.6\u00b0(0.69), 30.9\u00b0(1.0), 36.7\u00b0(0.13), 38.9\u00b0(0.07), 44.8\u00b0(0.35), 45.4\u00b0(0.06), 47.8\u00b0(0.07), 51.0\u00b0(0.13), 51.8\u00b0(0.12), 56.2\u00b0(0.06), 59.8\u00b0(0.13), 63.4\u00b0(0.07), 64.3\u00b0(0.09), 67.1\u00b0(0.07), 73.3\u00b0(0.06), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34176", "output": "5.05 5.05 4.48\n81 98 80\nCr 0.111 0.111 -0.000\nP 0.263 0.667 0.591\nP 0.667 0.263 0.409\nO 0.552 0.552 0.500\nO 0.149 0.428 0.732\nO 0.074 0.812 0.291\nO 0.332 0.859 0.814\nO 0.812 0.074 0.709\nO 0.859 0.332 0.186\nO 0.428 0.149 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSm3.\nThe XRD pattern shows main peaks at: 7.8\u00b0(0.61), 15.7\u00b0(0.18), 23.7\u00b0(0.12), 30.3\u00b0(1.0), 31.8\u00b0(0.3), 33.3\u00b0(0.78), 37.9\u00b0(0.48), 50.3\u00b0(0.26), 51.8\u00b0(0.25), 61.2\u00b0(0.13), 62.0\u00b0(0.29), 63.0\u00b0(0.13), 65.9\u00b0(0.09), 84.2\u00b0(0.11), 85.8\u00b0(0.11), 88.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122867", "output": "3.53 3.53 11.27\n90 90 120\nLi 0.000 0.000 0.000\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.242\nSm 0.667 0.333 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2ZnPd.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.12), 36.9\u00b0(1.0), 53.2\u00b0(0.18), 60.1\u00b0(0.05), 66.5\u00b0(0.35), 78.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39283", "output": "4.87 4.87 4.87\n59 59 59\nLu 0.000 1.000 0.000\nLu 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Ge2Ru.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.07), 22.8\u00b0(0.1), 26.7\u00b0(0.08), 27.2\u00b0(0.08), 32.8\u00b0(0.42), 33.3\u00b0(1.0), 34.0\u00b0(0.43), 35.2\u00b0(0.08), 36.7\u00b0(0.53), 38.1\u00b0(0.1), 40.5\u00b0(0.48), 42.3\u00b0(0.47), 44.7\u00b0(0.07), 55.0\u00b0(0.23), 56.6\u00b0(0.06), 58.5\u00b0(0.14), 59.8\u00b0(0.24), 60.3\u00b0(0.07), 64.6\u00b0(0.2), 77.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168728", "output": "4.27 5.78 9.24\n81 76 68\nDy 0.001 0.671 0.327\nDy -0.001 0.329 0.673\nDy 0.816 0.256 0.112\nDy 0.184 0.744 0.888\nGe 0.645 0.275 0.434\nGe 0.355 0.725 0.566\nGe 0.515 0.847 0.124\nGe 0.485 0.153 0.876\nRu 0.728 0.915 0.630\nRu 0.272 0.085 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlPt2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.15), 27.6\u00b0(0.12), 39.5\u00b0(1.0), 57.1\u00b0(0.16), 71.6\u00b0(0.36), 85.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111316", "output": "4.57 4.57 4.57\n60 60 60\nHf 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nPt 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnSb4O8.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.08), 24.9\u00b0(0.1), 29.3\u00b0(1.0), 30.2\u00b0(0.58), 37.7\u00b0(0.08), 38.8\u00b0(0.07), 42.5\u00b0(0.3), 48.4\u00b0(0.13), 51.0\u00b0(0.05), 51.9\u00b0(0.28), 52.5\u00b0(0.29), 59.9\u00b0(0.17), 60.7\u00b0(0.13), 65.9\u00b0(0.08), 69.3\u00b0(0.11), 75.8\u00b0(0.09), 83.2\u00b0(0.07), 83.9\u00b0(0.11), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58154", "output": "6.10 6.10 7.16\n90 90 119\nBa 0.000 0.000 0.000\nZn 0.000 0.000 0.500\nSb 0.333 0.667 0.717\nSb 0.667 0.333 0.717\nSb 0.333 0.667 0.283\nSb 0.667 0.333 0.283\nO 0.715 -0.000 0.701\nO -0.000 0.715 0.701\nO 0.285 0.285 0.701\nO 0.285 0.000 0.299\nO 0.715 0.715 0.299\nO 0.000 0.285 0.299\nO 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.89), 29.8\u00b0(1.0), 42.7\u00b0(0.77), 50.5\u00b0(0.51), 52.9\u00b0(0.26), 61.9\u00b0(0.11), 68.2\u00b0(0.18), 70.3\u00b0(0.27), 78.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168060", "output": "4.24 5.99 8.47\n90 90 90\nPb 0.750 0.750 0.125\nPb 0.750 0.750 0.625\nPb 0.250 0.250 0.875\nPb 0.250 0.250 0.375\nS 0.250 0.750 0.875\nS 0.250 0.750 0.375\nS 0.750 0.250 0.125\nS 0.750 0.250 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se2I.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.11), 27.9\u00b0(0.21), 28.6\u00b0(1.0), 29.5\u00b0(0.35), 31.0\u00b0(0.1), 38.9\u00b0(0.28), 40.0\u00b0(0.2), 41.6\u00b0(0.18), 44.0\u00b0(0.23), 47.3\u00b0(0.07), 50.5\u00b0(0.15), 51.5\u00b0(0.05), 53.8\u00b0(0.12), 56.1\u00b0(0.06), 59.1\u00b0(0.13), 63.7\u00b0(0.06), 65.8\u00b0(0.09), 68.1\u00b0(0.08), 68.9\u00b0(0.06), 71.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123671", "output": "4.14 4.50 5.77\n90 87 122\nSe 0.736 0.701 0.551\nSe 0.264 -0.035 0.782\nI 0.000 0.333 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSiRh.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.97), 30.1\u00b0(0.15), 43.1\u00b0(1.0), 51.0\u00b0(0.44), 62.6\u00b0(0.16), 79.0\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190173", "output": "4.20 4.20 4.20\n60 60 60\nSi 0.750 0.750 0.750\nRh 0.000 0.000 -0.000\nAl 0.250 0.250 0.250\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2CdPb.\nThe XRD pattern shows main peaks at: 14.7\u00b0(1.0), 17.6\u00b0(0.13), 27.4\u00b0(0.06), 29.7\u00b0(0.37), 31.6\u00b0(0.61), 32.2\u00b0(0.3), 35.1\u00b0(0.47), 35.6\u00b0(0.25), 43.9\u00b0(0.51), 44.4\u00b0(0.24), 56.0\u00b0(0.06), 57.1\u00b0(0.12), 58.2\u00b0(0.06), 59.3\u00b0(0.11), 64.6\u00b0(0.08), 65.7\u00b0(0.14), 66.1\u00b0(0.08), 74.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81177", "output": "12.04 6.83 6.83\n27 28 28\nMg 0.755 -0.000 0.000\nMg 0.245 0.000 -0.000\nCd 0.000 0.000 0.000\nPb 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNb.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.86), 30.1\u00b0(0.42), 36.3\u00b0(0.41), 39.4\u00b0(1.0), 47.8\u00b0(0.36), 59.8\u00b0(0.29), 62.5\u00b0(0.05), 65.3\u00b0(0.13), 67.4\u00b0(0.09), 73.5\u00b0(0.18), 74.5\u00b0(0.09), 79.0\u00b0(0.12), 84.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126241", "output": "2.86 2.86 5.95\n90 90 120\nNa 0.333 0.667 0.250\nNb 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 24.1\u00b0(0.46), 26.8\u00b0(0.14), 28.7\u00b0(0.13), 35.1\u00b0(0.29), 38.6\u00b0(0.62), 39.2\u00b0(0.34), 44.0\u00b0(0.16), 46.6\u00b0(0.12), 47.3\u00b0(0.12), 48.1\u00b0(0.09), 52.0\u00b0(0.07), 56.0\u00b0(0.09), 59.4\u00b0(0.08), 60.2\u00b0(0.1), 62.4\u00b0(0.12), 63.8\u00b0(0.06), 70.0\u00b0(0.09), 71.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85382", "output": "4.60 4.57 4.57\n85 118 118\nLi 0.164 0.156 0.156\nLi 0.907 0.588 0.148\nLi 0.726 0.586 0.586\nLi 0.907 0.148 0.588\nC 0.403 0.868 0.868\nO 0.670 0.833 0.833\nO 0.580 0.137 0.137\nO 0.162 0.928 0.558\nO 0.162 0.558 0.928"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCd2Sb2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.35), 19.7\u00b0(0.2), 26.7\u00b0(0.83), 29.4\u00b0(1.0), 37.0\u00b0(0.89), 37.8\u00b0(0.79), 40.0\u00b0(0.08), 46.9\u00b0(0.34), 47.3\u00b0(0.25), 52.1\u00b0(0.15), 54.0\u00b0(0.22), 54.5\u00b0(0.26), 63.2\u00b0(0.2), 66.1\u00b0(0.27), 67.7\u00b0(0.25), 78.8\u00b0(0.13), 80.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158144", "output": "4.76 4.76 7.79\n107 107 89\nRb 0.000 0.000 0.000\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nSb 0.624 0.624 0.248\nSb 0.376 0.376 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3S.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.31), 28.9\u00b0(1.0), 33.3\u00b0(0.91), 47.3\u00b0(0.3), 48.2\u00b0(0.3), 56.0\u00b0(0.14), 56.8\u00b0(0.28), 57.2\u00b0(0.15), 59.9\u00b0(0.16), 69.9\u00b0(0.09), 78.0\u00b0(0.12), 80.3\u00b0(0.14), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122886", "output": "3.77 3.77 9.50\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.185\nSm 0.667 0.333 0.815\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSnAu2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.29), 28.5\u00b0(0.17), 35.5\u00b0(0.59), 37.4\u00b0(1.0), 38.2\u00b0(0.11), 49.2\u00b0(0.08), 51.1\u00b0(0.21), 56.7\u00b0(0.07), 65.0\u00b0(0.38), 68.7\u00b0(0.16), 75.2\u00b0(0.07), 79.8\u00b0(0.11), 86.0\u00b0(0.1), 87.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182372", "output": "3.57 3.57 6.49\n90 90 90\nSc 0.500 0.500 0.589\nSn 0.000 0.000 0.895\nAu -0.000 0.000 0.386\nAu 0.500 0.500 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHf4Cu.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.31), 30.0\u00b0(0.12), 35.3\u00b0(1.0), 36.9\u00b0(0.61), 42.9\u00b0(0.15), 46.9\u00b0(0.08), 56.7\u00b0(0.35), 62.3\u00b0(0.29), 65.4\u00b0(0.06), 73.6\u00b0(0.12), 74.6\u00b0(0.23), 89.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69093", "output": "5.97 5.97 5.97\n60 60 60\nBa 0.250 0.250 0.250\nHf 0.123 0.626 0.626\nHf 0.626 0.626 0.626\nHf 0.626 0.123 0.626\nHf 0.626 0.626 0.123\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2Se.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 28.0\u00b0(0.1), 33.0\u00b0(0.93), 40.0\u00b0(0.68), 43.8\u00b0(0.36), 45.2\u00b0(0.87), 53.1\u00b0(0.07), 57.9\u00b0(0.23), 61.1\u00b0(0.15), 68.3\u00b0(0.23), 76.3\u00b0(0.38), 82.4\u00b0(0.07), 86.4\u00b0(0.07), 86.8\u00b0(0.12), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67270", "output": "3.19 3.19 5.17\n90 90 90\nTi 0.500 0.500 0.743\nBe 0.000 0.000 0.050\nBe 0.500 0.500 0.213\nSe 0.000 0.000 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VS2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.65), 30.0\u00b0(1.0), 31.9\u00b0(0.15), 39.4\u00b0(0.16), 49.1\u00b0(0.2), 50.5\u00b0(0.36), 58.6\u00b0(0.25), 61.2\u00b0(0.11), 71.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17333", "output": "5.25 5.25 6.21\n115 115 90\nV 0.250 0.750 0.500\nV 0.000 0.000 0.000\nS 0.881 0.875 0.250\nS 0.625 0.119 0.750\nS 0.369 0.375 0.250\nS 0.125 0.631 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaIn3.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 37.6\u00b0(0.48), 54.2\u00b0(0.33), 64.5\u00b0(0.37), 67.8\u00b0(0.11), 80.2\u00b0(0.05), 89.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194249", "output": "4.79 4.79 4.79\n90 90 90\nIn 0.000 0.500 0.500\nIn 0.500 0.000 0.500\nIn 0.500 0.500 0.000\nLa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTaO2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.41), 25.3\u00b0(0.5), 28.7\u00b0(0.08), 31.4\u00b0(1.0), 41.0\u00b0(0.33), 43.0\u00b0(0.08), 48.7\u00b0(0.39), 51.9\u00b0(0.08), 59.3\u00b0(0.11), 65.5\u00b0(0.14), 68.2\u00b0(0.14), 68.7\u00b0(0.21), 73.8\u00b0(0.08), 80.1\u00b0(0.15), 82.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184550", "output": "3.12 3.12 7.04\n90 90 90\nRb 0.500 0.500 0.555\nTa 0.000 -0.000 0.068\nO -0.000 -0.000 0.328\nO 0.500 0.500 0.060"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSnF5.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.93), 24.0\u00b0(1.0), 24.7\u00b0(0.53), 31.4\u00b0(0.41), 32.0\u00b0(0.24), 40.4\u00b0(0.25), 41.8\u00b0(0.23), 43.1\u00b0(0.29), 46.7\u00b0(0.19), 47.6\u00b0(0.32), 48.0\u00b0(0.38), 49.2\u00b0(0.18), 50.8\u00b0(0.09), 55.0\u00b0(0.08), 59.6\u00b0(0.14), 60.6\u00b0(0.22), 66.8\u00b0(0.09), 67.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8344", "output": "4.32 6.13 6.13\n71 69 69\nY 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.500 0.806 0.194\nF 0.500 0.194 0.806\nF 0.743 0.257 0.257\nF 0.257 0.743 0.743\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaDyO3.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.23), 29.7\u00b0(1.0), 30.3\u00b0(0.22), 42.6\u00b0(0.22), 52.1\u00b0(0.17), 53.0\u00b0(0.12), 53.5\u00b0(0.22), 61.7\u00b0(0.11), 70.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163741", "output": "6.11 5.90 8.53\n90 90 90\nLa 0.051 0.485 0.494\nLa 0.449 0.985 0.994\nLa 0.551 0.015 0.494\nLa 0.949 0.515 0.994\nDy 0.000 0.000 0.744\nDy 0.500 0.500 0.244\nDy 0.500 0.500 0.744\nDy -0.000 -0.000 0.244\nO 0.060 0.130 0.995\nO 0.191 0.689 0.176\nO 0.194 0.691 0.814\nO 0.306 0.191 0.314\nO 0.309 0.189 0.676\nO 0.440 0.630 0.495\nO 0.560 0.370 0.995\nO 0.691 0.811 0.176\nO 0.694 0.809 0.814\nO 0.806 0.309 0.314\nO 0.809 0.311 0.676\nO 0.940 0.870 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoO3.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.97), 31.5\u00b0(1.0), 37.8\u00b0(0.09), 41.3\u00b0(0.71), 42.2\u00b0(0.37), 53.6\u00b0(0.3), 56.0\u00b0(0.17), 65.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120570", "output": "5.68 5.68 9.51\n90 90 60\nBa 0.333 0.333 0.500\nBa 0.333 0.333 -0.000\nBa 0.667 0.667 0.250\nBa 0.667 0.667 0.750\nCo -0.000 0.000 0.625\nCo 0.000 -0.000 0.875\nCo 0.000 -0.000 0.125\nCo -0.000 0.000 0.375\nO 0.149 0.702 0.750\nO 0.149 0.702 0.250\nO 0.851 0.298 0.000\nO 0.851 0.298 0.500\nO 0.298 0.851 0.000\nO 0.851 0.851 1.000\nO 0.702 0.149 0.750\nO 0.702 0.149 0.250\nO 0.149 0.149 0.250\nO 0.851 0.851 0.500\nO 0.298 0.851 0.500\nO 0.149 0.149 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.18), 32.7\u00b0(1.0), 50.9\u00b0(0.72), 54.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14847", "output": "5.81 5.81 5.81\n109 109 109\nSi 0.202 0.202 0.202\nSi -0.000 0.298 0.500\nSi 0.500 0.000 0.298\nSi 0.298 0.500 0.000\nSi 0.798 0.798 0.798\nSi 0.000 0.702 0.500\nSi 0.500 -0.000 0.702\nSi 0.702 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNdTl2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.1), 23.3\u00b0(0.2), 33.2\u00b0(1.0), 39.1\u00b0(0.06), 40.9\u00b0(0.06), 47.6\u00b0(0.17), 53.7\u00b0(0.09), 59.3\u00b0(0.39), 69.7\u00b0(0.11), 79.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41321", "output": "5.40 5.40 5.40\n60 60 60\nNa 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCd2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.11), 31.8\u00b0(1.0), 32.6\u00b0(0.5), 40.5\u00b0(0.05), 44.5\u00b0(0.06), 46.7\u00b0(0.2), 56.2\u00b0(0.11), 57.6\u00b0(0.35), 61.7\u00b0(0.06), 66.5\u00b0(0.07), 68.2\u00b0(0.06), 77.2\u00b0(0.07), 77.6\u00b0(0.08), 80.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182429", "output": "3.89 3.89 8.15\n90 90 90\nBa 0.500 0.500 0.000\nY 0.500 0.500 0.500\nCd 0.000 0.000 0.705\nCd -0.000 -0.000 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCl2O4.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.48), 22.0\u00b0(0.63), 28.7\u00b0(0.06), 29.6\u00b0(0.38), 30.0\u00b0(1.0), 33.0\u00b0(0.21), 41.7\u00b0(0.22), 42.3\u00b0(0.2), 43.6\u00b0(0.06), 44.9\u00b0(0.11), 48.2\u00b0(0.25), 51.9\u00b0(0.1), 52.7\u00b0(0.28), 53.6\u00b0(0.19), 56.0\u00b0(0.09), 62.4\u00b0(0.11), 69.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54472", "output": "6.05 6.03 6.92\n90 115 90\nPb 0.750 0.250 0.500\nPb 0.250 0.750 0.500\nCl 0.070 0.250 0.139\nCl 0.570 0.750 0.139\nCl 0.930 0.750 0.861\nCl 0.430 0.250 0.861\nO 0.203 0.098 0.717\nO 0.514 0.402 0.717\nO 0.703 0.902 0.717\nO 0.797 0.902 0.283\nO 0.486 0.598 0.283\nO 0.986 0.402 0.283\nO 0.297 0.098 0.283\nO 0.014 0.598 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrHRh3.\nThe XRD pattern shows main peaks at: 39.0\u00b0(1.0), 45.4\u00b0(0.48), 66.1\u00b0(0.32), 79.5\u00b0(0.36), 83.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189386", "output": "4.00 4.00 4.00\n90 90 90\nH 0.000 0.000 0.000\nRh 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.000 0.000\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TcI6.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.34), 15.9\u00b0(0.62), 25.1\u00b0(0.25), 25.6\u00b0(0.25), 26.4\u00b0(0.39), 26.7\u00b0(0.55), 27.5\u00b0(1.0), 27.9\u00b0(0.36), 28.2\u00b0(0.42), 29.9\u00b0(0.25), 32.0\u00b0(0.6), 32.3\u00b0(0.85), 35.7\u00b0(0.37), 42.1\u00b0(0.19), 45.9\u00b0(0.19), 46.2\u00b0(0.21), 47.1\u00b0(0.14), 48.0\u00b0(0.25), 48.6\u00b0(0.25), 50.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85286", "output": "7.72 7.98 11.20\n90 90 90\nK 0.027 0.430 0.749\nK 0.473 0.930 0.751\nK 0.527 0.070 0.249\nK 0.973 0.570 0.251\nTc 0.000 0.000 0.000\nTc 0.500 0.500 0.500\nI 0.927 -0.001 0.759\nI 0.193 0.712 0.971\nI 0.693 0.788 0.471\nI 0.291 0.194 0.963\nI 0.307 0.212 0.529\nI 0.427 0.501 0.259\nI 0.807 0.288 0.029\nI 0.073 0.001 0.241\nI 0.573 0.499 0.741\nI 0.709 0.806 0.037\nI 0.791 0.306 0.463\nI 0.209 0.694 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2GaHg.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.17), 34.8\u00b0(1.0), 35.4\u00b0(0.26), 49.5\u00b0(0.1), 50.5\u00b0(0.18), 62.0\u00b0(0.12), 62.4\u00b0(0.16), 63.0\u00b0(0.09), 73.2\u00b0(0.06), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77429", "output": "12.50 8.82 8.82\n33 19 19\nY 0.752 -0.001 -0.001\nY 0.248 0.001 0.001\nGa 0.000 -0.000 -0.000\nHg 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TlAsF6.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.19), 19.1\u00b0(0.65), 27.2\u00b0(1.0), 38.8\u00b0(0.43), 43.6\u00b0(0.3), 48.0\u00b0(0.43), 56.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102062", "output": "6.57 6.57 6.57\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nF 0.778 0.222 0.222\nF 0.222 0.222 0.778\nF 0.222 0.778 0.778\nF 0.222 0.778 0.222\nF 0.778 0.222 0.778\nF 0.778 0.778 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZnRe.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.12), 26.5\u00b0(0.26), 31.2\u00b0(1.0), 32.6\u00b0(0.45), 37.8\u00b0(0.06), 46.7\u00b0(0.1), 49.8\u00b0(0.37), 54.5\u00b0(0.31), 64.2\u00b0(0.12), 65.0\u00b0(0.18), 74.6\u00b0(0.06), 76.9\u00b0(0.23), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66527", "output": "6.73 6.73 6.73\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nZn 0.000 0.000 0.000\nRe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBIr.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 30.9\u00b0(0.46), 33.6\u00b0(0.26), 34.1\u00b0(0.28), 35.0\u00b0(0.53), 39.0\u00b0(0.18), 41.7\u00b0(0.26), 46.1\u00b0(0.12), 49.7\u00b0(0.4), 52.7\u00b0(0.21), 54.4\u00b0(0.06), 58.4\u00b0(0.08), 60.2\u00b0(0.09), 64.7\u00b0(0.07), 68.0\u00b0(0.09), 70.9\u00b0(0.06), 74.0\u00b0(0.07), 78.3\u00b0(0.1), 82.5\u00b0(0.07), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62767", "output": "7.00 6.09 5.56\n73 56 49\nLi 0.500 0.500 0.500\nLi 0.000 0.500 0.500\nLi 0.000 0.500 -0.000\nLi -0.000 0.000 0.500\nB 0.198 0.052 0.698\nB 0.552 0.698 0.052\nB 0.802 0.948 0.302\nB 0.448 0.302 0.948\nIr 0.509 0.009 0.741\nIr 0.241 0.741 0.009\nIr 0.491 0.991 0.259\nIr 0.759 0.259 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeHgSe.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.25), 27.9\u00b0(1.0), 30.8\u00b0(0.32), 35.5\u00b0(0.48), 38.2\u00b0(0.39), 41.4\u00b0(0.1), 47.7\u00b0(0.26), 49.8\u00b0(0.35), 55.2\u00b0(0.13), 62.5\u00b0(0.1), 62.9\u00b0(0.21), 64.5\u00b0(0.17), 67.4\u00b0(0.16), 75.9\u00b0(0.13), 77.1\u00b0(0.1), 79.6\u00b0(0.06), 88.1\u00b0(0.09), 89.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67557", "output": "6.27 6.27 6.27\n149 149 44\nBe 0.112 0.112 -0.000\nHg 0.319 0.319 -0.000\nSe 0.569 0.569 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K8SrTe6.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.07), 15.7\u00b0(0.12), 18.6\u00b0(0.24), 20.6\u00b0(1.0), 27.8\u00b0(0.67), 28.8\u00b0(0.15), 29.5\u00b0(0.91), 30.4\u00b0(0.09), 30.9\u00b0(0.86), 31.8\u00b0(0.74), 34.5\u00b0(0.31), 37.6\u00b0(0.16), 38.7\u00b0(0.77), 39.5\u00b0(0.57), 40.0\u00b0(0.16), 40.6\u00b0(0.37), 51.5\u00b0(0.25), 56.6\u00b0(0.26), 57.5\u00b0(0.1), 59.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169032", "output": "6.19 10.05 10.05\n95 107 72\nK 0.266 0.135 0.689\nK 0.712 0.865 0.311\nK 0.788 0.311 0.865\nK 0.234 0.689 0.135\nK 0.600 0.689 0.865\nK 0.423 0.311 0.135\nK 0.900 0.865 0.689\nK 0.077 0.135 0.311\nSr 0.250 0.500 0.500\nTe 0.250 -0.000 -0.000\nTe 0.750 -0.000 -0.000\nTe 0.334 0.804 0.500\nTe 0.637 0.196 0.500\nTe 0.863 0.500 0.196\nTe 0.166 0.500 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Te.\nThe XRD pattern shows main peaks at: 6.0\u00b0(0.36), 7.1\u00b0(1.0), 9.3\u00b0(0.58), 10.1\u00b0(0.51), 11.7\u00b0(0.33), 14.3\u00b0(0.24), 15.5\u00b0(0.19), 16.0\u00b0(0.36), 17.1\u00b0(0.31), 20.3\u00b0(0.1), 21.5\u00b0(0.09), 22.7\u00b0(0.16), 23.5\u00b0(0.14), 25.9\u00b0(0.11), 26.6\u00b0(0.1), 29.1\u00b0(0.1), 29.7\u00b0(0.08), 34.4\u00b0(0.1), 36.8\u00b0(0.1), 37.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115158", "output": "12.39 12.39 14.77\n90 90 90\nK 0.000 0.000 0.205\nK 0.000 0.000 0.795\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CuO2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.06), 29.7\u00b0(1.0), 30.9\u00b0(0.78), 40.7\u00b0(0.13), 41.4\u00b0(0.07), 44.3\u00b0(0.27), 52.0\u00b0(0.25), 54.2\u00b0(0.34), 61.7\u00b0(0.14), 64.4\u00b0(0.08), 67.4\u00b0(0.1), 72.5\u00b0(0.08), 73.2\u00b0(0.1), 79.1\u00b0(0.06), 87.3\u00b0(0.1), 89.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181431", "output": "7.25 7.25 7.25\n147 147 47\nRb 0.344 0.344 0.000\nRb 0.656 0.656 -0.000\nCu -0.000 -0.000 0.000\nO 0.869 0.869 0.000\nO 0.131 0.131 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbFe2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.21), 36.0\u00b0(0.72), 42.5\u00b0(1.0), 44.5\u00b0(0.13), 64.8\u00b0(0.29), 69.3\u00b0(0.33), 76.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19801", "output": "4.98 4.98 4.98\n60 60 60\nYb 0.875 0.875 0.875\nYb 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 -0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAu4.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 42.3\u00b0(0.35), 43.1\u00b0(0.15), 61.4\u00b0(0.12), 62.0\u00b0(0.23), 73.7\u00b0(0.28), 74.8\u00b0(0.12), 78.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61624", "output": "5.22 5.22 5.22\n99 99 132\nEr 0.000 0.000 0.000\nAu 0.800 0.400 0.200\nAu 0.200 0.600 0.800\nAu 0.400 0.200 0.600\nAu 0.600 0.800 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuPN2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.11), 36.6\u00b0(1.0), 40.2\u00b0(0.29), 46.8\u00b0(0.14), 58.1\u00b0(0.14), 63.4\u00b0(0.23), 70.6\u00b0(0.22), 77.8\u00b0(0.07), 80.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92167", "output": "4.49 4.49 5.01\n116 116 90\nCu 0.250 0.750 0.500\nCu 0.500 0.500 0.000\nP 0.750 0.250 0.500\nP 0.000 0.000 0.000\nN 0.875 0.960 0.250\nN 0.375 0.290 0.250\nN 0.710 0.125 0.750\nN 0.040 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3VP4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.08), 30.1\u00b0(0.13), 31.9\u00b0(0.62), 33.7\u00b0(0.17), 34.6\u00b0(0.18), 36.2\u00b0(0.36), 44.3\u00b0(0.09), 45.1\u00b0(0.56), 45.8\u00b0(0.37), 47.0\u00b0(1.0), 49.2\u00b0(0.25), 53.9\u00b0(0.15), 54.6\u00b0(0.29), 57.8\u00b0(0.26), 70.7\u00b0(0.06), 72.5\u00b0(0.11), 76.7\u00b0(0.17), 79.2\u00b0(0.11), 79.7\u00b0(0.11), 83.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106031", "output": "3.19 5.33 5.93\n89 90 90\nMn 0.500 0.002 0.196\nMn 0.000 0.495 0.693\nMn 0.000 0.994 0.803\nV 0.500 0.507 0.305\nP 0.500 0.695 0.924\nP 0.500 0.192 0.577\nP 0.000 0.299 0.067\nP 0.000 0.815 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAu4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.06), 25.8\u00b0(0.08), 37.9\u00b0(1.0), 43.9\u00b0(0.35), 44.5\u00b0(0.16), 63.8\u00b0(0.11), 64.3\u00b0(0.22), 76.7\u00b0(0.27), 77.6\u00b0(0.13), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92748", "output": "4.07 5.04 5.04\n80 66 66\nCr 0.000 0.000 0.000\nAu 0.602 0.602 0.194\nAu 0.398 0.398 0.806\nAu 0.204 0.194 0.398\nAu 0.796 0.806 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3CdO.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 37.7\u00b0(0.58), 54.4\u00b0(0.39), 64.9\u00b0(0.36), 68.1\u00b0(0.13), 80.6\u00b0(0.06), 89.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193855", "output": "4.77 4.77 4.77\n90 90 90\nY 0.000 0.500 0.000\nY 0.000 0.000 0.500\nY 0.500 0.000 0.000\nO 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCu2SiGe.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.17), 30.6\u00b0(0.1), 34.6\u00b0(0.57), 35.6\u00b0(1.0), 43.8\u00b0(0.45), 50.8\u00b0(0.19), 57.0\u00b0(0.27), 57.9\u00b0(0.08), 63.7\u00b0(0.15), 64.4\u00b0(0.13), 69.3\u00b0(0.16), 75.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178567", "output": "4.13 4.13 5.79\n69 69 90\nCe 0.999 0.999 0.002\nCu 0.754 0.254 0.492\nCu 0.254 0.754 0.492\nSi 0.375 0.375 0.251\nGe 0.618 0.618 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2Fe17.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.27), 22.0\u00b0(0.09), 25.9\u00b0(0.17), 28.9\u00b0(0.05), 30.9\u00b0(0.79), 32.1\u00b0(0.16), 33.8\u00b0(0.2), 37.5\u00b0(0.43), 38.9\u00b0(0.39), 43.6\u00b0(0.73), 43.9\u00b0(1.0), 44.8\u00b0(0.57), 63.7\u00b0(0.47), 64.4\u00b0(0.33), 72.2\u00b0(0.14), 80.1\u00b0(0.14), 82.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154798", "output": "6.27 6.27 6.27\n82 82 82\nTh 0.345 0.345 0.345\nTh 0.655 0.655 0.655\nFe 0.095 0.095 0.095\nFe 0.905 0.905 0.905\nFe 0.149 0.658 0.658\nFe 0.658 0.658 0.149\nFe 0.658 0.149 0.658\nFe 0.851 0.342 0.342\nFe 0.342 0.851 0.342\nFe 0.000 -0.000 0.500\nFe 0.276 -0.000 0.724\nFe 0.724 0.276 -0.000\nFe 0.000 0.276 0.724\nFe 0.724 -0.000 0.276\nFe 0.276 0.724 -0.000\nFe 0.500 -0.000 -0.000\nFe 0.000 0.500 -0.000\nFe 0.000 0.724 0.276\nFe 0.342 0.342 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGa2Ni.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.18), 30.2\u00b0(0.16), 43.2\u00b0(1.0), 51.1\u00b0(0.08), 62.7\u00b0(0.15), 71.2\u00b0(0.06), 79.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40325", "output": "4.19 4.19 4.19\n60 60 60\nLi 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nNi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcMg3.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.35), 22.1\u00b0(1.0), 24.8\u00b0(0.49), 28.7\u00b0(0.2), 33.5\u00b0(0.74), 34.1\u00b0(0.18), 42.1\u00b0(0.34), 42.6\u00b0(0.25), 43.6\u00b0(0.11), 45.1\u00b0(0.11), 50.8\u00b0(0.16), 54.4\u00b0(0.1), 56.1\u00b0(0.18), 56.5\u00b0(0.11), 60.6\u00b0(0.14), 62.2\u00b0(0.13), 62.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101537", "output": "7.19 7.19 5.26\n90 90 120\nAc 0.667 0.333 0.250\nAc 0.333 0.667 0.750\nMg 0.152 0.304 0.250\nMg 0.152 0.848 0.250\nMg 0.696 0.848 0.250\nMg 0.304 0.152 0.750\nMg 0.848 0.152 0.750\nMg 0.848 0.696 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAs.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.11), 31.0\u00b0(1.0), 40.7\u00b0(0.49), 48.0\u00b0(0.38), 53.6\u00b0(0.2), 57.5\u00b0(0.1), 58.3\u00b0(0.17), 61.7\u00b0(0.06), 64.7\u00b0(0.12), 74.8\u00b0(0.07), 78.8\u00b0(0.14), 81.8\u00b0(0.14), 84.5\u00b0(0.11), 86.1\u00b0(0.06), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13985", "output": "3.79 3.79 6.02\n90 90 120\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nAs 0.333 0.667 0.750\nAs 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3B6Rh8.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.11), 31.2\u00b0(0.22), 31.8\u00b0(0.47), 35.9\u00b0(0.59), 36.7\u00b0(1.0), 41.0\u00b0(0.27), 45.2\u00b0(0.23), 48.2\u00b0(0.15), 48.9\u00b0(0.29), 55.5\u00b0(0.09), 56.8\u00b0(0.09), 59.0\u00b0(0.18), 63.1\u00b0(0.08), 64.6\u00b0(0.08), 65.0\u00b0(0.22), 66.7\u00b0(0.09), 73.9\u00b0(0.07), 76.0\u00b0(0.06), 77.1\u00b0(0.09), 78.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86156", "output": "5.61 5.74 9.05\n81 71 60\nSr 0.317 0.000 0.366\nSr 0.500 0.000 0.000\nSr 0.683 0.000 0.634\nB 0.334 0.671 0.661\nB 0.666 0.329 0.339\nB 0.835 0.329 0.000\nB 0.005 0.329 0.661\nB 0.995 0.671 0.339\nB 0.165 0.671 0.000\nRh 0.250 0.500 0.500\nRh 0.416 0.500 0.169\nRh 0.913 0.000 0.175\nRh 0.916 0.500 0.169\nRh 0.750 0.500 0.500\nRh 0.084 0.500 0.831\nRh 0.584 0.500 0.831\nRh 0.087 0.000 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAsRh.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.36), 24.3\u00b0(0.18), 25.8\u00b0(0.3), 29.1\u00b0(0.15), 36.7\u00b0(0.64), 37.3\u00b0(0.83), 38.3\u00b0(0.15), 39.3\u00b0(0.95), 39.8\u00b0(0.22), 43.7\u00b0(1.0), 45.0\u00b0(0.22), 46.4\u00b0(0.95), 47.6\u00b0(0.3), 51.2\u00b0(0.33), 52.0\u00b0(0.3), 53.4\u00b0(0.19), 68.7\u00b0(0.2), 71.5\u00b0(0.24), 73.6\u00b0(0.22), 83.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59655", "output": "3.91 6.13 7.32\n90 90 90\nV 0.250 0.468 0.183\nV 0.250 0.968 0.317\nV 0.750 0.532 0.817\nV 0.750 0.032 0.683\nAs 0.750 0.238 0.383\nAs 0.250 0.262 0.883\nAs 0.750 0.738 0.117\nAs 0.250 0.762 0.617\nRh 0.250 0.355 0.564\nRh 0.250 0.855 0.936\nRh 0.750 0.145 0.064\nRh 0.750 0.645 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZrZn.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.25), 25.0\u00b0(0.14), 29.4\u00b0(1.0), 30.7\u00b0(0.61), 35.6\u00b0(0.14), 38.9\u00b0(0.07), 44.0\u00b0(0.06), 46.8\u00b0(0.39), 51.2\u00b0(0.36), 53.8\u00b0(0.05), 60.1\u00b0(0.12), 60.9\u00b0(0.25), 71.9\u00b0(0.24), 75.4\u00b0(0.06), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64367", "output": "7.13 7.13 7.13\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nZr 0.000 0.000 0.000\nZn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CuSbO5.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.14), 17.5\u00b0(0.16), 18.0\u00b0(1.0), 18.6\u00b0(0.93), 21.1\u00b0(0.75), 24.5\u00b0(0.58), 25.4\u00b0(0.14), 30.5\u00b0(0.31), 32.5\u00b0(0.18), 35.7\u00b0(0.24), 36.4\u00b0(0.42), 37.5\u00b0(0.14), 38.5\u00b0(0.74), 39.5\u00b0(0.13), 43.7\u00b0(0.55), 44.2\u00b0(0.5), 59.7\u00b0(0.4), 60.4\u00b0(0.17), 63.7\u00b0(0.15), 64.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46814", "output": "5.18 5.49 7.79\n103 103 104\nLi 0.223 0.877 0.363\nLi 0.416 0.299 0.812\nLi 0.498 0.470 0.492\nLi 0.287 0.132 0.105\nLi 0.598 0.697 0.198\nLi 0.776 0.109 0.616\nCu 0.006 0.498 -0.000\nCu 0.709 0.892 0.905\nSb 0.885 0.295 0.297\nSb 0.109 0.704 0.700\nO 0.665 0.346 0.070\nO 0.055 0.037 0.827\nO 0.347 0.680 0.939\nO 0.146 0.345 0.553\nO 0.223 0.502 0.240\nO 0.462 0.892 0.669\nO 0.553 0.118 0.353\nO 0.789 0.479 0.756\nO 0.867 0.664 0.446\nO 0.933 0.957 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UMn4Al8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.79), 20.6\u00b0(0.68), 29.1\u00b0(0.85), 32.4\u00b0(0.34), 35.7\u00b0(0.48), 36.3\u00b0(0.06), 41.4\u00b0(1.0), 41.9\u00b0(0.74), 43.9\u00b0(0.11), 53.4\u00b0(0.1), 59.8\u00b0(0.12), 67.7\u00b0(0.12), 75.7\u00b0(0.2), 77.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59678", "output": "4.95 6.66 6.66\n82 68 68\nU 0.000 0.000 0.000\nMn 0.500 0.000 0.500\nMn 0.000 0.500 -0.000\nMn 0.500 0.500 -0.000\nMn 0.000 0.000 0.500\nAl 0.343 0.657 0.657\nAl 0.000 0.343 0.657\nAl -0.000 0.657 0.343\nAl 0.657 0.343 0.343\nAl 0.283 0.217 0.217\nAl 0.500 0.783 0.217\nAl 0.500 0.217 0.783\nAl 0.717 0.783 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Os2PtRh2.\nThe XRD pattern shows main peaks at: 8.0\u00b0(0.14), 16.0\u00b0(0.16), 24.1\u00b0(0.06), 38.6\u00b0(0.62), 40.7\u00b0(0.49), 41.2\u00b0(1.0), 45.2\u00b0(0.98), 50.4\u00b0(0.21), 68.0\u00b0(0.34), 81.0\u00b0(0.07), 82.4\u00b0(0.4), 85.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191838", "output": "2.76 2.76 11.09\n90 90 120\nOs 0.333 0.667 0.904\nOs 0.667 0.333 0.096\nPt -0.000 -0.000 0.500\nRh 0.667 0.333 0.710\nRh 0.333 0.667 0.290"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCrI3.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.31), 26.2\u00b0(0.67), 28.0\u00b0(0.47), 28.5\u00b0(1.0), 29.7\u00b0(0.84), 30.5\u00b0(0.43), 35.3\u00b0(0.14), 36.2\u00b0(0.23), 38.2\u00b0(0.18), 39.3\u00b0(0.11), 45.7\u00b0(0.3), 46.0\u00b0(0.43), 46.8\u00b0(0.19), 49.3\u00b0(0.16), 51.4\u00b0(0.18), 53.4\u00b0(0.15), 54.0\u00b0(0.1), 54.4\u00b0(0.15), 55.9\u00b0(0.26), 57.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53108", "output": "6.84 7.93 7.93\n60 84 84\nRb 0.253 0.661 0.661\nRb 0.747 0.339 0.339\nCr 0.000 0.000 0.000\nCr 0.500 -0.000 0.000\nI 0.207 0.167 0.167\nI 0.272 0.164 0.666\nI 0.272 0.666 0.164\nI 0.728 0.334 0.836\nI 0.728 0.836 0.334\nI 0.793 0.833 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoN.\nThe XRD pattern shows main peaks at: 35.7\u00b0(0.71), 51.4\u00b0(1.0), 64.1\u00b0(0.17), 75.6\u00b0(0.15), 86.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36280", "output": "2.52 2.52 2.52\n90 90 90\nCo 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Cl.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.13), 24.9\u00b0(0.18), 26.7\u00b0(0.42), 32.8\u00b0(1.0), 34.2\u00b0(0.08), 42.7\u00b0(0.23), 50.1\u00b0(0.06), 51.1\u00b0(0.48), 55.1\u00b0(0.05), 62.0\u00b0(0.08), 68.7\u00b0(0.1), 72.0\u00b0(0.22), 78.5\u00b0(0.08), 84.5\u00b0(0.12), 87.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65583", "output": "4.23 4.23 6.67\n90 90 90\nBa 0.500 0.500 0.500\nGa 0.000 0.500 0.000\nGa 0.500 0.000 0.000\nCl 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTeAuO.\nThe XRD pattern shows main peaks at: 8.5\u00b0(1.0), 17.1\u00b0(0.23), 23.7\u00b0(0.14), 25.8\u00b0(0.15), 28.0\u00b0(0.32), 31.3\u00b0(0.63), 32.6\u00b0(0.5), 34.2\u00b0(0.48), 34.7\u00b0(0.16), 36.0\u00b0(0.55), 41.1\u00b0(0.26), 43.7\u00b0(0.2), 45.8\u00b0(0.39), 47.4\u00b0(0.17), 48.4\u00b0(0.35), 52.6\u00b0(0.19), 54.8\u00b0(0.24), 57.7\u00b0(0.15), 74.4\u00b0(0.1), 76.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159910", "output": "4.03 4.03 10.35\n90 90 90\nY 0.122 0.378 0.103\nY 0.622 0.878 0.897\nTe 0.622 0.878 0.277\nTe 0.122 0.378 0.723\nAu 0.873 0.127 0.500\nAu 0.373 0.627 0.500\nO 0.622 0.378 0.000\nO 0.122 0.878 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Bi2O5.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.51), 22.4\u00b0(0.66), 25.9\u00b0(0.12), 27.4\u00b0(0.33), 28.8\u00b0(0.1), 30.2\u00b0(1.0), 34.1\u00b0(0.19), 35.8\u00b0(0.22), 38.5\u00b0(0.14), 40.7\u00b0(0.22), 41.3\u00b0(0.09), 43.8\u00b0(0.11), 45.6\u00b0(0.22), 46.9\u00b0(0.22), 47.5\u00b0(0.21), 49.7\u00b0(0.13), 50.2\u00b0(0.17), 55.2\u00b0(0.13), 62.7\u00b0(0.18), 67.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9558", "output": "4.44 6.51 10.04\n90 90 90\nCa 0.500 0.147 0.866\nCa 0.500 0.853 0.134\nCa 0.500 0.647 0.634\nCa 0.500 0.353 0.366\nBi 0.000 0.204 0.609\nBi 0.000 0.796 0.391\nBi 0.000 0.296 0.109\nBi 0.000 0.704 0.891\nO 0.500 0.284 0.621\nO 0.000 0.824 0.691\nO 0.500 0.784 0.879\nO 0.500 0.216 0.121\nO 0.000 0.500 0.500\nO 0.000 0.676 0.191\nO 0.000 0.176 0.309\nO 0.000 0.000 0.000\nO 0.000 0.324 0.809\nO 0.500 0.716 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrH6C5O4.\nThe XRD pattern shows main peaks at: 9.9\u00b0(1.0), 20.0\u00b0(0.11), 24.5\u00b0(0.11), 26.6\u00b0(0.09), 28.9\u00b0(0.14), 32.7\u00b0(0.07), 38.7\u00b0(0.06), 42.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101936", "output": "3.52 4.11 9.02\n81 83 67\nZr 0.108 0.972 0.328\nH 0.592 0.108 0.909\nH 0.937 0.309 0.914\nH 0.914 0.590 0.603\nH 0.862 0.183 0.661\nH 0.104 0.662 0.771\nH 0.436 0.883 0.777\nC 0.496 0.494 0.484\nC 0.686 0.466 0.631\nC 0.433 0.466 0.067\nC 0.429 0.619 0.773\nC 0.605 0.369 0.913\nO 0.767 0.575 0.349\nO 0.508 0.155 0.463\nO 0.234 0.780 0.093\nO 0.513 0.209 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb8Si11.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.31), 23.1\u00b0(0.06), 27.2\u00b0(0.59), 29.4\u00b0(0.21), 31.0\u00b0(0.09), 32.8\u00b0(1.0), 36.0\u00b0(0.15), 40.4\u00b0(0.08), 41.2\u00b0(0.23), 46.7\u00b0(0.15), 50.1\u00b0(0.23), 51.4\u00b0(0.11), 58.3\u00b0(0.05), 64.0\u00b0(0.11), 69.8\u00b0(0.15), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154843", "output": "12.96 12.96 12.96\n160 145 40\nYb 0.822 0.572 0.249\nYb 0.548 0.297 0.251\nYb 0.047 0.297 0.749\nYb 0.431 0.431 -0.000\nYb 0.928 0.428 0.500\nYb 0.704 0.704 -0.000\nYb 0.200 0.700 0.500\nYb 0.323 0.572 0.751\nSi 0.769 0.984 0.785\nSi 0.327 0.827 0.500\nSi 0.633 0.886 0.746\nSi 0.418 0.172 0.247\nSi 0.925 0.172 0.753\nSi 0.519 0.019 0.500\nSi 0.109 0.109 0.000\nSi 0.616 0.116 0.500\nSi 0.830 0.830 0.000\nSi 0.140 0.886 0.254\nSi 0.199 0.984 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNi3.\nThe XRD pattern shows main peaks at: 44.0\u00b0(1.0), 51.3\u00b0(0.47), 75.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126356", "output": "3.56 3.56 3.56\n90 90 90\nZn 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSiNi.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.13), 27.9\u00b0(0.12), 35.5\u00b0(0.32), 36.0\u00b0(1.0), 39.9\u00b0(0.09), 41.1\u00b0(0.15), 43.6\u00b0(0.37), 57.7\u00b0(0.15), 59.3\u00b0(0.1), 60.4\u00b0(0.05), 61.3\u00b0(0.09), 66.5\u00b0(0.06), 70.2\u00b0(0.16), 74.8\u00b0(0.08), 77.4\u00b0(0.07), 79.8\u00b0(0.05), 82.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-95336", "output": "4.17 6.91 7.18\n90 90 90\nY 0.250 0.491 0.797\nY 0.750 0.509 0.203\nY 0.250 0.991 0.703\nY 0.750 0.009 0.297\nSi 0.250 0.806 0.088\nSi 0.750 0.194 0.912\nSi 0.250 0.306 0.412\nSi 0.750 0.694 0.588\nNi 0.750 0.810 0.918\nNi 0.250 0.190 0.082\nNi 0.750 0.310 0.582\nNi 0.250 0.690 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNbMo2.\nThe XRD pattern shows main peaks at: 39.9\u00b0(1.0), 57.7\u00b0(0.14), 72.4\u00b0(0.31), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192449", "output": "3.20 4.52 4.52\n90 90 90\nMo 0.000 0.000 0.500\nMo 0.000 0.500 0.000\nNb 0.500 0.500 0.500\nTi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAsRh2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.19), 40.6\u00b0(1.0), 48.0\u00b0(0.09), 58.7\u00b0(0.17), 73.8\u00b0(0.35), 87.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75572", "output": "4.45 4.45 4.45\n60 60 60\nMg 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaFeF6.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.14), 30.3\u00b0(1.0), 37.3\u00b0(0.32), 43.3\u00b0(0.46), 53.8\u00b0(0.37), 63.0\u00b0(0.28), 79.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24951", "output": "5.90 5.90 5.90\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nF 0.226 0.774 0.774\nF 0.226 0.774 0.226\nF 0.774 0.226 0.774\nF 0.226 0.226 0.774\nF 0.774 0.226 0.226\nF 0.774 0.774 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNbO2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.48), 29.9\u00b0(0.1), 35.3\u00b0(1.0), 37.2\u00b0(0.25), 42.8\u00b0(0.8), 46.9\u00b0(0.15), 48.5\u00b0(0.48), 57.2\u00b0(0.11), 58.0\u00b0(0.27), 62.1\u00b0(0.22), 65.4\u00b0(0.06), 73.5\u00b0(0.22), 74.0\u00b0(0.18), 74.7\u00b0(0.12), 82.5\u00b0(0.19), 87.1\u00b0(0.1), 89.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178985", "output": "2.99 2.99 4.83\n90 90 90\nMn 0.500 0.500 0.614\nNb 0.000 0.000 0.978\nO 0.000 0.000 0.403\nO 0.500 0.500 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCo2Si2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.47), 31.6\u00b0(0.05), 34.6\u00b0(0.64), 35.2\u00b0(0.19), 36.3\u00b0(1.0), 45.4\u00b0(0.41), 50.2\u00b0(0.15), 51.9\u00b0(0.06), 58.3\u00b0(0.28), 58.7\u00b0(0.16), 63.9\u00b0(0.24), 66.1\u00b0(0.14), 77.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86514", "output": "4.00 4.00 5.83\n110 110 90\nLa 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nSi 0.639 0.639 0.278\nSi 0.361 0.361 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSnPd.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.5), 32.3\u00b0(1.0), 35.6\u00b0(0.08), 37.4\u00b0(0.3), 38.0\u00b0(0.42), 38.6\u00b0(0.64), 45.7\u00b0(0.06), 46.6\u00b0(0.07), 50.8\u00b0(0.22), 51.5\u00b0(0.06), 53.4\u00b0(0.06), 54.3\u00b0(0.21), 58.7\u00b0(0.08), 62.2\u00b0(0.25), 65.0\u00b0(0.14), 65.7\u00b0(0.05), 69.2\u00b0(0.17), 72.1\u00b0(0.09), 87.6\u00b0(0.1), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59786", "output": "4.74 7.57 8.04\n90 90 90\nPr 0.250 0.488 0.702\nPr 0.750 0.512 0.298\nPr 0.250 0.988 0.798\nPr 0.750 0.012 0.202\nSn 0.250 0.811 0.412\nSn 0.750 0.689 0.912\nSn 0.250 0.311 0.088\nSn 0.750 0.189 0.588\nPd 0.750 0.300 0.916\nPd 0.250 0.200 0.416\nPd 0.750 0.800 0.584\nPd 0.250 0.700 0.084"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrCl2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.44), 22.8\u00b0(0.35), 27.2\u00b0(1.0), 32.0\u00b0(0.93), 36.2\u00b0(0.33), 37.5\u00b0(0.31), 39.0\u00b0(0.06), 40.3\u00b0(0.09), 44.5\u00b0(0.17), 46.0\u00b0(0.19), 46.8\u00b0(0.11), 48.0\u00b0(0.05), 51.3\u00b0(0.15), 53.6\u00b0(0.14), 55.1\u00b0(0.11), 56.1\u00b0(0.21), 59.8\u00b0(0.08), 62.9\u00b0(0.05), 67.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138293", "output": "6.95 3.94 5.44\n47 108 131\nBr 0.879 0.877 0.074\nCl 0.582 0.617 0.762\nCl 0.175 0.138 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErBiPd.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.14), 26.7\u00b0(0.38), 38.1\u00b0(1.0), 47.2\u00b0(0.1), 55.0\u00b0(0.18), 62.2\u00b0(0.15), 68.9\u00b0(0.37), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104654", "output": "4.72 4.72 4.72\n60 60 60\nEr 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlZn2In2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.09), 29.7\u00b0(0.42), 31.6\u00b0(1.0), 39.7\u00b0(0.39), 42.6\u00b0(0.23), 50.4\u00b0(0.25), 54.0\u00b0(0.1), 57.4\u00b0(0.16), 59.6\u00b0(0.17), 65.9\u00b0(0.08), 67.0\u00b0(0.2), 76.0\u00b0(0.08), 82.7\u00b0(0.06), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155761", "output": "6.81 6.81 6.81\n141 141 56\nTl 0.000 0.000 0.000\nZn 0.397 0.397 -0.000\nZn 0.603 0.603 -0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPtRh2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.36), 24.4\u00b0(0.11), 26.6\u00b0(0.07), 36.4\u00b0(1.0), 38.0\u00b0(0.68), 40.0\u00b0(0.09), 45.7\u00b0(0.1), 46.2\u00b0(0.19), 54.8\u00b0(0.23), 57.6\u00b0(0.17), 64.6\u00b0(0.08), 67.6\u00b0(0.35), 74.4\u00b0(0.09), 81.2\u00b0(0.07), 83.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65434", "output": "3.35 3.35 7.28\n90 90 90\nBa 0.500 0.500 0.000\nPt 0.500 0.500 0.500\nRh 0.000 0.000 0.681\nRh 0.000 0.000 0.319"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2InSbF6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.09), 26.5\u00b0(1.0), 37.8\u00b0(0.38), 46.8\u00b0(0.39), 54.5\u00b0(0.22), 61.6\u00b0(0.18), 68.3\u00b0(0.08), 74.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100121", "output": "6.73 6.73 6.73\n59 59 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nIn 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nF 0.769 0.231 0.231\nF 0.231 0.231 0.769\nF 0.231 0.769 0.769\nF 0.231 0.769 0.231\nF 0.769 0.231 0.769\nF 0.769 0.769 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCr3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.09), 33.4\u00b0(0.08), 41.2\u00b0(1.0), 48.0\u00b0(0.51), 70.2\u00b0(0.29), 84.8\u00b0(0.34), 89.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79541", "output": "3.79 3.79 3.79\n90 90 90\nNb 0.000 0.000 0.000\nCr 0.000 0.500 0.500\nCr 0.500 0.500 0.000\nCr 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2CrOs.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.09), 31.9\u00b0(0.12), 40.6\u00b0(1.0), 58.4\u00b0(0.07), 59.0\u00b0(0.15), 73.7\u00b0(0.15), 74.1\u00b0(0.3), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194412", "output": "3.13 3.13 6.32\n90 90 90\nCr 0.500 0.500 0.250\nOs 0.500 0.500 0.750\nTa 0.000 0.000 0.012\nTa 0.000 -0.000 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInGe2O6.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.28), 19.0\u00b0(0.23), 19.4\u00b0(0.17), 23.0\u00b0(0.16), 28.5\u00b0(1.0), 33.2\u00b0(0.41), 34.0\u00b0(0.58), 38.0\u00b0(0.12), 39.3\u00b0(0.09), 42.1\u00b0(0.13), 44.8\u00b0(0.08), 45.2\u00b0(0.09), 52.4\u00b0(0.13), 53.0\u00b0(0.21), 53.7\u00b0(0.18), 57.5\u00b0(0.1), 58.0\u00b0(0.1), 62.1\u00b0(0.17), 63.3\u00b0(0.1), 66.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166144", "output": "5.62 6.91 6.91\n83 77 77\nNa 0.750 0.692 0.308\nNa 0.250 0.308 0.692\nIn 0.750 0.102 0.898\nIn 0.250 0.898 0.102\nGe 0.743 0.618 0.801\nGe 0.757 0.199 0.382\nGe 0.257 0.382 0.199\nGe 0.243 0.801 0.618\nO 0.847 0.381 0.904\nO 0.653 0.096 0.619\nO 0.153 0.619 0.096\nO 0.347 0.904 0.381\nO 0.643 0.804 0.973\nO 0.857 0.027 0.196\nO 0.357 0.196 0.027\nO 0.143 0.973 0.804\nO 0.500 0.610 0.670\nO 1.000 0.330 0.390\nO 0.500 0.390 0.330\nO 0.000 0.670 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGa2Tc.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.52), 32.2\u00b0(0.28), 39.9\u00b0(0.55), 42.9\u00b0(1.0), 57.1\u00b0(0.08), 57.6\u00b0(0.2), 60.2\u00b0(0.05), 66.7\u00b0(0.06), 67.6\u00b0(0.06), 74.5\u00b0(0.32), 80.6\u00b0(0.14), 85.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190011", "output": "3.20 3.20 5.61\n90 90 90\nTc 0.500 0.500 -0.000\nGa 0.000 0.000 0.757\nGa -0.000 -0.000 0.243\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRu4O8.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.45), 18.0\u00b0(0.38), 25.5\u00b0(0.08), 28.6\u00b0(0.82), 34.8\u00b0(1.0), 36.4\u00b0(0.2), 38.7\u00b0(0.16), 39.5\u00b0(0.13), 40.8\u00b0(0.1), 47.6\u00b0(0.43), 55.8\u00b0(0.19), 58.1\u00b0(0.5), 66.1\u00b0(0.13), 67.5\u00b0(0.29), 72.9\u00b0(0.08), 85.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21073", "output": "3.17 7.17 7.17\n87 77 77\nK 0.500 0.000 -0.000\nRu 0.168 0.480 0.184\nRu 0.832 0.520 0.816\nRu 0.352 0.816 0.480\nRu 0.648 0.184 0.520\nO 0.453 0.390 0.704\nO 0.157 0.296 0.390\nO 0.843 0.704 0.610\nO 0.547 0.610 0.296\nO 0.851 0.950 0.347\nO 0.149 0.050 0.653\nO 0.801 0.347 0.050\nO 0.199 0.653 0.950"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNiAs.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.1), 36.8\u00b0(1.0), 41.7\u00b0(0.73), 50.8\u00b0(0.09), 56.8\u00b0(0.26), 73.0\u00b0(0.23), 73.3\u00b0(0.27), 76.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179031", "output": "4.33 4.33 3.22\n90 90 120\nZr 0.667 0.333 0.500\nNi 0.333 0.667 0.500\nAs 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CoSb4.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.09), 27.0\u00b0(0.3), 28.4\u00b0(0.07), 29.9\u00b0(0.43), 33.8\u00b0(1.0), 40.7\u00b0(0.39), 46.8\u00b0(0.08), 49.5\u00b0(0.18), 50.5\u00b0(0.1), 53.9\u00b0(0.24), 58.8\u00b0(0.13), 66.8\u00b0(0.08), 67.4\u00b0(0.09), 69.6\u00b0(0.2), 83.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101710", "output": "4.44 4.44 9.89\n90 90 90\nLa 0.500 0.000 0.764\nLa 0.000 0.500 0.236\nCo 0.500 0.500 0.000\nSb 0.500 0.000 0.117\nSb 0.000 0.500 0.883\nSb 0.500 0.500 0.500\nSb 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbScF4.\nThe XRD pattern shows main peaks at: 26.0\u00b0(1.0), 26.9\u00b0(0.32), 31.5\u00b0(0.41), 34.4\u00b0(0.31), 35.1\u00b0(0.17), 41.9\u00b0(0.08), 45.2\u00b0(0.33), 47.0\u00b0(0.38), 52.8\u00b0(0.29), 53.4\u00b0(0.18), 55.5\u00b0(0.06), 58.5\u00b0(0.08), 65.3\u00b0(0.06), 65.8\u00b0(0.1), 67.2\u00b0(0.24), 72.4\u00b0(0.07), 74.3\u00b0(0.1), 84.7\u00b0(0.06), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138944", "output": "4.02 4.02 6.62\n90 90 90\nRb 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nF 0.500 0.500 0.801\nF 0.500 0.500 0.199\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6SiB.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.06), 26.2\u00b0(0.09), 33.9\u00b0(0.2), 36.9\u00b0(1.0), 39.2\u00b0(0.33), 40.9\u00b0(0.15), 43.5\u00b0(0.1), 44.1\u00b0(0.21), 48.4\u00b0(0.05), 56.8\u00b0(0.09), 61.7\u00b0(0.08), 62.3\u00b0(0.08), 63.7\u00b0(0.06), 67.6\u00b0(0.06), 68.7\u00b0(0.07), 76.4\u00b0(0.11), 79.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93099", "output": "6.07 8.32 4.10\n90 90 133\nMg 0.776 0.390 0.250\nMg 0.776 0.887 0.250\nMg 0.265 0.057 0.750\nMg 0.265 0.708 0.750\nMg 0.887 0.194 0.750\nMg 0.683 0.592 0.750\nSi 0.272 0.386 0.250\nB 0.075 0.788 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuBi2S4.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.62), 12.9\u00b0(0.09), 14.3\u00b0(0.86), 22.7\u00b0(0.76), 26.1\u00b0(0.62), 28.9\u00b0(0.09), 29.7\u00b0(0.55), 30.2\u00b0(0.31), 32.1\u00b0(1.0), 34.0\u00b0(0.6), 35.1\u00b0(0.27), 39.2\u00b0(0.39), 41.7\u00b0(0.14), 43.5\u00b0(0.15), 44.2\u00b0(0.57), 44.9\u00b0(0.3), 50.9\u00b0(0.19), 52.6\u00b0(0.14), 53.5\u00b0(0.22), 57.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97432", "output": "4.04 7.15 14.29\n90 90 106\nK 0.111 0.223 0.996\nK 0.889 0.777 0.496\nCu 0.148 0.297 0.521\nCu 0.852 0.703 0.021\nBi 0.353 0.705 0.201\nBi 0.647 0.295 0.701\nBi 0.378 0.755 0.820\nBi 0.622 0.245 0.320\nS 0.984 0.969 0.273\nS 0.016 0.031 0.773\nS 0.568 0.136 0.506\nS 0.727 0.454 0.139\nS 0.256 0.513 0.370\nS 0.432 0.864 0.006\nS 0.744 0.487 0.870\nS 0.273 0.546 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4W3Se2.\nThe XRD pattern shows main peaks at: 2.9\u00b0(1.0), 5.8\u00b0(0.08), 11.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28573", "output": "3.48 3.48 30.38\n90 89 120\nTe 0.333 0.667 0.404\nTe 0.667 0.333 0.520\nTe 0.667 0.333 0.642\nTe 0.333 0.667 0.282\nW 0.333 0.667 0.118\nW 0.333 0.667 0.581\nW 0.667 0.333 0.343\nSe 0.667 0.333 0.064\nSe 0.667 0.333 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaY2F8.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.1), 24.3\u00b0(0.83), 25.8\u00b0(0.86), 27.1\u00b0(0.81), 27.9\u00b0(0.48), 28.5\u00b0(1.0), 35.1\u00b0(0.21), 40.3\u00b0(0.74), 42.3\u00b0(0.44), 42.9\u00b0(0.33), 46.5\u00b0(0.21), 47.2\u00b0(0.53), 49.1\u00b0(0.38), 50.3\u00b0(0.24), 51.2\u00b0(0.14), 52.0\u00b0(0.15), 53.1\u00b0(0.13), 54.3\u00b0(0.3), 54.8\u00b0(0.09), 60.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167299", "output": "6.33 6.33 4.28\n84 95 67\nBa 0.003 0.997 1.000\nY 0.327 0.321 0.500\nY 0.679 0.673 0.500\nF 0.051 0.670 0.564\nF 0.330 0.949 0.564\nF 0.395 0.605 0.220\nF 0.744 0.738 -0.000\nF 0.262 0.256 -0.000\nF 0.611 0.389 0.780\nF 0.676 0.045 0.436\nF 0.955 0.324 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfIn2Cl6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.61), 25.3\u00b0(1.0), 29.8\u00b0(0.36), 31.1\u00b0(0.25), 36.1\u00b0(0.69), 44.6\u00b0(0.46), 52.0\u00b0(0.46), 58.7\u00b0(0.21), 64.9\u00b0(0.14), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156230", "output": "7.03 7.03 7.03\n120 120 60\nHf 0.000 0.000 0.000\nIn 0.750 0.750 0.250\nIn 0.250 0.250 0.750\nCl 0.754 0.246 0.246\nCl 0.246 0.754 0.246\nCl 0.246 0.246 0.246\nCl 0.754 0.246 0.754\nCl 0.246 0.754 0.754\nCl 0.754 0.754 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeTc.\nThe XRD pattern shows main peaks at: 12.0\u00b0(1.0), 24.2\u00b0(0.44), 34.6\u00b0(0.86), 36.7\u00b0(0.58), 42.7\u00b0(0.4), 49.8\u00b0(0.3), 51.3\u00b0(0.6), 56.1\u00b0(0.18), 63.4\u00b0(0.3), 73.0\u00b0(0.09), 74.2\u00b0(0.13), 78.2\u00b0(0.06), 83.4\u00b0(0.14), 84.6\u00b0(0.22), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134150", "output": "2.59 2.59 7.35\n90 90 90\nTa 0.000 0.000 0.671\nBe 0.000 0.000 0.337\nTc 0.000 0.000 0.031"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2OF2.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.12), 21.6\u00b0(0.19), 30.8\u00b0(0.62), 31.3\u00b0(1.0), 33.1\u00b0(0.54), 36.0\u00b0(0.18), 36.8\u00b0(0.11), 37.3\u00b0(0.19), 39.0\u00b0(0.21), 44.0\u00b0(0.33), 48.3\u00b0(0.29), 49.6\u00b0(0.22), 52.3\u00b0(0.16), 54.0\u00b0(0.13), 54.8\u00b0(0.1), 56.0\u00b0(0.27), 57.4\u00b0(0.17), 58.3\u00b0(0.14), 60.6\u00b0(0.17), 68.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100066", "output": "5.44 5.74 5.44\n95 115 117\nMn 0.218 0.909 0.565\nMn 0.702 0.063 0.338\nMn 0.343 0.409 0.191\nMn 0.725 0.563 0.861\nO 0.519 0.244 0.482\nO 0.762 0.744 0.225\nF 0.200 0.796 0.924\nF 0.872 0.296 0.096\nF 0.170 0.238 0.749\nF 0.489 0.738 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Mn.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.3), 30.1\u00b0(0.93), 34.2\u00b0(1.0), 36.9\u00b0(0.06), 40.1\u00b0(0.07), 47.4\u00b0(0.33), 50.7\u00b0(0.31), 55.6\u00b0(0.13), 58.7\u00b0(0.23), 60.1\u00b0(0.12), 62.6\u00b0(0.19), 71.9\u00b0(0.09), 82.5\u00b0(0.11), 84.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122871", "output": "3.60 3.60 9.75\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.190\nSm 0.667 0.333 0.810\nMn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnO.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.61), 25.3\u00b0(1.0), 35.6\u00b0(0.51), 43.2\u00b0(0.72), 50.8\u00b0(0.77), 52.0\u00b0(0.13), 57.2\u00b0(0.13), 58.3\u00b0(0.12), 69.9\u00b0(0.28), 79.2\u00b0(0.09), 84.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137084", "output": "4.19 4.19 3.52\n90 90 120\nNa 0.000 0.000 0.000\nZn 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3PbC.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 34.3\u00b0(0.55), 49.3\u00b0(0.39), 58.5\u00b0(0.4), 61.4\u00b0(0.13), 72.3\u00b0(0.06), 80.0\u00b0(0.18), 82.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88921", "output": "5.23 5.23 5.23\n90 90 90\nLa 0.500 0.000 0.500\nLa 0.000 0.500 0.500\nLa 0.500 0.500 0.000\nPb 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiY2ZnO.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.1), 22.9\u00b0(0.21), 26.3\u00b0(0.15), 29.6\u00b0(0.21), 35.1\u00b0(1.0), 37.6\u00b0(0.58), 44.4\u00b0(0.13), 46.7\u00b0(0.16), 48.5\u00b0(0.09), 54.2\u00b0(0.2), 59.6\u00b0(0.05), 61.4\u00b0(0.26), 66.3\u00b0(0.3), 74.3\u00b0(0.14), 79.1\u00b0(0.1), 80.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191252", "output": "4.79 4.79 3.89\n90 90 90\nY 0.000 0.500 0.000\nY 0.500 0.000 -0.000\nZn 0.500 0.500 0.500\nO 0.000 0.000 -0.000\nLi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2CuAs.\nThe XRD pattern shows main peaks at: 40.2\u00b0(1.0), 58.2\u00b0(0.15), 73.1\u00b0(0.29), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75827", "output": "4.49 4.49 4.49\n60 60 60\nZn 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nCu 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCl.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.62), 20.8\u00b0(1.0), 28.5\u00b0(0.95), 29.0\u00b0(0.56), 35.5\u00b0(0.98), 40.8\u00b0(0.32), 42.3\u00b0(0.14), 46.2\u00b0(0.46), 47.2\u00b0(0.16), 50.8\u00b0(0.26), 51.8\u00b0(0.32), 59.0\u00b0(0.11), 60.2\u00b0(0.2), 63.3\u00b0(0.17), 64.1\u00b0(0.13), 66.8\u00b0(0.16), 70.8\u00b0(0.26), 72.9\u00b0(0.12), 75.2\u00b0(0.11), 82.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114563", "output": "4.43 4.43 4.28\n90 90 90\nBa 0.000 0.000 0.000\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHfGa2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.21), 24.0\u00b0(0.19), 24.4\u00b0(0.19), 34.5\u00b0(1.0), 34.8\u00b0(0.66), 37.0\u00b0(0.06), 42.8\u00b0(0.16), 44.3\u00b0(0.12), 50.1\u00b0(0.24), 55.7\u00b0(0.19), 56.3\u00b0(0.08), 61.7\u00b0(0.1), 62.3\u00b0(0.39), 69.1\u00b0(0.06), 72.9\u00b0(0.05), 73.6\u00b0(0.07), 78.2\u00b0(0.13), 84.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65466", "output": "3.64 3.64 7.41\n90 90 90\nBa 0.500 0.500 0.500\nHf 0.500 0.500 0.000\nGa 0.000 0.000 0.820\nGa 0.000 0.000 0.180"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2TiFeO6.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 40.3\u00b0(0.27), 46.6\u00b0(0.43), 47.4\u00b0(0.2), 58.1\u00b0(0.38), 58.6\u00b0(0.17), 68.0\u00b0(0.11), 68.7\u00b0(0.23), 77.5\u00b0(0.13), 87.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168934", "output": "3.90 3.90 7.67\n90 90 90\nSr 0.500 0.500 0.258\nSr 0.500 0.500 0.742\nTi 0.000 0.000 -0.000\nFe 0.000 0.000 0.500\nO -0.000 -0.000 0.256\nO 0.000 0.000 0.744\nO 0.000 0.500 -0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 -0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.59), 31.8\u00b0(0.96), 37.4\u00b0(1.0), 45.5\u00b0(0.07), 56.6\u00b0(0.39), 60.4\u00b0(0.12), 66.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20575", "output": "5.63 5.63 5.63\n60 60 60\nCe 0.875 0.875 0.875\nCe 0.125 0.125 0.125\nAl 0.500 0.500 0.500\nAl 0.500 0.500 0.000\nAl -0.000 0.500 0.500\nAl 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlO2.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.19), 33.8\u00b0(0.08), 37.7\u00b0(0.09), 42.7\u00b0(1.0), 54.6\u00b0(0.05), 59.4\u00b0(0.26), 64.6\u00b0(0.27), 70.1\u00b0(0.06), 74.9\u00b0(0.06), 80.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118640", "output": "5.56 5.56 5.56\n30 30 30\nNa 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.770 0.770 0.770\nO 0.230 0.230 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTlSe2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.09), 25.1\u00b0(0.19), 28.5\u00b0(1.0), 39.5\u00b0(0.38), 42.0\u00b0(0.33), 46.3\u00b0(0.06), 47.3\u00b0(0.06), 51.5\u00b0(0.19), 59.0\u00b0(0.12), 65.0\u00b0(0.14), 68.5\u00b0(0.16), 75.0\u00b0(0.12), 76.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79800", "output": "8.08 8.08 8.08\n30 30 30\nNd 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.738 0.738 0.738\nSe 0.262 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TlZn.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.45), 27.2\u00b0(1.0), 38.9\u00b0(0.91), 45.9\u00b0(0.23), 48.1\u00b0(0.29), 56.2\u00b0(0.14), 61.7\u00b0(0.11), 63.5\u00b0(0.38), 70.4\u00b0(0.32), 75.4\u00b0(0.08), 83.5\u00b0(0.09), 88.2\u00b0(0.09), 89.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161428", "output": "4.63 4.63 4.63\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nTl 0.250 0.250 0.250\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTaNO2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.18), 22.2\u00b0(0.17), 30.9\u00b0(0.89), 31.2\u00b0(1.0), 43.9\u00b0(0.23), 44.5\u00b0(0.23), 45.3\u00b0(0.23), 50.8\u00b0(0.06), 54.9\u00b0(0.3), 55.3\u00b0(0.32), 55.8\u00b0(0.32), 64.3\u00b0(0.07), 64.9\u00b0(0.13), 65.4\u00b0(0.14), 73.5\u00b0(0.08), 74.8\u00b0(0.12), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164731", "output": "4.00 9.20 5.79\n109 90 90\nSr 0.500 0.323 0.170\nSr 0.500 -0.003 0.518\nSr 0.500 0.668 0.839\nTa -0.000 0.342 0.678\nTa 0.000 0.990 0.013\nTa -0.000 0.655 0.333\nN 0.000 0.505 0.511\nN 0.000 0.496 0.004\nN 0.000 0.839 0.169\nO 0.500 0.318 0.647\nO 0.500 0.011 0.987\nO 0.500 0.680 0.350\nO -0.000 0.160 0.803\nO -0.000 0.176 0.310\nO 0.000 0.841 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNi5.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.44), 31.4\u00b0(0.1), 38.1\u00b0(0.16), 44.2\u00b0(0.25), 44.6\u00b0(1.0), 45.7\u00b0(0.36), 50.1\u00b0(0.54), 51.2\u00b0(0.08), 61.0\u00b0(0.07), 65.5\u00b0(0.15), 73.4\u00b0(0.18), 81.4\u00b0(0.18), 83.8\u00b0(0.14), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56570", "output": "4.73 4.73 3.97\n90 90 119\nSc 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.333 0.667 0.000\nNi 0.500 0.000 0.500\nNi 0.667 0.333 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.12), 27.8\u00b0(0.19), 33.4\u00b0(0.36), 37.6\u00b0(0.1), 39.4\u00b0(0.42), 43.3\u00b0(1.0), 44.2\u00b0(0.5), 47.3\u00b0(0.06), 50.5\u00b0(0.22), 56.0\u00b0(0.18), 57.5\u00b0(0.11), 59.4\u00b0(0.08), 60.9\u00b0(0.37), 64.8\u00b0(0.1), 66.2\u00b0(0.13), 67.9\u00b0(0.13), 70.2\u00b0(0.1), 77.9\u00b0(0.06), 84.7\u00b0(0.12), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107087", "output": "3.23 8.25 2.76\n90 90 96\nV 0.926 0.480 0.000\nV 0.574 0.770 0.500\nV 0.926 0.980 -0.000\nV 0.574 0.270 0.500\nO 0.037 0.741 -0.000\nO 0.462 0.009 0.500\nO 0.037 0.241 0.000\nO 0.463 0.509 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CrRe.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 31.9\u00b0(0.22), 45.7\u00b0(0.66), 54.1\u00b0(0.45), 56.8\u00b0(0.06), 66.6\u00b0(0.1), 73.5\u00b0(0.17), 75.7\u00b0(0.1), 84.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69530", "output": "3.97 3.97 3.97\n119 119 90\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCr 0.500 0.500 0.000\nRe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCr2O5.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 24.3\u00b0(0.34), 28.0\u00b0(0.39), 30.0\u00b0(0.45), 31.2\u00b0(0.24), 33.0\u00b0(0.57), 33.9\u00b0(0.24), 35.9\u00b0(0.38), 36.6\u00b0(0.12), 37.9\u00b0(0.14), 46.0\u00b0(0.11), 47.8\u00b0(0.08), 48.2\u00b0(0.08), 49.9\u00b0(0.29), 55.5\u00b0(0.23), 57.6\u00b0(0.22), 63.7\u00b0(0.09), 64.4\u00b0(0.08), 65.4\u00b0(0.16), 74.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30553", "output": "3.31 4.74 11.48\n90 90 90\nMg 0.750 0.860 0.250\nMg 0.250 0.140 0.750\nCr 0.250 0.406 0.101\nCr 0.750 0.594 0.899\nCr 0.750 0.594 0.601\nCr 0.250 0.406 0.399\nO 0.750 0.425 0.750\nO 0.250 0.575 0.250\nO 0.750 0.569 0.071\nO 0.250 0.431 0.929\nO 0.750 0.569 0.429\nO 0.250 0.431 0.571\nO 0.250 0.066 0.361\nO 0.750 0.934 0.639\nO 0.750 0.934 0.861\nO 0.250 0.066 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNO.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.12), 24.5\u00b0(0.1), 25.0\u00b0(0.17), 28.7\u00b0(1.0), 32.2\u00b0(0.74), 34.6\u00b0(0.29), 35.2\u00b0(0.14), 36.2\u00b0(0.17), 39.4\u00b0(0.11), 41.5\u00b0(0.21), 45.7\u00b0(0.1), 50.1\u00b0(0.2), 51.4\u00b0(0.29), 55.3\u00b0(0.15), 56.2\u00b0(0.14), 57.3\u00b0(0.11), 61.2\u00b0(0.16), 62.4\u00b0(0.11), 64.5\u00b0(0.09), 67.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10143", "output": "5.04 5.10 5.27\n90 99 90\nNb 0.707 0.548 0.280\nNb 0.293 0.048 0.220\nNb 0.293 0.452 0.720\nNb 0.707 0.952 0.780\nN 0.558 0.255 0.024\nN 0.442 0.755 0.476\nN 0.442 0.745 0.976\nN 0.558 0.245 0.524\nO 0.938 0.676 0.652\nO 0.062 0.176 0.848\nO 0.062 0.324 0.348\nO 0.938 0.824 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBiClO2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.19), 17.0\u00b0(0.24), 21.2\u00b0(0.1), 23.2\u00b0(0.29), 31.0\u00b0(1.0), 31.6\u00b0(0.2), 32.9\u00b0(0.08), 36.1\u00b0(0.07), 42.8\u00b0(0.06), 43.7\u00b0(0.06), 44.9\u00b0(0.23), 45.9\u00b0(0.07), 55.2\u00b0(0.2), 55.9\u00b0(0.18), 64.5\u00b0(0.08), 74.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26348", "output": "5.66 5.75 6.84\n114 89 90\nSr 0.250 0.610 0.220\nSr 0.750 0.390 0.780\nBi 0.750 0.084 0.168\nBi 0.250 0.916 0.832\nCl 0.750 0.745 0.490\nCl 0.250 0.255 0.510\nO 0.500 0.236 0.000\nO -0.000 0.236 0.000\nO 0.000 0.764 -0.000\nO 0.500 0.764 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlCl3.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.41), 22.7\u00b0(1.0), 32.3\u00b0(0.48), 39.9\u00b0(0.47), 46.4\u00b0(0.36), 57.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102420", "output": "7.83 7.83 7.83\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nCl 0.763 0.237 0.237\nCl 0.237 0.237 0.763\nCl 0.237 0.763 0.763\nCl 0.237 0.763 0.237\nCl 0.763 0.237 0.763\nCl 0.763 0.763 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlZnPt.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 29.3\u00b0(0.13), 41.9\u00b0(0.95), 49.6\u00b0(0.49), 60.8\u00b0(0.14), 76.5\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193502", "output": "4.31 4.31 4.31\n60 60 60\nZn 0.500 0.500 0.500\nAl 0.000 0.000 -0.000\nPt 0.250 0.250 0.250\nLi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeHg.\nThe XRD pattern shows main peaks at: 10.6\u00b0(1.0), 21.3\u00b0(0.19), 26.2\u00b0(0.27), 28.4\u00b0(0.41), 32.1\u00b0(0.13), 34.0\u00b0(0.39), 37.4\u00b0(0.19), 39.0\u00b0(0.19), 41.9\u00b0(0.18), 43.4\u00b0(0.14), 50.1\u00b0(0.14), 51.3\u00b0(0.07), 54.0\u00b0(0.07), 55.2\u00b0(0.07), 58.6\u00b0(0.1), 62.1\u00b0(0.11), 64.2\u00b0(0.07), 65.4\u00b0(0.11), 70.6\u00b0(0.08), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71266", "output": "3.40 3.40 8.36\n90 90 90\nNa 0.000 0.000 0.945\nNa 0.500 0.500 0.301\nBe 0.000 0.000 0.589\nHg 0.500 0.500 0.664"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBi.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.06), 27.3\u00b0(0.22), 30.5\u00b0(0.65), 31.6\u00b0(1.0), 34.4\u00b0(0.11), 39.0\u00b0(0.35), 42.2\u00b0(0.17), 44.3\u00b0(0.24), 50.9\u00b0(0.07), 58.7\u00b0(0.09), 60.4\u00b0(0.35), 63.7\u00b0(0.09), 65.4\u00b0(0.17), 87.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85228", "output": "6.58 6.58 6.52\n90 90 120\nSn 0.332 0.332 0.830\nSn 0.668 0.668 0.170\nSn 0.832 0.832 0.670\nSn 0.168 0.168 0.330\nBi 0.206 0.794 0.000\nBi 0.706 0.294 0.500\nBi 0.294 0.706 0.500\nBi 0.794 0.206 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThRh3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.14), 30.6\u00b0(0.12), 37.7\u00b0(1.0), 43.8\u00b0(0.49), 49.3\u00b0(0.07), 63.7\u00b0(0.31), 76.4\u00b0(0.38), 80.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126606", "output": "4.13 4.13 4.13\n90 90 90\nTh 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn2Br.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.29), 16.1\u00b0(0.68), 21.9\u00b0(0.16), 26.8\u00b0(0.86), 29.7\u00b0(0.17), 31.5\u00b0(0.29), 32.6\u00b0(0.56), 34.0\u00b0(1.0), 40.5\u00b0(0.15), 42.7\u00b0(0.53), 43.8\u00b0(0.94), 44.7\u00b0(0.12), 52.9\u00b0(0.15), 55.3\u00b0(0.13), 59.1\u00b0(0.2), 66.0\u00b0(0.29), 66.5\u00b0(0.28), 68.5\u00b0(0.14), 78.0\u00b0(0.18), 85.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136177", "output": "5.49 3.32 6.01\n90 90 90\nSn -0.033 0.000 0.756\nSn -0.033 0.000 0.244\nBr 0.466 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se2S4.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.13), 11.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29045", "output": "3.31 3.31 38.32\n90 90 120\nTe 0.667 0.333 0.043\nTe 0.667 0.333 0.143\nMo 0.333 0.667 0.093\nW 0.333 0.667 0.470\nW 0.667 0.333 0.283\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.327\nSe 0.333 0.667 0.239\nS 0.333 0.667 0.698\nS 0.667 0.333 0.430\nS 0.667 0.333 0.510\nS 0.333 0.667 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2VF.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.18), 34.2\u00b0(0.16), 35.8\u00b0(0.07), 40.2\u00b0(1.0), 45.9\u00b0(0.32), 48.3\u00b0(0.11), 59.5\u00b0(0.06), 67.0\u00b0(0.1), 68.9\u00b0(0.15), 71.1\u00b0(0.05), 81.1\u00b0(0.2), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179966", "output": "2.79 2.79 7.53\n90 90 90\nMg 0.000 -0.000 0.774\nMg 0.000 0.000 0.226\nV 0.500 0.500 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Se3.\nThe XRD pattern shows main peaks at: 9.1\u00b0(0.13), 18.2\u00b0(0.19), 24.7\u00b0(0.18), 27.4\u00b0(0.07), 29.0\u00b0(1.0), 39.6\u00b0(0.43), 42.2\u00b0(0.11), 43.1\u00b0(0.37), 46.7\u00b0(0.08), 52.8\u00b0(0.21), 60.0\u00b0(0.13), 70.5\u00b0(0.17), 76.7\u00b0(0.13), 79.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1067", "output": "10.03 10.03 10.03\n24 24 24\nBi 0.400 0.400 0.400\nBi 0.600 0.600 0.600\nSe 0.000 0.000 0.000\nSe 0.213 0.213 0.213\nSe 0.787 0.787 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2I3.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.23), 23.9\u00b0(0.36), 25.2\u00b0(0.88), 25.8\u00b0(0.63), 26.1\u00b0(1.0), 26.6\u00b0(1.0), 27.9\u00b0(0.98), 28.7\u00b0(0.33), 30.0\u00b0(0.3), 32.2\u00b0(0.34), 33.7\u00b0(0.39), 35.2\u00b0(0.22), 39.6\u00b0(0.21), 40.1\u00b0(0.28), 44.1\u00b0(0.27), 44.9\u00b0(0.2), 46.1\u00b0(0.34), 46.5\u00b0(0.3), 47.7\u00b0(0.37), 48.3\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166790", "output": "7.72 8.51 11.49\n90 90 90\nGa 0.567 0.600 0.441\nGa 0.545 0.880 0.789\nGa 0.955 0.380 0.711\nGa 0.067 0.900 0.941\nGa 0.933 0.100 0.059\nGa 0.455 0.120 0.211\nGa 0.045 0.620 0.289\nGa 0.433 0.400 0.559\nI 0.151 0.012 0.735\nI 0.349 0.512 0.765\nI 0.145 0.294 0.455\nI 0.645 0.206 0.955\nI 0.651 0.488 0.235\nI 0.851 0.661 0.915\nI 0.849 0.988 0.265\nI 0.649 0.161 0.585\nI 0.351 0.839 0.415\nI 0.855 0.706 0.545\nI 0.355 0.794 0.045\nI 0.149 0.339 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPRhO.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.13), 25.2\u00b0(0.44), 32.0\u00b0(1.0), 34.0\u00b0(0.79), 39.5\u00b0(0.36), 41.1\u00b0(0.11), 46.0\u00b0(0.47), 51.7\u00b0(0.06), 53.1\u00b0(0.11), 57.0\u00b0(0.62), 58.3\u00b0(0.19), 63.3\u00b0(0.08), 67.1\u00b0(0.14), 76.2\u00b0(0.07), 77.3\u00b0(0.2), 80.7\u00b0(0.08), 81.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159784", "output": "3.95 3.95 7.93\n90 90 90\nHo 0.000 0.000 0.135\nHo 0.500 0.500 0.865\nP 0.500 0.500 0.337\nP 0.000 0.000 0.663\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.500\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2MoW.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.07), 27.7\u00b0(1.0), 42.2\u00b0(0.33), 42.7\u00b0(0.65), 44.7\u00b0(0.15), 52.1\u00b0(0.18), 60.1\u00b0(0.21), 63.2\u00b0(0.1), 69.2\u00b0(0.14), 71.1\u00b0(0.14), 76.8\u00b0(0.05), 81.0\u00b0(0.1), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69504", "output": "4.75 4.75 4.75\n136 136 62\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nMo 0.500 0.500 0.000\nW 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NiH6.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.21), 24.0\u00b0(0.26), 34.3\u00b0(1.0), 40.4\u00b0(0.09), 42.3\u00b0(0.1), 49.2\u00b0(0.21), 55.5\u00b0(0.12), 61.3\u00b0(0.39), 72.2\u00b0(0.12), 82.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157609", "output": "5.24 5.24 5.24\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nH 0.776 0.224 0.224\nH 0.224 0.776 0.224\nH 0.776 0.776 0.224\nH 0.776 0.224 0.776\nH 0.224 0.776 0.776\nH 0.224 0.224 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiUBr4.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.13), 14.0\u00b0(0.33), 16.3\u00b0(0.51), 25.7\u00b0(0.26), 29.2\u00b0(1.0), 30.4\u00b0(0.18), 38.4\u00b0(0.61), 40.1\u00b0(0.15), 45.0\u00b0(0.34), 47.4\u00b0(0.1), 54.6\u00b0(0.17), 60.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170164", "output": "6.97 6.97 12.68\n90 90 120\nLi 0.000 -0.000 0.000\nLi 0.667 0.333 0.500\nLi 0.333 0.667 0.500\nU 0.667 0.333 0.000\nU 0.333 0.667 0.000\nU 0.000 -0.000 0.500\nBr 0.661 0.661 0.377\nBr 0.339 0.339 0.623\nBr 0.000 0.339 0.377\nBr -0.000 0.661 0.623\nBr 0.339 0.000 0.377\nBr 0.661 -0.000 0.623\nBr 0.686 0.686 0.868\nBr 0.314 0.314 0.132\nBr -0.000 0.314 0.868\nBr 0.000 0.686 0.132\nBr 0.314 -0.000 0.868\nBr 0.686 0.000 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrNdMg2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.59), 32.6\u00b0(1.0), 40.2\u00b0(0.18), 46.8\u00b0(0.18), 52.7\u00b0(0.25), 58.2\u00b0(0.38), 68.3\u00b0(0.11), 73.1\u00b0(0.12), 77.8\u00b0(0.16), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38433", "output": "5.49 5.49 5.49\n60 60 60\nPr 0.750 0.750 0.750\nNd 0.250 0.250 0.250\nMg 0.500 0.500 0.500\nMg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoWO4.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.09), 19.2\u00b0(0.37), 23.8\u00b0(0.39), 24.8\u00b0(0.42), 30.8\u00b0(1.0), 31.5\u00b0(0.11), 36.4\u00b0(0.32), 37.1\u00b0(0.06), 39.0\u00b0(0.14), 41.4\u00b0(0.24), 44.3\u00b0(0.09), 46.1\u00b0(0.08), 48.7\u00b0(0.08), 50.9\u00b0(0.06), 52.2\u00b0(0.21), 54.4\u00b0(0.33), 61.9\u00b0(0.1), 65.2\u00b0(0.26), 68.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151997", "output": "4.97 4.62 7.33\n50 89 89\nCo 0.250 0.849 0.651\nCo 0.750 0.151 0.349\nW 0.250 0.826 0.174\nW 0.750 0.174 0.826\nO 0.925 0.111 0.112\nO 0.575 0.665 0.112\nO 0.075 0.889 0.888\nO 0.425 0.335 0.888\nO 0.405 0.883 0.377\nO 0.095 0.364 0.377\nO 0.595 0.117 0.623\nO 0.905 0.636 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SbI.\nThe XRD pattern shows main peaks at: 8.1\u00b0(1.0), 9.3\u00b0(0.34), 13.2\u00b0(0.18), 15.5\u00b0(0.24), 16.2\u00b0(0.23), 18.8\u00b0(0.07), 20.4\u00b0(0.13), 23.0\u00b0(0.1), 24.4\u00b0(0.17), 28.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77448", "output": "13.15 13.33 13.33\n60 60 60\nBa 0.765 0.000 -0.000\nBa 0.235 -0.000 0.000\nSb 0.000 0.000 -0.000\nI 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HoPb.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 37.2\u00b0(0.82), 46.0\u00b0(0.27), 53.7\u00b0(0.16), 60.6\u00b0(0.36), 67.2\u00b0(0.3), 79.4\u00b0(0.1), 85.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161404", "output": "4.83 4.83 4.83\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nHo 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ni2.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.31), 31.3\u00b0(0.47), 33.1\u00b0(0.79), 33.8\u00b0(0.31), 34.6\u00b0(1.0), 37.1\u00b0(0.46), 40.2\u00b0(0.59), 41.0\u00b0(0.39), 53.1\u00b0(0.15), 54.2\u00b0(0.23), 56.4\u00b0(0.17), 58.2\u00b0(0.34), 58.9\u00b0(0.22), 60.4\u00b0(0.17), 61.0\u00b0(0.06), 71.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152997", "output": "7.09 7.09 7.09\n72 72 72\nEr 0.500 0.500 0.500\nEr 0.707 0.707 0.707\nEr 0.293 0.293 0.293\nEr 0.162 0.672 0.888\nEr 0.672 0.888 0.162\nEr 0.888 0.162 0.672\nEr 0.838 0.328 0.112\nEr 0.328 0.112 0.838\nEr 0.112 0.838 0.328\nNi 0.540 0.352 0.913\nNi 0.352 0.913 0.540\nNi 0.913 0.540 0.352\nNi 0.460 0.648 0.087\nNi 0.648 0.087 0.460\nNi 0.087 0.460 0.648"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnTc.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.11), 40.9\u00b0(1.0), 59.2\u00b0(0.15), 74.5\u00b0(0.31), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40064", "output": "4.41 4.41 4.41\n60 60 60\nTi 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nZn 0.750 0.750 0.750\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb.\nThe XRD pattern shows main peaks at: 30.9\u00b0(1.0), 35.8\u00b0(0.5), 51.6\u00b0(0.35), 61.3\u00b0(0.42), 64.4\u00b0(0.13), 75.9\u00b0(0.06), 84.2\u00b0(0.19), 86.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-961", "output": "3.54 3.54 3.54\n59 59 60\nPb -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ZnRh.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 43.8\u00b0(0.33), 44.6\u00b0(0.78), 46.1\u00b0(0.17), 54.7\u00b0(0.21), 63.1\u00b0(0.2), 65.5\u00b0(0.1), 72.6\u00b0(0.13), 74.3\u00b0(0.16), 81.0\u00b0(0.06), 84.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70182", "output": "4.60 4.60 4.60\n137 137 62\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn3SbO8.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.1), 18.5\u00b0(1.0), 21.2\u00b0(0.06), 33.1\u00b0(0.2), 35.0\u00b0(0.25), 36.4\u00b0(0.11), 37.5\u00b0(0.05), 40.7\u00b0(0.21), 43.1\u00b0(0.34), 46.6\u00b0(0.14), 54.9\u00b0(0.05), 57.5\u00b0(0.09), 59.5\u00b0(0.11), 62.2\u00b0(0.14), 63.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48235", "output": "5.94 5.93 5.99\n117 119 89\nLi 0.500 0.000 0.500\nLi 0.000 0.000 0.500\nMn 0.500 -0.000 0.000\nMn 0.500 0.500 0.500\nMn -0.000 0.500 0.500\nSb 0.000 -0.000 -0.000\nO 0.294 0.753 0.565\nO 0.269 0.790 0.020\nO 0.763 0.802 0.042\nO 0.241 0.256 0.459\nO 0.759 0.744 0.541\nO 0.237 0.198 0.958\nO 0.731 0.210 0.980\nO 0.706 0.247 0.435"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPm2Ge.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.09), 24.5\u00b0(0.41), 35.0\u00b0(1.0), 43.2\u00b0(0.12), 50.3\u00b0(0.19), 56.7\u00b0(0.17), 62.7\u00b0(0.39), 73.9\u00b0(0.11), 79.2\u00b0(0.08), 84.4\u00b0(0.17), 89.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41796", "output": "5.13 5.13 5.13\n60 60 60\nLi 0.750 0.750 0.750\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlF.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.42), 21.3\u00b0(0.41), 23.6\u00b0(1.0), 26.0\u00b0(0.23), 32.1\u00b0(0.59), 33.7\u00b0(0.41), 35.4\u00b0(0.11), 40.2\u00b0(0.41), 47.3\u00b0(0.14), 48.4\u00b0(0.14), 50.1\u00b0(0.15), 53.4\u00b0(0.15), 54.5\u00b0(0.21), 56.1\u00b0(0.11), 59.2\u00b0(0.27), 60.8\u00b0(0.09), 64.8\u00b0(0.1), 72.1\u00b0(0.1), 81.2\u00b0(0.08), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136619", "output": "3.76 3.76 8.33\n90 90 90\nRb 0.000 0.000 0.502\nTl 0.000 0.000 -0.060\nF 0.000 0.000 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2MgH4S2O8.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 16.8\u00b0(0.15), 17.4\u00b0(0.14), 23.0\u00b0(0.35), 24.9\u00b0(0.4), 25.8\u00b0(0.14), 27.0\u00b0(0.59), 28.3\u00b0(0.14), 29.9\u00b0(0.46), 30.6\u00b0(0.4), 31.9\u00b0(0.31), 33.4\u00b0(0.47), 35.1\u00b0(0.15), 36.2\u00b0(0.11), 39.9\u00b0(0.22), 40.9\u00b0(0.18), 43.6\u00b0(0.21), 49.7\u00b0(0.1), 53.0\u00b0(0.12), 54.1\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52411", "output": "5.20 5.88 7.49\n102 109 106\nNa 0.344 0.006 0.676\nNa 0.656 -0.006 0.324\nMg 0.500 0.500 0.500\nH 0.270 0.237 0.101\nH 0.730 0.763 0.899\nH 0.144 0.044 0.202\nH 0.856 0.956 0.798\nS 0.077 0.401 0.744\nS 0.923 0.599 0.256\nO 0.320 0.196 0.228\nO 0.264 0.699 0.358\nO 0.736 0.301 0.642\nO 0.858 0.779 0.140\nO 0.142 0.221 0.860\nO 0.843 0.684 0.435\nO 0.157 0.316 0.565\nO 0.680 0.804 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAg.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.8\u00b0(0.18), 59.5\u00b0(0.35), 69.9\u00b0(0.11), 79.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148791", "output": "3.81 3.81 3.81\n90 90 90\nLa 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMnO3.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.19), 31.7\u00b0(0.19), 33.2\u00b0(1.0), 34.0\u00b0(0.28), 39.6\u00b0(0.05), 41.8\u00b0(0.05), 42.9\u00b0(0.09), 47.2\u00b0(0.18), 48.2\u00b0(0.16), 48.8\u00b0(0.12), 53.0\u00b0(0.16), 57.4\u00b0(0.06), 58.8\u00b0(0.09), 60.3\u00b0(0.32), 64.2\u00b0(0.08), 69.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154994", "output": "5.27 5.65 7.56\n90 90 90\nY 0.481 0.574 0.750\nY 0.519 0.426 0.250\nY 0.019 0.074 0.750\nY 0.981 0.926 0.250\nMn 0.500 0.000 0.000\nMn 0.000 0.500 0.500\nMn 0.500 0.000 0.500\nMn 0.000 0.500 0.000\nO 0.391 0.036 0.250\nO 0.109 0.536 0.250\nO 0.609 0.964 0.750\nO 0.304 0.309 0.945\nO 0.696 0.691 0.445\nO 0.196 0.809 0.555\nO 0.696 0.691 0.055\nO 0.196 0.809 0.945\nO 0.304 0.309 0.555\nO 0.804 0.191 0.445\nO 0.891 0.464 0.750\nO 0.804 0.191 0.055"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCuRh2.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.11), 42.8\u00b0(1.0), 62.2\u00b0(0.16), 78.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37456", "output": "4.22 4.22 4.22\n60 60 60\nV 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAg2BiSe4.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.1), 31.0\u00b0(1.0), 44.2\u00b0(0.38), 44.6\u00b0(0.31), 55.0\u00b0(0.16), 55.7\u00b0(0.06), 64.6\u00b0(0.1), 73.1\u00b0(0.15), 73.7\u00b0(0.11), 81.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105493", "output": "7.02 7.02 7.10\n80 80 33\nIn 0.500 0.500 0.000\nAg 0.255 0.255 0.750\nAg 0.745 0.745 0.250\nBi -0.000 -0.000 0.500\nSe 0.126 0.126 0.113\nSe 0.631 0.631 0.633\nSe 0.874 0.874 0.887\nSe 0.369 0.369 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiMnS2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.21), 23.1\u00b0(0.39), 30.2\u00b0(1.0), 31.4\u00b0(0.07), 34.3\u00b0(0.33), 41.1\u00b0(0.14), 42.1\u00b0(0.16), 45.0\u00b0(0.31), 52.9\u00b0(0.28), 55.2\u00b0(0.29), 65.6\u00b0(0.09), 73.9\u00b0(0.06), 74.7\u00b0(0.07), 89.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50864", "output": "4.03 7.14 4.03\n73 90 106\nK 0.000 0.000 0.000\nLi 0.250 0.500 0.250\nMn 0.750 0.500 0.750\nS 0.647 0.294 0.353\nS 0.353 0.706 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3In.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 37.9\u00b0(0.47), 54.7\u00b0(0.32), 65.2\u00b0(0.38), 68.5\u00b0(0.11), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101621", "output": "4.74 4.74 4.74\n90 90 90\nTm 0.000 0.500 0.500\nTm 0.500 0.000 0.500\nTm 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UBr3.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.85), 22.3\u00b0(0.25), 24.1\u00b0(0.41), 25.8\u00b0(0.19), 30.3\u00b0(0.43), 33.1\u00b0(1.0), 34.4\u00b0(0.21), 39.2\u00b0(0.43), 40.3\u00b0(0.69), 41.2\u00b0(0.25), 58.2\u00b0(0.26), 62.4\u00b0(0.32), 69.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150027", "output": "7.96 7.96 4.38\n90 90 119\nU 0.667 0.333 0.250\nU 0.333 0.667 0.750\nBr 0.298 0.383 0.250\nBr 0.617 0.915 0.250\nBr 0.085 0.702 0.250\nBr 0.702 0.617 0.750\nBr 0.383 0.085 0.750\nBr 0.915 0.298 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF6.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.43), 20.6\u00b0(0.86), 28.8\u00b0(0.68), 41.6\u00b0(1.0), 45.8\u00b0(0.08), 46.9\u00b0(0.14), 55.3\u00b0(0.43), 59.7\u00b0(0.09), 60.6\u00b0(0.13), 65.0\u00b0(0.17), 74.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45790", "output": "4.46 8.61 4.97\n90 90 90\nLi 0.000 0.667 0.750\nLi 0.500 0.334 0.750\nLi 0.500 0.834 0.250\nLi -0.000 0.167 0.250\nV 0.500 0.001 0.750\nV 0.500 0.501 0.250\nF 0.734 0.157 0.596\nF 0.734 0.657 0.096\nF 0.734 -0.001 0.062\nF 0.734 0.345 0.092\nF 0.266 0.657 0.404\nF 0.266 0.845 0.908\nF 0.266 0.345 0.408\nF 0.734 0.499 0.562\nF 0.266 0.499 0.938\nF 0.266 0.157 0.904\nF 0.266 -0.001 0.438\nF 0.734 0.845 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li.\nThe XRD pattern shows main peaks at: 34.1\u00b0(0.08), 35.3\u00b0(0.39), 36.2\u00b0(0.33), 38.8\u00b0(1.0), 44.0\u00b0(0.22), 58.3\u00b0(0.1), 61.1\u00b0(0.24), 73.2\u00b0(0.23), 74.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25393", "output": "3.03 3.03 9.91\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.333 0.667 0.250\nLi 0.000 0.000 0.500\nLi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBiP.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 20.9\u00b0(0.24), 28.7\u00b0(0.49), 30.6\u00b0(0.36), 31.5\u00b0(0.18), 35.7\u00b0(0.27), 41.0\u00b0(0.19), 42.4\u00b0(0.18), 43.1\u00b0(0.3), 46.5\u00b0(0.13), 52.0\u00b0(0.08), 52.6\u00b0(0.17), 59.4\u00b0(0.06), 60.5\u00b0(0.11), 62.1\u00b0(0.07), 67.3\u00b0(0.09), 68.3\u00b0(0.08), 68.8\u00b0(0.08), 71.3\u00b0(0.08), 76.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134198", "output": "3.11 3.11 8.52\n90 90 90\nMg 0.000 0.000 0.375\nBi 0.000 0.000 -0.002\nP 0.000 0.000 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Bi.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.08), 29.0\u00b0(0.74), 33.1\u00b0(1.0), 41.5\u00b0(0.25), 53.0\u00b0(0.06), 54.0\u00b0(0.49), 60.1\u00b0(0.09), 61.5\u00b0(0.14), 68.0\u00b0(0.12), 69.4\u00b0(0.1), 70.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178935", "output": "4.36 4.36 6.03\n111 111 89\nLa 0.150 0.502 0.328\nLa 0.849 0.200 0.724\nBi 0.500 0.851 0.026"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnPbF4.\nThe XRD pattern shows main peaks at: 8.7\u00b0(0.2), 26.8\u00b0(1.0), 28.8\u00b0(0.33), 35.2\u00b0(0.12), 39.3\u00b0(0.05), 41.1\u00b0(0.27), 46.1\u00b0(0.32), 49.8\u00b0(0.37), 55.2\u00b0(0.14), 59.6\u00b0(0.08), 66.5\u00b0(0.08), 67.5\u00b0(0.07), 71.1\u00b0(0.07), 78.5\u00b0(0.12), 81.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12342", "output": "4.39 4.39 10.19\n90 90 90\nSn 0.500 0.000 0.129\nSn 0.000 0.500 0.871\nPb 0.500 0.000 0.621\nPb 0.000 0.500 0.379\nF 0.500 0.000 0.336\nF 0.000 0.500 0.664\nF 0.000 0.000 0.500\nF 0.500 0.500 0.500\nF 0.500 0.500 0.192\nF 0.000 0.000 0.192\nF 0.000 0.000 0.808\nF 0.500 0.500 0.808"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrN.\nThe XRD pattern shows main peaks at: 31.4\u00b0(0.32), 32.2\u00b0(0.99), 45.6\u00b0(1.0), 57.5\u00b0(0.28), 65.6\u00b0(0.06), 67.0\u00b0(0.22), 67.5\u00b0(0.11), 75.0\u00b0(0.17), 76.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36667", "output": "3.21 3.21 5.70\n90 90 120\nZr 0.000 0.000 0.500\nZr 0.000 0.000 0.000\nN 0.333 0.667 0.250\nN 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSn7.\nThe XRD pattern shows main peaks at: 22.8\u00b0(1.0), 37.7\u00b0(0.87), 44.6\u00b0(0.51), 54.4\u00b0(0.16), 59.8\u00b0(0.23), 68.1\u00b0(0.33), 72.9\u00b0(0.18), 80.6\u00b0(0.1), 85.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122560", "output": "6.74 6.74 6.74\n90 90 90\nEr 0.000 0.000 0.500\nSn 0.256 0.256 0.756\nSn 0.000 0.500 0.000\nSn 0.256 0.744 0.244\nSn 0.500 0.000 0.000\nSn 0.744 0.256 0.244\nSn 0.500 0.500 0.500\nSn 0.744 0.744 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFe4Mo.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.31), 27.3\u00b0(0.23), 39.0\u00b0(0.22), 46.1\u00b0(1.0), 48.3\u00b0(0.44), 61.9\u00b0(0.06), 63.7\u00b0(0.07), 70.7\u00b0(0.07), 75.7\u00b0(0.27), 83.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74877", "output": "4.62 4.62 4.62\n60 60 60\nBe 0.000 0.000 0.000\nFe 0.374 0.374 0.374\nFe 0.374 0.877 0.374\nFe 0.374 0.374 0.877\nFe 0.877 0.374 0.374\nMo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCdCu3Se4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.07), 26.3\u00b0(1.0), 43.7\u00b0(0.95), 51.7\u00b0(0.44), 63.5\u00b0(0.15), 70.0\u00b0(0.18), 80.3\u00b0(0.26), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111243", "output": "5.86 5.86 5.86\n90 90 90\nAl 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.238 0.238 0.238\nSe 0.762 0.762 0.238\nSe 0.238 0.762 0.762\nSe 0.762 0.238 0.762"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIn2Hg2.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.06), 20.9\u00b0(0.76), 28.2\u00b0(0.3), 31.3\u00b0(0.55), 39.2\u00b0(1.0), 40.3\u00b0(0.55), 45.9\u00b0(0.19), 49.9\u00b0(0.07), 57.5\u00b0(0.27), 58.4\u00b0(0.27), 66.1\u00b0(0.05), 67.7\u00b0(0.12), 70.2\u00b0(0.08), 72.5\u00b0(0.28), 73.3\u00b0(0.08), 77.2\u00b0(0.07), 86.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158195", "output": "7.41 7.41 7.41\n144 144 50\nCa 0.000 0.000 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nHg 0.396 0.396 0.000\nHg 0.604 0.604 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCuS2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.11), 15.7\u00b0(0.42), 24.7\u00b0(1.0), 26.4\u00b0(0.25), 26.9\u00b0(0.2), 27.7\u00b0(0.96), 28.6\u00b0(0.13), 33.8\u00b0(0.54), 35.4\u00b0(0.13), 37.4\u00b0(0.11), 39.3\u00b0(0.8), 39.7\u00b0(0.37), 43.7\u00b0(0.15), 44.1\u00b0(0.16), 46.3\u00b0(0.27), 50.1\u00b0(0.15), 53.1\u00b0(0.23), 61.4\u00b0(0.19), 62.5\u00b0(0.18), 65.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57536", "output": "3.93 6.24 13.25\n90 90 90\nEr 0.250 0.252 0.134\nEr 0.750 0.752 0.366\nEr 0.250 0.748 0.634\nEr 0.750 0.248 0.866\nCu 0.251 0.871 0.953\nCu 0.751 0.629 0.047\nCu 0.749 0.371 0.547\nCu 0.249 0.129 0.453\nS 0.750 0.514 0.708\nS 0.750 0.486 0.208\nS 0.250 0.986 0.292\nS 0.250 0.492 0.959\nS 0.750 0.992 0.541\nS 0.750 0.008 0.041\nS 0.250 0.508 0.459\nS 0.250 0.014 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Si.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.3), 28.3\u00b0(1.0), 32.6\u00b0(0.88), 38.7\u00b0(0.07), 46.2\u00b0(0.27), 47.3\u00b0(0.31), 54.6\u00b0(0.14), 55.5\u00b0(0.24), 56.0\u00b0(0.15), 58.6\u00b0(0.17), 68.2\u00b0(0.08), 76.3\u00b0(0.12), 78.5\u00b0(0.14), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129433", "output": "3.85 3.85 9.74\n90 90 120\nPm 0.667 0.333 0.808\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.192\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBiRh2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.15), 37.3\u00b0(1.0), 41.9\u00b0(0.36), 46.2\u00b0(0.13), 48.6\u00b0(0.05), 60.7\u00b0(0.12), 64.1\u00b0(0.2), 73.5\u00b0(0.27), 79.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178710", "output": "4.97 4.97 4.97\n128 128 75\nZr 0.500 0.500 0.000\nBi 0.000 0.000 0.000\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiNi3W2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.33), 24.7\u00b0(0.12), 32.2\u00b0(0.25), 37.9\u00b0(0.52), 42.2\u00b0(1.0), 44.0\u00b0(0.22), 45.1\u00b0(0.77), 45.7\u00b0(0.54), 64.8\u00b0(0.08), 66.1\u00b0(0.11), 68.4\u00b0(0.1), 71.3\u00b0(0.39), 73.5\u00b0(0.17), 78.8\u00b0(0.25), 80.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144172", "output": "4.75 4.75 7.53\n90 90 119\nSi 0.000 0.000 0.000\nSi 0.000 0.000 0.500\nNi 0.831 0.169 0.750\nNi 0.831 0.661 0.750\nNi 0.339 0.169 0.750\nNi 0.169 0.831 0.250\nNi 0.169 0.339 0.250\nNi 0.661 0.831 0.250\nW 0.333 0.667 0.936\nW 0.667 0.333 0.064\nW 0.667 0.333 0.436\nW 0.333 0.667 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCoRh2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.49), 43.3\u00b0(1.0), 44.2\u00b0(0.14), 48.3\u00b0(0.16), 51.5\u00b0(0.27), 59.5\u00b0(0.12), 70.1\u00b0(0.07), 73.3\u00b0(0.2), 75.7\u00b0(0.08), 86.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68017", "output": "4.53 4.53 4.53\n133 133 67\nBe 0.500 0.500 0.000\nCo 0.750 0.250 0.500\nRh 0.000 0.000 0.000\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeO.\nThe XRD pattern shows main peaks at: 36.3\u00b0(0.63), 42.1\u00b0(1.0), 61.1\u00b0(0.57), 73.1\u00b0(0.23), 77.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101764", "output": "3.03 5.26 5.26\n109 89 89\nFe 0.500 -0.000 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.000 -0.000\nFe -0.000 0.500 0.500\nO 0.000 0.250 0.750\nO 0.500 0.250 0.250\nO -0.000 0.750 0.250\nO 0.500 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTmZn2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.08), 25.2\u00b0(0.1), 36.0\u00b0(1.0), 51.8\u00b0(0.17), 64.7\u00b0(0.35), 76.3\u00b0(0.11), 87.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168565", "output": "4.99 4.99 4.99\n60 60 60\nY 0.750 0.750 0.750\nTm 0.250 0.250 0.250\nZn 0.000 -0.000 -0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnS2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.91), 25.8\u00b0(0.84), 28.5\u00b0(0.58), 29.1\u00b0(1.0), 30.1\u00b0(0.33), 31.5\u00b0(0.11), 36.6\u00b0(0.13), 38.9\u00b0(0.28), 41.1\u00b0(0.46), 41.6\u00b0(0.31), 44.1\u00b0(0.18), 46.8\u00b0(0.22), 47.8\u00b0(0.12), 49.3\u00b0(0.25), 49.8\u00b0(0.13), 50.7\u00b0(0.09), 58.0\u00b0(0.09), 61.0\u00b0(0.08), 62.0\u00b0(0.09), 71.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10891", "output": "6.15 12.30 6.31\n90 96 90\nBa 0.056 0.878 0.761\nBa 0.944 0.378 0.739\nBa 0.944 0.122 0.239\nBa 0.056 0.622 0.261\nSn 0.538 0.870 0.295\nSn 0.462 0.130 0.705\nSn 0.462 0.370 0.205\nSn 0.538 0.630 0.795\nS 0.566 0.840 0.883\nS 0.434 0.340 0.617\nS 0.434 0.160 0.117\nS 0.566 0.660 0.383\nS 0.117 0.623 0.767\nS 0.117 0.877 0.267\nS 0.883 0.377 0.233\nS 0.883 0.123 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Al.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.27), 26.3\u00b0(0.09), 30.5\u00b0(0.22), 34.1\u00b0(0.22), 35.0\u00b0(1.0), 46.3\u00b0(0.14), 54.1\u00b0(0.18), 61.6\u00b0(0.19), 65.5\u00b0(0.21), 66.1\u00b0(0.15), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109038", "output": "6.78 6.78 5.26\n90 90 120\nDy 0.825 0.175 0.750\nDy 0.349 0.175 0.750\nDy 0.825 0.651 0.750\nDy 0.175 0.825 0.250\nDy 0.175 0.349 0.250\nDy 0.651 0.825 0.250\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USi2Au2.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.24), 28.7\u00b0(0.11), 30.1\u00b0(0.37), 34.0\u00b0(1.0), 41.0\u00b0(0.42), 47.0\u00b0(0.06), 49.8\u00b0(0.13), 50.7\u00b0(0.14), 54.3\u00b0(0.25), 59.4\u00b0(0.14), 67.1\u00b0(0.13), 68.0\u00b0(0.08), 70.2\u00b0(0.2), 84.7\u00b0(0.07), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151348", "output": "4.40 4.40 9.87\n90 90 90\nU 0.250 0.250 0.745\nU 0.750 0.750 0.255\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.250 0.250 0.134\nSi 0.750 0.750 0.866\nAu 0.750 0.250 0.000\nAu 0.250 0.750 0.000\nAu 0.250 0.250 0.378\nAu 0.750 0.750 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaZnSbO.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 29.8\u00b0(0.22), 31.2\u00b0(0.15), 35.2\u00b0(0.37), 42.6\u00b0(0.37), 43.4\u00b0(0.06), 47.5\u00b0(0.08), 48.6\u00b0(0.22), 51.8\u00b0(0.36), 56.4\u00b0(0.1), 57.0\u00b0(0.06), 61.8\u00b0(0.11), 65.7\u00b0(0.11), 69.2\u00b0(0.07), 73.2\u00b0(0.07), 81.5\u00b0(0.06), 82.4\u00b0(0.09), 84.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149747", "output": "4.24 4.24 9.58\n90 90 90\nLa 0.250 0.250 0.121\nLa 0.750 0.750 0.879\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nSb 0.250 0.250 0.682\nSb 0.750 0.750 0.318\nO 0.750 0.250 0.000\nO 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29052", "output": "3.57 3.57 38.06\n90 89 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScMo3O8.\nThe XRD pattern shows main peaks at: 17.8\u00b0(1.0), 25.3\u00b0(0.83), 36.0\u00b0(0.72), 40.5\u00b0(0.68), 51.9\u00b0(0.78), 58.6\u00b0(0.14), 64.7\u00b0(0.18), 67.9\u00b0(0.17), 87.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14003", "output": "5.76 5.76 4.97\n90 90 120\nLi 0.667 0.333 0.303\nSc 0.333 0.667 0.273\nMo 0.294 0.147 0.748\nMo 0.853 0.706 0.748\nMo 0.853 0.147 0.748\nO 0.667 0.333 0.943\nO 0.168 0.335 0.990\nO 0.665 0.832 0.990\nO 0.168 0.832 0.990\nO 0.000 0.000 0.463\nO 0.506 0.012 0.518\nO 0.988 0.494 0.518\nO 0.506 0.494 0.518"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TiTc.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.34), 25.6\u00b0(0.13), 30.2\u00b0(1.0), 31.5\u00b0(0.65), 36.6\u00b0(0.16), 40.0\u00b0(0.1), 45.2\u00b0(0.06), 48.1\u00b0(0.4), 52.7\u00b0(0.36), 55.3\u00b0(0.08), 61.9\u00b0(0.14), 62.7\u00b0(0.28), 74.1\u00b0(0.24), 77.7\u00b0(0.06), 85.6\u00b0(0.07), 86.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66251", "output": "6.95 6.95 6.95\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nTi 0.000 0.000 0.000\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USnAu.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.06), 25.2\u00b0(0.07), 35.2\u00b0(1.0), 36.7\u00b0(0.87), 51.8\u00b0(0.31), 63.2\u00b0(0.23), 64.1\u00b0(0.33), 74.4\u00b0(0.34), 86.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63347", "output": "5.10 5.10 5.89\n90 90 120\nU 0.000 0.000 0.264\nU 0.000 0.000 0.764\nSn 0.333 0.667 0.514\nSn 0.667 0.333 0.014\nAu 0.333 0.667 0.014\nAu 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCuSi.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.34), 27.6\u00b0(0.05), 34.6\u00b0(1.0), 43.9\u00b0(0.4), 48.5\u00b0(0.09), 51.1\u00b0(0.05), 55.2\u00b0(0.08), 57.1\u00b0(0.24), 67.4\u00b0(0.23), 74.7\u00b0(0.2), 80.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162587", "output": "4.13 4.13 7.51\n90 90 120\nDy -0.000 -0.000 0.500\nDy -0.000 -0.000 -0.000\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nSi 0.667 0.333 0.250\nSi 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3N.\nThe XRD pattern shows main peaks at: 39.1\u00b0(0.17), 42.2\u00b0(0.23), 44.7\u00b0(1.0), 58.9\u00b0(0.17), 70.9\u00b0(0.16), 78.9\u00b0(0.16), 86.1\u00b0(0.15), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149987", "output": "4.60 4.60 4.28\n90 90 120\nNi -0.000 0.328 0.000\nNi 0.672 0.672 1.000\nNi 0.328 -0.000 0.000\nNi 0.000 0.672 0.500\nNi 0.328 0.328 0.500\nNi 0.672 0.000 0.500\nN 0.667 0.333 0.250\nN 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiO.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.08), 28.7\u00b0(1.0), 33.5\u00b0(0.57), 36.0\u00b0(0.14), 44.7\u00b0(0.48), 46.6\u00b0(0.13), 55.3\u00b0(0.12), 58.2\u00b0(0.1), 59.4\u00b0(0.1), 63.1\u00b0(0.09), 66.1\u00b0(0.14), 70.0\u00b0(0.12), 70.7\u00b0(0.13), 77.6\u00b0(0.05), 87.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118707", "output": "3.17 5.91 3.11\n90 90 57\nMg 0.009 -0.160 0.000\nSi -0.062 0.411 0.000\nO 0.276 0.073 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcCeMg2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.08), 22.4\u00b0(0.67), 31.9\u00b0(1.0), 39.3\u00b0(0.2), 45.7\u00b0(0.18), 51.5\u00b0(0.3), 56.8\u00b0(0.36), 66.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100706", "output": "5.61 5.61 5.61\n60 60 60\nAc 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nMg 0.750 0.750 0.750\nMg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyC2.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 28.8\u00b0(0.32), 34.6\u00b0(0.45), 45.6\u00b0(0.34), 49.8\u00b0(0.17), 50.7\u00b0(0.28), 58.3\u00b0(0.28), 70.8\u00b0(0.08), 73.1\u00b0(0.05), 73.8\u00b0(0.18), 82.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78645", "output": "3.66 3.66 4.04\n116 116 90\nDy 0.000 0.000 0.000\nC 0.396 0.396 0.791\nC 0.604 0.604 0.209"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTh4O10.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 32.0\u00b0(0.36), 45.9\u00b0(0.5), 54.5\u00b0(0.5), 57.1\u00b0(0.11), 67.0\u00b0(0.09), 74.0\u00b0(0.16), 76.2\u00b0(0.15), 85.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44464", "output": "6.84 5.59 6.84\n114 80 114\nY 0.000 0.000 0.000\nTh 0.399 0.601 0.803\nTh 0.197 0.798 0.399\nTh 0.803 0.202 0.601\nTh 0.601 0.399 0.197\nO 0.100 0.150 0.701\nO 0.100 0.652 0.701\nO 0.299 0.448 0.100\nO 0.701 0.050 0.900\nO 0.500 0.750 0.500\nO 0.701 0.552 0.900\nO 0.299 0.950 0.100\nO 0.500 0.250 0.500\nO 0.900 0.348 0.299\nO 0.900 0.850 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuAg4.\nThe XRD pattern shows main peaks at: 36.9\u00b0(1.0), 42.6\u00b0(0.3), 43.6\u00b0(0.15), 61.7\u00b0(0.1), 62.5\u00b0(0.2), 74.2\u00b0(0.24), 75.6\u00b0(0.12), 78.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86786", "output": "4.15 5.18 5.18\n80 66 66\nLu 0.000 0.000 0.000\nAg 0.598 0.600 0.205\nAg 0.803 0.795 0.600\nAg 0.197 0.205 0.400\nAg 0.402 0.400 0.795"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2NbHgH.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.1), 27.6\u00b0(0.05), 29.5\u00b0(0.08), 35.6\u00b0(1.0), 39.4\u00b0(0.4), 44.9\u00b0(0.14), 57.0\u00b0(0.12), 61.2\u00b0(0.2), 69.0\u00b0(0.3), 75.3\u00b0(0.12), 76.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187491", "output": "4.57 4.57 4.04\n90 90 90\nH 0.000 0.000 0.000\nNb 0.000 0.000 0.500\nHg 0.500 0.500 0.500\nZr 0.000 0.500 0.000\nZr 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Bi2S2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.06), 22.1\u00b0(0.53), 31.4\u00b0(1.0), 38.7\u00b0(0.65), 45.0\u00b0(0.47), 50.7\u00b0(0.29), 55.9\u00b0(0.39), 65.6\u00b0(0.28), 74.5\u00b0(0.17), 78.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51658", "output": "6.98 6.98 6.98\n109 109 109\nNi 0.521 0.271 0.250\nNi 0.979 0.229 0.750\nNi 0.750 0.979 0.229\nNi 0.229 0.750 0.979\nNi 0.250 0.521 0.271\nNi 0.271 0.250 0.521\nBi 0.006 0.006 0.006\nBi 0.494 0.500 -0.000\nBi -0.000 0.494 0.500\nBi 0.500 0.000 0.494\nS 0.000 0.960 0.500\nS 0.960 0.500 0.000\nS 0.500 0.000 0.960\nS 0.540 0.540 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni6OF11.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.82), 27.4\u00b0(0.77), 34.8\u00b0(1.0), 38.8\u00b0(0.16), 40.1\u00b0(0.14), 52.8\u00b0(0.56), 53.3\u00b0(0.53), 55.5\u00b0(0.16), 56.4\u00b0(0.13), 59.7\u00b0(0.15), 63.0\u00b0(0.09), 63.6\u00b0(0.08), 66.7\u00b0(0.13), 67.6\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42805", "output": "4.65 5.58 7.75\n86 89 89\nNi 0.520 0.487 0.994\nNi 0.497 0.168 0.335\nNi 0.500 0.833 0.666\nNi 0.005 0.665 0.330\nNi 0.984 0.336 0.680\nNi 0.988 0.015 0.997\nO 0.806 0.295 0.899\nF 0.199 0.036 0.768\nF 0.303 0.203 0.103\nF 0.307 0.534 0.766\nF 0.304 0.868 0.433\nF 0.804 0.966 0.232\nF 0.692 0.468 0.234\nF 0.699 0.796 0.897\nF 0.191 0.368 0.440\nF 0.804 0.632 0.564\nF 0.699 0.129 0.565\nF 0.200 0.703 0.095"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PrO3.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.75), 21.2\u00b0(1.0), 24.3\u00b0(0.22), 30.5\u00b0(0.6), 32.4\u00b0(0.42), 33.8\u00b0(0.16), 37.1\u00b0(0.09), 38.8\u00b0(0.22), 42.0\u00b0(0.38), 43.2\u00b0(0.17), 44.8\u00b0(0.25), 46.3\u00b0(0.09), 49.7\u00b0(0.1), 50.1\u00b0(0.28), 51.0\u00b0(0.09), 53.4\u00b0(0.09), 54.6\u00b0(0.16), 57.2\u00b0(0.11), 60.7\u00b0(0.2), 67.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14247", "output": "3.67 4.64 5.38\n115 90 90\nLi 0.500 0.653 0.307\nLi 0.500 0.347 0.693\nPr 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.846 0.691\nO 0.500 0.154 0.309"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa3I.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 39.0\u00b0(0.51), 56.4\u00b0(0.32), 67.2\u00b0(0.38), 70.7\u00b0(0.12), 83.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125691", "output": "4.62 4.62 4.62\n90 90 90\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500\nI 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3HgN.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.47), 28.5\u00b0(0.71), 35.1\u00b0(1.0), 40.7\u00b0(0.51), 45.8\u00b0(0.29), 50.5\u00b0(0.3), 59.0\u00b0(0.37), 63.0\u00b0(0.15), 66.8\u00b0(0.13), 70.5\u00b0(0.36), 74.2\u00b0(0.12), 77.8\u00b0(0.07), 81.3\u00b0(0.16), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191419", "output": "4.43 4.43 4.43\n90 90 90\nSc 0.000 0.500 0.000\nSc 0.000 0.000 0.500\nSc 0.500 0.000 0.000\nHg 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pd3S2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.33), 21.2\u00b0(0.23), 25.9\u00b0(0.1), 29.9\u00b0(0.49), 33.7\u00b0(0.11), 36.9\u00b0(1.0), 39.7\u00b0(0.06), 42.4\u00b0(0.22), 43.1\u00b0(0.34), 62.0\u00b0(0.22), 62.6\u00b0(0.12), 74.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169508", "output": "7.31 7.31 7.31\n110 108 109\nBi 0.747 0.990 0.737\nBi 0.253 0.010 0.263\nBi 0.770 0.501 0.271\nBi 0.230 0.499 0.729\nPd 0.000 -0.000 0.500\nPd 0.500 0.500 0.500\nPd 0.972 0.225 0.197\nPd 0.028 0.775 0.803\nPd 0.273 0.773 0.500\nPd 0.727 0.227 0.500\nS 0.256 0.499 0.193\nS 0.694 0.938 0.193\nS 0.744 0.501 0.807\nS 0.306 0.062 0.807"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb5Tc.\nThe XRD pattern shows main peaks at: 38.8\u00b0(1.0), 39.1\u00b0(0.5), 56.5\u00b0(0.16), 70.7\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194628", "output": "3.26 3.26 9.92\n90 90 90\nNb -0.000 -0.000 0.658\nNb 0.500 0.500 0.832\nNb -0.000 -0.000 0.000\nNb 0.500 0.500 0.168\nNb 0.000 0.000 0.342\nTc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAlSi.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.12), 23.7\u00b0(0.35), 29.4\u00b0(1.0), 34.7\u00b0(0.13), 41.7\u00b0(0.26), 42.4\u00b0(0.15), 45.4\u00b0(0.07), 51.8\u00b0(0.18), 55.3\u00b0(0.23), 58.9\u00b0(0.14), 61.0\u00b0(0.05), 68.6\u00b0(0.17), 74.7\u00b0(0.06), 76.6\u00b0(0.05), 86.4\u00b0(0.07), 87.9\u00b0(0.06), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17183", "output": "4.33 4.33 5.18\n90 90 119\nBa 0.000 0.000 0.000\nAl 0.333 0.667 0.500\nSi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTe.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 38.1\u00b0(0.74), 47.2\u00b0(0.26), 55.0\u00b0(0.13), 62.2\u00b0(0.36), 68.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1357", "output": "4.72 4.72 4.72\n60 59 59\nSr 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 35.4\u00b0(0.3), 42.9\u00b0(0.08), 56.0\u00b0(0.13), 62.8\u00b0(0.06), 65.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113674", "output": "5.08 5.08 5.08\n122 122 86\nAl 0.000 0.000 0.000\nP 0.750 0.250 0.500\nO -0.015 0.597 0.847\nO 0.862 0.015 0.612\nO 0.750 0.138 0.153\nO 0.403 0.250 0.388"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaRuRh.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.31), 40.8\u00b0(1.0), 48.3\u00b0(0.16), 59.1\u00b0(0.17), 65.0\u00b0(0.06), 74.3\u00b0(0.34), 88.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189187", "output": "4.42 4.42 4.42\n60 60 60\nRu 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nTa -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnTePbSe.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.1), 24.4\u00b0(0.11), 28.2\u00b0(1.0), 31.6\u00b0(0.07), 40.3\u00b0(0.81), 49.9\u00b0(0.31), 58.3\u00b0(0.1), 66.0\u00b0(0.28), 73.3\u00b0(0.23), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100545", "output": "4.48 4.48 6.31\n90 90 90\nSn 0.500 0.500 0.500\nTe 0.500 0.500 0.000\nPb 0.000 0.000 0.000\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbIn6Cu6.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.16), 33.3\u00b0(0.61), 38.8\u00b0(1.0), 41.4\u00b0(0.08), 43.4\u00b0(0.36), 59.3\u00b0(0.09), 62.9\u00b0(0.14), 69.4\u00b0(0.09), 70.0\u00b0(0.17), 70.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176373", "output": "5.41 7.09 7.09\n98 112 67\nYb 0.000 0.000 -0.000\nIn 0.660 0.340 0.660\nIn 0.340 0.660 0.340\nIn -0.000 0.336 0.336\nIn -0.000 0.664 0.664\nIn 0.679 0.821 0.179\nIn 0.321 0.179 0.821\nCu 0.500 0.000 0.500\nCu 0.000 0.000 0.500\nCu 0.500 0.500 -0.000\nCu 0.000 0.500 -0.000\nCu 0.500 0.237 0.237\nCu 0.500 0.763 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCuSe2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.83), 24.3\u00b0(0.09), 30.0\u00b0(0.28), 30.9\u00b0(0.71), 34.0\u00b0(1.0), 36.2\u00b0(0.44), 41.6\u00b0(0.52), 44.7\u00b0(0.67), 49.7\u00b0(0.19), 51.5\u00b0(0.21), 52.8\u00b0(0.63), 54.4\u00b0(0.12), 55.2\u00b0(0.05), 62.4\u00b0(0.07), 64.3\u00b0(0.16), 65.7\u00b0(0.05), 69.3\u00b0(0.1), 71.6\u00b0(0.16), 75.5\u00b0(0.3), 87.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179344", "output": "7.60 7.60 7.60\n26 26 26\nTa 0.262 0.262 0.262\nCu 0.747 0.747 0.747\nSe 0.008 0.008 0.008\nSe 0.853 0.853 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeC2N.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.45), 36.7\u00b0(0.25), 37.8\u00b0(0.18), 41.5\u00b0(1.0), 52.9\u00b0(0.11), 53.8\u00b0(0.19), 56.6\u00b0(0.19), 58.2\u00b0(0.06), 66.9\u00b0(0.27), 70.8\u00b0(0.14), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134359", "output": "2.45 2.45 4.75\n90 90 90\nFe 0.500 0.500 0.500\nC 0.000 0.500 0.195\nC 0.500 0.000 0.805\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMgFeCuO6.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.29), 20.6\u00b0(0.27), 33.2\u00b0(1.0), 34.7\u00b0(0.18), 38.4\u00b0(0.08), 39.6\u00b0(0.11), 40.4\u00b0(0.16), 46.4\u00b0(0.15), 48.9\u00b0(0.23), 58.4\u00b0(0.12), 59.2\u00b0(0.09), 59.7\u00b0(0.13), 61.2\u00b0(0.19), 69.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117068", "output": "5.18 7.83 5.36\n90 90 90\nLa 0.989 0.251 0.040\nLa 0.489 0.751 0.460\nMg 0.533 0.246 0.559\nMg 0.033 0.746 0.941\nFe 0.502 0.503 0.993\nFe 0.002 0.002 0.507\nCu 0.497 0.000 0.005\nCu 0.997 0.500 0.495\nO 0.769 0.064 0.761\nO 0.269 0.564 0.739\nO 0.427 0.275 0.950\nO 0.927 0.775 0.550\nO 0.698 0.056 0.307\nO 0.139 0.223 0.485\nO 0.681 0.438 0.294\nO 0.181 0.938 0.206\nO 0.264 0.944 0.738\nO 0.639 0.723 0.015\nO 0.198 0.556 0.193\nO 0.764 0.444 0.762"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SBr.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.23), 18.7\u00b0(0.17), 24.1\u00b0(0.21), 26.4\u00b0(0.88), 28.9\u00b0(0.61), 29.9\u00b0(0.52), 30.9\u00b0(0.43), 33.2\u00b0(1.0), 34.8\u00b0(0.35), 45.3\u00b0(0.14), 46.7\u00b0(0.19), 48.4\u00b0(0.2), 50.9\u00b0(0.14), 52.2\u00b0(0.15), 53.4\u00b0(0.15), 53.8\u00b0(0.14), 54.8\u00b0(0.13), 55.6\u00b0(0.11), 58.3\u00b0(0.14), 59.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138356", "output": "6.47 4.02 6.33\n112 83 56\nS 0.373 0.293 0.288\nS 0.274 0.838 0.571\nBr 0.035 0.008 0.973\nBr 0.679 0.683 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNb.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.2), 33.1\u00b0(1.0), 40.9\u00b0(0.07), 47.6\u00b0(0.17), 53.6\u00b0(0.09), 59.2\u00b0(0.37), 69.5\u00b0(0.1), 79.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129359", "output": "3.82 3.82 3.82\n90 90 90\nK 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 33.0\u00b0(0.35), 47.4\u00b0(0.48), 56.3\u00b0(0.45), 59.0\u00b0(0.11), 69.3\u00b0(0.08), 76.6\u00b0(0.2), 79.0\u00b0(0.14), 88.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152637", "output": "5.42 5.42 5.42\n90 90 90\nU 0.000 0.000 0.000\nU 0.500 0.000 0.500\nU 0.000 0.500 0.500\nU 0.500 0.500 0.000\nO 0.250 0.250 0.250\nO 0.250 0.750 0.750\nO 0.750 0.750 0.250\nO 0.750 0.250 0.750\nO 0.750 0.750 0.750\nO 0.750 0.250 0.250\nO 0.250 0.250 0.750\nO 0.250 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPH2O5.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 19.1\u00b0(0.18), 22.0\u00b0(0.13), 24.5\u00b0(0.07), 27.0\u00b0(0.31), 31.1\u00b0(0.21), 33.4\u00b0(0.47), 38.4\u00b0(0.12), 42.2\u00b0(0.13), 43.4\u00b0(0.06), 44.9\u00b0(0.05), 50.3\u00b0(0.05), 51.6\u00b0(0.08), 52.9\u00b0(0.05), 56.3\u00b0(0.08), 56.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42689", "output": "4.69 5.74 7.95\n90 90 90\nLi 0.089 0.000 0.449\nLi 0.589 0.500 0.551\nMn 0.028 0.000 0.978\nMn 0.528 0.500 0.022\nP 0.594 0.000 0.236\nP 0.094 0.500 0.764\nH 0.067 0.636 0.213\nH 0.567 0.864 0.787\nH 0.567 0.136 0.787\nH 0.067 0.364 0.213\nO 0.222 0.715 0.861\nO 0.264 0.000 0.223\nO 0.688 0.000 0.420\nO 0.695 0.000 0.785\nO 0.722 0.215 0.139\nO 0.222 0.285 0.861\nO 0.195 0.500 0.215\nO 0.188 0.500 0.580\nO 0.764 0.500 0.777\nO 0.722 0.785 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi3Se4Br.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.24), 18.8\u00b0(0.26), 21.9\u00b0(0.17), 22.8\u00b0(0.1), 23.6\u00b0(0.28), 24.3\u00b0(0.09), 27.2\u00b0(0.46), 28.7\u00b0(0.24), 29.7\u00b0(0.4), 30.6\u00b0(1.0), 32.2\u00b0(0.27), 33.8\u00b0(0.22), 34.6\u00b0(0.19), 37.8\u00b0(0.14), 38.4\u00b0(0.13), 43.4\u00b0(0.17), 44.0\u00b0(0.34), 45.2\u00b0(0.19), 46.3\u00b0(0.11), 46.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13061", "output": "4.12 10.62 12.14\n114 90 101\nBi 0.090 0.180 0.966\nBi 0.910 0.820 0.034\nBi 0.674 0.347 0.738\nBi 0.326 0.653 0.262\nBi 0.149 0.297 0.410\nBi 0.851 0.703 0.590\nSe 0.418 0.836 0.511\nSe 0.582 0.164 0.489\nSe 0.690 0.379 0.024\nSe 0.310 0.621 0.976\nSe 0.075 0.149 0.727\nSe 0.925 0.851 0.273\nSe 0.254 0.509 0.644\nSe 0.746 0.491 0.356\nBr 0.455 0.910 0.835\nBr 0.545 0.090 0.165"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTiMoOs.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.21), 40.3\u00b0(1.0), 58.3\u00b0(0.16), 73.3\u00b0(0.33), 87.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192589", "output": "4.48 4.48 4.48\n60 59 59\nMo 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nOs -0.000 -0.000 -0.000\nTa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VO2F.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.31), 15.4\u00b0(0.81), 23.4\u00b0(0.41), 29.6\u00b0(0.14), 31.1\u00b0(0.1), 31.9\u00b0(0.09), 34.8\u00b0(0.19), 39.3\u00b0(0.14), 43.2\u00b0(0.06), 43.9\u00b0(1.0), 48.6\u00b0(0.06), 54.0\u00b0(0.06), 59.8\u00b0(0.07), 62.9\u00b0(0.11), 63.9\u00b0(0.26), 64.7\u00b0(0.11), 81.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48124", "output": "2.88 5.91 6.50\n77 77 89\nLi 0.001 0.516 -0.002\nLi 0.332 0.650 0.335\nLi 0.665 0.357 0.669\nLi 0.668 0.810 0.664\nV 0.993 0.987 0.015\nV 0.341 0.180 0.319\nO 0.500 0.239 -0.000\nO 0.504 0.767 0.991\nO 0.829 0.400 0.342\nO 0.833 0.927 0.334\nF 0.167 0.083 0.667\nF 0.167 0.583 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.13), 31.1\u00b0(0.32), 36.6\u00b0(1.0), 38.3\u00b0(0.09), 44.6\u00b0(0.2), 59.0\u00b0(0.33), 64.8\u00b0(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169228", "output": "5.75 5.75 5.75\n59 60 60\nFe 0.500 0.500 -0.000\nFe -0.000 0.500 -0.000\nFe 0.125 0.125 0.625\nFe 0.500 0.000 0.000\nFe 0.500 0.500 0.500\nFe 0.875 0.875 0.375\nO 0.261 0.261 0.216\nO 0.738 0.739 0.784\nO 0.261 0.716 0.761\nO 0.738 0.284 0.239\nO 0.284 0.738 0.238\nO 0.739 0.738 0.238\nO 0.261 0.261 0.761\nO 0.716 0.261 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdP12Os4.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.46), 31.0\u00b0(1.0), 34.7\u00b0(0.16), 38.2\u00b0(0.19), 44.4\u00b0(0.17), 49.9\u00b0(0.37), 55.1\u00b0(0.53), 73.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144559", "output": "7.07 7.07 7.07\n109 109 109\nNd 0.000 0.000 0.000\nP 0.143 0.356 0.499\nP 0.857 0.644 0.501\nP 0.143 0.644 0.787\nP 0.857 0.356 0.213\nP 0.501 0.857 0.644\nP 0.499 0.143 0.356\nP 0.213 0.857 0.356\nP 0.356 0.499 0.143\nP 0.644 0.501 0.857\nP 0.644 0.787 0.143\nP 0.356 0.213 0.857\nP 0.787 0.143 0.644\nOs -0.000 0.500 -0.000\nOs 0.000 0.000 0.500\nOs 0.500 0.000 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3In.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.23), 33.0\u00b0(0.26), 35.2\u00b0(1.0), 45.9\u00b0(0.16), 55.0\u00b0(0.19), 60.4\u00b0(0.22), 65.7\u00b0(0.22), 67.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172246", "output": "6.68 6.68 5.42\n89 90 120\nLu 0.831 0.169 0.750\nLu 0.337 0.169 0.750\nLu 0.831 0.663 0.750\nLu 0.169 0.831 0.250\nLu 0.663 0.831 0.250\nLu 0.169 0.337 0.250\nIn 0.667 0.333 0.250\nIn 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2CdIn.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 47.6\u00b0(0.19), 59.2\u00b0(0.41), 69.6\u00b0(0.12), 79.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79877", "output": "5.41 5.41 5.41\n60 60 60\nPm 0.500 0.500 0.500\nPm 0.000 0.000 0.000\nCd 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg3.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 49.2\u00b0(0.15), 61.2\u00b0(0.3), 72.1\u00b0(0.09), 82.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100870", "output": "5.24 5.24 5.24\n60 60 60\nCa 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nMg 0.250 0.250 0.250\nMg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HPbI3.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.9), 19.6\u00b0(0.48), 20.3\u00b0(0.16), 24.1\u00b0(0.43), 24.5\u00b0(0.36), 28.3\u00b0(0.75), 28.6\u00b0(1.0), 29.0\u00b0(0.52), 29.6\u00b0(0.58), 30.6\u00b0(0.3), 31.6\u00b0(0.42), 32.8\u00b0(0.17), 37.8\u00b0(0.4), 38.3\u00b0(0.58), 39.2\u00b0(0.14), 41.9\u00b0(0.35), 48.4\u00b0(0.52), 50.4\u00b0(0.17), 51.1\u00b0(0.14), 57.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92265", "output": "4.31 6.32 9.11\n77 88 48\nH 0.236 -0.067 -0.060\nPb 0.491 0.487 0.460\nI 0.090 0.359 0.723\nI 0.256 0.668 0.037\nI 0.407 0.059 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuS.\nThe XRD pattern shows main peaks at: 27.6\u00b0(1.0), 32.0\u00b0(0.91), 45.9\u00b0(0.62), 54.4\u00b0(0.47), 57.0\u00b0(0.24), 66.9\u00b0(0.11), 76.0\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20387", "output": "3.96 3.96 3.96\n60 60 59\nPu 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Tl2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.56), 23.4\u00b0(0.52), 25.0\u00b0(0.54), 26.6\u00b0(1.0), 33.3\u00b0(0.88), 34.5\u00b0(0.45), 35.6\u00b0(0.78), 37.9\u00b0(0.24), 42.1\u00b0(0.27), 47.8\u00b0(0.37), 49.6\u00b0(0.61), 51.3\u00b0(0.18), 53.9\u00b0(0.11), 55.5\u00b0(0.28), 60.3\u00b0(0.18), 61.0\u00b0(0.17), 62.5\u00b0(0.19), 71.3\u00b0(0.22), 79.7\u00b0(0.14), 81.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156140", "output": "8.08 8.08 8.08\n141 141 56\nBa 0.000 0.000 0.000\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nTl 0.398 0.398 -0.000\nTl 0.602 0.602 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn5O3F5.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.83), 19.9\u00b0(0.19), 28.2\u00b0(0.11), 33.3\u00b0(1.0), 34.8\u00b0(0.2), 40.5\u00b0(0.98), 44.7\u00b0(0.11), 53.4\u00b0(0.34), 58.3\u00b0(0.48), 58.9\u00b0(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46693", "output": "6.27 6.27 6.27\n60 60 60\nMn 0.371 0.371 0.371\nMn 0.381 0.381 0.886\nMn 0.381 0.886 0.381\nMn 0.886 0.381 0.381\nMn 0.979 0.979 0.979\nO 0.131 0.592 0.131\nO 0.131 0.131 0.592\nO 0.592 0.131 0.131\nF 0.122 0.122 0.122\nF 0.183 0.611 0.611\nF 0.611 0.611 0.183\nF 0.611 0.183 0.611\nF 0.619 0.619 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScNi2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.23), 32.3\u00b0(0.12), 36.1\u00b0(0.51), 37.1\u00b0(1.0), 40.6\u00b0(0.07), 49.2\u00b0(0.07), 52.0\u00b0(0.17), 55.0\u00b0(0.08), 65.7\u00b0(0.32), 67.6\u00b0(0.16), 76.7\u00b0(0.06), 79.1\u00b0(0.11), 87.8\u00b0(0.08), 88.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65362", "output": "4.97 4.97 3.34\n90 90 90\nBa 0.000 0.000 0.500\nSc 0.500 0.500 0.500\nNi 0.500 0.000 0.000\nNi 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSr3.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.05), 26.1\u00b0(1.0), 37.3\u00b0(0.21), 46.1\u00b0(0.44), 53.8\u00b0(0.14), 60.8\u00b0(0.17), 73.5\u00b0(0.22), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39206", "output": "6.82 6.82 6.82\n60 60 60\nK 0.750 0.750 0.750\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nSr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.49), 23.9\u00b0(0.44), 26.7\u00b0(1.0), 29.3\u00b0(0.25), 36.1\u00b0(0.65), 38.1\u00b0(0.38), 40.0\u00b0(0.11), 45.5\u00b0(0.49), 53.6\u00b0(0.11), 54.9\u00b0(0.12), 56.6\u00b0(0.15), 60.8\u00b0(0.12), 62.1\u00b0(0.17), 63.6\u00b0(0.12), 67.5\u00b0(0.22), 69.1\u00b0(0.07), 74.0\u00b0(0.08), 75.5\u00b0(0.05), 76.6\u00b0(0.05), 82.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133962", "output": "3.34 3.34 7.44\n90 90 90\nBa 0.000 0.000 0.314\nTi 0.000 0.000 0.760\nO 0.000 0.000 -0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAlCu4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.07), 29.6\u00b0(0.72), 33.9\u00b0(0.25), 39.4\u00b0(0.52), 40.9\u00b0(1.0), 45.2\u00b0(0.26), 45.6\u00b0(0.09), 58.1\u00b0(0.2), 61.5\u00b0(0.27), 65.4\u00b0(0.21), 71.4\u00b0(0.18), 80.5\u00b0(0.13), 88.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171623", "output": "4.01 5.29 5.29\n59 90 90\nNd 0.000 1.000 0.000\nAl -0.000 0.333 0.333\nCu -0.000 0.667 0.667\nCu 0.500 0.501 0.501\nCu 0.500 0.501 0.998\nCu 0.500 0.998 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VOF5.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.38), 20.5\u00b0(1.0), 28.2\u00b0(0.34), 30.0\u00b0(0.14), 45.5\u00b0(0.24), 48.1\u00b0(0.22), 62.3\u00b0(0.07), 64.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46898", "output": "5.37 5.37 5.37\n112 71 72\nLi 0.507 0.244 0.751\nLi 0.507 0.742 0.249\nV 0.008 -0.008 -0.000\nO 0.266 0.734 0.000\nF 0.281 0.020 0.700\nF 0.680 0.020 0.300\nF 0.957 0.338 0.295\nF 0.957 0.749 0.705\nF 0.678 0.322 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2P2O7.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.14), 28.6\u00b0(0.53), 29.2\u00b0(1.0), 31.0\u00b0(0.64), 34.5\u00b0(0.23), 34.8\u00b0(0.21), 41.7\u00b0(0.24), 43.4\u00b0(0.07), 44.4\u00b0(0.17), 45.1\u00b0(0.08), 47.4\u00b0(0.07), 50.2\u00b0(0.15), 53.4\u00b0(0.12), 54.3\u00b0(0.08), 54.8\u00b0(0.1), 56.9\u00b0(0.28), 61.1\u00b0(0.13), 63.4\u00b0(0.06), 65.8\u00b0(0.09), 71.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45937", "output": "5.38 5.38 4.49\n83 96 75\nV 0.312 0.312 0.500\nV 0.688 0.688 0.500\nP 0.220 0.780 0.911\nP 0.780 0.220 0.089\nO 0.383 0.918 0.727\nO 0.082 0.617 0.727\nO 0.372 0.628 0.217\nO 0.628 0.372 0.783\nO 0.000 0.000 0.000\nO 0.617 0.082 0.273\nO 0.918 0.383 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As5Ru.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.09), 24.6\u00b0(0.12), 32.9\u00b0(1.0), 44.0\u00b0(0.35), 50.2\u00b0(0.32), 51.1\u00b0(0.12), 56.6\u00b0(0.07), 61.3\u00b0(0.17), 68.9\u00b0(0.09), 83.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130289", "output": "3.64 3.64 10.86\n90 90 120\nAs 0.000 0.000 0.797\nAs 0.000 0.000 0.220\nAs 0.667 0.333 0.085\nAs 0.667 0.333 0.562\nAs 0.333 0.667 0.433\nRu 0.333 0.667 0.902"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CrH2F8.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.68), 20.7\u00b0(0.6), 22.4\u00b0(0.18), 25.2\u00b0(0.11), 26.7\u00b0(0.33), 29.0\u00b0(1.0), 34.0\u00b0(0.1), 35.2\u00b0(0.42), 38.4\u00b0(0.16), 42.1\u00b0(0.13), 43.4\u00b0(0.44), 43.7\u00b0(0.43), 45.0\u00b0(0.4), 45.8\u00b0(0.16), 48.3\u00b0(0.12), 53.8\u00b0(0.28), 55.1\u00b0(0.33), 56.4\u00b0(0.19), 57.1\u00b0(0.17), 63.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39190", "output": "5.39 5.41 5.41\n94 106 106\nNa 0.500 0.735 0.265\nNa 0.500 0.265 0.735\nCr 0.000 0.000 0.000\nH 0.781 0.344 0.344\nH 0.219 0.656 0.656\nF 0.777 0.674 0.001\nF 0.777 0.141 0.141\nF 0.223 0.999 0.326\nF 0.733 0.459 0.459\nF 0.267 0.541 0.541\nF 0.777 0.001 0.674\nF 0.223 0.859 0.859\nF 0.223 0.326 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAl.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.32), 29.3\u00b0(1.0), 36.1\u00b0(0.1), 41.9\u00b0(0.18), 47.1\u00b0(0.13), 52.0\u00b0(0.36), 60.8\u00b0(0.12), 64.9\u00b0(0.07), 68.9\u00b0(0.16), 84.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38364", "output": "4.31 4.31 4.31\n90 90 90\nRb 0.500 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2GaCuF6.\nThe XRD pattern shows main peaks at: 30.2\u00b0(1.0), 37.2\u00b0(0.1), 43.2\u00b0(0.4), 53.6\u00b0(0.35), 62.8\u00b0(0.25), 71.3\u00b0(0.16), 79.3\u00b0(0.08), 87.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105000", "output": "5.92 5.92 5.92\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nF 0.768 0.232 0.232\nF 0.232 0.232 0.768\nF 0.232 0.768 0.768\nF 0.232 0.768 0.232\nF 0.768 0.232 0.768\nF 0.768 0.768 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSnPt.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.07), 25.3\u00b0(0.13), 31.8\u00b0(0.43), 33.1\u00b0(1.0), 35.4\u00b0(0.08), 38.7\u00b0(0.6), 39.1\u00b0(0.41), 43.2\u00b0(0.1), 46.1\u00b0(0.14), 47.7\u00b0(0.06), 49.6\u00b0(0.06), 52.0\u00b0(0.18), 55.9\u00b0(0.18), 58.4\u00b0(0.07), 62.9\u00b0(0.23), 67.0\u00b0(0.13), 70.5\u00b0(0.11), 71.3\u00b0(0.14), 72.5\u00b0(0.07), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153888", "output": "4.61 7.35 8.10\n90 90 90\nSm 0.250 0.011 0.305\nSm 0.750 0.489 0.805\nSm 0.750 0.989 0.695\nSm 0.250 0.511 0.195\nSn 0.250 0.177 0.916\nSn 0.750 0.323 0.416\nSn 0.750 0.823 0.084\nSn 0.250 0.677 0.584\nPt 0.250 0.284 0.591\nPt 0.750 0.216 0.091\nPt 0.750 0.716 0.409\nPt 0.250 0.784 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta6TiC3S6.\nThe XRD pattern shows main peaks at: 10.2\u00b0(1.0), 31.3\u00b0(0.39), 34.1\u00b0(0.38), 35.7\u00b0(0.43), 39.7\u00b0(0.28), 42.0\u00b0(0.49), 55.3\u00b0(0.25), 56.2\u00b0(0.13), 71.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145733", "output": "5.75 5.75 8.84\n83 83 119\nTa 0.457 0.789 0.632\nTa 0.122 0.122 0.630\nTa 0.789 0.457 0.632\nTa 0.543 0.211 0.368\nTa 0.211 0.543 0.368\nTa 0.878 0.878 0.370\nTi 0.000 0.000 0.000\nC 0.500 0.500 0.500\nC 0.168 0.832 0.500\nC 0.832 0.168 0.500\nS 0.607 0.942 0.174\nS 0.278 0.278 0.173\nS 0.942 0.607 0.174\nS 0.393 0.058 0.826\nS 0.058 0.393 0.826\nS 0.722 0.722 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGeIr.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.9), 30.0\u00b0(0.28), 43.0\u00b0(1.0), 50.9\u00b0(0.48), 53.3\u00b0(0.08), 62.4\u00b0(0.15), 68.8\u00b0(0.19), 70.8\u00b0(0.1), 78.8\u00b0(0.33), 84.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178877", "output": "4.21 4.21 4.21\n60 60 60\nMg 0.250 0.250 0.250\nGe 0.000 0.000 0.000\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UFeC2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.55), 32.1\u00b0(0.63), 36.9\u00b0(1.0), 38.9\u00b0(0.3), 46.1\u00b0(0.27), 46.9\u00b0(0.09), 59.6\u00b0(0.05), 60.4\u00b0(0.48), 67.2\u00b0(0.09), 69.4\u00b0(0.16), 76.4\u00b0(0.12), 78.5\u00b0(0.11), 79.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14020", "output": "5.57 5.57 5.01\n123 123 90\nU 0.750 0.250 0.500\nU 0.500 0.500 0.000\nFe 0.000 0.000 0.000\nFe 0.250 0.750 0.500\nC 0.951 0.875 0.250\nC 0.625 0.049 0.750\nC 0.299 0.375 0.250\nC 0.125 0.701 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2P2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.19), 31.8\u00b0(1.0), 41.1\u00b0(0.56), 44.5\u00b0(0.09), 49.9\u00b0(0.4), 53.5\u00b0(0.16), 60.4\u00b0(0.15), 66.5\u00b0(0.12), 69.1\u00b0(0.12), 76.2\u00b0(0.06), 82.1\u00b0(0.14), 85.1\u00b0(0.08), 87.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189510", "output": "3.65 3.65 6.11\n90 90 120\nSc 0.000 -0.000 0.000\nP 0.333 0.667 0.273\nP 0.667 0.333 0.727\nBe 0.333 0.667 0.640\nBe 0.667 0.333 0.360"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Tl.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.48), 19.6\u00b0(0.27), 27.8\u00b0(1.0), 32.8\u00b0(0.3), 34.3\u00b0(0.09), 39.8\u00b0(0.18), 43.5\u00b0(0.16), 44.7\u00b0(0.14), 49.2\u00b0(0.39), 52.4\u00b0(0.12), 57.5\u00b0(0.13), 60.4\u00b0(0.12), 61.3\u00b0(0.07), 65.1\u00b0(0.16), 74.8\u00b0(0.07), 79.0\u00b0(0.19), 81.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38169", "output": "6.41 6.41 6.41\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHfO.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.3), 24.0\u00b0(0.52), 27.9\u00b0(1.0), 30.5\u00b0(0.13), 37.1\u00b0(0.71), 39.9\u00b0(0.39), 41.8\u00b0(0.07), 46.4\u00b0(0.09), 47.1\u00b0(0.37), 49.1\u00b0(0.09), 55.0\u00b0(0.05), 57.4\u00b0(0.24), 63.4\u00b0(0.15), 65.3\u00b0(0.18), 70.6\u00b0(0.22), 79.1\u00b0(0.09), 85.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135101", "output": "3.20 3.20 7.43\n90 90 90\nY 0.000 0.000 0.551\nHf 0.000 0.000 0.023\nO 0.000 0.000 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2NbCd.\nThe XRD pattern shows main peaks at: 36.2\u00b0(0.49), 36.7\u00b0(1.0), 52.1\u00b0(0.17), 53.6\u00b0(0.08), 65.4\u00b0(0.33), 66.4\u00b0(0.16), 76.7\u00b0(0.06), 78.0\u00b0(0.1), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187056", "output": "3.51 3.51 6.84\n90 90 90\nNb 0.500 0.500 0.000\nZr -0.000 0.000 0.768\nZr 0.000 -0.000 0.232\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgN.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.98), 36.1\u00b0(0.25), 52.0\u00b0(1.0), 61.8\u00b0(0.31), 64.9\u00b0(0.08), 76.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31185", "output": "3.52 3.52 3.52\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WOF4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.4), 19.2\u00b0(1.0), 21.2\u00b0(0.48), 21.7\u00b0(0.57), 24.1\u00b0(0.58), 25.7\u00b0(0.27), 28.4\u00b0(0.28), 28.9\u00b0(0.28), 33.0\u00b0(0.32), 34.5\u00b0(0.08), 35.4\u00b0(0.18), 36.4\u00b0(0.16), 37.1\u00b0(0.15), 41.6\u00b0(0.15), 42.9\u00b0(0.13), 43.4\u00b0(0.13), 44.8\u00b0(0.21), 45.4\u00b0(0.21), 49.3\u00b0(0.1), 65.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116828", "output": "4.94 5.76 6.39\n100 96 104\nW 0.850 0.245 0.776\nW 0.150 0.755 0.224\nO 0.603 -0.034 0.714\nO 0.397 0.034 0.286\nF 0.173 0.163 0.891\nF 0.178 0.639 0.921\nF 0.628 0.449 0.713\nF 0.995 0.257 0.521\nF 0.005 0.743 0.479\nF 0.372 0.551 0.287\nF 0.822 0.361 0.079\nF 0.827 0.837 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBePb.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.84), 28.6\u00b0(0.25), 33.9\u00b0(0.38), 36.9\u00b0(1.0), 43.5\u00b0(0.13), 44.9\u00b0(0.5), 56.3\u00b0(0.19), 60.7\u00b0(0.15), 62.6\u00b0(0.11), 68.4\u00b0(0.13), 70.0\u00b0(0.16), 73.2\u00b0(0.14), 77.6\u00b0(0.14), 78.6\u00b0(0.1), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66930", "output": "3.05 3.05 6.24\n90 90 119\nMn 0.667 0.333 0.291\nBe 0.000 0.000 0.060\nPb 0.333 0.667 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2HfTiO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.27), 22.1\u00b0(0.06), 31.6\u00b0(1.0), 37.1\u00b0(0.08), 45.1\u00b0(0.27), 56.2\u00b0(0.29), 65.9\u00b0(0.17), 74.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106738", "output": "5.66 5.66 5.70\n59 59 60\nSr 0.751 0.751 0.245\nSr 0.249 0.249 0.755\nHf -0.000 -0.000 0.500\nTi 0.500 0.500 0.000\nO 0.286 0.775 0.213\nO 0.225 0.714 0.787\nO 0.714 0.225 0.787\nO 0.775 0.286 0.213\nO 0.256 0.256 0.302\nO 0.744 0.744 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBrO2.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 34.8\u00b0(0.84), 36.0\u00b0(0.37), 50.0\u00b0(0.29), 50.9\u00b0(0.54), 59.6\u00b0(0.34), 61.2\u00b0(0.16), 63.1\u00b0(0.27), 73.4\u00b0(0.09), 81.5\u00b0(0.07), 82.9\u00b0(0.13), 83.9\u00b0(0.12), 84.6\u00b0(0.11), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180398", "output": "3.65 3.65 4.99\n90 90 90\nSr 0.500 0.500 0.503\nBr 0.000 0.000 0.002\nO 0.000 0.000 0.502\nO 0.500 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2HgAu.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 26.4\u00b0(0.66), 30.2\u00b0(0.47), 30.5\u00b0(0.41), 33.9\u00b0(0.72), 37.3\u00b0(0.46), 40.6\u00b0(0.42), 46.1\u00b0(0.56), 51.6\u00b0(0.21), 54.1\u00b0(0.17), 56.8\u00b0(0.07), 61.0\u00b0(0.26), 63.5\u00b0(0.11), 64.9\u00b0(0.05), 71.4\u00b0(0.08), 73.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81491", "output": "11.83 6.96 6.96\n23 31 31\nCa 0.766 -0.000 -0.000\nCa 0.234 0.000 0.000\nHg 0.500 0.000 -0.000\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 38.2\u00b0(0.51), 55.1\u00b0(0.34), 65.7\u00b0(0.41), 69.0\u00b0(0.11), 81.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25211", "output": "3.33 3.33 5.77\n73 73 59\nCe 0.750 0.250 0.250\nCe 0.250 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CClO2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.08), 25.5\u00b0(0.13), 30.1\u00b0(1.0), 36.4\u00b0(0.51), 48.1\u00b0(0.05), 52.5\u00b0(0.13), 61.7\u00b0(0.21), 71.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117880", "output": "3.49 3.49 5.67\n90 90 90\nC 0.500 0.500 0.597\nCl 0.000 0.000 0.167\nO 0.000 0.000 0.446\nO 0.500 0.500 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrPm3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.08), 29.2\u00b0(0.44), 30.4\u00b0(0.34), 32.1\u00b0(1.0), 36.5\u00b0(0.25), 42.0\u00b0(0.05), 48.2\u00b0(0.11), 49.9\u00b0(0.27), 58.9\u00b0(0.06), 59.6\u00b0(0.32), 60.6\u00b0(0.17), 82.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129427", "output": "3.65 3.65 11.75\n90 90 119\nPr 0.000 0.000 0.000\nPm 0.667 0.333 0.748\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Fe2Co2O8.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 37.2\u00b0(0.32), 39.2\u00b0(0.13), 45.3\u00b0(0.85), 65.8\u00b0(0.18), 66.1\u00b0(0.19), 66.6\u00b0(0.09), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139828", "output": "5.68 5.68 5.70\n59 59 59\nLi 0.500 -0.000 -0.000\nLi -0.000 0.500 -0.000\nLi 0.500 0.500 -0.000\nFe 0.500 -0.000 0.500\nFe 0.000 0.500 0.500\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nO 0.784 0.240 0.741\nO 0.237 0.237 0.743\nO 0.760 0.216 0.259\nO 0.241 0.241 0.276\nO 0.759 0.759 0.724\nO 0.240 0.784 0.741\nO 0.763 0.763 0.257\nO 0.216 0.760 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyZnRh.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.06), 24.7\u00b0(0.06), 28.0\u00b0(0.11), 34.0\u00b0(0.77), 36.0\u00b0(1.0), 40.3\u00b0(0.3), 42.4\u00b0(0.28), 45.2\u00b0(0.5), 52.3\u00b0(0.14), 54.2\u00b0(0.06), 57.7\u00b0(0.07), 58.8\u00b0(0.14), 62.8\u00b0(0.05), 65.8\u00b0(0.2), 73.2\u00b0(0.12), 75.5\u00b0(0.09), 76.1\u00b0(0.06), 77.3\u00b0(0.1), 81.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151984", "output": "4.02 6.92 8.10\n90 90 90\nDy 0.250 0.039 0.316\nDy 0.750 0.461 0.816\nDy 0.750 0.961 0.684\nDy 0.250 0.539 0.184\nZn 0.250 0.637 0.565\nZn 0.750 0.863 0.065\nZn 0.750 0.363 0.435\nZn 0.250 0.137 0.935\nRh 0.250 0.254 0.622\nRh 0.750 0.246 0.122\nRh 0.750 0.746 0.378\nRh 0.250 0.754 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaBi2.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.23), 24.6\u00b0(0.4), 25.4\u00b0(0.35), 28.8\u00b0(0.66), 31.5\u00b0(0.16), 32.2\u00b0(1.0), 38.5\u00b0(0.09), 39.4\u00b0(0.45), 43.5\u00b0(0.11), 46.3\u00b0(0.21), 47.0\u00b0(0.27), 47.5\u00b0(0.14), 50.6\u00b0(0.08), 51.3\u00b0(0.08), 56.9\u00b0(0.17), 62.3\u00b0(0.18), 62.9\u00b0(0.13), 65.0\u00b0(0.14), 66.9\u00b0(0.25), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90622", "output": "4.58 4.58 10.86\n90 90 90\nLi 0.750 0.250 0.000\nLi 0.250 0.750 0.000\nLa 0.750 0.750 0.256\nLa 0.250 0.250 0.744\nBi 0.750 0.750 0.842\nBi 0.250 0.250 0.158\nBi 0.750 0.250 0.500\nBi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYZrS4.\nThe XRD pattern shows main peaks at: 13.5\u00b0(1.0), 27.2\u00b0(0.29), 28.4\u00b0(0.07), 32.4\u00b0(0.77), 32.9\u00b0(0.35), 35.4\u00b0(0.12), 42.0\u00b0(0.14), 46.0\u00b0(0.3), 47.2\u00b0(0.13), 47.7\u00b0(0.25), 49.7\u00b0(0.07), 56.1\u00b0(0.06), 58.7\u00b0(0.19), 67.9\u00b0(0.08), 76.2\u00b0(0.09), 78.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100366", "output": "3.85 6.59 6.90\n71 90 90\nNa 0.000 0.500 0.500\nY 0.500 0.500 0.000\nZr 0.000 0.000 0.000\nS 0.500 0.776 0.225\nS 0.000 0.243 0.224\nS 0.500 0.224 0.775\nS 0.000 0.757 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.51), 26.3\u00b0(1.0), 28.4\u00b0(0.83), 29.7\u00b0(0.52), 32.5\u00b0(0.63), 39.0\u00b0(0.38), 42.2\u00b0(0.86), 50.4\u00b0(0.17), 51.6\u00b0(0.14), 52.4\u00b0(0.11), 54.2\u00b0(0.16), 77.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22638", "output": "13.97 13.97 13.97\n17 17 17\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nI 0.209 0.209 0.209\nI 0.625 0.625 0.625\nI 0.791 0.791 0.791\nI 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 47.4\u00b0(0.39), 51.2\u00b0(0.14), 69.3\u00b0(0.12), 72.4\u00b0(0.18), 84.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191653", "output": "2.71 2.71 7.13\n90 90 90\nZn 0.250 0.250 0.639\nZn 0.750 0.750 0.361\nCu 0.250 0.250 0.118\nCu 0.750 0.750 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTe2.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 34.4\u00b0(0.67), 39.9\u00b0(0.05), 47.2\u00b0(0.38), 51.6\u00b0(0.14), 53.7\u00b0(0.38), 57.7\u00b0(0.09), 67.1\u00b0(0.2), 68.9\u00b0(0.08), 77.6\u00b0(0.09), 81.0\u00b0(0.15), 82.7\u00b0(0.1), 86.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23696", "output": "6.39 6.39 6.39\n90 90 90\nMn 0.000 0.000 0.000\nMn 0.500 0.000 0.500\nMn 0.500 0.500 0.000\nMn 0.000 0.500 0.500\nTe 0.366 0.366 0.366\nTe 0.134 0.634 0.866\nTe 0.866 0.134 0.634\nTe 0.634 0.866 0.134\nTe 0.634 0.634 0.634\nTe 0.866 0.366 0.134\nTe 0.134 0.866 0.366\nTe 0.366 0.134 0.866"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2TlCd.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 49.3\u00b0(0.18), 61.5\u00b0(0.37), 72.3\u00b0(0.11), 82.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38895", "output": "5.23 5.23 5.23\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nTl 0.750 0.750 0.750\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNi3.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.1), 35.6\u00b0(0.09), 44.0\u00b0(1.0), 51.2\u00b0(0.46), 75.4\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11968", "output": "3.57 3.57 3.57\n90 90 90\nAl 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSeO3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.28), 30.9\u00b0(1.0), 33.3\u00b0(0.18), 44.2\u00b0(0.25), 51.7\u00b0(0.25), 53.4\u00b0(0.12), 56.5\u00b0(0.08), 58.0\u00b0(0.18), 64.4\u00b0(0.11), 73.1\u00b0(0.06), 85.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45365", "output": "5.38 6.32 8.18\n90 90 90\nCd 0.000 0.000 0.500\nCd 0.500 0.500 0.500\nCd 0.500 0.500 0.000\nCd 0.000 0.000 0.000\nSe 0.484 0.975 0.750\nSe 0.984 0.525 0.250\nSe 0.016 0.475 0.750\nSe 0.516 0.025 0.250\nO 0.703 0.407 0.750\nO 0.203 0.093 0.250\nO 0.634 0.173 0.087\nO 0.134 0.327 0.913\nO 0.866 0.673 0.413\nO 0.134 0.327 0.587\nO 0.366 0.827 0.913\nO 0.866 0.673 0.087\nO 0.297 0.593 0.250\nO 0.634 0.173 0.413\nO 0.366 0.827 0.587\nO 0.797 0.907 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb5P4Pd4.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.26), 34.3\u00b0(0.17), 35.6\u00b0(0.22), 36.4\u00b0(0.07), 38.5\u00b0(0.17), 39.6\u00b0(1.0), 43.4\u00b0(0.19), 44.1\u00b0(0.29), 49.3\u00b0(0.06), 49.8\u00b0(0.18), 61.9\u00b0(0.06), 62.8\u00b0(0.06), 68.7\u00b0(0.15), 70.4\u00b0(0.23), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172938", "output": "3.66 7.62 7.62\n86 76 76\nNb 0.378 0.310 0.934\nNb 0.622 0.690 0.066\nNb 0.000 0.000 -0.000\nNb 0.688 0.934 0.690\nNb 0.312 0.066 0.310\nP 0.940 0.817 0.303\nP 0.060 0.183 0.697\nP 0.243 0.697 0.817\nP 0.757 0.303 0.183\nPd 0.596 0.289 0.519\nPd 0.115 0.481 0.289\nPd 0.404 0.711 0.481\nPd 0.885 0.519 0.711"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNi2O4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.23), 28.9\u00b0(0.26), 29.5\u00b0(0.54), 34.3\u00b0(0.7), 34.7\u00b0(1.0), 35.0\u00b0(0.67), 36.5\u00b0(0.09), 41.8\u00b0(0.26), 42.7\u00b0(0.11), 52.8\u00b0(0.08), 55.1\u00b0(0.32), 56.3\u00b0(0.13), 59.9\u00b0(0.17), 61.3\u00b0(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10067", "output": "6.05 6.05 6.05\n59 59 61\nCa 0.125 0.625 0.625\nCa 0.625 0.125 0.625\nNi 0.992 0.992 0.008\nNi 0.258 0.258 0.242\nNi 0.625 0.625 0.125\nNi 0.625 0.625 0.625\nO 0.399 0.399 0.338\nO 0.415 0.872 0.357\nO 0.399 0.399 0.863\nO 0.872 0.415 0.357\nO 0.378 0.835 0.893\nO 0.835 0.378 0.893\nO 0.851 0.851 0.387\nO 0.851 0.851 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeSb2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.57), 33.3\u00b0(0.22), 34.4\u00b0(1.0), 42.5\u00b0(0.24), 48.7\u00b0(0.22), 55.1\u00b0(0.1), 55.8\u00b0(0.2), 61.7\u00b0(0.23), 66.6\u00b0(0.12), 72.6\u00b0(0.3), 82.3\u00b0(0.06), 87.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68353", "output": "6.01 6.01 6.01\n138 138 59\nCa 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nSb 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Sc2O5.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.22), 30.4\u00b0(1.0), 37.5\u00b0(0.26), 43.4\u00b0(0.26), 43.8\u00b0(0.11), 48.9\u00b0(0.08), 54.0\u00b0(0.31), 63.4\u00b0(0.14), 71.6\u00b0(0.12), 75.7\u00b0(0.06), 79.9\u00b0(0.07), 87.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90535", "output": "8.27 4.17 4.17\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.500 0.000 0.000\nSc 0.261 0.500 0.500\nSc 0.739 0.500 0.500\nO 0.221 0.500 0.000\nO 0.779 0.500 0.000\nO 0.221 0.000 0.500\nO 0.779 0.000 0.500\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaOs2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.68), 41.6\u00b0(1.0), 43.5\u00b0(0.2), 48.2\u00b0(0.32), 48.7\u00b0(0.15), 55.9\u00b0(0.18), 66.9\u00b0(0.11), 70.9\u00b0(0.21), 85.4\u00b0(0.27), 86.0\u00b0(0.13), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67892", "output": "4.60 4.60 4.60\n131 131 70\nBe 0.500 0.500 0.000\nGa 0.750 0.250 0.500\nOs 0.000 0.000 0.000\nOs 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH2C3O4.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.68), 20.3\u00b0(0.09), 24.8\u00b0(1.0), 25.1\u00b0(0.48), 25.4\u00b0(0.17), 26.7\u00b0(0.38), 33.8\u00b0(0.54), 34.5\u00b0(0.33), 37.9\u00b0(0.19), 38.9\u00b0(0.34), 44.4\u00b0(0.11), 46.2\u00b0(0.09), 47.5\u00b0(0.1), 48.2\u00b0(0.11), 50.8\u00b0(0.15), 51.5\u00b0(0.1), 53.4\u00b0(0.11), 55.1\u00b0(0.18), 60.1\u00b0(0.09), 63.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103902", "output": "4.19 4.85 5.88\n78 69 64\nZn 0.476 0.072 0.397\nH 0.759 0.368 0.937\nH 0.595 0.776 0.857\nC 0.453 0.512 0.681\nC 0.532 0.572 0.897\nC 0.177 0.633 0.113\nO 0.323 0.729 0.536\nO 0.507 0.235 0.666\nO 0.119 0.415 0.258\nO 0.939 0.910 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCr3Ag2S8.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.21), 14.9\u00b0(0.97), 19.5\u00b0(0.26), 21.2\u00b0(0.26), 25.6\u00b0(0.3), 27.8\u00b0(0.2), 29.2\u00b0(0.19), 29.8\u00b0(0.81), 30.5\u00b0(0.19), 32.4\u00b0(0.24), 33.5\u00b0(0.26), 38.1\u00b0(0.2), 39.5\u00b0(0.68), 40.2\u00b0(0.54), 42.1\u00b0(1.0), 43.2\u00b0(0.35), 52.7\u00b0(0.27), 53.2\u00b0(0.53), 64.6\u00b0(0.19), 67.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113128", "output": "6.95 5.96 6.45\n85 90 90\nNb 0.500 -0.000 0.500\nCr 0.251 0.500 0.500\nCr 0.749 0.500 0.500\nCr 0.000 -0.000 0.500\nAg 0.000 0.000 0.000\nAg 0.500 0.000 0.000\nS 0.000 0.318 0.701\nS 0.500 0.329 0.718\nS 0.243 0.807 0.719\nS 0.757 0.807 0.719\nS 0.243 0.193 0.281\nS 0.757 0.193 0.281\nS 0.500 0.671 0.282\nS 0.000 0.682 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiSbBr6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.16), 16.2\u00b0(0.13), 28.2\u00b0(0.92), 32.7\u00b0(1.0), 46.9\u00b0(0.71), 55.6\u00b0(0.36), 58.3\u00b0(0.22), 68.5\u00b0(0.11), 78.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109489", "output": "7.75 7.75 7.75\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nBr 0.745 0.255 0.255\nBr 0.255 0.255 0.745\nBr 0.255 0.745 0.745\nBr 0.255 0.745 0.255\nBr 0.745 0.255 0.745\nBr 0.745 0.745 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KN3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.32), 22.5\u00b0(0.18), 27.8\u00b0(1.0), 31.6\u00b0(0.32), 32.5\u00b0(0.8), 35.6\u00b0(0.25), 36.4\u00b0(0.44), 39.9\u00b0(0.07), 45.9\u00b0(0.36), 46.6\u00b0(0.16), 48.9\u00b0(0.24), 52.3\u00b0(0.07), 55.1\u00b0(0.11), 57.4\u00b0(0.13), 60.6\u00b0(0.07), 62.9\u00b0(0.07), 68.3\u00b0(0.07), 69.9\u00b0(0.08), 70.4\u00b0(0.07), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128664", "output": "3.96 3.96 5.51\n90 90 91\nK 0.191 0.191 0.000\nN 0.655 0.458 0.500\nN 0.696 0.696 0.000\nN 0.458 0.655 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThTe3.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.25), 15.6\u00b0(0.14), 17.0\u00b0(0.08), 17.6\u00b0(0.15), 26.4\u00b0(1.0), 29.0\u00b0(0.13), 31.3\u00b0(0.26), 34.4\u00b0(0.21), 35.5\u00b0(0.44), 36.2\u00b0(0.06), 37.4\u00b0(0.24), 39.2\u00b0(0.06), 40.1\u00b0(0.08), 40.9\u00b0(0.22), 43.8\u00b0(0.05), 47.8\u00b0(0.06), 52.4\u00b0(0.08), 59.2\u00b0(0.06), 65.9\u00b0(0.09), 74.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28449", "output": "4.42 6.24 10.54\n97 90 90\nTh 0.750 0.715 0.840\nTh 0.250 0.285 0.160\nTe 0.750 0.558 0.331\nTe 0.250 0.442 0.669\nTe 0.750 0.235 0.936\nTe 0.250 0.765 0.064\nTe 0.750 0.110 0.344\nTe 0.250 0.890 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSiRh.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.33), 24.6\u00b0(0.15), 28.8\u00b0(0.26), 30.4\u00b0(0.7), 37.4\u00b0(0.94), 38.3\u00b0(0.84), 39.1\u00b0(0.28), 40.3\u00b0(1.0), 44.4\u00b0(0.71), 46.0\u00b0(0.18), 47.3\u00b0(0.48), 47.8\u00b0(0.55), 48.5\u00b0(0.28), 52.9\u00b0(0.14), 64.2\u00b0(0.12), 69.5\u00b0(0.41), 70.4\u00b0(0.17), 72.9\u00b0(0.12), 75.2\u00b0(0.38), 86.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151197", "output": "3.81 5.97 7.24\n90 90 90\nMn 0.250 0.032 0.818\nMn 0.750 0.468 0.318\nMn 0.750 0.968 0.182\nMn 0.250 0.532 0.682\nSi 0.250 0.761 0.379\nSi 0.750 0.739 0.879\nSi 0.750 0.239 0.621\nSi 0.250 0.261 0.121\nRh 0.250 0.161 0.435\nRh 0.750 0.339 0.935\nRh 0.750 0.839 0.565\nRh 0.250 0.661 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ni4O8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.7\u00b0(0.4), 38.3\u00b0(0.17), 44.6\u00b0(0.61), 48.8\u00b0(0.13), 59.0\u00b0(0.16), 64.9\u00b0(0.29), 68.3\u00b0(0.14), 82.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146919", "output": "5.74 5.75 5.75\n119 89 119\nLi 0.000 0.500 0.500\nLi 0.000 0.000 0.500\nLi 0.500 0.000 0.500\nNi 0.000 0.000 1.000\nNi 0.500 0.000 1.000\nNi 1.000 0.500 0.000\nNi 0.500 0.500 0.000\nO 0.264 0.028 0.792\nO 0.736 -0.028 0.208\nO 0.749 0.038 0.781\nO 0.251 0.962 0.219\nO 0.243 0.492 0.781\nO 0.211 0.468 0.219\nO 0.789 0.532 0.781\nO 0.757 0.508 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 38.3\u00b0(0.07), 55.3\u00b0(0.67), 65.9\u00b0(0.33), 82.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36358", "output": "3.32 3.32 3.32\n60 60 60\nCr 0.000 0.000 0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2NbIn.\nThe XRD pattern shows main peaks at: 35.6\u00b0(0.55), 36.8\u00b0(1.0), 51.3\u00b0(0.18), 54.7\u00b0(0.07), 64.7\u00b0(0.33), 67.0\u00b0(0.15), 75.4\u00b0(0.05), 78.3\u00b0(0.09), 86.3\u00b0(0.08), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187117", "output": "3.56 3.56 6.71\n90 90 90\nNb 0.500 0.500 0.000\nZr -0.000 0.000 0.767\nZr 0.000 -0.000 0.233\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuRh3.\nThe XRD pattern shows main peaks at: 41.2\u00b0(1.0), 48.0\u00b0(0.46), 70.2\u00b0(0.29), 84.8\u00b0(0.32), 89.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126557", "output": "3.79 3.79 3.79\n90 90 90\nCu 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgRhO3.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 46.6\u00b0(0.31), 58.0\u00b0(0.35), 68.0\u00b0(0.17), 77.4\u00b0(0.15), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182831", "output": "3.90 3.90 3.90\n90 90 90\nAg 0.000 0.000 0.000\nRh 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USnPd.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.23), 36.1\u00b0(1.0), 37.1\u00b0(0.95), 52.8\u00b0(0.38), 63.6\u00b0(0.07), 65.0\u00b0(0.17), 65.6\u00b0(0.4), 75.4\u00b0(0.25), 76.6\u00b0(0.11), 88.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149478", "output": "4.97 4.97 5.85\n90 90 119\nU -0.000 0.000 0.235\nU 0.000 -0.000 0.735\nSn 0.667 0.333 0.485\nSn 0.333 0.667 -0.015\nPd 0.333 0.667 0.485\nPd 0.667 0.333 -0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3SiN.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.05), 29.9\u00b0(0.1), 36.8\u00b0(1.0), 42.8\u00b0(0.8), 62.1\u00b0(0.5), 74.4\u00b0(0.37), 78.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183262", "output": "4.23 4.23 4.23\n90 90 90\nMg 0.500 0.000 0.500\nMg 0.000 0.500 0.500\nMg 0.500 0.500 0.000\nSi 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAsSe.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.14), 25.0\u00b0(0.57), 32.4\u00b0(0.46), 34.0\u00b0(0.69), 38.6\u00b0(1.0), 46.3\u00b0(0.3), 46.6\u00b0(0.31), 53.4\u00b0(0.11), 67.8\u00b0(0.19), 78.3\u00b0(0.07), 80.6\u00b0(0.1), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168195", "output": "3.92 3.90 17.33\n90 90 90\nEr 0.764 0.250 0.140\nEr 0.736 0.250 0.640\nEr 0.236 0.750 0.860\nEr 0.264 0.750 0.360\nAs 0.781 0.750 0.498\nAs 0.719 0.750 0.998\nAs 0.219 0.250 0.502\nAs 0.281 0.250 0.002\nSe 0.761 0.250 0.312\nSe 0.739 0.250 0.812\nSe 0.239 0.750 0.688\nSe 0.261 0.750 0.188"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSiOs2.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.54), 42.6\u00b0(1.0), 52.8\u00b0(0.14), 61.8\u00b0(0.15), 70.1\u00b0(0.2), 78.0\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41608", "output": "4.24 4.24 4.24\n60 60 60\nV 0.750 0.750 0.750\nSi 0.250 0.250 0.250\nOs 0.000 0.000 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBN2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(1.0), 29.7\u00b0(0.37), 39.1\u00b0(0.48), 42.0\u00b0(0.63), 45.3\u00b0(0.09), 49.9\u00b0(0.57), 61.3\u00b0(0.28), 70.9\u00b0(0.14), 72.9\u00b0(0.1), 75.6\u00b0(0.1), 78.7\u00b0(0.11), 86.0\u00b0(0.08), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135774", "output": "2.66 2.66 6.01\n90 90 120\nZn 0.333 0.667 0.319\nB 0.000 0.000 0.895\nN 0.333 0.667 0.922\nN 0.667 0.333 0.517"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdPb.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 26.1\u00b0(0.08), 37.3\u00b0(0.84), 44.1\u00b0(0.49), 53.8\u00b0(0.15), 59.1\u00b0(0.21), 67.3\u00b0(0.3), 72.0\u00b0(0.16), 79.5\u00b0(0.09), 84.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161089", "output": "4.82 4.82 4.82\n60 60 60\nLi 0.250 0.250 0.250\nCd 0.000 0.000 0.000\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTe2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.13), 25.8\u00b0(0.1), 30.6\u00b0(1.0), 38.2\u00b0(0.5), 48.6\u00b0(0.23), 49.0\u00b0(0.29), 53.0\u00b0(0.07), 56.2\u00b0(0.07), 58.9\u00b0(0.16), 63.8\u00b0(0.11), 64.4\u00b0(0.06), 71.5\u00b0(0.07), 75.1\u00b0(0.14), 80.1\u00b0(0.13), 84.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-587", "output": "3.72 3.72 6.91\n90 89 120\nNb 0.000 0.000 0.000\nTe 0.333 0.667 0.265\nTe 0.667 0.333 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Co.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.16), 27.8\u00b0(0.12), 29.1\u00b0(0.11), 29.9\u00b0(0.16), 31.5\u00b0(0.36), 31.9\u00b0(0.33), 32.5\u00b0(1.0), 33.4\u00b0(0.54), 35.0\u00b0(0.37), 35.8\u00b0(0.45), 37.5\u00b0(0.14), 39.3\u00b0(0.17), 42.3\u00b0(0.16), 50.5\u00b0(0.22), 55.5\u00b0(0.19), 55.8\u00b0(0.16), 58.6\u00b0(0.37), 59.8\u00b0(0.15), 60.8\u00b0(0.15), 62.0\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54611", "output": "6.14 6.83 9.27\n90 90 90\nHo 0.676 0.176 0.067\nHo 0.359 0.541 0.250\nHo 0.141 0.041 0.250\nHo 0.824 0.676 0.433\nHo 0.324 0.824 0.933\nHo 0.176 0.324 0.567\nHo 0.676 0.176 0.433\nHo 0.176 0.324 0.933\nHo 0.324 0.824 0.567\nHo 0.859 0.959 0.750\nHo 0.641 0.459 0.750\nHo 0.824 0.676 0.067\nCo 0.950 0.388 0.250\nCo 0.450 0.112 0.750\nCo 0.550 0.888 0.250\nCo 0.050 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl2Ni.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.07), 23.4\u00b0(0.49), 25.9\u00b0(0.34), 30.9\u00b0(0.09), 33.4\u00b0(0.13), 35.2\u00b0(0.67), 36.0\u00b0(1.0), 42.9\u00b0(0.12), 44.6\u00b0(0.2), 49.9\u00b0(0.07), 52.6\u00b0(0.26), 53.3\u00b0(0.08), 58.6\u00b0(0.21), 59.0\u00b0(0.11), 63.7\u00b0(0.08), 65.1\u00b0(0.06), 66.7\u00b0(0.07), 72.0\u00b0(0.07), 76.0\u00b0(0.07), 78.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111318", "output": "5.73 5.73 6.87\n90 90 138\nCe 0.551 0.449 0.250\nCe 0.449 0.551 0.750\nAl 0.834 0.166 0.055\nAl 0.166 0.834 0.945\nAl 0.166 0.834 0.555\nAl 0.834 0.166 0.445\nNi 0.282 0.718 0.250\nNi 0.718 0.282 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTaO3.\nThe XRD pattern shows main peaks at: 31.1\u00b0(1.0), 44.5\u00b0(0.29), 55.2\u00b0(0.41), 64.7\u00b0(0.17), 73.5\u00b0(0.19), 81.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180525", "output": "4.07 4.07 4.07\n90 90 90\nHf 0.500 0.500 0.500\nTa 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4BeGa.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.74), 29.7\u00b0(1.0), 31.1\u00b0(0.85), 36.1\u00b0(0.28), 39.4\u00b0(0.21), 47.4\u00b0(0.38), 51.9\u00b0(0.39), 54.5\u00b0(0.16), 61.0\u00b0(0.13), 61.8\u00b0(0.32), 64.8\u00b0(0.07), 67.1\u00b0(0.09), 72.9\u00b0(0.24), 76.5\u00b0(0.06), 84.1\u00b0(0.07), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64398", "output": "7.05 7.05 7.05\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nBe 0.250 0.250 0.250\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Ni.\nThe XRD pattern shows main peaks at: 37.2\u00b0(1.0), 42.5\u00b0(0.14), 46.1\u00b0(0.24), 47.5\u00b0(0.15), 60.6\u00b0(0.05), 63.4\u00b0(0.06), 64.7\u00b0(0.14), 66.8\u00b0(0.18), 72.1\u00b0(0.09), 75.8\u00b0(0.14), 86.6\u00b0(0.13), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20480", "output": "4.86 5.03 5.03\n76 61 61\nTa 0.158 0.500 0.183\nTa 0.342 0.817 0.500\nTa 0.658 0.183 0.500\nTa 0.842 0.500 0.817\nNi 0.250 0.000 0.000\nNi 0.750 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc2Sn.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.19), 25.5\u00b0(0.18), 32.1\u00b0(1.0), 36.4\u00b0(0.33), 38.7\u00b0(0.15), 41.5\u00b0(0.1), 47.0\u00b0(0.08), 52.5\u00b0(0.12), 54.2\u00b0(0.22), 62.9\u00b0(0.26), 65.9\u00b0(0.12), 67.1\u00b0(0.12), 86.3\u00b0(0.06), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179162", "output": "4.93 4.93 4.65\n90 90 90\nBa -0.000 -0.000 0.500\nSc 0.000 0.500 0.000\nSc 0.500 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GePt3.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.07), 31.8\u00b0(0.09), 32.4\u00b0(0.11), 36.9\u00b0(0.12), 37.5\u00b0(0.32), 38.6\u00b0(1.0), 39.7\u00b0(0.67), 45.4\u00b0(0.4), 45.9\u00b0(0.32), 50.3\u00b0(0.09), 51.0\u00b0(0.11), 65.0\u00b0(0.11), 66.5\u00b0(0.12), 69.4\u00b0(0.1), 70.6\u00b0(0.08), 72.4\u00b0(0.07), 79.3\u00b0(0.19), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7825", "output": "5.66 5.66 5.53\n60 60 89\nGe 0.725 0.725 0.496\nGe 0.275 0.275 0.504\nPt 0.731 0.269 0.500\nPt 0.269 0.731 0.500\nPt 0.273 0.273 0.060\nPt 0.727 0.727 0.940\nPt 0.200 0.800 0.000\nPt 0.800 0.200 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBC.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.2), 22.8\u00b0(1.0), 29.5\u00b0(0.15), 32.4\u00b0(0.33), 37.5\u00b0(0.22), 40.0\u00b0(0.37), 42.2\u00b0(0.21), 44.3\u00b0(0.25), 46.5\u00b0(0.12), 48.5\u00b0(0.28), 57.8\u00b0(0.12), 61.2\u00b0(0.09), 62.9\u00b0(0.08), 64.6\u00b0(0.14), 69.5\u00b0(0.06), 81.7\u00b0(0.11), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114475", "output": "2.88 5.00 3.91\n90 90 106\nCa 0.059 0.421 0.000\nB -0.205 -0.107 0.000\nC 0.327 -0.042 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMo2O8.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 25.0\u00b0(0.39), 29.6\u00b0(0.23), 30.9\u00b0(0.38), 36.7\u00b0(0.06), 37.8\u00b0(0.18), 39.1\u00b0(0.15), 47.8\u00b0(0.13), 48.9\u00b0(0.12), 49.8\u00b0(0.14), 51.3\u00b0(0.07), 52.3\u00b0(0.09), 53.3\u00b0(0.08), 58.0\u00b0(0.1), 59.3\u00b0(0.09), 61.5\u00b0(0.08), 64.3\u00b0(0.06), 69.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151183", "output": "5.81 5.81 5.46\n87 87 62\nZr 0.000 0.000 0.000\nMo 0.339 0.339 0.687\nMo 0.661 0.661 0.313\nO 0.858 0.351 0.178\nO 0.649 0.142 0.822\nO 0.142 0.649 0.822\nO 0.351 0.858 0.178\nO 0.159 0.159 0.726\nO 0.841 0.841 0.274\nO 0.378 0.378 0.377\nO 0.622 0.622 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Cl.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.5), 21.9\u00b0(0.35), 22.5\u00b0(0.96), 26.6\u00b0(1.0), 31.0\u00b0(0.4), 31.6\u00b0(0.34), 35.1\u00b0(0.97), 39.3\u00b0(0.17), 41.3\u00b0(0.09), 42.8\u00b0(0.09), 43.4\u00b0(0.3), 45.9\u00b0(0.14), 48.9\u00b0(0.15), 49.4\u00b0(0.44), 51.0\u00b0(0.1), 53.8\u00b0(0.28), 54.2\u00b0(0.14), 64.9\u00b0(0.19), 74.2\u00b0(0.1), 77.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114554", "output": "4.17 3.96 8.69\n90 76 90\nBa 0.107 0.000 -0.148\nBa -0.174 0.000 0.415\nCl 0.467 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdS.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 30.3\u00b0(0.23), 43.3\u00b0(0.57), 51.3\u00b0(0.47), 53.8\u00b0(0.06), 62.9\u00b0(0.08), 79.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8003", "output": "4.18 4.18 4.18\n60 60 60\nCd 0.000 0.000 0.000\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.97), 21.4\u00b0(1.0), 25.4\u00b0(0.48), 30.0\u00b0(0.91), 30.9\u00b0(0.44), 34.8\u00b0(0.16), 37.2\u00b0(0.25), 39.8\u00b0(0.82), 42.5\u00b0(0.17), 43.6\u00b0(0.17), 46.6\u00b0(0.13), 48.5\u00b0(0.23), 53.3\u00b0(0.17), 53.9\u00b0(0.17), 60.0\u00b0(0.26), 61.4\u00b0(0.23), 62.4\u00b0(0.07), 68.5\u00b0(0.16), 77.9\u00b0(0.08), 85.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80484", "output": "5.95 5.95 7.00\n90 90 120\nSr 0.333 0.667 0.563\nSr 0.667 0.333 0.063\nMg 0.333 0.667 0.062\nMg 0.667 0.333 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaFe2Ge2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.29), 34.2\u00b0(1.0), 35.4\u00b0(0.65), 43.8\u00b0(0.59), 50.0\u00b0(0.15), 56.8\u00b0(0.49), 63.6\u00b0(0.3), 74.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163290", "output": "4.13 4.13 5.86\n110 110 90\nLa -0.000 -0.000 -0.000\nFe 0.250 0.750 0.500\nFe 0.750 0.250 0.500\nGe 0.641 0.641 0.282\nGe 0.359 0.359 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Y.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 37.1\u00b0(0.52), 53.4\u00b0(0.37), 63.6\u00b0(0.44), 66.8\u00b0(0.13), 78.9\u00b0(0.05), 87.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129130", "output": "4.85 4.85 4.85\n90 90 90\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000\nY 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2LaSn.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 36.3\u00b0(0.98), 44.9\u00b0(0.31), 52.3\u00b0(0.18), 59.1\u00b0(0.37), 65.3\u00b0(0.33), 77.1\u00b0(0.11), 82.8\u00b0(0.21), 88.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41751", "output": "4.95 4.95 4.95\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nLa 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TlCo2O7.\nThe XRD pattern shows main peaks at: 6.7\u00b0(0.45), 27.2\u00b0(0.06), 28.0\u00b0(1.0), 32.0\u00b0(0.37), 34.2\u00b0(0.31), 34.8\u00b0(0.45), 35.5\u00b0(0.14), 44.7\u00b0(0.16), 49.6\u00b0(0.27), 50.0\u00b0(0.24), 58.3\u00b0(0.25), 60.6\u00b0(0.13), 62.0\u00b0(0.19), 73.4\u00b0(0.07), 80.3\u00b0(0.05), 83.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58042", "output": "3.65 3.65 13.11\n90 90 90\nBa 0.000 0.000 0.717\nBa 0.000 0.000 0.283\nTl 0.500 0.500 0.500\nCo 0.500 0.500 0.901\nCo 0.500 0.500 0.099\nO 0.000 0.000 0.500\nO 0.500 0.000 0.886\nO 0.000 0.500 0.886\nO 0.500 0.000 0.114\nO 0.000 0.500 0.114\nO 0.500 0.500 0.661\nO 0.500 0.500 0.339"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeBi.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.27), 23.9\u00b0(0.59), 31.3\u00b0(1.0), 40.3\u00b0(0.11), 42.1\u00b0(0.29), 47.0\u00b0(0.17), 47.4\u00b0(0.22), 49.0\u00b0(0.1), 53.4\u00b0(0.22), 59.7\u00b0(0.2), 65.2\u00b0(0.08), 66.6\u00b0(0.08), 67.6\u00b0(0.1), 70.2\u00b0(0.21), 80.8\u00b0(0.09), 83.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182573", "output": "4.29 4.29 4.48\n90 90 120\nCa 0.000 -0.000 0.000\nBe 0.333 0.667 0.500\nBi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2TcMo.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.13), 42.0\u00b0(1.0), 60.9\u00b0(0.15), 69.0\u00b0(0.06), 76.7\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157296", "output": "4.30 4.30 4.30\n60 60 60\nV 0.000 0.000 0.000\nV 0.500 0.500 0.500\nTc 0.750 0.750 0.750\nMo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaPd3.\nThe XRD pattern shows main peaks at: 39.8\u00b0(1.0), 46.3\u00b0(0.49), 67.6\u00b0(0.33), 81.4\u00b0(0.35), 85.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126473", "output": "3.92 3.92 3.92\n90 90 90\nGa 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgNO2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.19), 17.2\u00b0(0.5), 21.7\u00b0(0.18), 22.3\u00b0(0.79), 23.5\u00b0(1.0), 27.3\u00b0(0.13), 31.0\u00b0(0.13), 32.1\u00b0(0.17), 33.1\u00b0(0.4), 34.8\u00b0(0.44), 36.5\u00b0(0.19), 39.5\u00b0(0.36), 40.0\u00b0(0.21), 43.4\u00b0(0.13), 45.1\u00b0(0.19), 45.6\u00b0(0.17), 47.1\u00b0(0.16), 51.3\u00b0(0.15), 56.3\u00b0(0.1), 70.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32367", "output": "4.33 6.23 10.83\n90 90 109\nHg 0.845 0.854 0.916\nHg 0.155 0.646 0.416\nHg 0.155 0.146 0.084\nHg 0.845 0.354 0.584\nN 0.313 0.504 0.788\nN 0.687 -0.004 0.288\nN 0.687 0.496 0.212\nN 0.313 0.004 0.712\nO 0.607 0.613 0.755\nO 0.393 0.887 0.255\nO 0.393 0.387 0.245\nO 0.607 0.113 0.745\nO 0.234 0.547 0.893\nO 0.766 0.953 0.393\nO 0.766 0.453 0.107\nO 0.234 0.047 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaS.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.68), 33.6\u00b0(1.0), 39.6\u00b0(0.37), 48.2\u00b0(0.15), 52.9\u00b0(0.16), 60.1\u00b0(0.33), 64.1\u00b0(0.11), 70.6\u00b0(0.1), 74.4\u00b0(0.11), 80.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114186", "output": "5.34 5.34 5.34\n60 60 60\nSr 0.250 0.250 0.250\nCa 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WNO.\nThe XRD pattern shows main peaks at: 30.2\u00b0(1.0), 31.7\u00b0(0.38), 44.3\u00b0(0.86), 53.6\u00b0(0.33), 62.7\u00b0(0.13), 63.6\u00b0(0.31), 66.2\u00b0(0.06), 72.0\u00b0(0.21), 74.5\u00b0(0.16), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186880", "output": "3.42 3.42 2.82\n90 90 119\nW 0.667 0.333 0.500\nN 0.000 -0.000 0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2Ga6Cu11.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.29), 35.7\u00b0(0.37), 37.2\u00b0(0.3), 41.5\u00b0(0.63), 41.9\u00b0(1.0), 43.1\u00b0(0.41), 47.0\u00b0(0.25), 61.3\u00b0(0.05), 75.7\u00b0(0.19), 78.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143201", "output": "6.55 6.55 6.55\n83 83 83\nEr 0.660 0.660 0.660\nEr 0.340 0.340 0.340\nGa 0.344 0.858 0.344\nGa 0.344 0.344 0.858\nGa 0.858 0.344 0.344\nGa 0.656 0.142 0.656\nGa 0.656 0.656 0.142\nGa 0.142 0.656 0.656\nCu -0.000 0.296 0.704\nCu 0.296 -0.000 0.704\nCu 0.000 0.704 0.296\nCu 0.704 0.296 0.000\nCu 0.099 0.099 0.099\nCu 0.500 -0.000 -0.000\nCu 0.000 -0.000 0.500\nCu 0.704 0.000 0.296\nCu 0.901 0.901 0.901\nCu 0.000 0.500 -0.000\nCu 0.296 0.704 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTlF.\nThe XRD pattern shows main peaks at: 22.3\u00b0(1.0), 28.8\u00b0(0.17), 36.7\u00b0(0.72), 39.1\u00b0(0.35), 45.5\u00b0(0.15), 49.3\u00b0(0.24), 54.7\u00b0(0.23), 61.5\u00b0(0.13), 64.4\u00b0(0.11), 69.3\u00b0(0.21), 70.8\u00b0(0.06), 73.6\u00b0(0.11), 78.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179365", "output": "4.61 4.61 3.10\n90 90 120\nLi 0.333 0.667 0.500\nTl 0.667 0.333 0.500\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPbO.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.58), 26.8\u00b0(1.0), 35.5\u00b0(0.77), 38.2\u00b0(0.37), 44.3\u00b0(0.07), 45.0\u00b0(0.38), 46.8\u00b0(0.09), 54.7\u00b0(0.22), 55.2\u00b0(0.14), 60.5\u00b0(0.17), 62.0\u00b0(0.15), 62.4\u00b0(0.19), 67.4\u00b0(0.26), 75.2\u00b0(0.09), 81.5\u00b0(0.15), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138262", "output": "3.33 3.33 7.77\n90 90 90\nBi 0.000 0.000 0.039\nPb 0.000 0.000 0.575\nO 0.000 0.000 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Dy.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 35.6\u00b0(0.49), 51.3\u00b0(0.39), 61.0\u00b0(0.45), 64.0\u00b0(0.13), 75.5\u00b0(0.05), 83.7\u00b0(0.19), 86.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37320", "output": "6.17 6.17 6.17\n131 131 70\nSm 0.750 0.250 0.500\nSm 0.250 0.750 0.500\nSm 0.500 0.500 -0.000\nDy 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbIF.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.12), 19.7\u00b0(0.11), 23.2\u00b0(0.08), 29.0\u00b0(1.0), 29.9\u00b0(0.49), 36.1\u00b0(0.18), 42.7\u00b0(0.28), 45.7\u00b0(0.25), 47.5\u00b0(0.06), 50.8\u00b0(0.11), 52.5\u00b0(0.37), 62.0\u00b0(0.08), 64.4\u00b0(0.17), 69.9\u00b0(0.09), 70.4\u00b0(0.09), 84.2\u00b0(0.05), 85.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5188", "output": "4.23 4.23 8.99\n90 90 90\nPb 0.000 0.500 0.837\nPb 0.500 0.000 0.163\nI 0.500 0.000 0.663\nI 0.000 0.500 0.337\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSiRu2.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.46), 43.1\u00b0(1.0), 53.5\u00b0(0.12), 62.7\u00b0(0.16), 71.1\u00b0(0.15), 79.1\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42044", "output": "4.19 4.19 4.19\n60 60 60\nAl 0.250 0.250 0.250\nSi 0.750 0.750 0.750\nRu -0.000 -0.000 -0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaO2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.65), 30.2\u00b0(0.19), 38.8\u00b0(1.0), 47.5\u00b0(0.45), 49.0\u00b0(0.59), 56.0\u00b0(0.29), 62.9\u00b0(0.18), 64.9\u00b0(0.06), 76.2\u00b0(0.18), 77.6\u00b0(0.25), 83.2\u00b0(0.07), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22677", "output": "3.29 4.10 4.10\n47 66 66\nCa 0.500 0.500 0.500\nO 0.112 0.888 0.888\nO 0.888 0.112 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmN.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 35.5\u00b0(0.72), 51.0\u00b0(0.45), 60.7\u00b0(0.45), 63.7\u00b0(0.17), 75.1\u00b0(0.08), 85.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19817", "output": "3.58 3.58 3.58\n59 60 60\nSm 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaB2Mo2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.51), 29.2\u00b0(0.06), 32.7\u00b0(0.36), 35.0\u00b0(0.73), 40.9\u00b0(1.0), 41.8\u00b0(0.3), 43.6\u00b0(0.43), 47.0\u00b0(0.53), 51.0\u00b0(0.08), 55.6\u00b0(0.08), 57.8\u00b0(0.14), 62.6\u00b0(0.09), 68.0\u00b0(0.2), 68.6\u00b0(0.11), 69.9\u00b0(0.12), 71.8\u00b0(0.27), 73.8\u00b0(0.11), 75.6\u00b0(0.07), 77.6\u00b0(0.26), 86.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150828", "output": "6.12 6.12 3.19\n90 90 90\nTa 0.000 0.000 0.000\nTa 0.500 0.500 0.000\nB 0.609 0.109 0.000\nB 0.391 0.891 0.000\nB 0.891 0.609 0.000\nB 0.109 0.391 0.000\nMo 0.174 0.674 0.500\nMo 0.826 0.326 0.500\nMo 0.326 0.174 0.500\nMo 0.674 0.826 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTi2TlH.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.43), 29.4\u00b0(0.38), 36.2\u00b0(1.0), 42.1\u00b0(0.54), 47.4\u00b0(0.2), 52.2\u00b0(0.17), 61.1\u00b0(0.32), 65.2\u00b0(0.09), 73.1\u00b0(0.4), 76.9\u00b0(0.11), 84.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191249", "output": "4.29 4.29 4.30\n90 90 90\nH -0.000 -0.000 -0.000\nTl 0.500 0.500 0.500\nZr -0.000 -0.000 0.500\nTi 0.000 0.500 0.000\nTi 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaRh2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.31), 40.6\u00b0(1.0), 48.0\u00b0(0.17), 58.8\u00b0(0.17), 64.7\u00b0(0.07), 73.9\u00b0(0.34), 79.2\u00b0(0.05), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39971", "output": "4.44 4.44 4.44\n60 60 60\nMg 0.250 0.250 0.250\nTa 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3H.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.4), 36.5\u00b0(0.31), 45.1\u00b0(1.0), 52.6\u00b0(0.49), 59.4\u00b0(0.14), 65.7\u00b0(0.09), 77.6\u00b0(0.28), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126975", "output": "3.48 3.48 3.48\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6BW.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.46), 18.1\u00b0(1.0), 18.6\u00b0(0.3), 25.0\u00b0(0.27), 26.1\u00b0(0.83), 29.7\u00b0(0.27), 35.3\u00b0(0.42), 36.6\u00b0(0.34), 37.7\u00b0(0.37), 38.5\u00b0(0.58), 41.4\u00b0(0.77), 42.2\u00b0(0.24), 48.8\u00b0(0.16), 49.4\u00b0(0.14), 51.2\u00b0(0.15), 53.6\u00b0(0.22), 54.1\u00b0(0.13), 70.7\u00b0(0.13), 74.7\u00b0(0.14), 80.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92927", "output": "6.04 5.52 4.76\n90 90 117\nMg 0.643 0.321 0.250\nMg 0.643 0.822 0.250\nMg 0.339 0.176 0.750\nMg 0.339 0.663 0.750\nMg 0.851 0.175 0.750\nMg 0.882 0.691 0.750\nB 0.163 0.831 0.250\nW 0.139 0.320 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoH.\nThe XRD pattern shows main peaks at: 42.2\u00b0(1.0), 49.2\u00b0(0.54), 72.1\u00b0(0.31), 87.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159936", "output": "2.62 2.62 2.62\n60 60 60\nCo 0.000 0.000 0.000\nH 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ni3TeO8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 35.2\u00b0(0.41), 36.9\u00b0(0.19), 42.9\u00b0(0.57), 47.0\u00b0(0.15), 56.9\u00b0(0.15), 62.2\u00b0(0.16), 62.5\u00b0(0.16), 65.4\u00b0(0.16), 78.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112926", "output": "5.94 5.94 5.94\n60 60 60\nLi -0.000 -0.000 0.500\nLi -0.000 0.500 0.000\nLi 0.500 0.000 -0.000\nNi 0.500 0.500 -0.000\nNi 0.500 0.000 0.500\nNi -0.000 0.500 0.500\nTe 0.000 0.000 0.000\nO 0.735 0.735 0.735\nO 0.232 0.232 0.765\nO 0.232 0.765 0.232\nO 0.265 0.265 0.265\nO 0.765 0.232 0.232\nO 0.768 0.768 0.235\nO 0.768 0.235 0.768\nO 0.235 0.768 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb2I.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.24), 15.1\u00b0(0.77), 24.9\u00b0(0.93), 27.9\u00b0(0.18), 29.2\u00b0(0.33), 30.4\u00b0(0.54), 31.9\u00b0(1.0), 37.8\u00b0(0.17), 39.7\u00b0(0.56), 40.9\u00b0(1.0), 41.8\u00b0(0.14), 49.2\u00b0(0.16), 51.1\u00b0(0.13), 55.0\u00b0(0.22), 60.6\u00b0(0.16), 61.3\u00b0(0.36), 63.8\u00b0(0.13), 72.4\u00b0(0.17), 78.3\u00b0(0.14), 88.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136813", "output": "5.88 3.58 6.39\n90 90 90\nPb -0.033 0.000 0.755\nPb -0.033 0.000 0.245\nI 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSbO3.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 34.5\u00b0(0.33), 49.6\u00b0(0.4), 59.0\u00b0(0.4), 61.9\u00b0(0.1), 72.8\u00b0(0.06), 80.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88674", "output": "7.35 7.35 7.35\n60 60 60\nAg 0.000 0.000 0.000\nAg 0.000 0.000 0.500\nAg 0.500 0.000 0.000\nAg -0.000 0.500 0.000\nSb 0.500 0.500 0.500\nSb 0.500 0.500 0.000\nSb -0.000 0.500 0.500\nSb 0.500 0.000 0.500\nO 0.826 0.424 0.826\nO 0.826 0.826 0.424\nO 0.424 0.424 0.826\nO 0.424 0.826 0.424\nO 0.174 0.576 0.174\nO 0.576 0.576 0.174\nO 0.576 0.174 0.174\nO 0.174 0.174 0.576\nO 0.174 0.576 0.576\nO 0.826 0.424 0.424\nO 0.576 0.174 0.576\nO 0.424 0.826 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLaTl2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.1), 23.0\u00b0(0.23), 32.7\u00b0(1.0), 38.6\u00b0(0.06), 40.4\u00b0(0.08), 47.0\u00b0(0.2), 52.9\u00b0(0.1), 58.4\u00b0(0.38), 68.6\u00b0(0.13), 78.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79928", "output": "5.47 5.47 5.47\n60 60 60\nNa 0.750 0.750 0.750\nLa 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm5Mg.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.09), 18.4\u00b0(0.06), 25.1\u00b0(0.07), 28.7\u00b0(0.16), 29.6\u00b0(0.19), 31.3\u00b0(0.34), 32.8\u00b0(1.0), 33.6\u00b0(0.32), 43.0\u00b0(0.11), 43.7\u00b0(0.12), 50.3\u00b0(0.09), 52.1\u00b0(0.14), 56.7\u00b0(0.21), 57.2\u00b0(0.07), 60.5\u00b0(0.11), 62.0\u00b0(0.25), 68.8\u00b0(0.06), 79.7\u00b0(0.05), 83.3\u00b0(0.07), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37671", "output": "3.63 9.22 5.71\n90 90 78\nSm 0.995 0.010 0.000\nSm 0.326 0.347 0.000\nSm 0.666 0.669 0.000\nSm 0.446 0.108 0.500\nSm 0.119 0.762 0.500\nMg 0.781 0.438 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Xe.\nThe XRD pattern shows main peaks at: 6.1\u00b0(0.41), 24.8\u00b0(0.34), 26.6\u00b0(0.52), 28.8\u00b0(1.0), 31.1\u00b0(0.09), 32.0\u00b0(0.35), 36.1\u00b0(0.17), 40.9\u00b0(0.07), 45.7\u00b0(0.28), 52.6\u00b0(0.25), 53.7\u00b0(0.08), 54.9\u00b0(0.17), 56.3\u00b0(0.11), 56.9\u00b0(0.07), 74.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124993", "output": "3.97 3.97 14.37\n90 90 120\nAc 0.667 0.333 0.280\nAc 0.000 0.000 0.500\nAc 0.333 0.667 0.720\nXe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGeCl3.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.36), 23.3\u00b0(1.0), 24.3\u00b0(0.94), 28.1\u00b0(0.12), 29.7\u00b0(0.52), 34.0\u00b0(0.82), 37.5\u00b0(0.28), 40.4\u00b0(0.26), 42.2\u00b0(0.44), 42.8\u00b0(0.21), 47.7\u00b0(0.18), 49.8\u00b0(0.33), 61.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36987", "output": "5.29 5.29 5.29\n87 92 92\nTl 0.963 0.054 0.053\nGe 0.503 0.511 0.509\nCl 0.529 0.483 0.975\nCl 0.036 0.484 0.482\nCl 0.529 0.977 0.481"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAsOs.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.21), 22.2\u00b0(0.25), 26.9\u00b0(0.15), 35.2\u00b0(1.0), 38.6\u00b0(0.84), 41.6\u00b0(0.73), 45.3\u00b0(0.35), 47.7\u00b0(0.57), 63.2\u00b0(0.43), 65.0\u00b0(0.11), 67.8\u00b0(0.12), 69.6\u00b0(0.06), 76.1\u00b0(0.29), 77.1\u00b0(0.11), 79.2\u00b0(0.1), 82.8\u00b0(0.1), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150368", "output": "6.63 6.63 4.00\n90 90 120\nZr 0.581 1.000 0.500\nZr 1.000 0.581 0.500\nZr 0.419 0.419 0.500\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.000\nAs 0.000 0.000 0.500\nOs 0.245 1.000 0.000\nOs 1.000 0.245 0.000\nOs 0.755 0.755 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MgH6.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.22), 28.4\u00b0(1.0), 32.7\u00b0(0.61), 43.2\u00b0(0.06), 43.9\u00b0(0.35), 47.4\u00b0(0.13), 55.2\u00b0(0.15), 55.8\u00b0(0.32), 58.4\u00b0(0.11), 58.8\u00b0(0.07), 68.6\u00b0(0.07), 70.3\u00b0(0.07), 75.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22682", "output": "5.47 5.47 4.19\n89 90 120\nSr 0.667 0.333 0.264\nSr 0.333 0.667 0.736\nMg 0.000 0.000 0.000\nH 0.823 0.646 0.764\nH 0.823 0.177 0.764\nH 0.354 0.177 0.764\nH 0.177 0.354 0.236\nH 0.177 0.823 0.236\nH 0.646 0.823 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Hg.\nThe XRD pattern shows main peaks at: 20.3\u00b0(1.0), 28.8\u00b0(0.86), 35.5\u00b0(0.89), 41.2\u00b0(0.43), 46.4\u00b0(0.47), 51.1\u00b0(0.38), 59.7\u00b0(0.29), 63.8\u00b0(0.23), 67.7\u00b0(0.15), 71.4\u00b0(0.32), 75.1\u00b0(0.09), 78.8\u00b0(0.11), 82.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37195", "output": "4.38 4.38 4.38\n90 90 90\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.500\nMg 0.000 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrH6C5O4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.87), 18.0\u00b0(0.46), 18.7\u00b0(0.4), 19.1\u00b0(0.59), 19.3\u00b0(0.62), 23.4\u00b0(0.23), 24.1\u00b0(0.1), 29.3\u00b0(1.0), 31.4\u00b0(0.31), 31.9\u00b0(0.24), 34.2\u00b0(0.09), 34.8\u00b0(0.13), 35.8\u00b0(0.13), 37.8\u00b0(0.1), 39.2\u00b0(0.3), 39.8\u00b0(0.09), 43.1\u00b0(0.19), 44.1\u00b0(0.11), 47.2\u00b0(0.14), 48.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101934", "output": "5.67 5.84 6.45\n102 104 117\nZr 0.254 0.261 0.234\nH 0.613 0.821 0.097\nH 0.803 0.931 0.747\nH -0.003 0.918 0.527\nH 0.652 0.254 -0.003\nH 0.513 0.415 0.908\nH 0.132 0.684 0.704\nC 0.843 0.979 0.932\nC 0.044 0.079 0.455\nC 0.949 0.484 0.562\nC 0.244 0.627 0.224\nC 0.003 0.281 0.492\nO 0.260 0.832 0.209\nO 0.705 0.460 0.475\nO 0.483 0.273 0.976\nO 0.581 0.778 0.933"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Ti.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.11), 25.9\u00b0(0.09), 31.9\u00b0(1.0), 37.0\u00b0(0.5), 41.6\u00b0(0.06), 53.4\u00b0(0.33), 63.5\u00b0(0.38), 66.7\u00b0(0.12), 78.8\u00b0(0.05), 87.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107688", "output": "4.86 4.86 4.86\n90 90 90\nPm 0.000 0.500 0.500\nPm 0.500 0.000 0.500\nPm 0.500 0.500 0.000\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2S2O.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.42), 20.4\u00b0(0.31), 21.5\u00b0(0.64), 23.3\u00b0(0.26), 24.3\u00b0(0.12), 26.8\u00b0(0.24), 28.3\u00b0(1.0), 30.5\u00b0(1.0), 32.5\u00b0(0.57), 33.3\u00b0(0.35), 34.3\u00b0(0.17), 35.9\u00b0(0.57), 39.5\u00b0(0.25), 44.4\u00b0(0.36), 44.8\u00b0(0.14), 49.8\u00b0(0.12), 50.5\u00b0(0.51), 53.9\u00b0(0.15), 56.1\u00b0(0.24), 58.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30438", "output": "4.08 10.73 5.88\n102 110 100\nSb 0.333 0.634 0.031\nSb 0.672 0.366 0.976\nSb 0.269 0.882 0.654\nSb 0.737 0.118 0.353\nS 0.072 0.914 0.229\nS 0.933 0.086 0.778\nS 0.608 0.700 0.514\nS 0.398 0.301 0.492\nO 0.817 0.571 0.062\nO 0.188 0.430 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoThTc2.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.12), 36.6\u00b0(1.0), 52.7\u00b0(0.18), 59.5\u00b0(0.05), 65.8\u00b0(0.37), 77.7\u00b0(0.12), 89.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41022", "output": "4.91 4.91 4.91\n60 60 60\nHo 0.250 0.250 0.250\nTh 0.750 0.750 0.750\nTc 0.500 0.500 0.500\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn3As4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.12), 26.4\u00b0(1.0), 34.3\u00b0(0.24), 37.7\u00b0(0.18), 43.8\u00b0(0.62), 46.6\u00b0(0.1), 49.2\u00b0(0.07), 51.8\u00b0(0.38), 63.6\u00b0(0.09), 65.8\u00b0(0.1), 68.0\u00b0(0.06), 70.1\u00b0(0.17), 74.3\u00b0(0.06), 80.4\u00b0(0.17), 84.4\u00b0(0.06), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56488", "output": "5.85 5.85 5.85\n90 90 90\nSn 0.000 0.000 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500\nAs 0.288 0.288 0.788\nAs 0.712 0.712 0.788\nAs 0.712 0.288 0.212\nAs 0.288 0.712 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3ScCl6.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.28), 23.5\u00b0(0.35), 28.8\u00b0(0.59), 33.4\u00b0(1.0), 48.0\u00b0(0.61), 59.7\u00b0(0.18), 70.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102060", "output": "7.58 7.58 7.58\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nCl 0.769 0.231 0.231\nCl 0.231 0.231 0.769\nCl 0.231 0.769 0.769\nCl 0.231 0.769 0.231\nCl 0.769 0.231 0.769\nCl 0.769 0.769 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHRh3.\nThe XRD pattern shows main peaks at: 40.0\u00b0(1.0), 46.6\u00b0(0.53), 68.0\u00b0(0.34), 81.9\u00b0(0.37), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189388", "output": "3.90 3.90 3.90\n90 90 90\nH 0.000 0.000 0.000\nRh 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.000 0.000\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePd3.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.22), 34.6\u00b0(0.38), 37.1\u00b0(0.34), 38.9\u00b0(0.21), 39.9\u00b0(0.96), 40.3\u00b0(1.0), 42.1\u00b0(0.46), 43.8\u00b0(0.43), 44.2\u00b0(0.19), 48.6\u00b0(0.31), 58.3\u00b0(0.08), 62.6\u00b0(0.09), 64.9\u00b0(0.16), 69.0\u00b0(0.35), 70.3\u00b0(0.16), 76.3\u00b0(0.35), 77.1\u00b0(0.07), 78.9\u00b0(0.24), 83.6\u00b0(0.07), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17236", "output": "2.87 5.06 7.66\n90 90 106\nBe 0.747 0.494 0.750\nBe 0.253 0.506 0.250\nPd 0.433 0.866 0.750\nPd 0.567 0.134 0.250\nPd 0.136 0.272 0.939\nPd 0.864 0.728 0.061\nPd 0.864 0.728 0.439\nPd 0.136 0.272 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAl3C3.\nThe XRD pattern shows main peaks at: 10.2\u00b0(1.0), 20.5\u00b0(0.24), 30.1\u00b0(0.18), 31.9\u00b0(0.91), 36.7\u00b0(0.62), 53.5\u00b0(0.24), 54.6\u00b0(0.1), 57.9\u00b0(0.09), 63.6\u00b0(0.13), 66.6\u00b0(0.11), 87.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152941", "output": "3.43 3.43 17.34\n90 90 120\nDy 0.000 0.000 0.000\nDy 0.000 0.000 0.500\nAl 0.333 0.667 0.134\nAl 0.667 0.333 0.634\nAl 0.667 0.333 0.866\nAl 0.333 0.667 0.366\nAl 0.333 0.667 0.750\nAl 0.667 0.333 0.250\nC 0.333 0.667 0.593\nC 0.667 0.333 0.093\nC 0.667 0.333 0.407\nC 0.333 0.667 0.907\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2ZnCu.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.06), 38.7\u00b0(1.0), 55.9\u00b0(0.15), 70.0\u00b0(0.3), 83.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37238", "output": "4.65 4.65 4.65\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nCu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErP2Ru2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.28), 36.0\u00b0(0.32), 36.6\u00b0(1.0), 37.9\u00b0(0.16), 44.7\u00b0(0.36), 53.2\u00b0(0.1), 58.6\u00b0(0.15), 60.0\u00b0(0.16), 65.0\u00b0(0.12), 67.6\u00b0(0.16), 77.0\u00b0(0.22), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16707", "output": "4.06 4.06 5.55\n111 111 90\nEr 0.000 0.000 0.000\nP 0.624 0.624 0.248\nP 0.376 0.376 0.752\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2DyCu2HgO7.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.08), 24.1\u00b0(0.2), 27.1\u00b0(0.18), 28.3\u00b0(0.07), 31.4\u00b0(1.0), 32.8\u00b0(0.71), 35.6\u00b0(0.12), 36.8\u00b0(0.1), 43.8\u00b0(0.16), 47.0\u00b0(0.32), 49.2\u00b0(0.09), 55.1\u00b0(0.06), 57.7\u00b0(0.4), 60.4\u00b0(0.08), 68.7\u00b0(0.1), 77.5\u00b0(0.08), 78.3\u00b0(0.11), 85.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145330", "output": "3.86 3.86 12.61\n90 90 90\nBa 0.500 0.500 0.204\nBa 0.500 0.500 0.796\nDy 0.500 0.500 0.500\nCu 0.000 0.000 0.368\nCu 0.000 0.000 0.632\nHg 0.000 0.000 0.000\nO 0.000 0.000 0.169\nO 0.000 0.000 0.831\nO 0.000 0.500 0.387\nO 0.000 0.500 0.613\nO 0.500 0.000 0.387\nO 0.500 0.000 0.613\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiAu.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.54), 32.1\u00b0(1.0), 46.0\u00b0(0.89), 54.6\u00b0(0.24), 57.2\u00b0(0.26), 67.1\u00b0(0.14), 76.3\u00b0(0.32), 85.2\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189309", "output": "3.95 3.95 3.95\n59 59 59\nNi 0.750 0.750 0.750\nAu 0.250 0.250 0.250\nBe 0.500 0.500 0.500\nBe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.86), 34.7\u00b0(0.6), 42.4\u00b0(1.0), 48.1\u00b0(0.16), 50.0\u00b0(0.27), 55.9\u00b0(0.3), 60.7\u00b0(0.23), 71.9\u00b0(0.18), 73.3\u00b0(0.08), 78.3\u00b0(0.09), 83.8\u00b0(0.08), 85.8\u00b0(0.11), 88.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189289", "output": "2.58 2.58 3.78\n90 90 90\nLi -0.000 0.000 -0.000\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2CdGe.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.1), 35.0\u00b0(1.0), 50.3\u00b0(0.19), 62.7\u00b0(0.39), 73.9\u00b0(0.11), 84.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79894", "output": "5.13 5.13 5.13\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nCd 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3S4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.43), 16.5\u00b0(0.15), 16.9\u00b0(0.42), 27.0\u00b0(0.16), 27.8\u00b0(0.17), 28.5\u00b0(0.16), 29.8\u00b0(0.5), 33.7\u00b0(1.0), 34.2\u00b0(0.62), 35.4\u00b0(0.26), 43.5\u00b0(0.35), 44.0\u00b0(0.86), 44.7\u00b0(0.86), 46.3\u00b0(0.19), 52.6\u00b0(0.79), 53.0\u00b0(0.41), 58.8\u00b0(0.17), 64.6\u00b0(0.13), 70.9\u00b0(0.14), 71.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94863", "output": "3.46 6.04 6.51\n116 105 90\nCr 0.000 0.000 0.000\nCr 0.736 0.719 0.471\nCr 0.264 0.281 0.529\nS 0.633 0.978 0.266\nS 0.367 0.022 0.734\nS 0.123 0.448 0.246\nS 0.877 0.552 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 29.5\u00b0(0.07), 35.5\u00b0(0.29), 39.4\u00b0(0.2), 45.4\u00b0(0.35), 49.8\u00b0(0.07), 52.9\u00b0(0.09), 61.7\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122324", "output": "6.10 6.10 6.10\n128 120 82\nLi 0.500 0.500 -0.000\nLi 0.000 0.000 0.000\nV 0.500 0.500 0.500\nV -0.000 0.500 -0.000\nF 0.707 0.707 0.500\nF 0.793 0.293 0.000\nF 0.750 0.267 0.517\nF 0.750 0.749 0.999\nF 0.250 0.251 0.001\nF 0.250 0.733 0.483\nF 0.207 0.707 -0.000\nF 0.293 0.293 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InNi3C.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.05), 32.7\u00b0(0.1), 40.4\u00b0(1.0), 47.0\u00b0(0.54), 68.6\u00b0(0.29), 82.8\u00b0(0.33), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189546", "output": "3.87 3.87 3.87\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nC 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2SeO4.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.45), 20.4\u00b0(0.39), 23.6\u00b0(0.34), 25.1\u00b0(0.37), 26.0\u00b0(0.19), 28.1\u00b0(1.0), 33.9\u00b0(0.33), 35.2\u00b0(0.13), 38.8\u00b0(0.13), 39.4\u00b0(0.15), 41.6\u00b0(0.14), 42.2\u00b0(0.17), 42.6\u00b0(0.19), 46.7\u00b0(0.16), 48.8\u00b0(0.18), 49.8\u00b0(0.14), 50.9\u00b0(0.11), 52.1\u00b0(0.18), 52.7\u00b0(0.13), 53.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10131", "output": "6.43 4.64 8.70\n90 91 90\nHg 0.189 0.066 0.474\nHg 0.811 0.066 0.026\nHg 0.811 0.934 0.526\nHg 0.189 0.934 0.974\nSe 0.500 0.456 0.250\nSe 0.500 0.544 0.750\nO 0.503 0.768 0.594\nO 0.497 0.768 0.906\nO 0.497 0.232 0.406\nO 0.503 0.232 0.094\nO 0.720 0.360 0.759\nO 0.280 0.360 0.741\nO 0.720 0.640 0.259\nO 0.280 0.640 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MnRe.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.35), 29.2\u00b0(0.23), 41.8\u00b0(1.0), 49.5\u00b0(0.2), 51.9\u00b0(0.07), 60.6\u00b0(0.15), 66.8\u00b0(0.08), 68.7\u00b0(0.1), 76.4\u00b0(0.34), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79405", "output": "4.32 4.32 4.32\n59 59 59\nTi -0.000 -0.000 -0.000\nTi 0.500 0.500 0.500\nMn 0.250 0.250 0.250\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlRh2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.28), 39.2\u00b0(1.0), 46.4\u00b0(0.16), 56.7\u00b0(0.18), 62.3\u00b0(0.07), 71.1\u00b0(0.36), 76.2\u00b0(0.05), 84.4\u00b0(0.12), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188101", "output": "4.59 4.59 4.59\n60 60 60\nSc -0.000 0.000 -0.000\nTl 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2CuS3.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 35.7\u00b0(0.11), 51.1\u00b0(0.38), 51.5\u00b0(0.34), 61.0\u00b0(0.26), 75.5\u00b0(0.1), 83.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110584", "output": "3.57 3.57 8.65\n90 90 120\nFe 0.000 0.000 0.269\nFe 0.667 0.333 0.566\nCu 0.333 0.667 0.917\nS 0.000 0.000 0.020\nS 0.667 0.333 0.323\nS 0.333 0.667 0.655"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSi2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.09), 25.1\u00b0(0.6), 34.4\u00b0(0.28), 37.0\u00b0(0.14), 39.5\u00b0(1.0), 40.7\u00b0(0.33), 43.0\u00b0(0.17), 46.3\u00b0(0.63), 56.2\u00b0(0.08), 59.8\u00b0(0.14), 60.7\u00b0(0.12), 65.0\u00b0(0.08), 68.4\u00b0(0.35), 73.3\u00b0(0.15), 78.9\u00b0(0.13), 82.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14569", "output": "4.86 4.86 6.66\n90 90 119\nNb 0.500 0.500 0.333\nNb 0.500 -0.000 0.000\nNb -0.000 0.500 0.667\nSi 0.319 0.160 0.667\nSi 0.160 0.319 0.000\nSi 0.160 0.840 0.333\nSi 0.681 0.840 0.667\nSi 0.840 0.681 0.000\nSi 0.840 0.160 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.28), 30.0\u00b0(1.0), 37.0\u00b0(0.09), 43.0\u00b0(0.17), 48.3\u00b0(0.12), 53.3\u00b0(0.38), 62.4\u00b0(0.11), 66.6\u00b0(0.06), 70.8\u00b0(0.15), 86.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128921", "output": "4.21 4.21 4.21\n90 90 90\nBa 0.500 0.500 0.500\nSc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTiBe.\nThe XRD pattern shows main peaks at: 12.5\u00b0(1.0), 25.2\u00b0(0.2), 38.3\u00b0(0.12), 40.1\u00b0(0.16), 42.2\u00b0(0.44), 48.0\u00b0(0.28), 56.7\u00b0(0.12), 67.5\u00b0(0.09), 80.4\u00b0(0.05), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71621", "output": "2.59 2.59 7.05\n90 90 119\nLi 0.333 0.667 0.689\nTi 0.667 0.333 0.312\nBe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiThPt2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.31), 26.0\u00b0(0.08), 37.0\u00b0(1.0), 43.7\u00b0(0.16), 53.4\u00b0(0.19), 66.8\u00b0(0.38), 78.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107462", "output": "4.85 4.85 4.85\n60 60 59\nLi 0.500 0.500 0.500\nTh 0.000 0.000 0.000\nPt 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb8U.\nThe XRD pattern shows main peaks at: 3.5\u00b0(0.19), 29.8\u00b0(0.35), 30.4\u00b0(0.09), 32.8\u00b0(1.0), 34.5\u00b0(0.81), 52.4\u00b0(0.35), 63.2\u00b0(0.15), 64.3\u00b0(0.13), 86.5\u00b0(0.12), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130108", "output": "3.49 3.49 25.45\n90 90 119\nTb 0.000 0.000 0.219\nTb 0.667 0.333 0.104\nTb 0.667 0.333 0.331\nTb 0.667 0.333 0.556\nTb 0.333 0.667 0.444\nTb 0.333 0.667 0.669\nTb 0.333 0.667 0.896\nTb 0.000 0.000 0.781\nU 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2F6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.47), 20.4\u00b0(1.0), 27.9\u00b0(0.36), 28.8\u00b0(0.28), 32.3\u00b0(0.13), 34.5\u00b0(0.09), 38.6\u00b0(0.59), 40.3\u00b0(0.89), 43.8\u00b0(0.11), 53.7\u00b0(0.14), 54.9\u00b0(0.4), 59.1\u00b0(0.34), 63.1\u00b0(0.23), 71.4\u00b0(0.05), 73.4\u00b0(0.07), 75.0\u00b0(0.12), 76.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48312", "output": "4.36 5.21 5.21\n115 90 90\nLi 0.007 -0.000 0.000\nMn 0.505 0.327 0.676\nMn 0.505 0.676 0.328\nF 0.262 0.990 0.329\nF 0.749 0.013 0.674\nF 0.262 0.329 -0.010\nF 0.736 0.361 0.362\nF 0.749 0.673 0.013\nF 0.274 0.642 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AuI.\nThe XRD pattern shows main peaks at: 11.0\u00b0(1.0), 12.6\u00b0(0.37), 18.0\u00b0(0.17), 21.0\u00b0(0.23), 22.0\u00b0(0.2), 25.3\u00b0(0.08), 27.0\u00b0(0.07), 27.9\u00b0(0.12), 29.2\u00b0(0.21), 29.9\u00b0(0.1), 31.2\u00b0(0.08), 32.7\u00b0(0.08), 33.1\u00b0(0.08), 34.4\u00b0(0.13), 35.1\u00b0(0.13), 37.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80243", "output": "13.21 10.83 10.83\n54 52 52\nRb 0.742 -0.000 0.000\nRb 0.258 0.000 -0.000\nAu 0.500 -0.000 0.000\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCoCl3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.8), 25.9\u00b0(0.72), 30.0\u00b0(0.06), 31.0\u00b0(0.17), 33.9\u00b0(1.0), 34.6\u00b0(0.27), 40.9\u00b0(0.06), 43.1\u00b0(0.27), 43.7\u00b0(0.32), 45.7\u00b0(0.16), 49.9\u00b0(0.1), 51.5\u00b0(0.2), 53.3\u00b0(0.25), 57.1\u00b0(0.19), 58.1\u00b0(0.14), 62.9\u00b0(0.12), 63.7\u00b0(0.1), 64.7\u00b0(0.17), 70.9\u00b0(0.06), 88.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56304", "output": "6.88 6.88 5.76\n90 90 120\nTl 0.667 0.333 0.750\nTl 0.333 0.667 0.250\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nCl 0.163 0.837 0.750\nCl 0.674 0.837 0.750\nCl 0.837 0.674 0.250\nCl 0.837 0.163 0.250\nCl 0.163 0.326 0.750\nCl 0.326 0.163 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TeBr.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.14), 25.0\u00b0(0.19), 29.5\u00b0(1.0), 30.8\u00b0(0.54), 35.7\u00b0(0.1), 44.1\u00b0(0.09), 46.9\u00b0(0.35), 51.4\u00b0(0.36), 60.4\u00b0(0.13), 61.1\u00b0(0.21), 72.1\u00b0(0.22), 75.7\u00b0(0.05), 83.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64751", "output": "7.11 7.11 7.11\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nTe 0.000 0.000 0.000\nBr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBa2RuO6.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 43.4\u00b0(0.29), 53.8\u00b0(0.36), 63.0\u00b0(0.16), 71.5\u00b0(0.17), 79.6\u00b0(0.06), 87.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21819", "output": "5.90 5.90 5.90\n59 60 60\nYb 0.500 0.500 0.500\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nO 0.231 0.769 0.769\nO 0.231 0.769 0.231\nO 0.769 0.231 0.769\nO 0.231 0.231 0.769\nO 0.769 0.231 0.231\nO 0.769 0.769 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CoO3F.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.88), 21.5\u00b0(0.67), 22.9\u00b0(0.56), 26.8\u00b0(0.49), 28.1\u00b0(1.0), 31.8\u00b0(0.99), 33.9\u00b0(0.27), 35.5\u00b0(0.33), 36.6\u00b0(0.7), 39.4\u00b0(0.23), 41.6\u00b0(0.43), 44.3\u00b0(0.19), 46.8\u00b0(0.19), 48.1\u00b0(0.25), 54.0\u00b0(0.2), 55.5\u00b0(0.25), 56.2\u00b0(0.19), 59.4\u00b0(0.21), 63.4\u00b0(0.18), 67.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42605", "output": "5.30 5.30 6.66\n90 90 94\nLi 0.165 0.840 0.496\nLi 0.160 0.835 0.996\nLi 0.585 0.895 0.240\nLi 0.105 0.415 0.740\nLi 0.415 0.105 0.740\nLi 0.895 0.585 0.240\nLi 0.835 0.160 0.996\nLi 0.840 0.165 0.496\nCo 0.382 0.382 0.320\nCo 0.618 0.618 0.820\nO 0.267 0.681 0.248\nO 0.319 0.733 0.748\nO 0.792 0.792 0.013\nO 0.208 0.208 0.513\nO 0.733 0.319 0.748\nO 0.681 0.267 0.248\nF 0.189 0.189 0.949\nF 0.811 0.811 0.449"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBrO.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 20.3\u00b0(0.55), 32.0\u00b0(0.37), 32.6\u00b0(0.55), 36.1\u00b0(0.47), 37.4\u00b0(0.28), 38.8\u00b0(0.42), 41.0\u00b0(0.28), 42.3\u00b0(0.36), 46.3\u00b0(0.25), 50.4\u00b0(0.23), 51.5\u00b0(0.37), 60.4\u00b0(0.11), 64.9\u00b0(0.1), 71.0\u00b0(0.11), 74.9\u00b0(0.09), 76.2\u00b0(0.09), 81.4\u00b0(0.13), 81.8\u00b0(0.11), 83.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135691", "output": "3.03 5.49 7.21\n90 90 90\nAu 0.000 0.500 0.662\nAu 0.500 0.500 0.969\nBr 0.500 0.000 0.345\nBr 0.500 0.500 0.330\nO 0.000 0.000 0.158\nO 0.000 0.000 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2C3.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.42), 28.6\u00b0(0.77), 32.1\u00b0(1.0), 38.2\u00b0(0.54), 48.4\u00b0(0.24), 50.7\u00b0(0.15), 53.0\u00b0(0.63), 57.2\u00b0(0.23), 65.3\u00b0(0.11), 67.2\u00b0(0.05), 69.1\u00b0(0.18), 72.8\u00b0(0.07), 80.0\u00b0(0.13), 83.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154726", "output": "7.63 7.63 7.63\n109 109 109\nLa 0.000 0.500 0.106\nLa 0.500 0.106 0.000\nLa 0.394 0.394 0.394\nLa 0.606 -0.000 0.500\nLa 0.000 0.500 0.606\nLa 0.500 0.606 -0.000\nLa 0.894 0.894 0.894\nLa 0.106 -0.000 0.500\nC 0.300 0.750 0.550\nC 0.200 0.250 0.950\nC 0.750 0.700 0.450\nC 0.550 0.300 0.750\nC 0.950 0.200 0.250\nC 0.050 0.250 0.800\nC 0.450 0.750 0.700\nC 0.800 0.050 0.250\nC 0.700 0.450 0.750\nC 0.250 0.800 0.050\nC 0.250 0.950 0.200\nC 0.750 0.550 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeThZn2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.06), 24.4\u00b0(0.22), 34.8\u00b0(1.0), 43.0\u00b0(0.07), 50.1\u00b0(0.16), 56.5\u00b0(0.09), 62.4\u00b0(0.37), 73.5\u00b0(0.11), 84.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156922", "output": "5.15 5.15 5.15\n59 59 59\nCe 0.250 0.250 0.250\nTh 0.750 0.750 0.750\nZn -0.000 -0.000 -0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UPb2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.19), 26.8\u00b0(0.08), 31.6\u00b0(0.78), 32.3\u00b0(1.0), 32.8\u00b0(0.19), 34.1\u00b0(0.32), 34.7\u00b0(0.9), 40.5\u00b0(0.11), 43.4\u00b0(0.1), 49.2\u00b0(0.22), 52.1\u00b0(0.23), 55.1\u00b0(0.21), 59.7\u00b0(0.34), 61.4\u00b0(0.14), 63.0\u00b0(0.13), 65.6\u00b0(0.08), 81.3\u00b0(0.08), 82.6\u00b0(0.08), 86.2\u00b0(0.08), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93847", "output": "5.96 3.70 8.80\n102 114 71\nU 0.654 0.703 0.061\nU 0.346 0.297 0.939\nPb 0.178 0.014 0.206\nPb 0.822 -0.014 0.794\nPb 0.704 0.349 0.403\nPb 0.296 0.651 0.597"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2CoSb.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.2), 28.2\u00b0(0.06), 40.2\u00b0(1.0), 47.6\u00b0(0.11), 58.2\u00b0(0.17), 73.2\u00b0(0.32), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182899", "output": "4.48 4.48 4.48\n60 60 60\nTi -0.000 -0.000 -0.000\nTi 0.250 0.250 0.250\nCo 0.750 0.750 0.750\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Pb4Au.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.79), 14.2\u00b0(1.0), 23.9\u00b0(0.23), 25.2\u00b0(0.16), 27.0\u00b0(0.18), 28.3\u00b0(0.5), 29.0\u00b0(0.17), 29.4\u00b0(0.18), 29.9\u00b0(0.22), 31.4\u00b0(0.61), 32.6\u00b0(0.7), 35.0\u00b0(0.37), 36.2\u00b0(0.34), 38.7\u00b0(0.19), 41.5\u00b0(0.23), 43.0\u00b0(0.12), 44.8\u00b0(0.18), 49.3\u00b0(0.22), 51.7\u00b0(0.16), 54.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153398", "output": "6.97 7.07 13.21\n90 90 90\nRb 0.178 0.750 -0.000\nRb 0.178 0.750 0.500\nRb 0.822 0.250 0.500\nRb 0.822 0.250 0.000\nRb 0.448 0.250 0.750\nRb 0.552 0.750 0.250\nPb 0.966 0.514 0.750\nPb 0.966 0.986 0.750\nPb 0.034 0.486 0.250\nPb 0.034 0.014 0.250\nPb 0.330 0.250 0.375\nPb 0.330 0.250 0.125\nPb 0.670 0.750 0.875\nPb 0.670 0.750 0.625\nAu 0.681 0.250 0.250\nAu 0.319 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2SiPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.51), 27.5\u00b0(0.35), 39.3\u00b0(1.0), 46.4\u00b0(0.27), 48.6\u00b0(0.1), 56.8\u00b0(0.16), 62.4\u00b0(0.12), 64.2\u00b0(0.13), 71.2\u00b0(0.32), 76.3\u00b0(0.1), 84.5\u00b0(0.11), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184867", "output": "4.59 4.59 4.59\n60 60 60\nSc -0.000 -0.000 -0.000\nSc 0.250 0.250 0.250\nSi 0.750 0.750 0.750\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2GaAg.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.06), 34.1\u00b0(1.0), 49.0\u00b0(0.17), 61.0\u00b0(0.36), 71.8\u00b0(0.11), 81.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111287", "output": "5.26 5.26 5.26\n60 60 60\nNd 0.750 0.750 0.750\nNd 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCuN2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.48), 33.3\u00b0(0.26), 34.9\u00b0(1.0), 35.5\u00b0(0.32), 40.7\u00b0(0.98), 44.6\u00b0(0.11), 54.0\u00b0(0.09), 58.5\u00b0(0.33), 59.3\u00b0(0.31), 69.9\u00b0(0.13), 70.3\u00b0(0.28), 71.0\u00b0(0.13), 73.7\u00b0(0.16), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37077", "output": "3.16 3.16 5.38\n72 72 60\nTa 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nN 0.762 0.762 0.714\nN 0.238 0.238 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCu4S3.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 19.1\u00b0(0.19), 28.8\u00b0(0.32), 29.9\u00b0(0.35), 32.6\u00b0(0.15), 34.0\u00b0(0.46), 38.0\u00b0(0.26), 44.0\u00b0(0.77), 46.7\u00b0(0.53), 47.8\u00b0(0.08), 50.9\u00b0(0.06), 51.4\u00b0(0.26), 55.8\u00b0(0.19), 56.5\u00b0(0.1), 60.0\u00b0(0.1), 68.2\u00b0(0.15), 75.6\u00b0(0.07), 78.4\u00b0(0.07), 84.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8662", "output": "3.89 3.89 9.31\n90 90 90\nK 0.000 0.000 0.500\nCu 0.500 0.000 0.836\nCu 0.000 0.500 0.164\nCu 0.500 0.000 0.164\nCu 0.000 0.500 0.836\nS 0.500 0.500 0.701\nS 0.500 0.500 0.299\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CoF6.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.46), 21.3\u00b0(0.12), 30.2\u00b0(1.0), 37.3\u00b0(0.41), 43.3\u00b0(0.52), 53.7\u00b0(0.37), 62.9\u00b0(0.28), 71.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110318", "output": "5.91 5.91 5.91\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nCo 0.000 0.000 0.000\nF 0.783 0.783 0.217\nF 0.783 0.217 0.783\nF 0.217 0.783 0.217\nF 0.217 0.217 0.783\nF 0.217 0.783 0.783\nF 0.783 0.217 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCrGe.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.08), 34.6\u00b0(0.35), 35.6\u00b0(0.2), 40.4\u00b0(0.69), 41.0\u00b0(0.15), 41.5\u00b0(0.43), 41.9\u00b0(0.95), 42.7\u00b0(1.0), 46.7\u00b0(0.17), 47.4\u00b0(0.09), 65.5\u00b0(0.15), 66.1\u00b0(0.12), 67.2\u00b0(0.15), 68.3\u00b0(0.19), 73.0\u00b0(0.24), 73.9\u00b0(0.13), 74.7\u00b0(0.25), 75.4\u00b0(0.11), 86.1\u00b0(0.08), 87.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144347", "output": "5.19 5.19 7.78\n90 90 121\nNb 0.335 0.665 0.181\nNb 0.663 0.337 0.303\nNb 0.663 0.337 0.697\nNb 0.335 0.665 0.819\nCr 0.007 0.993 0.243\nCr 0.007 0.993 0.757\nCr 0.835 0.672 0.000\nCr 0.328 0.165 0.000\nGe 0.823 0.177 0.000\nGe 0.170 0.338 0.500\nGe 0.662 0.830 0.500\nGe 0.171 0.829 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6RhI3.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.37), 22.9\u00b0(0.14), 28.9\u00b0(0.19), 29.8\u00b0(1.0), 30.3\u00b0(0.24), 37.9\u00b0(0.17), 43.2\u00b0(0.35), 46.8\u00b0(0.27), 49.5\u00b0(0.08), 50.9\u00b0(0.13), 54.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143670", "output": "9.58 9.58 9.58\n108 108 108\nTe 0.932 0.164 0.192\nTe 0.336 0.568 0.308\nTe 0.568 0.308 0.336\nTe 0.836 0.808 0.068\nTe 0.808 0.068 0.836\nTe 0.068 0.836 0.808\nTe 0.308 0.336 0.568\nTe 0.432 0.692 0.664\nTe 0.692 0.664 0.432\nTe 0.164 0.192 0.932\nTe 0.192 0.932 0.164\nTe 0.664 0.432 0.692\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nI 0.480 0.750 0.020\nI 0.980 0.520 0.250\nI 0.250 0.980 0.520\nI 0.520 0.250 0.980\nI 0.750 0.020 0.480\nI 0.020 0.480 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeP3.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.84), 22.0\u00b0(0.59), 24.7\u00b0(0.93), 26.9\u00b0(0.32), 28.7\u00b0(0.52), 32.9\u00b0(1.0), 33.7\u00b0(0.94), 34.6\u00b0(0.6), 39.5\u00b0(0.34), 40.4\u00b0(0.62), 42.4\u00b0(0.52), 44.9\u00b0(0.28), 47.5\u00b0(0.29), 49.3\u00b0(0.36), 51.3\u00b0(0.24), 56.4\u00b0(0.16), 59.5\u00b0(0.28), 63.4\u00b0(0.17), 66.5\u00b0(0.15), 67.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123562", "output": "3.83 4.05 5.62\n93 109 90\nCe 0.337 -0.004 0.674\nP 0.621 0.069 0.242\nP 0.123 0.426 0.247\nP 0.919 0.509 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.72), 26.6\u00b0(0.26), 30.8\u00b0(1.0), 41.2\u00b0(0.54), 46.9\u00b0(0.3), 49.7\u00b0(0.14), 54.9\u00b0(0.14), 57.2\u00b0(0.13), 64.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30067", "output": "11.78 3.87 6.97\n123 150 34\nCd 0.013 0.992 0.015\nCl 0.679 0.243 0.932\nCl 0.346 0.741 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmSe2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.47), 24.3\u00b0(0.25), 26.7\u00b0(1.0), 32.8\u00b0(0.37), 33.7\u00b0(0.11), 36.9\u00b0(0.37), 41.4\u00b0(0.34), 42.2\u00b0(0.2), 42.6\u00b0(0.24), 43.0\u00b0(0.33), 47.1\u00b0(0.14), 49.3\u00b0(0.08), 50.6\u00b0(0.12), 54.4\u00b0(0.17), 58.0\u00b0(0.07), 65.1\u00b0(0.1), 67.5\u00b0(0.09), 68.0\u00b0(0.17), 69.6\u00b0(0.07), 75.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123694", "output": "4.40 4.28 5.94\n90 104 119\nPm 0.000 0.333 0.167\nSe 0.770 0.718 0.433\nSe 0.230 -0.052 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Ru2O7.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.07), 17.0\u00b0(0.09), 31.4\u00b0(1.0), 32.5\u00b0(0.56), 43.3\u00b0(0.16), 46.7\u00b0(0.32), 55.2\u00b0(0.14), 57.3\u00b0(0.35), 65.6\u00b0(0.08), 68.1\u00b0(0.1), 76.9\u00b0(0.07), 77.5\u00b0(0.08), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57865", "output": "3.89 3.89 10.80\n100 100 90\nSr 0.500 0.500 0.000\nSr 0.686 0.686 0.372\nSr 0.314 0.314 0.628\nRu 0.099 0.099 0.197\nRu 0.901 0.901 0.803\nO 0.402 0.902 0.805\nO 0.902 0.402 0.805\nO 0.598 0.098 0.195\nO 0.098 0.598 0.195\nO 0.803 0.803 0.606\nO 0.000 0.000 0.000\nO 0.197 0.197 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au3I.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 41.1\u00b0(0.5), 59.5\u00b0(0.35), 71.1\u00b0(0.41), 74.8\u00b0(0.12), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126897", "output": "4.40 4.40 4.40\n90 90 90\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Ga.\nThe XRD pattern shows main peaks at: 44.8\u00b0(1.0), 65.3\u00b0(0.14), 82.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37189", "output": "4.04 4.04 4.04\n60 60 60\nMn 0.250 0.250 0.250\nMn 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLa2O4.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.05), 26.7\u00b0(0.34), 27.1\u00b0(1.0), 29.7\u00b0(0.49), 33.2\u00b0(0.11), 34.1\u00b0(0.34), 36.6\u00b0(0.34), 40.1\u00b0(0.1), 45.8\u00b0(0.08), 46.5\u00b0(0.2), 47.8\u00b0(0.14), 50.1\u00b0(0.14), 51.0\u00b0(0.29), 51.5\u00b0(0.13), 57.9\u00b0(0.24), 59.3\u00b0(0.09), 60.5\u00b0(0.07), 61.5\u00b0(0.05), 74.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163707", "output": "3.64 6.30 11.79\n90 90 106\nBa 0.114 0.227 0.250\nBa 0.886 0.773 0.750\nLa 0.367 0.735 0.428\nLa 0.367 0.735 0.072\nLa 0.633 0.265 0.572\nLa 0.633 0.265 0.928\nO 0.000 -0.000 -0.000\nO 0.000 -0.000 0.500\nO 0.456 0.912 0.250\nO 0.263 0.526 0.606\nO 0.263 0.526 0.894\nO 0.544 0.088 0.750\nO 0.737 0.474 0.394\nO 0.737 0.474 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbIr.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 55.1\u00b0(0.18), 69.0\u00b0(0.36), 81.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78664", "output": "3.33 3.33 3.33\n90 90 90\nYb 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeIr.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 18.6\u00b0(0.36), 19.0\u00b0(0.22), 23.0\u00b0(0.57), 27.0\u00b0(0.22), 30.3\u00b0(0.17), 33.0\u00b0(0.26), 35.8\u00b0(0.23), 40.3\u00b0(0.13), 41.0\u00b0(0.09), 43.3\u00b0(0.13), 45.4\u00b0(0.14), 47.0\u00b0(0.09), 47.5\u00b0(0.15), 49.1\u00b0(0.09), 49.8\u00b0(0.08), 53.6\u00b0(0.13), 57.0\u00b0(0.07), 58.8\u00b0(0.09), 64.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114615", "output": "6.60 6.60 4.76\n90 90 90\nBe 0.260 0.001 0.000\nGe 0.001 0.317 0.000\nIr -0.022 -0.045 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSe2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.1), 24.0\u00b0(0.5), 30.6\u00b0(0.38), 31.8\u00b0(0.32), 32.4\u00b0(0.68), 37.4\u00b0(1.0), 38.7\u00b0(0.62), 42.8\u00b0(0.05), 43.8\u00b0(0.56), 50.6\u00b0(0.14), 55.1\u00b0(0.25), 59.0\u00b0(0.15), 59.9\u00b0(0.34), 62.9\u00b0(0.06), 63.7\u00b0(0.23), 72.4\u00b0(0.06), 73.0\u00b0(0.12), 73.4\u00b0(0.12), 76.3\u00b0(0.37), 77.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35074", "output": "4.13 4.13 8.45\n90 90 90\nSm 0.500 0.000 0.726\nSm 0.000 0.500 0.274\nSe 0.500 0.500 0.000\nSe 0.000 0.000 0.000\nSe 0.500 0.000 0.368\nSe 0.000 0.500 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNiGe2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.11), 27.3\u00b0(0.13), 29.5\u00b0(0.06), 31.1\u00b0(0.26), 39.0\u00b0(0.64), 40.7\u00b0(1.0), 45.0\u00b0(0.06), 49.7\u00b0(0.07), 56.4\u00b0(0.2), 61.0\u00b0(0.09), 65.8\u00b0(0.07), 71.8\u00b0(0.38), 75.1\u00b0(0.12), 83.8\u00b0(0.07), 85.7\u00b0(0.06), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183091", "output": "3.27 3.27 6.05\n90 90 90\nHf 0.500 0.500 0.630\nNi 0.000 -0.000 0.926\nGe 0.000 0.000 0.361\nGe 0.500 0.500 0.094"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2NiRhO6.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.08), 31.6\u00b0(0.19), 32.2\u00b0(1.0), 33.7\u00b0(0.05), 45.8\u00b0(0.2), 46.5\u00b0(0.11), 47.4\u00b0(0.08), 52.6\u00b0(0.07), 56.7\u00b0(0.1), 57.5\u00b0(0.21), 67.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169022", "output": "5.54 5.66 7.80\n90 89 90\nLa 0.489 0.552 0.250\nLa 0.011 0.052 0.250\nLa 0.511 0.448 0.750\nLa 0.989 0.948 0.750\nNi 0.000 0.500 -0.000\nNi 0.500 0.000 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.000 -0.000\nO 0.201 0.794 0.045\nO 0.299 0.294 0.455\nO 0.796 0.204 0.544\nO 0.704 0.704 0.956\nO 0.799 0.206 0.955\nO 0.701 0.706 0.545\nO 0.204 0.796 0.456\nO 0.296 0.296 0.044\nO 0.586 0.982 0.254\nO 0.914 0.482 0.246\nO 0.414 0.018 0.746\nO 0.086 0.518 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Mn2Ga.\nThe XRD pattern shows main peaks at: 42.2\u00b0(1.0), 61.0\u00b0(0.13), 77.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194670", "output": "3.04 3.04 9.06\n90 90 90\nTi 0.000 0.000 0.000\nTi 0.000 0.000 0.687\nTi -0.000 0.000 0.313\nMn 0.500 0.500 0.833\nMn 0.500 0.500 0.167\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErBi.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 40.7\u00b0(0.76), 50.4\u00b0(0.25), 59.0\u00b0(0.12), 66.8\u00b0(0.34), 74.1\u00b0(0.27), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18353", "output": "4.43 4.43 4.43\n60 60 60\nEr 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuO.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.07), 34.8\u00b0(0.2), 35.3\u00b0(1.0), 43.6\u00b0(0.12), 44.1\u00b0(0.12), 56.7\u00b0(0.12), 57.3\u00b0(0.27), 62.5\u00b0(0.13), 62.8\u00b0(0.12), 63.7\u00b0(0.15), 74.5\u00b0(0.12), 75.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177980", "output": "2.92 2.92 5.16\n89 89 89\nCu 0.000 0.500 0.500\nCu 0.500 -0.000 -0.000\nO 0.498 0.502 0.750\nO 0.502 0.498 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBePd2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.06), 30.1\u00b0(0.52), 31.3\u00b0(1.0), 44.0\u00b0(0.93), 44.8\u00b0(0.48), 54.9\u00b0(0.37), 56.6\u00b0(0.05), 62.6\u00b0(0.06), 65.2\u00b0(0.15), 71.7\u00b0(0.14), 73.5\u00b0(0.16), 74.1\u00b0(0.17), 80.3\u00b0(0.13), 82.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187077", "output": "2.86 2.86 5.93\n90 90 90\nBe 0.500 0.500 0.000\nPd 0.000 0.000 0.769\nPd -0.000 -0.000 0.231\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIrO2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.32), 26.1\u00b0(0.58), 33.8\u00b0(1.0), 37.1\u00b0(0.55), 39.5\u00b0(0.07), 48.6\u00b0(0.39), 53.8\u00b0(0.07), 56.1\u00b0(0.22), 58.2\u00b0(0.22), 64.8\u00b0(0.28), 69.0\u00b0(0.12), 71.1\u00b0(0.09), 73.4\u00b0(0.1), 79.1\u00b0(0.09), 83.2\u00b0(0.13), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186169", "output": "7.06 7.06 7.06\n25 25 25\nCd -0.000 -0.000 -0.000\nIr 0.500 0.500 0.500\nO 0.121 0.121 0.121\nO 0.879 0.879 0.879"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeIr4Pd.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.82), 24.5\u00b0(0.05), 41.2\u00b0(1.0), 43.2\u00b0(0.76), 50.3\u00b0(0.26), 55.1\u00b0(0.19), 67.0\u00b0(0.31), 73.8\u00b0(0.33), 77.8\u00b0(0.15), 88.2\u00b0(0.12), 89.5\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65055", "output": "5.13 5.13 5.13\n60 60 60\nBe 0.000 0.000 0.000\nIr 0.124 0.625 0.625\nIr 0.625 0.625 0.625\nIr 0.625 0.124 0.625\nIr 0.625 0.625 0.124\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Al2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.5), 28.3\u00b0(0.46), 31.0\u00b0(0.38), 32.4\u00b0(1.0), 33.3\u00b0(0.1), 34.3\u00b0(0.74), 34.8\u00b0(0.66), 36.8\u00b0(0.23), 45.9\u00b0(0.15), 48.4\u00b0(0.15), 50.9\u00b0(0.11), 52.3\u00b0(0.18), 53.5\u00b0(0.28), 55.0\u00b0(0.14), 56.0\u00b0(0.09), 57.8\u00b0(0.11), 58.6\u00b0(0.12), 61.0\u00b0(0.23), 63.2\u00b0(0.13), 68.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154810", "output": "8.16 8.16 7.52\n90 90 90\nHo 0.000 0.500 0.506\nHo 0.797 0.797 0.756\nHo 0.203 0.203 0.756\nHo 0.650 0.350 0.756\nHo 0.350 0.650 0.756\nHo 0.850 0.850 0.256\nHo 0.150 0.150 0.256\nHo 0.500 0.000 0.006\nHo 0.500 0.000 0.506\nHo 0.703 0.297 0.256\nHo 0.000 0.500 0.006\nHo 0.297 0.703 0.256\nAl 0.881 0.119 0.951\nAl 0.119 0.881 0.951\nAl 0.619 0.619 0.451\nAl 0.381 0.381 0.451\nAl 0.881 0.119 0.561\nAl 0.119 0.881 0.561\nAl 0.619 0.619 0.061\nAl 0.381 0.381 0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPb3.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 35.0\u00b0(0.42), 39.7\u00b0(0.14), 50.3\u00b0(0.16), 53.9\u00b0(0.25), 60.6\u00b0(0.36), 65.9\u00b0(0.13), 82.5\u00b0(0.08), 84.4\u00b0(0.08), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104737", "output": "3.63 3.63 9.09\n90 90 90\nHg 0.000 0.000 0.000\nPb 0.500 0.500 0.238\nPb 0.500 0.500 0.762\nPb 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3P4Pd7.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.1), 24.1\u00b0(0.11), 30.2\u00b0(0.2), 30.9\u00b0(0.18), 35.1\u00b0(0.18), 36.0\u00b0(1.0), 36.8\u00b0(0.69), 37.4\u00b0(0.19), 38.2\u00b0(0.29), 39.5\u00b0(0.27), 43.3\u00b0(0.29), 45.1\u00b0(0.45), 46.1\u00b0(0.09), 48.6\u00b0(0.1), 58.4\u00b0(0.08), 60.5\u00b0(0.15), 64.3\u00b0(0.2), 67.1\u00b0(0.14), 68.6\u00b0(0.17), 77.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165482", "output": "4.02 8.22 7.97\n71 75 75\nTb 0.320 0.677 0.684\nTb 0.680 0.323 0.316\nTb 0.000 -0.000 0.000\nP 0.658 0.748 0.935\nP 0.342 0.252 0.065\nP 0.106 0.180 0.608\nP 0.894 0.820 0.392\nPd 0.695 0.970 0.640\nPd 0.305 0.030 0.360\nPd 0.490 0.285 0.736\nPd 0.168 0.578 0.087\nPd 0.510 0.715 0.264\nPd 0.832 0.422 0.913\nPd 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDy2Os.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.27), 25.9\u00b0(0.08), 36.9\u00b0(1.0), 43.6\u00b0(0.15), 53.2\u00b0(0.17), 58.4\u00b0(0.07), 66.5\u00b0(0.36), 71.1\u00b0(0.05), 78.5\u00b0(0.1), 82.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40510", "output": "4.87 4.87 4.87\n59 60 59\nLi 0.250 0.250 0.250\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnO3.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.06), 33.9\u00b0(1.0), 34.7\u00b0(0.19), 40.6\u00b0(0.05), 43.5\u00b0(0.06), 48.3\u00b0(0.15), 49.1\u00b0(0.24), 50.6\u00b0(0.05), 55.9\u00b0(0.08), 60.1\u00b0(0.24), 60.9\u00b0(0.12), 61.8\u00b0(0.24), 71.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57382", "output": "5.16 5.35 7.53\n90 90 90\nTi 0.500 0.000 0.500\nTi 0.000 0.500 0.000\nTi 0.500 0.000 0.000\nTi 0.000 0.500 0.500\nMn 0.010 0.951 0.750\nMn 0.990 0.049 0.250\nMn 0.510 0.549 0.250\nMn 0.490 0.451 0.750\nO 0.381 0.949 0.250\nO 0.119 0.449 0.250\nO 0.619 0.051 0.750\nO 0.684 0.311 0.062\nO 0.881 0.551 0.750\nO 0.316 0.689 0.938\nO 0.816 0.811 0.438\nO 0.184 0.189 0.938\nO 0.684 0.311 0.438\nO 0.816 0.811 0.062\nO 0.184 0.189 0.562\nO 0.316 0.689 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 47.5\u00b0(0.19), 59.1\u00b0(0.39), 69.4\u00b0(0.11), 79.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25399", "output": "3.32 3.32 3.32\n109 109 109\nHg 0.333 1.000 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiP.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.12), 30.4\u00b0(0.2), 33.2\u00b0(0.29), 37.5\u00b0(1.0), 42.8\u00b0(0.29), 49.0\u00b0(0.23), 52.1\u00b0(0.53), 65.9\u00b0(0.17), 69.7\u00b0(0.06), 74.3\u00b0(0.06), 88.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18955", "output": "3.51 3.51 11.74\n90 90 120\nTi 0.333 0.667 0.383\nTi 0.667 0.333 0.883\nTi 0.667 0.333 0.617\nTi 0.333 0.667 0.117\nP 0.667 0.333 0.250\nP 0.333 0.667 0.750\nP 0.000 0.000 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNiF4.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.17), 27.2\u00b0(1.0), 28.5\u00b0(0.11), 29.6\u00b0(0.73), 30.4\u00b0(0.74), 33.5\u00b0(0.62), 35.4\u00b0(0.14), 36.5\u00b0(0.17), 41.5\u00b0(0.16), 44.3\u00b0(0.27), 48.2\u00b0(0.4), 49.6\u00b0(0.16), 50.9\u00b0(0.27), 54.0\u00b0(0.28), 55.2\u00b0(0.24), 58.9\u00b0(0.1), 59.5\u00b0(0.19), 60.1\u00b0(0.1), 62.8\u00b0(0.1), 65.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9537", "output": "4.96 5.47 6.23\n106 120 89\nZn 0.767 0.814 0.520\nZn 0.234 0.189 0.480\nNi 0.000 0.502 -0.000\nNi 0.500 0.002 -0.000\nF 0.098 0.175 0.769\nF 0.439 0.522 0.254\nF 0.903 0.828 0.230\nF 0.894 0.292 0.185\nF 0.561 0.481 0.745\nF 0.506 -0.054 0.683\nF 0.107 0.712 0.814\nF 0.494 0.058 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl6S.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.22), 29.7\u00b0(0.29), 31.4\u00b0(1.0), 31.9\u00b0(0.08), 40.9\u00b0(0.19), 48.7\u00b0(0.18), 53.8\u00b0(0.22), 58.1\u00b0(0.18), 59.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50057", "output": "6.02 6.48 6.48\n120 90 89\nTl 0.990 0.333 0.036\nTl 0.468 0.333 0.296\nTl 0.467 0.703 0.035\nTl 0.990 0.704 0.666\nTl 0.468 0.964 0.666\nTl 0.989 0.963 0.295\nS 0.730 0.334 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrMoAs2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.09), 30.3\u00b0(0.21), 32.3\u00b0(0.49), 33.5\u00b0(0.09), 34.0\u00b0(0.95), 40.8\u00b0(0.29), 42.0\u00b0(0.49), 42.4\u00b0(0.68), 43.4\u00b0(1.0), 46.0\u00b0(0.29), 48.5\u00b0(0.33), 51.5\u00b0(0.34), 55.0\u00b0(0.33), 56.2\u00b0(0.08), 61.0\u00b0(0.09), 65.2\u00b0(0.13), 71.5\u00b0(0.29), 74.4\u00b0(0.13), 76.3\u00b0(0.17), 84.0\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111083", "output": "3.34 5.90 6.28\n90 90 90\nCr 0.000 0.513 0.433\nCr 0.000 0.013 0.567\nMo 0.500 0.491 0.063\nMo 0.500 0.991 0.937\nAs 0.500 0.306 0.665\nAs 0.500 0.806 0.335\nAs 0.000 0.690 0.806\nAs 0.000 0.190 0.194"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb7Rh3.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.12), 30.9\u00b0(0.41), 31.5\u00b0(1.0), 35.0\u00b0(0.56), 36.1\u00b0(0.44), 36.8\u00b0(0.34), 40.7\u00b0(0.12), 41.2\u00b0(0.09), 45.3\u00b0(0.06), 49.4\u00b0(0.13), 51.7\u00b0(0.09), 55.4\u00b0(0.25), 56.0\u00b0(0.22), 56.4\u00b0(0.25), 60.2\u00b0(0.07), 84.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154981", "output": "9.77 9.77 6.15\n90 90 120\nTb 0.247 0.124 0.251\nTb 0.541 0.082 0.554\nTb 0.459 0.541 0.054\nTb 0.082 0.541 0.054\nTb 0.459 0.918 0.054\nTb 0.124 0.876 0.751\nTb 0.753 0.876 0.751\nTb 0.124 0.247 0.751\nTb 0.876 0.124 0.251\nTb 0.541 0.459 0.554\nTb 0.876 0.753 0.251\nTb 0.333 0.667 0.544\nTb 0.667 0.333 0.044\nTb 0.918 0.459 0.554\nRh 0.810 0.190 0.816\nRh 0.380 0.190 0.816\nRh 0.810 0.620 0.816\nRh 0.190 0.810 0.316\nRh 0.620 0.810 0.316\nRh 0.190 0.380 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfU3.\nThe XRD pattern shows main peaks at: 34.6\u00b0(0.62), 35.3\u00b0(0.54), 36.0\u00b0(1.0), 39.0\u00b0(0.62), 50.3\u00b0(0.49), 57.8\u00b0(0.06), 60.9\u00b0(0.34), 63.8\u00b0(0.19), 65.1\u00b0(0.07), 65.9\u00b0(0.15), 69.6\u00b0(0.07), 74.7\u00b0(0.07), 75.4\u00b0(0.13), 75.8\u00b0(0.23), 76.3\u00b0(0.1), 83.2\u00b0(0.15), 85.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123488", "output": "2.90 5.73 5.08\n90 90 90\nHf 0.000 0.112 0.750\nU 0.500 0.395 0.250\nU 0.500 0.608 0.750\nU 0.000 0.886 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAl3Cu2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.11), 21.9\u00b0(0.35), 29.2\u00b0(0.29), 33.4\u00b0(0.6), 38.8\u00b0(0.15), 40.3\u00b0(1.0), 44.7\u00b0(0.17), 57.0\u00b0(0.25), 59.7\u00b0(0.11), 60.6\u00b0(0.08), 64.4\u00b0(0.24), 70.2\u00b0(0.13), 74.5\u00b0(0.06), 77.6\u00b0(0.1), 79.4\u00b0(0.13), 87.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100302", "output": "5.36 5.36 4.05\n90 90 120\nTb 0.000 0.000 0.000\nAl 0.500 0.000 0.500\nAl -0.000 0.500 0.500\nAl 0.500 0.500 0.500\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4HfN4.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.38), 18.4\u00b0(0.48), 19.0\u00b0(0.26), 20.3\u00b0(0.17), 21.7\u00b0(0.2), 23.1\u00b0(0.19), 26.6\u00b0(0.08), 30.2\u00b0(0.13), 30.8\u00b0(0.21), 31.5\u00b0(1.0), 34.0\u00b0(0.1), 35.6\u00b0(0.33), 36.2\u00b0(0.31), 37.3\u00b0(0.33), 38.8\u00b0(0.1), 51.2\u00b0(0.05), 52.1\u00b0(0.2), 52.9\u00b0(0.14), 53.5\u00b0(0.13), 64.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176043", "output": "6.10 6.10 9.26\n70 81 68\nCa 0.732 0.617 0.193\nCa 0.268 0.383 0.807\nCa 0.755 0.244 0.992\nCa 0.245 0.756 0.008\nCa 0.737 0.474 0.574\nCa 0.263 0.526 0.426\nCa 0.245 0.945 0.597\nCa 0.755 0.055 0.403\nHf 0.719 0.843 0.763\nHf 0.281 0.157 0.237\nN 0.985 0.699 0.615\nN 0.015 0.301 0.385\nN 0.847 0.853 0.953\nN 0.153 0.147 0.047\nN 0.511 0.623 0.802\nN 0.489 0.377 0.198\nN 0.487 0.818 0.379\nN 0.513 0.182 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr7Ir3.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.31), 27.9\u00b0(0.08), 29.7\u00b0(0.45), 30.2\u00b0(1.0), 33.1\u00b0(0.15), 33.5\u00b0(0.81), 34.6\u00b0(0.72), 35.2\u00b0(0.68), 39.0\u00b0(0.26), 41.7\u00b0(0.13), 43.3\u00b0(0.16), 47.0\u00b0(0.26), 47.3\u00b0(0.16), 53.0\u00b0(0.3), 53.8\u00b0(0.26), 57.7\u00b0(0.11), 59.8\u00b0(0.13), 69.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145207", "output": "10.21 10.21 6.39\n90 90 120\nPr 0.333 0.667 0.467\nPr 0.461 0.922 0.943\nPr 0.078 0.539 0.943\nPr 0.461 0.539 0.943\nPr 0.539 0.078 0.443\nPr 0.539 0.461 0.443\nPr 0.874 0.748 0.744\nPr 0.922 0.461 0.443\nPr 0.874 0.126 0.744\nPr 0.126 0.252 0.244\nPr 0.748 0.874 0.244\nPr 0.126 0.874 0.244\nPr 0.667 0.333 0.967\nPr 0.252 0.126 0.744\nIr 0.624 0.812 0.691\nIr 0.812 0.188 0.191\nIr 0.376 0.188 0.191\nIr 0.812 0.624 0.191\nIr 0.188 0.812 0.691\nIr 0.188 0.376 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2I6.\nThe XRD pattern shows main peaks at: 7.3\u00b0(0.15), 21.7\u00b0(0.31), 24.4\u00b0(0.38), 26.1\u00b0(0.56), 26.7\u00b0(1.0), 27.2\u00b0(0.84), 28.2\u00b0(0.39), 30.8\u00b0(0.13), 32.1\u00b0(0.28), 32.8\u00b0(0.15), 35.2\u00b0(0.34), 36.8\u00b0(0.18), 38.6\u00b0(0.16), 41.5\u00b0(0.23), 43.7\u00b0(0.09), 45.3\u00b0(0.1), 46.1\u00b0(0.21), 49.1\u00b0(0.12), 50.4\u00b0(0.08), 56.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42943", "output": "7.66 12.74 8.17\n89 90 72\nBa 0.781 -0.000 0.750\nBa 0.219 0.000 0.250\nCa 0.407 0.659 0.845\nCa 0.934 0.659 0.345\nCa 0.066 0.341 0.655\nCa 0.593 0.341 0.155\nI 0.824 0.216 0.461\nI 0.960 0.216 0.961\nI 0.197 0.424 0.318\nI 0.380 0.424 0.818\nI 0.620 0.576 0.182\nI 0.176 0.784 0.539\nI 0.040 0.784 0.039\nI 0.348 0.128 0.588\nI 0.652 0.872 0.412\nI 0.476 0.872 0.912\nI 0.803 0.576 0.682\nI 0.524 0.128 0.088"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCoO5.\nThe XRD pattern shows main peaks at: 7.6\u00b0(0.36), 15.2\u00b0(0.08), 17.8\u00b0(0.06), 18.8\u00b0(1.0), 22.8\u00b0(0.06), 37.0\u00b0(0.37), 38.7\u00b0(0.06), 44.8\u00b0(0.66), 49.1\u00b0(0.08), 58.9\u00b0(0.09), 64.9\u00b0(0.14), 65.7\u00b0(0.07), 69.0\u00b0(0.06), 83.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140701", "output": "2.84 4.99 11.82\n94 96 89\nLi 0.896 0.307 0.791\nLi 0.294 0.093 0.588\nLi 0.704 0.892 0.409\nLi 0.105 0.699 0.212\nLi 0.501 0.500 0.001\nLi 0.796 0.600 0.592\nMn 0.002 0.004 0.003\nMn 0.396 0.792 0.793\nCo 0.600 0.200 0.201\nCo 0.202 0.402 0.404\nO 0.548 0.868 0.097\nO 0.455 0.131 0.910\nO 0.856 0.940 0.713\nO 0.245 0.729 0.491\nO 0.651 0.517 0.302\nO 0.051 0.327 0.103\nO 0.356 0.477 0.712\nO 0.744 0.263 0.487\nO 0.146 0.080 0.291\nO 0.950 0.680 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNbC2.\nThe XRD pattern shows main peaks at: 33.7\u00b0(1.0), 39.1\u00b0(0.86), 56.5\u00b0(0.4), 67.4\u00b0(0.36), 70.9\u00b0(0.13), 84.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106312", "output": "5.66 5.66 5.66\n33 33 33\nZr 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nC 0.247 0.247 0.247\nC 0.753 0.753 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg4CdAg5.\nThe XRD pattern shows main peaks at: 5.3\u00b0(0.16), 26.8\u00b0(0.23), 38.3\u00b0(1.0), 47.4\u00b0(0.07), 55.4\u00b0(0.12), 62.6\u00b0(0.06), 69.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110214", "output": "3.32 3.32 16.65\n90 90 90\nMg 0.500 0.500 0.203\nMg 0.500 0.500 0.401\nMg 0.500 0.500 0.599\nMg 0.500 0.500 0.797\nCd 0.500 0.500 0.000\nAg 0.000 0.000 0.893\nAg 0.000 0.000 0.107\nAg 0.000 0.000 0.302\nAg 0.000 0.000 0.500\nAg 0.000 0.000 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAsIr.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.7), 41.4\u00b0(1.0), 49.0\u00b0(0.33), 60.0\u00b0(0.16), 66.0\u00b0(0.14), 75.5\u00b0(0.34), 81.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115411", "output": "4.36 4.36 4.36\n60 60 60\nZr 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTc2W.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.11), 40.0\u00b0(1.0), 57.9\u00b0(0.18), 72.8\u00b0(0.35), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40003", "output": "4.50 4.50 4.50\n60 60 60\nHf 0.250 0.250 0.250\nTc 0.000 0.000 0.000\nTc 0.500 0.500 0.500\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Ni2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.33), 25.4\u00b0(0.35), 31.4\u00b0(0.29), 45.1\u00b0(1.0), 48.7\u00b0(0.15), 65.5\u00b0(0.3), 82.9\u00b0(0.31), 83.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19613", "output": "4.04 4.04 4.91\n90 90 120\nAl 0.000 0.000 0.000\nAl 0.333 0.667 0.352\nAl 0.667 0.333 0.648\nNi 0.333 0.667 0.851\nNi 0.667 0.333 0.149"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaPb2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.67), 32.8\u00b0(0.27), 33.4\u00b0(0.26), 34.4\u00b0(1.0), 42.9\u00b0(0.26), 47.5\u00b0(0.1), 49.1\u00b0(0.19), 55.4\u00b0(0.25), 60.3\u00b0(0.21), 62.4\u00b0(0.09), 65.9\u00b0(0.07), 72.6\u00b0(0.12), 73.2\u00b0(0.24), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68422", "output": "6.14 6.14 6.14\n139 139 58\nBe 0.500 0.500 0.000\nGa 0.750 0.250 0.500\nPb 0.000 0.000 0.000\nPb 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Cu4Sn4.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.08), 33.4\u00b0(1.0), 34.3\u00b0(0.92), 36.8\u00b0(0.19), 37.8\u00b0(0.07), 40.6\u00b0(0.38), 43.4\u00b0(0.22), 45.4\u00b0(0.23), 46.0\u00b0(0.08), 50.3\u00b0(0.09), 52.9\u00b0(0.08), 53.4\u00b0(0.13), 55.3\u00b0(0.09), 56.0\u00b0(0.09), 61.0\u00b0(0.14), 66.6\u00b0(0.09), 68.8\u00b0(0.08), 69.4\u00b0(0.11), 69.9\u00b0(0.12), 76.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151210", "output": "8.40 8.40 8.40\n149 131 58\nHo 0.500 0.000 0.500\nHo 0.869 0.869 -0.000\nHo 0.131 0.131 -0.000\nCu 0.860 0.671 0.190\nCu 0.140 0.329 0.810\nCu 0.519 0.329 0.190\nCu 0.481 0.671 0.810\nSn 0.284 0.784 0.500\nSn 0.716 0.216 0.500\nSn 0.204 0.500 0.704\nSn 0.796 0.500 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V5O12.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.08), 19.8\u00b0(0.17), 21.5\u00b0(1.0), 22.8\u00b0(0.09), 23.8\u00b0(0.22), 29.5\u00b0(0.45), 40.6\u00b0(0.31), 41.5\u00b0(0.06), 47.2\u00b0(0.37), 48.9\u00b0(0.07), 54.4\u00b0(0.12), 60.3\u00b0(0.08), 62.3\u00b0(0.09), 65.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146622", "output": "4.90 4.90 9.03\n87 87 113\nV 0.949 0.051 0.500\nV 0.950 0.477 0.217\nV 0.523 0.050 0.783\nV 0.571 0.429 0.500\nV 0.390 0.610 -0.000\nO 0.201 0.698 0.855\nO 0.302 0.799 0.145\nO 0.262 0.390 0.394\nO 0.610 0.738 0.606\nO 0.466 0.309 0.876\nO 0.716 0.191 0.367\nO 0.262 0.084 0.610\nO 0.809 0.284 0.633\nO 0.726 0.924 0.903\nO 0.076 0.274 0.097\nO 0.691 0.534 0.124\nO 0.916 0.738 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMn4Cu3O12.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 39.5\u00b0(0.06), 50.6\u00b0(0.29), 63.1\u00b0(0.49), 74.4\u00b0(0.12), 85.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154867", "output": "6.25 6.25 6.25\n109 109 109\nCa 0.000 0.000 0.000\nMn 0.500 0.000 0.000\nMn -0.000 0.000 0.500\nMn 0.500 0.500 0.500\nMn -0.000 0.500 0.000\nCu 0.500 0.500 0.000\nCu -0.000 0.500 0.500\nCu 0.500 0.000 0.500\nO 0.482 0.180 0.302\nO 0.518 0.820 0.698\nO 0.180 0.302 0.482\nO 0.820 0.698 0.518\nO 0.180 0.698 0.878\nO 0.302 0.122 0.820\nO 0.698 0.518 0.820\nO 0.302 0.482 0.180\nO 0.122 0.820 0.302\nO 0.698 0.878 0.180\nO 0.820 0.302 0.122\nO 0.878 0.180 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAl2Ag2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.35), 30.9\u00b0(0.78), 31.4\u00b0(1.0), 34.4\u00b0(0.62), 43.9\u00b0(0.7), 44.2\u00b0(0.46), 46.9\u00b0(0.09), 55.2\u00b0(0.39), 62.3\u00b0(0.07), 64.1\u00b0(0.45), 71.1\u00b0(0.1), 73.1\u00b0(0.13), 75.1\u00b0(0.14), 79.5\u00b0(0.13), 81.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155540", "output": "6.63 6.63 6.63\n144 144 51\nHo 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAg 0.388 0.388 0.000\nAg 0.612 0.612 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ru2HRhW.\nThe XRD pattern shows main peaks at: 40.0\u00b0(1.0), 46.2\u00b0(0.33), 47.2\u00b0(0.14), 67.4\u00b0(0.11), 68.2\u00b0(0.19), 81.4\u00b0(0.24), 82.8\u00b0(0.11), 86.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187567", "output": "3.93 3.93 3.85\n90 90 90\nRu 0.000 0.500 -0.000\nRu 0.500 -0.000 0.000\nRh 0.000 -0.000 0.500\nW 0.500 0.500 0.500\nH 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc2Tl.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.69), 25.1\u00b0(0.22), 35.7\u00b0(1.0), 42.2\u00b0(0.4), 44.1\u00b0(0.07), 51.4\u00b0(0.18), 56.4\u00b0(0.17), 58.0\u00b0(0.1), 64.2\u00b0(0.37), 68.6\u00b0(0.13), 75.7\u00b0(0.11), 79.8\u00b0(0.12), 81.2\u00b0(0.06), 86.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39979", "output": "5.03 5.03 5.03\n60 60 60\nMg 0.250 0.250 0.250\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgB2C8N8.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.8), 15.0\u00b0(0.21), 19.9\u00b0(1.0), 22.7\u00b0(0.53), 27.3\u00b0(0.37), 30.4\u00b0(0.48), 33.1\u00b0(0.24), 38.2\u00b0(0.44), 40.5\u00b0(0.26), 42.8\u00b0(0.13), 46.4\u00b0(0.12), 50.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29547", "output": "7.83 7.83 5.91\n90 90 120\nHg 0.000 0.000 0.000\nB 0.667 0.333 0.391\nB 0.333 0.667 0.609\nC 0.223 0.777 0.700\nC 0.667 0.333 0.659\nC 0.777 0.223 0.300\nC 0.446 0.223 0.300\nC 0.333 0.667 0.341\nC 0.554 0.777 0.700\nC 0.777 0.554 0.300\nC 0.223 0.446 0.700\nN 0.667 0.333 0.856\nN 0.142 0.285 0.763\nN 0.142 0.858 0.763\nN 0.285 0.142 0.237\nN 0.858 0.715 0.237\nN 0.715 0.858 0.763\nN 0.333 0.667 0.144\nN 0.858 0.142 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIn4Ir.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.27), 14.9\u00b0(0.35), 28.7\u00b0(0.23), 30.8\u00b0(0.61), 31.6\u00b0(1.0), 34.9\u00b0(0.27), 36.4\u00b0(0.79), 38.1\u00b0(0.19), 38.6\u00b0(0.42), 39.3\u00b0(0.18), 40.6\u00b0(0.47), 41.4\u00b0(0.21), 43.4\u00b0(0.17), 46.4\u00b0(0.13), 54.5\u00b0(0.15), 55.4\u00b0(0.14), 59.4\u00b0(0.13), 61.0\u00b0(0.22), 61.5\u00b0(0.18), 70.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85602", "output": "4.45 8.08 8.72\n90 90 90\nBa 0.000 0.608 0.250\nBa 0.000 0.392 0.750\nIn 0.500 0.943 0.250\nIn 0.500 0.057 0.750\nIn 0.500 0.700 0.568\nIn 0.500 0.300 0.432\nIn 0.000 0.000 0.000\nIn 0.500 0.700 0.932\nIn 0.500 0.300 0.068\nIn 0.000 0.000 0.500\nIr 0.000 0.815 0.750\nIr 0.000 0.185 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHfO2.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.53), 27.2\u00b0(0.45), 33.5\u00b0(1.0), 38.9\u00b0(0.9), 43.7\u00b0(0.27), 48.2\u00b0(0.21), 56.2\u00b0(0.61), 59.9\u00b0(0.12), 63.5\u00b0(0.09), 67.1\u00b0(0.37), 70.5\u00b0(0.2), 73.9\u00b0(0.06), 77.1\u00b0(0.11), 83.5\u00b0(0.07), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138449", "output": "3.28 3.28 4.62\n90 90 90\nCa 0.500 0.500 0.503\nHf 0.000 0.000 0.002\nO 0.000 0.000 0.502\nO 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbRh.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.15), 29.7\u00b0(0.87), 42.2\u00b0(1.0), 42.8\u00b0(0.91), 53.0\u00b0(0.15), 58.1\u00b0(0.13), 61.7\u00b0(0.29), 70.3\u00b0(0.13), 71.4\u00b0(0.06), 78.0\u00b0(0.29), 78.4\u00b0(0.15), 87.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190296", "output": "4.23 4.23 5.28\n90 90 120\nBe 0.333 0.667 0.750\nBe 0.667 0.333 0.250\nNb 0.000 0.000 0.000\nNb 0.000 0.000 0.500\nRh 0.333 0.667 0.250\nRh 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InHg3.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.22), 32.2\u00b0(0.25), 35.0\u00b0(1.0), 45.3\u00b0(0.16), 55.0\u00b0(0.18), 59.3\u00b0(0.22), 65.2\u00b0(0.22), 66.9\u00b0(0.15), 85.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102944", "output": "6.68 6.68 5.55\n90 90 120\nIn 0.333 0.667 0.750\nIn 0.667 0.333 0.250\nHg 0.166 0.332 0.250\nHg 0.668 0.834 0.250\nHg 0.166 0.834 0.250\nHg 0.834 0.668 0.750\nHg 0.332 0.166 0.750\nHg 0.834 0.166 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSe2.\nThe XRD pattern shows main peaks at: 2.4\u00b0(1.0), 4.8\u00b0(0.13), 12.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29189", "output": "3.44 3.44 36.66\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.231\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.139\nSe 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4Ge3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.15), 30.6\u00b0(1.0), 36.4\u00b0(0.6), 48.3\u00b0(0.15), 50.4\u00b0(0.29), 62.0\u00b0(0.09), 63.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56552", "output": "8.00 8.00 8.00\n109 109 109\nPr 0.369 0.500 0.000\nPr 0.869 0.500 0.000\nPr 0.631 0.631 0.631\nPr 0.500 0.000 0.369\nPr 0.131 0.131 0.131\nPr 0.000 0.869 0.500\nPr 0.500 0.000 0.869\nPr 0.000 0.369 0.500\nGe 0.875 0.125 0.750\nGe 0.750 0.875 0.125\nGe 0.250 0.625 0.375\nGe 0.625 0.375 0.250\nGe 0.125 0.750 0.875\nGe 0.375 0.250 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2O4.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.11), 29.6\u00b0(0.11), 30.3\u00b0(0.23), 35.0\u00b0(1.0), 36.3\u00b0(0.35), 37.1\u00b0(0.18), 42.3\u00b0(0.12), 44.5\u00b0(0.06), 56.1\u00b0(0.24), 57.0\u00b0(0.08), 58.7\u00b0(0.12), 61.4\u00b0(0.17), 63.1\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9901", "output": "5.90 5.90 5.90\n118 118 92\nZn 0.875 0.625 0.750\nZn 0.125 0.375 0.250\nCu 0.500 0.000 0.000\nCu -0.000 0.000 0.500\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 -0.000\nO 0.719 0.175 0.938\nO 0.324 0.263 0.043\nO 0.219 0.781 0.457\nO 0.763 0.719 0.438\nO 0.781 0.219 0.543\nO 0.676 0.737 0.957\nO 0.237 0.281 0.562\nO 0.281 0.825 0.062"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeCu2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.35), 28.3\u00b0(0.09), 31.7\u00b0(0.22), 40.4\u00b0(1.0), 43.0\u00b0(0.12), 52.3\u00b0(0.08), 58.5\u00b0(0.14), 60.5\u00b0(0.07), 66.3\u00b0(0.06), 73.5\u00b0(0.24), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74157", "output": "3.16 3.16 6.30\n90 90 90\nCa 0.500 0.500 0.749\nBe 0.000 0.000 0.413\nCu 0.000 0.000 0.062\nCu 0.500 0.500 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhN2.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 36.2\u00b0(0.47), 36.8\u00b0(0.45), 38.6\u00b0(0.66), 45.6\u00b0(0.2), 54.4\u00b0(0.46), 59.7\u00b0(0.21), 61.5\u00b0(0.17), 64.8\u00b0(0.09), 65.9\u00b0(0.13), 72.6\u00b0(0.08), 74.1\u00b0(0.12), 76.9\u00b0(0.09), 83.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86049", "output": "4.90 4.89 4.92\n90 108 90\nRh 0.239 0.999 0.231\nRh 0.239 0.501 0.731\nRh 0.761 0.499 0.269\nRh 0.761 0.001 0.769\nN 0.190 0.588 0.302\nN 0.316 0.085 0.672\nN 0.684 0.915 0.328\nN 0.190 0.912 0.802\nN 0.810 0.088 0.198\nN 0.810 0.412 0.698\nN 0.684 0.585 0.828\nN 0.316 0.415 0.172"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpSi2Os2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.08), 23.2\u00b0(0.29), 35.1\u00b0(0.23), 35.6\u00b0(1.0), 37.1\u00b0(0.2), 43.3\u00b0(0.35), 58.3\u00b0(0.22), 62.8\u00b0(0.12), 65.9\u00b0(0.19), 74.3\u00b0(0.26), 75.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16119", "output": "4.18 4.18 5.68\n111 111 90\nNp 0.000 0.000 0.000\nSi 0.626 0.626 0.252\nSi 0.374 0.374 0.748\nOs 0.750 0.250 0.500\nOs 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaScHg2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.46), 35.0\u00b0(1.0), 43.2\u00b0(0.15), 50.4\u00b0(0.16), 56.8\u00b0(0.22), 62.8\u00b0(0.37), 74.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190330", "output": "5.13 5.13 5.13\n60 60 60\nSc 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nHg 0.000 -0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Al2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.7), 23.9\u00b0(0.16), 26.3\u00b0(0.78), 39.6\u00b0(1.0), 40.4\u00b0(0.89), 45.0\u00b0(0.39), 48.9\u00b0(0.13), 51.2\u00b0(0.1), 57.9\u00b0(0.32), 71.3\u00b0(0.17), 73.0\u00b0(0.31), 73.5\u00b0(0.15), 85.3\u00b0(0.1), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156502", "output": "4.46 4.46 5.35\n65 114 120\nLi 0.000 0.000 0.000\nLi 0.403 0.597 0.208\nLi 0.597 0.403 0.792\nAl 0.802 0.198 0.405\nAl 0.198 0.802 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3AsSe3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.07), 21.8\u00b0(0.06), 25.9\u00b0(1.0), 30.5\u00b0(0.06), 37.4\u00b0(0.06), 43.0\u00b0(0.7), 50.9\u00b0(0.27), 68.7\u00b0(0.12), 78.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53646", "output": "4.21 5.97 16.75\n90 90 90\nIn 0.500 0.496 0.935\nIn 0.000 0.996 0.065\nIn 0.000 0.994 0.300\nIn 0.500 0.486 0.433\nIn 0.000 0.986 0.567\nIn 0.500 0.494 0.700\nAs 0.000 0.751 0.433\nAs 0.500 0.251 0.567\nSe 0.500 0.220 0.818\nSe 0.000 0.778 0.927\nSe 0.500 0.278 0.073\nSe 0.000 0.720 0.182\nSe 0.500 0.275 0.294\nSe 0.000 0.775 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaYBe2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.1), 25.3\u00b0(1.0), 25.7\u00b0(0.49), 31.4\u00b0(0.05), 36.3\u00b0(0.92), 44.8\u00b0(0.44), 51.9\u00b0(0.17), 52.8\u00b0(0.08), 58.7\u00b0(0.23), 59.4\u00b0(0.19), 65.0\u00b0(0.35), 65.6\u00b0(0.17), 76.5\u00b0(0.05), 77.2\u00b0(0.1), 82.2\u00b0(0.08), 82.7\u00b0(0.13), 87.6\u00b0(0.11), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70831", "output": "4.98 4.98 3.47\n90 90 90\nLa 0.500 0.500 0.500\nY 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiSbCl6.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.77), 17.4\u00b0(0.95), 24.7\u00b0(0.34), 29.0\u00b0(0.65), 30.3\u00b0(0.26), 35.2\u00b0(1.0), 39.5\u00b0(0.07), 50.6\u00b0(0.66), 63.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107837", "output": "7.22 7.22 7.22\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nCl 0.742 0.258 0.258\nCl 0.258 0.258 0.742\nCl 0.258 0.742 0.742\nCl 0.258 0.742 0.258\nCl 0.742 0.258 0.742\nCl 0.742 0.742 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Fe2O5.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.14), 31.6\u00b0(1.0), 32.2\u00b0(0.4), 39.2\u00b0(0.21), 44.4\u00b0(0.13), 46.2\u00b0(0.26), 55.9\u00b0(0.16), 57.0\u00b0(0.34), 66.0\u00b0(0.16), 67.4\u00b0(0.07), 76.3\u00b0(0.08), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169634", "output": "8.15 3.93 3.93\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.500 0.000 0.000\nFe 0.262 0.500 0.500\nFe 0.738 0.500 0.500\nO 0.236 0.500 0.000\nO 0.764 0.500 -0.000\nO 0.500 0.500 0.500\nO 0.236 0.000 0.500\nO 0.764 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrIr3.\nThe XRD pattern shows main peaks at: 37.4\u00b0(1.0), 43.5\u00b0(0.54), 63.2\u00b0(0.35), 75.8\u00b0(0.39), 79.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129250", "output": "4.16 4.16 4.16\n90 90 90\nPr 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.23), 28.2\u00b0(0.41), 30.3\u00b0(0.34), 36.0\u00b0(1.0), 39.7\u00b0(0.07), 49.9\u00b0(0.13), 52.3\u00b0(0.07), 58.3\u00b0(0.33), 60.5\u00b0(0.08), 62.1\u00b0(0.19), 65.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51521", "output": "6.56 6.56 6.56\n113 113 113\nSi 0.250 0.077 0.423\nSi 0.750 0.923 0.577\nSi 0.923 0.577 0.750\nSi 0.423 0.250 0.077\nSi 0.077 0.423 0.250\nSi 0.577 0.750 0.923\nO -0.000 0.500 -0.000\nO 0.872 0.750 0.628\nO 0.628 0.872 0.750\nO 0.250 0.372 0.128\nO 0.128 0.250 0.372\nO 0.372 0.128 0.250\nO 0.500 0.000 0.000\nO 0.750 0.628 0.872\nO -0.000 0.500 0.500\nO 0.500 0.500 -0.000\nO 0.500 0.000 0.500\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2CuO4.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.4), 35.7\u00b0(1.0), 37.4\u00b0(0.07), 43.5\u00b0(0.13), 57.5\u00b0(0.35), 63.1\u00b0(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112739", "output": "5.89 5.89 5.89\n59 59 89\nCr 0.625 0.875 0.750\nCr 0.125 0.375 0.250\nCr 0.625 0.375 0.250\nCr 0.625 0.375 0.750\nCu 0.250 0.750 0.500\nCu -0.000 0.000 -0.000\nO 0.389 0.166 0.223\nO 0.389 0.611 0.777\nO 0.861 0.139 0.723\nO 0.861 0.584 0.277\nO 0.834 0.611 0.777\nO 0.389 0.611 0.223\nO 0.861 0.139 0.277\nO 0.416 0.139 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNbS3.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 26.0\u00b0(0.52), 37.0\u00b0(0.62), 41.6\u00b0(0.44), 45.8\u00b0(0.24), 53.4\u00b0(0.45), 56.9\u00b0(0.21), 60.3\u00b0(0.1), 66.8\u00b0(0.14), 69.9\u00b0(0.09), 72.9\u00b0(0.11), 78.9\u00b0(0.07), 81.8\u00b0(0.12), 84.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121251", "output": "4.85 4.85 4.85\n90 90 90\nNa 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nS 0.500 0.500 0.000\nS 0.500 0.000 0.500\nS 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4RuPb.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.29), 30.5\u00b0(1.0), 31.9\u00b0(0.36), 45.7\u00b0(0.12), 48.7\u00b0(0.36), 53.3\u00b0(0.3), 60.2\u00b0(0.06), 62.7\u00b0(0.13), 63.5\u00b0(0.15), 72.8\u00b0(0.06), 75.1\u00b0(0.23), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66607", "output": "6.87 6.87 6.87\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nRu 0.000 0.000 0.000\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdCl2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.09), 24.9\u00b0(0.8), 27.9\u00b0(0.21), 29.2\u00b0(1.0), 34.9\u00b0(0.81), 40.9\u00b0(0.27), 41.8\u00b0(0.38), 49.3\u00b0(0.26), 51.0\u00b0(0.14), 52.3\u00b0(0.11), 55.6\u00b0(0.4), 60.6\u00b0(0.12), 61.1\u00b0(0.08), 61.9\u00b0(0.19), 68.7\u00b0(0.17), 71.9\u00b0(0.09), 75.7\u00b0(0.09), 77.5\u00b0(0.2), 81.7\u00b0(0.08), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180853", "output": "4.32 4.32 6.39\n90 90 90\nBa 0.500 0.500 0.578\nCd -0.000 0.000 0.941\nCl -0.000 0.000 0.400\nCl 0.500 0.500 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCdCu3Se4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.16), 26.3\u00b0(1.0), 37.5\u00b0(0.09), 43.5\u00b0(1.0), 51.6\u00b0(0.44), 58.8\u00b0(0.06), 63.3\u00b0(0.16), 69.7\u00b0(0.17), 79.9\u00b0(0.28), 85.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104830", "output": "5.88 5.88 5.88\n90 90 90\nV 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.232 0.232 0.232\nSe 0.768 0.768 0.232\nSe 0.232 0.768 0.768\nSe 0.768 0.232 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySiIr.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.77), 33.5\u00b0(0.29), 34.6\u00b0(0.88), 35.7\u00b0(1.0), 38.7\u00b0(0.24), 41.2\u00b0(0.44), 41.6\u00b0(0.15), 42.4\u00b0(0.64), 45.2\u00b0(0.12), 51.1\u00b0(0.09), 56.6\u00b0(0.16), 58.8\u00b0(0.14), 59.3\u00b0(0.24), 60.7\u00b0(0.26), 63.7\u00b0(0.09), 64.3\u00b0(0.09), 68.8\u00b0(0.4), 72.7\u00b0(0.1), 73.3\u00b0(0.13), 80.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23399", "output": "4.26 6.88 7.41\n90 90 90\nDy 0.750 0.501 0.813\nDy 0.250 0.999 0.313\nDy 0.750 0.001 0.687\nDy 0.250 0.499 0.187\nSi 0.250 0.800 0.893\nSi 0.250 0.300 0.607\nSi 0.750 0.200 0.107\nSi 0.750 0.700 0.393\nIr 0.250 0.660 0.571\nIr 0.250 0.160 0.929\nIr 0.750 0.840 0.071\nIr 0.750 0.340 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2B6Rh9.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.06), 27.8\u00b0(0.21), 31.3\u00b0(0.16), 36.5\u00b0(0.38), 37.1\u00b0(1.0), 38.4\u00b0(0.09), 45.3\u00b0(0.24), 49.3\u00b0(0.31), 54.4\u00b0(0.06), 60.0\u00b0(0.16), 66.8\u00b0(0.21), 75.6\u00b0(0.06), 79.0\u00b0(0.11), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112627", "output": "5.60 5.60 8.57\n90 90 120\nTb 0.000 0.000 0.706\nTb 0.000 0.000 0.294\nB 0.667 0.333 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.667\nB 0.333 0.667 0.667\nB 0.333 0.667 0.333\nB 0.667 0.333 0.333\nRh 0.500 0.500 0.500\nRh -0.000 0.500 0.164\nRh 0.500 0.000 0.164\nRh 0.500 0.500 0.836\nRh -0.000 0.500 0.836\nRh 0.500 0.000 0.836\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.164\nRh -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HfO3.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.13), 20.4\u00b0(1.0), 22.3\u00b0(0.36), 26.8\u00b0(0.57), 31.5\u00b0(0.14), 35.2\u00b0(0.23), 36.2\u00b0(0.4), 39.4\u00b0(0.2), 40.6\u00b0(0.21), 41.5\u00b0(0.07), 42.7\u00b0(0.39), 44.2\u00b0(0.1), 47.8\u00b0(0.11), 51.1\u00b0(0.11), 54.3\u00b0(0.1), 55.1\u00b0(0.1), 57.8\u00b0(0.08), 59.5\u00b0(0.06), 60.4\u00b0(0.23), 62.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50113", "output": "5.23 5.23 5.36\n78 101 61\nLi 0.566 0.584 0.492\nLi 0.251 0.268 0.491\nLi 0.416 0.434 0.992\nLi 0.732 0.749 0.991\nHf 0.900 0.917 0.491\nHf 0.083 0.100 0.991\nO 0.298 0.854 0.754\nO 0.146 0.702 0.254\nO 0.991 0.509 0.741\nO 0.685 0.163 0.728\nO 0.491 0.009 0.241\nO 0.837 0.315 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaReB.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 41.7\u00b0(0.86), 49.3\u00b0(0.55), 60.4\u00b0(0.15), 66.4\u00b0(0.21), 76.0\u00b0(0.32), 81.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51249", "output": "4.34 4.34 4.34\n60 60 60\nLa 0.500 0.500 0.500\nRe 0.250 0.250 0.250\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgP2Rh.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.45), 25.7\u00b0(0.11), 30.5\u00b0(0.15), 33.7\u00b0(0.29), 40.3\u00b0(1.0), 43.7\u00b0(0.38), 49.1\u00b0(0.09), 51.3\u00b0(0.07), 52.8\u00b0(0.11), 56.3\u00b0(0.12), 57.6\u00b0(0.06), 63.5\u00b0(0.12), 70.8\u00b0(0.18), 75.0\u00b0(0.05), 77.9\u00b0(0.28), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186816", "output": "4.15 4.15 3.47\n90 90 90\nMg 0.000 -0.000 0.500\nP 0.500 0.000 0.000\nP -0.000 0.500 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Re.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.85), 39.4\u00b0(0.95), 41.8\u00b0(1.0), 45.8\u00b0(0.15), 53.5\u00b0(0.09), 58.8\u00b0(0.38), 62.0\u00b0(0.13), 71.5\u00b0(0.15), 73.1\u00b0(0.41), 84.8\u00b0(0.1), 86.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128772", "output": "4.57 4.57 2.58\n90 90 119\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3S4.\nThe XRD pattern shows main peaks at: 7.5\u00b0(0.64), 15.1\u00b0(0.19), 22.8\u00b0(0.08), 29.9\u00b0(0.12), 30.9\u00b0(0.14), 33.7\u00b0(0.58), 37.9\u00b0(1.0), 43.3\u00b0(0.28), 49.4\u00b0(0.26), 53.1\u00b0(0.5), 64.4\u00b0(0.07), 67.1\u00b0(0.16), 75.5\u00b0(0.06), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111335", "output": "3.45 3.45 11.72\n90 90 120\nTi 0.333 0.667 0.386\nTi 0.333 0.667 0.113\nTi 0.667 0.333 0.876\nS 0.667 0.333 0.251\nS 0.333 0.667 0.757\nS 0.000 0.000 0.502\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdZn.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.14), 34.5\u00b0(1.0), 49.6\u00b0(0.18), 56.0\u00b0(0.06), 61.9\u00b0(0.34), 72.8\u00b0(0.11), 83.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19610", "output": "3.67 3.67 3.67\n90 90 90\nNd 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrFeF6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.06), 21.8\u00b0(1.0), 31.0\u00b0(0.27), 44.4\u00b0(0.26), 50.0\u00b0(0.38), 64.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92233", "output": "5.77 5.77 5.77\n60 60 60\nZr 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nF 0.251 0.749 0.749\nF 0.251 0.749 0.251\nF 0.749 0.251 0.251\nF 0.749 0.749 0.251\nF 0.251 0.251 0.749\nF 0.749 0.251 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2LaSbO6.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.77), 29.7\u00b0(0.26), 30.5\u00b0(1.0), 31.4\u00b0(0.26), 37.0\u00b0(0.07), 43.8\u00b0(0.36), 48.2\u00b0(0.09), 49.2\u00b0(0.21), 53.3\u00b0(0.24), 53.7\u00b0(0.14), 55.3\u00b0(0.17), 63.7\u00b0(0.08), 72.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144525", "output": "6.01 5.70 10.08\n55 90 90\nCa 0.550 0.752 0.761\nCa 0.950 0.752 0.261\nCa 0.450 0.248 0.239\nCa 0.050 0.248 0.739\nLa 0.500 0.500 0.500\nLa 0.000 0.500 0.000\nSb 0.000 -0.000 0.500\nSb 0.500 0.000 0.000\nO 0.575 0.651 0.224\nO 0.925 0.651 0.724\nO 0.278 0.083 0.583\nO 0.222 0.083 0.083\nO 0.722 0.917 0.417\nO 0.672 0.243 0.049\nO 0.328 0.757 0.951\nO 0.172 0.757 0.451\nO 0.075 0.349 0.276\nO 0.828 0.243 0.549\nO 0.778 0.917 0.917\nO 0.425 0.349 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNb2S4.\nThe XRD pattern shows main peaks at: 13.0\u00b0(1.0), 31.0\u00b0(0.6), 33.1\u00b0(0.1), 36.3\u00b0(0.4), 40.5\u00b0(0.52), 45.3\u00b0(0.2), 53.8\u00b0(0.24), 55.6\u00b0(0.12), 63.4\u00b0(0.07), 66.7\u00b0(0.07), 69.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188629", "output": "3.41 3.41 13.62\n90 90 120\nNa 0.333 0.667 0.001\nNb -0.000 -0.000 0.264\nNb 0.333 0.667 0.735\nS 0.667 0.333 0.147\nS 0.667 0.333 0.853\nS 0.667 0.333 0.623\nS 0.667 0.333 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrCl4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.22), 29.8\u00b0(0.7), 35.1\u00b0(1.0), 36.7\u00b0(0.13), 46.7\u00b0(0.07), 52.9\u00b0(0.27), 56.4\u00b0(0.32), 61.9\u00b0(0.22), 65.1\u00b0(0.06), 70.2\u00b0(0.12), 73.2\u00b0(0.11), 85.8\u00b0(0.13), 88.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117533", "output": "6.00 6.00 6.00\n60 60 60\nBa 0.750 0.750 0.750\nBr 0.000 0.000 0.000\nCl 0.375 0.375 0.874\nCl 0.375 0.874 0.375\nCl 0.874 0.375 0.375\nCl 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNiGe.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.08), 29.3\u00b0(0.1), 38.5\u00b0(0.44), 38.9\u00b0(0.36), 41.0\u00b0(1.0), 45.7\u00b0(0.41), 47.4\u00b0(0.14), 48.3\u00b0(0.37), 49.2\u00b0(0.09), 49.9\u00b0(0.41), 52.7\u00b0(0.29), 54.0\u00b0(0.14), 55.6\u00b0(0.09), 66.5\u00b0(0.08), 71.2\u00b0(0.07), 75.5\u00b0(0.19), 76.5\u00b0(0.11), 86.8\u00b0(0.14), 87.5\u00b0(0.09), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152261", "output": "3.66 5.98 7.08\n90 90 90\nMn 0.250 0.035 0.822\nMn 0.750 0.465 0.322\nMn 0.750 0.965 0.178\nMn 0.250 0.535 0.678\nNi 0.250 0.142 0.441\nNi 0.750 0.358 0.941\nNi 0.750 0.858 0.559\nNi 0.250 0.642 0.059\nGe 0.250 0.751 0.373\nGe 0.750 0.749 0.873\nGe 0.750 0.249 0.627\nGe 0.250 0.251 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmMg2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.66), 30.0\u00b0(0.95), 35.4\u00b0(1.0), 43.0\u00b0(0.1), 53.4\u00b0(0.38), 62.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172282", "output": "5.95 5.95 5.95\n120 59 120\nTm 0.875 0.458 0.375\nTm 0.125 0.208 0.625\nMg 0.000 0.833 1.000\nMg 0.500 0.333 -0.000\nMg 0.500 0.833 -0.000\nMg 0.500 0.833 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO3.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.39), 27.7\u00b0(0.58), 33.1\u00b0(0.06), 40.3\u00b0(1.0), 51.7\u00b0(0.07), 53.2\u00b0(0.12), 57.1\u00b0(0.27), 61.5\u00b0(0.19), 62.8\u00b0(0.09), 64.6\u00b0(0.16), 77.8\u00b0(0.16), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185338", "output": "4.38 2.89 4.32\n90 115 130\nSi 0.601 0.039 0.608\nO 0.830 -0.230 -0.046\nO 0.373 0.309 0.263\nO 0.101 0.539 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCl2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 27.2\u00b0(0.62), 33.7\u00b0(0.36), 36.6\u00b0(0.49), 41.9\u00b0(0.36), 43.8\u00b0(0.27), 49.3\u00b0(0.1), 50.6\u00b0(0.33), 56.1\u00b0(0.06), 57.2\u00b0(0.11), 61.1\u00b0(0.1), 61.9\u00b0(0.09), 67.0\u00b0(0.06), 68.1\u00b0(0.14), 72.4\u00b0(0.11), 77.5\u00b0(0.07), 82.6\u00b0(0.08), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120220", "output": "6.56 3.69 2.66\n90 90 90\nH 0.000 0.117 0.000\nCl 0.238 0.117 0.000\nCl 0.762 0.117 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNi.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 49.4\u00b0(0.96), 61.5\u00b0(0.24), 72.4\u00b0(0.15), 82.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19602", "output": "2.61 2.61 2.61\n90 90 90\nBe 0.000 0.000 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThB12.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 23.4\u00b0(0.68), 33.3\u00b0(0.46), 39.3\u00b0(0.87), 41.1\u00b0(0.27), 47.8\u00b0(0.11), 52.4\u00b0(0.33), 53.9\u00b0(0.25), 59.5\u00b0(0.27), 63.5\u00b0(0.18), 69.9\u00b0(0.06), 73.6\u00b0(0.27), 74.9\u00b0(0.18), 79.7\u00b0(0.1), 83.3\u00b0(0.09), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154002", "output": "5.38 5.38 5.38\n60 60 60\nTh 0.000 0.000 0.000\nB 0.162 0.500 0.838\nB 0.500 0.838 0.500\nB 0.500 0.162 0.500\nB 0.838 0.500 0.162\nB 0.162 0.838 0.500\nB 0.500 0.500 0.162\nB 0.500 0.500 0.838\nB 0.838 0.162 0.500\nB 0.162 0.500 0.500\nB 0.500 0.162 0.838\nB 0.500 0.838 0.162\nB 0.838 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgTe.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.51), 30.5\u00b0(0.46), 34.0\u00b0(1.0), 36.4\u00b0(0.2), 39.4\u00b0(0.08), 46.3\u00b0(0.88), 50.7\u00b0(0.08), 53.0\u00b0(0.07), 60.8\u00b0(0.19), 62.4\u00b0(0.09), 63.5\u00b0(0.05), 69.5\u00b0(0.24), 71.5\u00b0(0.11), 74.0\u00b0(0.19), 79.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135913", "output": "5.28 5.28 2.93\n90 90 120\nAl 0.333 0.667 0.000\nAg 0.000 0.000 0.000\nTe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSnN.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.3), 29.6\u00b0(0.38), 34.5\u00b0(0.2), 35.3\u00b0(0.08), 37.7\u00b0(1.0), 41.4\u00b0(0.06), 46.1\u00b0(0.3), 61.8\u00b0(0.18), 63.9\u00b0(0.05), 70.0\u00b0(0.19), 74.7\u00b0(0.14), 80.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108956", "output": "3.00 3.00 12.07\n90 90 120\nFe 0.667 0.334 0.728\nFe 0.333 0.666 0.228\nSn 0.000 0.000 0.430\nSn -0.000 -0.000 0.930\nN 0.334 0.668 0.687\nN 0.666 0.332 0.187"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Mn2CoO8.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.41), 18.7\u00b0(1.0), 22.1\u00b0(0.06), 28.2\u00b0(0.06), 36.9\u00b0(0.25), 44.5\u00b0(0.57), 45.1\u00b0(0.27), 49.0\u00b0(0.06), 58.5\u00b0(0.09), 59.4\u00b0(0.05), 64.8\u00b0(0.13), 65.5\u00b0(0.18), 68.6\u00b0(0.05), 83.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122009", "output": "2.85 4.93 9.66\n100 90 90\nLi 0.500 0.283 0.280\nLi 0.500 0.717 0.720\nLi 0.000 0.753 0.267\nLi 0.000 0.247 0.733\nLi 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nMn 0.500 0.000 0.500\nCo 0.500 0.500 -0.000\nO 0.500 0.874 0.107\nO 0.500 0.345 0.618\nO 0.000 0.370 0.107\nO 0.000 0.883 0.613\nO 0.500 0.655 0.382\nO 0.500 0.126 0.893\nO 0.000 0.117 0.387\nO 0.000 0.630 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAsO4.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 32.2\u00b0(0.4), 33.5\u00b0(0.07), 36.9\u00b0(0.07), 39.3\u00b0(0.14), 48.2\u00b0(0.06), 50.7\u00b0(0.15), 56.5\u00b0(0.1), 59.1\u00b0(0.11), 63.8\u00b0(0.08), 69.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139711", "output": "5.58 5.58 5.58\n122 122 85\nSc 0.000 0.000 0.000\nAs 0.250 0.750 0.500\nO 0.592 0.728 0.585\nO 0.144 0.007 0.415\nO 0.272 0.856 0.863\nO 0.993 0.408 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu3O3.\nThe XRD pattern shows main peaks at: 10.2\u00b0(0.45), 20.5\u00b0(0.12), 30.9\u00b0(0.25), 31.2\u00b0(0.21), 32.9\u00b0(0.38), 37.6\u00b0(1.0), 41.6\u00b0(0.37), 44.8\u00b0(0.76), 49.7\u00b0(0.05), 52.9\u00b0(0.06), 55.4\u00b0(0.17), 62.7\u00b0(0.39), 65.2\u00b0(0.21), 73.9\u00b0(0.07), 75.0\u00b0(0.06), 77.8\u00b0(0.23), 80.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106050", "output": "2.86 2.86 8.68\n90 90 90\nLi 0.500 0.500 0.755\nCu 0.000 0.000 0.989\nCu 0.500 0.500 0.238\nCu 0.000 0.000 0.529\nO 0.000 0.000 0.781\nO 0.000 0.000 0.206\nO 0.500 0.500 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAlO.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.69), 22.5\u00b0(1.0), 24.9\u00b0(0.63), 25.9\u00b0(0.6), 26.4\u00b0(0.33), 27.3\u00b0(0.36), 33.8\u00b0(0.51), 34.6\u00b0(0.55), 35.7\u00b0(0.46), 41.4\u00b0(0.12), 42.6\u00b0(0.12), 43.6\u00b0(0.17), 46.0\u00b0(0.15), 49.6\u00b0(0.24), 51.1\u00b0(0.12), 52.0\u00b0(0.15), 53.0\u00b0(0.14), 53.6\u00b0(0.27), 56.5\u00b0(0.13), 61.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113680", "output": "7.60 4.16 3.94\n90 90 59\nRb -0.108 -0.003 0.000\nAl 0.391 0.003 0.000\nO 0.136 0.268 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2VAs.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.06), 40.0\u00b0(1.0), 57.9\u00b0(0.17), 72.7\u00b0(0.33), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75663", "output": "4.50 4.50 4.50\n60 60 60\nNb 0.000 0.000 0.000\nNb 0.250 0.250 0.250\nV 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeV2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.38), 28.7\u00b0(0.11), 29.5\u00b0(0.11), 32.4\u00b0(0.21), 41.1\u00b0(0.57), 41.7\u00b0(1.0), 43.8\u00b0(0.1), 51.4\u00b0(0.1), 54.2\u00b0(0.06), 59.5\u00b0(0.18), 69.1\u00b0(0.09), 75.2\u00b0(0.29), 76.5\u00b0(0.09), 89.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74048", "output": "3.11 3.11 6.05\n90 90 90\nSc 0.500 0.500 0.743\nBe 0.000 0.000 0.456\nV 0.000 0.000 0.053\nV 0.500 0.500 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3TiS5.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.05), 19.6\u00b0(0.17), 24.6\u00b0(0.64), 25.6\u00b0(0.32), 29.8\u00b0(0.24), 30.5\u00b0(1.0), 33.4\u00b0(0.5), 39.7\u00b0(0.19), 44.6\u00b0(0.26), 48.0\u00b0(0.16), 52.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10540", "output": "8.48 8.48 9.18\n117 117 90\nBa 0.250 0.250 0.500\nBa 0.339 0.839 -0.000\nBa 0.161 0.339 0.000\nBa 0.839 0.661 -0.000\nBa 0.661 0.161 0.000\nBa 0.750 0.750 0.500\nTi 0.250 0.750 0.500\nTi 0.750 0.250 0.500\nS 0.500 0.500 0.000\nS 0.003 0.503 0.305\nS 0.503 0.302 0.305\nS 0.802 0.003 0.305\nS 0.497 0.698 0.695\nS 0.198 0.997 0.695\nS 0.997 0.497 0.695\nS 0.698 0.198 0.695\nS 0.302 0.802 0.305\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeGa.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 28.1\u00b0(0.22), 37.9\u00b0(0.29), 40.6\u00b0(0.62), 42.7\u00b0(0.1), 47.9\u00b0(0.35), 58.4\u00b0(0.16), 68.5\u00b0(0.08), 70.3\u00b0(0.09), 71.5\u00b0(0.11), 75.6\u00b0(0.07), 82.8\u00b0(0.07), 84.2\u00b0(0.08), 87.0\u00b0(0.06), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74626", "output": "2.74 2.74 6.35\n90 90 119\nLi 0.667 0.333 0.329\nBe 0.000 0.000 0.993\nGa 0.333 0.667 0.679"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPbAu2.\nThe XRD pattern shows main peaks at: 35.7\u00b0(1.0), 51.4\u00b0(0.17), 64.1\u00b0(0.37), 75.6\u00b0(0.12), 86.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37517", "output": "5.03 5.03 5.03\n60 60 60\nYb 0.750 0.750 0.750\nPb 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGaF.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.75), 31.2\u00b0(0.25), 38.1\u00b0(1.0), 44.3\u00b0(0.13), 50.1\u00b0(0.4), 55.2\u00b0(0.3), 65.1\u00b0(0.06), 69.0\u00b0(0.33), 77.6\u00b0(0.11), 78.0\u00b0(0.19), 81.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180610", "output": "4.72 4.72 2.86\n90 90 120\nNa 0.667 0.333 0.500\nGa 0.333 0.667 0.500\nF 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErInPd2.\nThe XRD pattern shows main peaks at: 37.7\u00b0(1.0), 54.4\u00b0(0.17), 68.1\u00b0(0.34), 80.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16507", "output": "4.77 4.77 4.77\n60 60 60\nEr 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nPd 0.750 0.750 0.750\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se2I.\nThe XRD pattern shows main peaks at: 16.4\u00b0(1.0), 22.3\u00b0(0.27), 26.1\u00b0(0.92), 30.3\u00b0(0.61), 30.9\u00b0(0.37), 34.7\u00b0(0.39), 36.6\u00b0(0.71), 40.4\u00b0(0.6), 43.9\u00b0(0.32), 45.5\u00b0(0.74), 53.2\u00b0(0.18), 53.6\u00b0(0.13), 58.1\u00b0(0.18), 60.2\u00b0(0.23), 62.8\u00b0(0.15), 64.7\u00b0(0.26), 66.7\u00b0(0.22), 69.5\u00b0(0.12), 77.1\u00b0(0.12), 83.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135165", "output": "5.89 3.42 5.40\n90 90 90\nSe -0.033 0.000 0.788\nSe -0.033 0.000 0.212\nI 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCu4As2.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.59), 23.5\u00b0(0.1), 29.3\u00b0(0.08), 37.3\u00b0(0.81), 40.4\u00b0(0.09), 43.3\u00b0(1.0), 47.3\u00b0(0.41), 58.5\u00b0(0.2), 66.1\u00b0(0.14), 75.5\u00b0(0.19), 79.5\u00b0(0.16), 82.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18482", "output": "7.93 7.93 7.93\n30 30 30\nCa 0.000 0.000 0.000\nCu 0.145 0.145 0.145\nCu 0.563 0.563 0.563\nCu 0.855 0.855 0.855\nCu 0.437 0.437 0.437\nAs 0.254 0.254 0.254\nAs 0.746 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CoO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.15), 24.0\u00b0(0.15), 29.2\u00b0(1.0), 33.1\u00b0(0.64), 35.3\u00b0(0.2), 40.9\u00b0(0.14), 47.6\u00b0(0.26), 48.1\u00b0(0.09), 49.2\u00b0(0.3), 53.6\u00b0(0.06), 56.8\u00b0(0.32), 59.7\u00b0(0.1), 60.6\u00b0(0.15), 69.6\u00b0(0.09), 77.2\u00b0(0.07), 79.3\u00b0(0.09), 80.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179107", "output": "8.09 8.09 8.09\n152 152 39\nBa 0.652 0.652 -0.000\nBa 0.348 0.348 0.000\nCo 0.000 0.000 -0.000\nO 0.500 0.500 -0.000\nO 0.127 0.127 -0.000\nO 0.873 0.873 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(1.0), 22.6\u00b0(0.22), 26.2\u00b0(0.19), 27.7\u00b0(0.13), 29.3\u00b0(0.17), 30.8\u00b0(0.19), 44.0\u00b0(0.18), 46.0\u00b0(0.06), 54.6\u00b0(0.07), 57.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153245", "output": "3.22 4.12 13.58\n90 90 90\nAl 0.044 0.750 0.081\nAl 0.956 0.250 0.919\nAl 0.956 0.250 0.581\nAl 0.044 0.750 0.419\nH 0.296 0.750 0.907\nH 0.704 0.250 0.093\nH 0.704 0.250 0.407\nH 0.296 0.750 0.593\nO 0.024 0.750 0.941\nO 0.976 0.250 0.059\nO 0.976 0.250 0.441\nO 0.024 0.750 0.559\nO 0.542 0.750 0.126\nO 0.458 0.250 0.874\nO 0.458 0.250 0.626\nO 0.542 0.750 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2FeMoO6.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 40.3\u00b0(0.06), 46.8\u00b0(0.35), 58.3\u00b0(0.41), 68.4\u00b0(0.23), 77.9\u00b0(0.18), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151449", "output": "5.49 5.49 5.49\n120 120 89\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nFe 0.000 0.000 0.000\nMo 0.500 0.500 0.000\nO 0.249 0.249 0.000\nO 0.751 0.751 0.000\nO 0.750 0.249 0.998\nO 0.250 0.751 0.002\nO 0.249 0.250 0.499\nO 0.751 0.750 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuO2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.12), 31.5\u00b0(0.34), 32.2\u00b0(1.0), 39.4\u00b0(0.13), 45.1\u00b0(0.26), 47.3\u00b0(0.11), 56.5\u00b0(0.39), 57.9\u00b0(0.13), 65.7\u00b0(0.08), 67.4\u00b0(0.14), 75.0\u00b0(0.07), 78.3\u00b0(0.07), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52463", "output": "4.02 4.02 3.84\n90 90 90\nBa 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Hg7.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.11), 14.4\u00b0(0.14), 20.2\u00b0(0.35), 28.3\u00b0(0.05), 28.9\u00b0(0.23), 31.9\u00b0(0.2), 32.4\u00b0(1.0), 38.2\u00b0(0.08), 38.8\u00b0(0.23), 41.0\u00b0(0.45), 43.0\u00b0(0.12), 46.7\u00b0(0.12), 51.6\u00b0(0.22), 59.3\u00b0(0.16), 62.2\u00b0(0.12), 66.6\u00b0(0.12), 68.2\u00b0(0.09), 69.3\u00b0(0.15), 73.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14385", "output": "7.09 7.09 6.32\n90 90 120\nK 0.333 0.667 0.168\nK 0.667 0.333 0.832\nHg 0.183 0.817 0.672\nHg 0.634 0.817 0.672\nHg 0.183 0.366 0.672\nHg 0.817 0.183 0.328\nHg 0.817 0.634 0.328\nHg 0.366 0.183 0.328\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2GaHg.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.2), 30.8\u00b0(0.16), 32.1\u00b0(0.06), 36.1\u00b0(1.0), 41.3\u00b0(0.34), 43.3\u00b0(0.13), 53.2\u00b0(0.06), 59.8\u00b0(0.12), 61.3\u00b0(0.2), 71.9\u00b0(0.25), 76.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192149", "output": "3.09 3.09 8.37\n90 90 90\nGa 0.500 0.500 0.000\nHg 0.500 0.500 0.500\nZr 0.000 -0.000 0.768\nZr -0.000 0.000 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVMoRh.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.16), 41.5\u00b0(1.0), 51.5\u00b0(0.05), 60.2\u00b0(0.17), 75.8\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189162", "output": "4.35 4.35 4.35\n60 60 60\nMo 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nRh 0.000 0.000 -0.000\nV 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErGeRh.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.11), 33.5\u00b0(0.06), 34.3\u00b0(0.59), 35.6\u00b0(1.0), 38.2\u00b0(0.17), 41.3\u00b0(0.26), 41.7\u00b0(0.42), 42.1\u00b0(0.34), 56.2\u00b0(0.17), 58.1\u00b0(0.1), 59.3\u00b0(0.14), 60.5\u00b0(0.15), 63.2\u00b0(0.08), 68.1\u00b0(0.25), 72.0\u00b0(0.07), 72.8\u00b0(0.12), 75.4\u00b0(0.06), 76.7\u00b0(0.07), 77.4\u00b0(0.07), 78.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23364", "output": "4.29 6.85 7.54\n90 90 90\nEr 0.250 0.503 0.696\nEr 0.750 0.497 0.304\nEr 0.250 0.003 0.804\nEr 0.750 0.997 0.196\nGe 0.250 0.286 0.105\nGe 0.750 0.714 0.895\nGe 0.250 0.786 0.395\nGe 0.750 0.214 0.605\nRh 0.750 0.841 0.569\nRh 0.250 0.159 0.431\nRh 0.750 0.341 0.931\nRh 0.250 0.659 0.069"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrP2Pt2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.41), 28.9\u00b0(0.18), 34.4\u00b0(1.0), 37.0\u00b0(0.14), 41.3\u00b0(0.35), 45.5\u00b0(0.16), 47.6\u00b0(0.2), 56.7\u00b0(0.18), 59.9\u00b0(0.12), 63.2\u00b0(0.06), 65.1\u00b0(0.14), 70.9\u00b0(0.23), 72.6\u00b0(0.09), 79.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184762", "output": "5.75 5.75 5.75\n135 135 64\nSr 0.000 0.000 0.000\nP 0.623 0.623 -0.000\nP 0.377 0.377 0.000\nPt 0.750 0.250 0.500\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmNdIn2.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 47.3\u00b0(0.18), 58.8\u00b0(0.39), 69.1\u00b0(0.12), 78.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105845", "output": "5.44 5.44 5.44\n60 60 60\nPm 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbRb2LiCl6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.66), 24.4\u00b0(1.0), 28.7\u00b0(0.46), 30.0\u00b0(0.3), 34.8\u00b0(0.9), 43.0\u00b0(0.48), 50.1\u00b0(0.58), 62.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105072", "output": "7.29 7.29 7.29\n60 60 60\nTb 0.000 0.000 0.000\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nCl 0.745 0.255 0.255\nCl 0.255 0.255 0.745\nCl 0.255 0.745 0.745\nCl 0.255 0.745 0.255\nCl 0.745 0.255 0.745\nCl 0.745 0.745 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBe2Re.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.41), 29.2\u00b0(1.0), 38.0\u00b0(0.25), 45.2\u00b0(0.69), 48.4\u00b0(0.08), 54.8\u00b0(0.12), 60.5\u00b0(0.14), 63.2\u00b0(0.27), 68.3\u00b0(0.1), 73.6\u00b0(0.15), 76.1\u00b0(0.08), 86.0\u00b0(0.05), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69919", "output": "4.45 4.45 4.45\n135 135 64\nLi 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nRe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBi3Br2O4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.17), 16.0\u00b0(0.08), 17.5\u00b0(0.12), 21.4\u00b0(0.1), 23.8\u00b0(0.18), 31.2\u00b0(1.0), 32.3\u00b0(0.4), 43.2\u00b0(0.08), 46.3\u00b0(0.21), 54.9\u00b0(0.23), 56.9\u00b0(0.39), 65.1\u00b0(0.09), 67.5\u00b0(0.06), 71.7\u00b0(0.08), 76.3\u00b0(0.09), 76.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103080", "output": "6.87 6.87 5.54\n90 90 132\nLi 0.699 0.301 0.500\nBi 0.153 0.847 0.000\nBi 0.837 0.163 0.000\nBi 0.340 0.660 0.500\nBr 0.497 0.503 0.000\nBr 0.990 0.010 0.500\nO 0.494 0.002 0.751\nO -0.002 0.506 0.249\nO -0.002 0.506 0.751\nO 0.494 0.002 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2InBiS5.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.11), 13.8\u00b0(0.1), 16.8\u00b0(0.23), 22.9\u00b0(0.51), 23.7\u00b0(0.35), 25.7\u00b0(0.49), 26.6\u00b0(0.54), 29.8\u00b0(0.61), 30.2\u00b0(1.0), 35.2\u00b0(0.53), 38.6\u00b0(0.13), 41.5\u00b0(0.16), 43.0\u00b0(0.4), 43.8\u00b0(0.14), 46.0\u00b0(0.13), 48.2\u00b0(0.13), 49.3\u00b0(0.22), 49.7\u00b0(0.21), 53.2\u00b0(0.24), 70.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41032", "output": "4.21 9.48 12.85\n90 90 77\nBa 0.130 0.739 0.189\nBa 0.888 0.225 0.315\nBa 0.870 0.261 0.689\nBa 0.112 0.775 0.815\nIn 0.445 0.110 0.056\nIn 0.555 0.890 0.556\nBi 0.217 0.566 0.478\nBi 0.783 0.434 0.978\nS 0.495 0.009 0.725\nS 0.685 0.631 0.633\nS 0.359 0.282 0.499\nS 0.046 0.909 0.447\nS 0.641 0.718 0.999\nS 0.505 0.991 0.225\nS 0.315 0.369 0.133\nS 0.284 0.432 0.834\nS 0.716 0.568 0.334\nS 0.954 0.091 0.947"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2AgSbCl6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(1.0), 23.9\u00b0(0.51), 34.0\u00b0(0.63), 38.2\u00b0(0.44), 48.8\u00b0(0.38), 60.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109836", "output": "7.46 7.46 7.46\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nCl 0.750 0.250 0.250\nCl 0.250 0.250 0.750\nCl 0.250 0.750 0.750\nCl 0.250 0.750 0.250\nCl 0.750 0.250 0.750\nCl 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.14), 20.0\u00b0(0.11), 20.5\u00b0(0.1), 24.9\u00b0(0.51), 25.7\u00b0(0.42), 26.3\u00b0(0.18), 27.0\u00b0(1.0), 29.2\u00b0(0.68), 30.9\u00b0(0.26), 31.7\u00b0(0.11), 32.2\u00b0(0.51), 32.6\u00b0(0.14), 34.4\u00b0(0.33), 35.3\u00b0(0.17), 35.7\u00b0(0.22), 42.1\u00b0(0.11), 46.5\u00b0(0.1), 47.9\u00b0(0.28), 54.3\u00b0(0.23), 54.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9093", "output": "5.55 8.89 10.98\n90 90 90\nRb 0.750 0.969 0.179\nRb 0.250 0.031 0.821\nRb 0.750 0.469 0.321\nRb 0.250 0.531 0.679\nRb 0.750 0.847 0.571\nRb 0.250 0.153 0.429\nRb 0.750 0.347 0.929\nRb 0.250 0.653 0.071\nTe 0.750 0.753 0.885\nTe 0.250 0.247 0.115\nTe 0.750 0.253 0.615\nTe 0.250 0.747 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2BePd.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.82), 26.0\u00b0(0.94), 33.9\u00b0(1.0), 37.2\u00b0(0.37), 43.3\u00b0(0.71), 51.4\u00b0(0.31), 53.6\u00b0(0.18), 58.4\u00b0(0.25), 60.5\u00b0(0.19), 64.9\u00b0(0.29), 71.4\u00b0(0.16), 73.7\u00b0(0.1), 77.4\u00b0(0.17), 79.2\u00b0(0.06), 79.7\u00b0(0.12), 83.1\u00b0(0.07), 89.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180344", "output": "3.42 3.42 4.16\n90 90 90\nLi -0.000 0.500 -0.000\nLi 0.500 -0.000 -0.000\nBe 0.000 0.000 0.500\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge3N4.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 41.5\u00b0(0.23), 49.6\u00b0(0.2), 60.2\u00b0(0.19), 63.4\u00b0(0.16), 69.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54921", "output": "5.96 5.96 5.96\n109 109 109\nGe 0.125 0.875 0.250\nGe 0.625 0.750 0.375\nGe 0.875 0.250 0.125\nGe 0.375 0.625 0.750\nGe 0.250 0.125 0.875\nGe 0.750 0.375 0.625\nN 0.948 0.500 -0.000\nN 0.500 -0.000 0.448\nN 0.552 0.552 0.552\nN 0.000 0.948 0.500\nN 0.052 0.052 0.052\nN 0.448 0.500 -0.000\nN 0.000 0.448 0.500\nN 0.500 -0.000 0.948"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAlPd.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.11), 22.5\u00b0(0.16), 24.8\u00b0(0.3), 28.8\u00b0(0.25), 33.7\u00b0(0.78), 36.8\u00b0(1.0), 38.4\u00b0(0.23), 43.8\u00b0(0.23), 44.9\u00b0(0.23), 45.9\u00b0(0.21), 51.0\u00b0(0.09), 53.2\u00b0(0.2), 55.0\u00b0(0.05), 58.5\u00b0(0.24), 61.3\u00b0(0.12), 65.2\u00b0(0.14), 70.2\u00b0(0.19), 72.8\u00b0(0.16), 78.9\u00b0(0.1), 81.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90163", "output": "3.96 7.17 7.17\n119 90 90\nEr 0.500 0.585 -0.000\nEr 0.500 0.415 0.415\nEr 0.500 -0.000 0.585\nAl 0.000 0.242 -0.000\nAl 0.000 0.758 0.758\nAl 0.000 -0.000 0.242\nPd 0.000 0.333 0.667\nPd 0.000 0.667 0.333\nPd 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CuBiBr6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.11), 16.1\u00b0(0.42), 22.9\u00b0(0.47), 28.2\u00b0(0.33), 32.6\u00b0(1.0), 46.8\u00b0(0.73), 58.2\u00b0(0.24), 68.4\u00b0(0.11), 77.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111219", "output": "7.76 7.76 7.76\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nBr 0.739 0.261 0.261\nBr 0.261 0.261 0.739\nBr 0.261 0.739 0.739\nBr 0.261 0.739 0.261\nBr 0.739 0.261 0.739\nBr 0.739 0.739 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2H4OsO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(1.0), 19.8\u00b0(0.23), 26.4\u00b0(0.06), 28.1\u00b0(0.3), 33.2\u00b0(0.4), 34.2\u00b0(0.37), 40.1\u00b0(0.26), 42.7\u00b0(0.15), 44.9\u00b0(0.07), 51.9\u00b0(0.14), 53.0\u00b0(0.18), 53.7\u00b0(0.14), 58.0\u00b0(0.07), 61.7\u00b0(0.09), 62.4\u00b0(0.06), 65.7\u00b0(0.06), 67.5\u00b0(0.09), 69.7\u00b0(0.08), 76.2\u00b0(0.07), 82.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153824", "output": "5.62 5.62 5.62\n111 111 106\nK 0.750 0.250 0.500\nK 0.250 0.750 0.500\nH 0.829 0.171 -0.000\nH 0.171 0.829 0.000\nH 0.829 0.829 0.659\nH 0.171 0.171 0.341\nOs 0.500 0.500 0.000\nO 0.771 0.771 0.000\nO 0.229 0.229 -0.000\nO 0.721 0.279 -0.000\nO 0.279 0.721 0.000\nO 0.721 0.721 0.442\nO 0.279 0.279 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAg3.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 41.9\u00b0(0.51), 60.7\u00b0(0.29), 72.7\u00b0(0.36), 76.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128972", "output": "4.31 4.31 4.31\n90 90 90\nYb 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZn2Pt2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.75), 31.6\u00b0(0.69), 33.2\u00b0(0.48), 36.2\u00b0(0.69), 42.9\u00b0(1.0), 44.1\u00b0(0.66), 47.6\u00b0(0.6), 54.2\u00b0(0.2), 58.3\u00b0(0.34), 66.0\u00b0(0.64), 69.6\u00b0(0.18), 71.5\u00b0(0.08), 78.5\u00b0(0.21), 79.3\u00b0(0.08), 81.1\u00b0(0.13), 85.4\u00b0(0.18), 86.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155691", "output": "6.88 6.88 6.88\n147 147 46\nY 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nPt 0.393 0.393 0.000\nPt 0.607 0.607 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VI.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.23), 37.7\u00b0(1.0), 46.7\u00b0(0.07), 54.4\u00b0(0.17), 61.5\u00b0(0.1), 68.1\u00b0(0.34), 80.6\u00b0(0.11), 86.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122903", "output": "3.37 3.37 3.37\n90 90 90\nV 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3NaCr2O8.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.09), 21.2\u00b0(0.38), 23.7\u00b0(0.15), 29.7\u00b0(0.55), 30.6\u00b0(1.0), 35.5\u00b0(0.09), 35.9\u00b0(0.08), 40.2\u00b0(0.16), 43.2\u00b0(0.46), 53.8\u00b0(0.16), 54.5\u00b0(0.15), 61.6\u00b0(0.11), 63.8\u00b0(0.2), 71.9\u00b0(0.08), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11816", "output": "5.84 5.84 7.50\n90 90 120\nK 0.000 0.000 0.500\nK 0.667 0.333 0.159\nK 0.333 0.667 0.841\nNa 0.000 0.000 0.000\nCr 0.667 0.333 0.722\nCr 0.333 0.667 0.278\nO 0.821 0.179 0.801\nO 0.821 0.642 0.801\nO 0.358 0.179 0.801\nO 0.179 0.358 0.199\nO 0.179 0.821 0.199\nO 0.642 0.821 0.199\nO 0.333 0.667 0.497\nO 0.667 0.333 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdN2.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.12), 16.9\u00b0(0.16), 20.2\u00b0(0.62), 23.6\u00b0(0.27), 27.6\u00b0(0.35), 28.2\u00b0(0.42), 29.1\u00b0(1.0), 32.4\u00b0(0.19), 35.4\u00b0(0.22), 37.5\u00b0(0.31), 41.9\u00b0(0.09), 45.2\u00b0(0.39), 47.3\u00b0(0.17), 48.2\u00b0(0.27), 50.0\u00b0(0.07), 50.4\u00b0(0.1), 52.2\u00b0(0.16), 53.5\u00b0(0.13), 55.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109698", "output": "6.64 6.64 6.13\n65 65 42\nNd 0.365 0.365 0.934\nNd 0.176 0.176 0.544\nNd 0.585 0.585 0.180\nN 0.158 0.158 0.184\nN 0.612 0.612 0.756\nN 0.821 0.821 0.844\nN 0.380 0.380 0.289\nN 0.602 0.602 0.562\nN 0.929 0.929 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAsO2.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 38.6\u00b0(0.34), 40.0\u00b0(0.72), 56.8\u00b0(0.4), 57.8\u00b0(0.24), 67.0\u00b0(0.2), 68.8\u00b0(0.29), 71.7\u00b0(0.19), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186764", "output": "3.19 3.19 4.66\n90 90 90\nCu 0.500 0.500 0.561\nAs -0.000 0.000 0.034\nO -0.000 -0.000 0.411\nO 0.500 0.500 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCSN.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.22), 25.8\u00b0(0.87), 26.2\u00b0(1.0), 27.0\u00b0(0.86), 28.4\u00b0(0.45), 33.0\u00b0(0.24), 34.8\u00b0(0.38), 35.3\u00b0(0.18), 38.2\u00b0(0.12), 39.2\u00b0(0.27), 40.5\u00b0(0.09), 40.9\u00b0(0.09), 42.0\u00b0(0.07), 42.6\u00b0(0.36), 47.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164597", "output": "7.52 7.14 7.25\n107 89 89\nK -0.066 0.203 0.769\nK 0.571 0.205 0.268\nK 0.060 0.792 0.233\nK 0.436 0.791 0.734\nC 0.515 0.755 0.211\nC 0.477 0.246 0.789\nC -0.020 0.749 0.709\nC 0.028 0.251 0.291\nS 0.660 0.667 0.332\nS 0.169 0.336 0.163\nS 0.836 0.666 0.834\nS 0.334 0.335 0.665\nN 0.924 0.186 0.378\nN 0.411 0.825 0.126\nN 0.581 0.178 0.874\nN 0.084 0.816 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTc2Sn.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 57.2\u00b0(0.17), 71.8\u00b0(0.35), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190366", "output": "4.55 4.55 4.55\n60 60 60\nNb 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nTc 0.500 0.500 0.500\nTc 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAu3.\nThe XRD pattern shows main peaks at: 34.8\u00b0(1.0), 40.4\u00b0(0.49), 58.4\u00b0(0.37), 69.8\u00b0(0.43), 73.4\u00b0(0.12), 87.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126919", "output": "4.47 4.47 4.47\n90 90 90\nPr 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB2Rh2C.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.23), 25.0\u00b0(0.14), 33.4\u00b0(0.06), 34.7\u00b0(0.28), 35.2\u00b0(0.11), 37.8\u00b0(1.0), 48.0\u00b0(0.27), 49.0\u00b0(0.07), 60.6\u00b0(0.22), 64.3\u00b0(0.21), 70.2\u00b0(0.08), 80.7\u00b0(0.09), 82.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176614", "output": "3.79 3.79 5.82\n109 109 90\nY 0.000 -0.000 -0.000\nB 0.356 0.356 0.712\nB 0.644 0.644 0.288\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500\nC 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2GaPd.\nThe XRD pattern shows main peaks at: 12.2\u00b0(1.0), 23.7\u00b0(0.07), 24.6\u00b0(0.3), 36.9\u00b0(0.39), 39.0\u00b0(0.26), 44.9\u00b0(0.25), 46.6\u00b0(0.1), 48.4\u00b0(0.07), 53.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81233", "output": "14.45 7.64 7.64\n29 19 19\nMg 0.682 0.000 0.000\nMg 0.318 -0.000 -0.000\nGa 0.000 0.000 0.000\nPd 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgSbBr6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 22.1\u00b0(0.33), 27.1\u00b0(0.16), 31.4\u00b0(1.0), 35.2\u00b0(0.56), 45.0\u00b0(0.71), 55.9\u00b0(0.24), 65.6\u00b0(0.11), 74.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106205", "output": "8.05 8.05 8.05\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nHg 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nBr 0.755 0.245 0.245\nBr 0.245 0.245 0.755\nBr 0.245 0.755 0.755\nBr 0.245 0.755 0.245\nBr 0.755 0.245 0.755\nBr 0.755 0.755 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Au.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.52), 26.0\u00b0(0.4), 28.8\u00b0(0.33), 34.5\u00b0(0.34), 36.0\u00b0(1.0), 40.6\u00b0(0.16), 42.5\u00b0(0.66), 43.2\u00b0(0.53), 43.8\u00b0(0.21), 45.8\u00b0(0.24), 47.9\u00b0(0.14), 48.4\u00b0(0.28), 55.0\u00b0(0.16), 66.9\u00b0(0.51), 68.7\u00b0(0.12), 70.2\u00b0(0.14), 78.5\u00b0(0.12), 82.1\u00b0(0.09), 82.9\u00b0(0.1), 86.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60799", "output": "3.76 7.28 8.27\n90 90 90\nGa 0.250 0.871 0.566\nGa 0.750 0.629 0.066\nGa 0.750 0.129 0.434\nGa 0.250 0.371 0.934\nGa 0.250 0.456 0.348\nGa 0.750 0.044 0.848\nGa 0.750 0.544 0.652\nGa 0.250 0.956 0.152\nAu 0.250 0.244 0.640\nAu 0.750 0.256 0.140\nAu 0.750 0.756 0.360\nAu 0.250 0.744 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAlC.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.55), 19.8\u00b0(0.29), 23.3\u00b0(0.59), 27.3\u00b0(0.28), 28.1\u00b0(0.24), 31.5\u00b0(0.37), 33.9\u00b0(0.27), 36.9\u00b0(0.42), 37.8\u00b0(0.08), 40.5\u00b0(0.14), 43.0\u00b0(0.08), 44.6\u00b0(0.12), 45.2\u00b0(0.13), 47.7\u00b0(0.1), 49.2\u00b0(0.2), 50.0\u00b0(0.19), 55.6\u00b0(0.1), 60.3\u00b0(0.13), 63.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134818", "output": "6.35 6.35 4.76\n90 90 90\nNb -0.072 -0.126 0.000\nAl 0.318 0.005 0.000\nC 0.061 0.332 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4SiIr.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.22), 18.8\u00b0(0.12), 26.7\u00b0(0.19), 31.5\u00b0(1.0), 32.9\u00b0(0.51), 38.2\u00b0(0.08), 41.8\u00b0(0.06), 42.9\u00b0(0.06), 47.2\u00b0(0.09), 50.3\u00b0(0.37), 55.1\u00b0(0.32), 64.8\u00b0(0.12), 65.7\u00b0(0.2), 77.8\u00b0(0.24), 81.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66103", "output": "6.67 6.67 6.67\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nSi 0.000 0.000 0.000\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Co2Ge4.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.33), 33.4\u00b0(0.7), 34.2\u00b0(1.0), 35.0\u00b0(0.71), 36.0\u00b0(0.11), 38.9\u00b0(0.12), 40.2\u00b0(0.12), 40.8\u00b0(0.19), 43.3\u00b0(0.45), 43.7\u00b0(0.46), 48.9\u00b0(0.1), 51.7\u00b0(0.15), 56.6\u00b0(0.23), 57.3\u00b0(0.18), 61.2\u00b0(0.15), 65.5\u00b0(0.18), 68.8\u00b0(0.1), 69.9\u00b0(0.11), 73.9\u00b0(0.15), 78.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90341", "output": "4.15 5.71 8.02\n106 90 111\nDy 0.376 0.752 0.307\nDy 0.624 0.248 0.693\nDy 0.000 0.000 0.000\nCo 0.307 0.614 0.627\nCo 0.693 0.386 0.373\nGe 0.097 0.193 0.397\nGe 0.903 0.807 0.603\nGe 0.707 0.414 0.081\nGe 0.293 0.586 0.919"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnP2O6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.52), 19.9\u00b0(0.24), 20.6\u00b0(0.5), 25.7\u00b0(0.44), 29.8\u00b0(1.0), 30.5\u00b0(0.52), 31.5\u00b0(0.14), 35.2\u00b0(0.1), 37.1\u00b0(0.32), 37.9\u00b0(0.27), 42.1\u00b0(0.15), 43.5\u00b0(0.15), 44.9\u00b0(0.1), 47.5\u00b0(0.11), 50.6\u00b0(0.08), 56.2\u00b0(0.08), 56.6\u00b0(0.12), 57.2\u00b0(0.13), 59.1\u00b0(0.16), 67.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10224", "output": "5.01 6.64 6.64\n84 76 76\nZn 0.750 0.118 0.882\nZn 0.250 0.882 0.118\nP 0.763 0.622 0.803\nP 0.737 0.197 0.378\nP 0.237 0.378 0.197\nP 0.263 0.803 0.622\nO 0.840 0.052 0.200\nO 0.660 0.800 0.948\nO 0.454 0.359 0.346\nO 0.314 0.892 0.406\nO 0.954 0.346 0.359\nO 0.340 0.200 0.052\nO 0.160 0.948 0.800\nO 0.814 0.406 0.892\nO 0.686 0.108 0.594\nO 0.186 0.594 0.108\nO 0.546 0.641 0.654\nO 0.046 0.654 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAgTe2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.19), 27.0\u00b0(0.56), 35.2\u00b0(1.0), 41.8\u00b0(0.52), 46.0\u00b0(0.14), 50.5\u00b0(0.11), 52.6\u00b0(0.08), 55.8\u00b0(0.24), 67.6\u00b0(0.08), 69.3\u00b0(0.23), 72.0\u00b0(0.22), 76.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1771", "output": "4.32 4.32 6.96\n90 90 120\nTm 0.000 0.000 0.000\nAg 0.000 0.000 0.500\nTe 0.667 0.333 0.252\nTe 0.333 0.667 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.29), 33.0\u00b0(1.0), 40.7\u00b0(0.24), 47.3\u00b0(0.27), 53.3\u00b0(0.15), 58.9\u00b0(0.4), 69.2\u00b0(0.18), 74.1\u00b0(0.08), 78.8\u00b0(0.18), 83.5\u00b0(0.09), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57153", "output": "3.84 3.84 3.84\n90 90 90\nFe 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTi2O6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.39), 18.5\u00b0(0.75), 20.4\u00b0(0.25), 25.8\u00b0(1.0), 26.6\u00b0(0.55), 27.2\u00b0(0.14), 29.7\u00b0(0.25), 30.7\u00b0(0.44), 32.3\u00b0(0.38), 35.6\u00b0(0.3), 36.1\u00b0(0.42), 36.5\u00b0(0.15), 39.2\u00b0(0.36), 44.1\u00b0(0.18), 47.6\u00b0(0.25), 48.4\u00b0(0.2), 52.2\u00b0(0.16), 56.0\u00b0(0.32), 57.5\u00b0(0.16), 58.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150281", "output": "5.32 5.32 6.88\n62 62 41\nU 0.000 0.000 0.000\nTi 0.823 0.823 0.610\nTi 0.177 0.177 0.390\nO 0.977 0.977 0.698\nO 0.023 0.023 0.302\nO 0.648 0.648 0.903\nO 0.352 0.352 0.097\nO 0.278 0.278 0.599\nO 0.722 0.722 0.401"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Hg.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.1\u00b0(0.51), 55.0\u00b0(0.33), 65.5\u00b0(0.43), 68.8\u00b0(0.12), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38300", "output": "4.73 4.73 4.73\n90 90 90\nHo 0.000 0.500 0.500\nHo 0.500 0.000 0.500\nHo 0.500 0.500 0.000\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnSe.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.09), 21.4\u00b0(1.0), 25.6\u00b0(0.35), 25.9\u00b0(0.37), 31.2\u00b0(0.28), 33.6\u00b0(0.41), 38.1\u00b0(0.3), 40.2\u00b0(0.06), 43.7\u00b0(0.16), 46.3\u00b0(0.13), 47.4\u00b0(0.13), 50.3\u00b0(0.1), 51.5\u00b0(0.28), 52.6\u00b0(0.19), 54.6\u00b0(0.11), 55.3\u00b0(0.15), 64.1\u00b0(0.07), 65.5\u00b0(0.14), 66.4\u00b0(0.1), 68.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134135", "output": "3.63 7.82 4.14\n90 90 132\nBe 0.269 0.066 0.000\nZn 0.688 0.679 0.000\nSe 0.044 0.254 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2FeSb.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.88), 27.9\u00b0(0.16), 33.2\u00b0(1.0), 39.8\u00b0(0.56), 43.9\u00b0(0.36), 45.9\u00b0(0.79), 54.7\u00b0(0.09), 57.6\u00b0(0.2), 60.8\u00b0(0.12), 62.5\u00b0(0.09), 68.1\u00b0(0.23), 69.8\u00b0(0.14), 76.6\u00b0(0.33), 83.5\u00b0(0.08), 85.9\u00b0(0.06), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67320", "output": "3.20 3.20 5.03\n90 90 90\nBe 0.000 0.000 0.050\nBe 0.500 0.500 0.239\nFe 0.000 0.000 0.472\nSb 0.500 0.500 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuO2F.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.36), 26.0\u00b0(0.16), 27.1\u00b0(1.0), 34.9\u00b0(0.24), 43.0\u00b0(0.31), 46.5\u00b0(0.21), 48.6\u00b0(0.11), 50.2\u00b0(0.12), 54.4\u00b0(0.09), 55.9\u00b0(0.13), 58.0\u00b0(0.11), 64.9\u00b0(0.06), 65.5\u00b0(0.09), 68.2\u00b0(0.08), 77.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30510", "output": "4.28 5.17 5.17\n96 90 90\nAu 0.000 0.724 0.724\nAu 0.500 0.276 0.276\nO 0.716 0.038 0.772\nO 0.216 0.962 0.228\nO 0.284 0.772 0.038\nO 0.784 0.228 0.962\nF 0.750 0.626 0.374\nF 0.250 0.374 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGaPd2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.23), 31.7\u00b0(0.38), 32.1\u00b0(0.32), 34.2\u00b0(0.47), 35.0\u00b0(0.87), 36.5\u00b0(1.0), 38.6\u00b0(0.63), 40.2\u00b0(0.82), 40.9\u00b0(0.17), 42.2\u00b0(0.17), 42.8\u00b0(0.74), 43.0\u00b0(0.78), 45.4\u00b0(0.26), 51.1\u00b0(0.16), 52.5\u00b0(0.2), 61.4\u00b0(0.21), 63.8\u00b0(0.25), 71.5\u00b0(0.21), 75.7\u00b0(0.19), 77.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154557", "output": "5.61 7.16 7.34\n90 90 90\nY 0.643 0.750 0.029\nY 0.143 0.250 0.471\nY 0.357 0.250 0.971\nY 0.857 0.750 0.529\nGa 0.358 0.750 0.385\nGa 0.858 0.250 0.115\nGa 0.642 0.250 0.615\nGa 0.142 0.750 0.885\nPd 0.089 0.949 0.185\nPd 0.589 0.051 0.315\nPd 0.911 0.449 0.815\nPd 0.411 0.551 0.685\nPd 0.911 0.051 0.815\nPd 0.411 0.949 0.685\nPd 0.089 0.551 0.185\nPd 0.589 0.449 0.315"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3In.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.08), 26.8\u00b0(0.26), 29.8\u00b0(0.28), 30.8\u00b0(1.0), 40.5\u00b0(0.18), 47.4\u00b0(0.2), 53.5\u00b0(0.24), 57.0\u00b0(0.25), 57.5\u00b0(0.18), 74.2\u00b0(0.09), 81.5\u00b0(0.09), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37968", "output": "7.68 7.68 5.99\n90 90 120\nAc 0.175 0.825 0.750\nAc 0.650 0.825 0.750\nAc 0.175 0.350 0.750\nAc 0.825 0.175 0.250\nAc 0.350 0.175 0.250\nAc 0.825 0.650 0.250\nIn 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3PdN.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.11), 32.2\u00b0(0.23), 39.7\u00b0(1.0), 46.1\u00b0(0.64), 51.9\u00b0(0.06), 57.3\u00b0(0.09), 67.3\u00b0(0.36), 81.0\u00b0(0.37), 85.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189960", "output": "3.94 3.94 3.94\n90 90 90\nN 0.000 0.000 0.000\nPd 0.500 0.500 0.500\nV 0.000 0.500 0.000\nV 0.000 0.000 0.500\nV 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoHO2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 36.7\u00b0(0.17), 38.7\u00b0(0.7), 45.7\u00b0(0.14), 50.5\u00b0(0.43), 61.8\u00b0(0.16), 64.8\u00b0(0.19), 68.7\u00b0(0.19), 78.1\u00b0(0.08), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105579", "output": "2.88 2.88 8.93\n90 99 120\nCo -0.002 0.499 0.497\nCo 0.998 -0.001 -0.003\nH 0.509 0.254 0.763\nH 0.509 0.755 0.263\nO 0.402 0.202 0.604\nO 0.403 0.701 0.104\nO 0.591 0.295 0.886\nO 0.591 0.796 0.386"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Mn3Ga2Si.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.08), 22.7\u00b0(0.07), 25.4\u00b0(0.26), 29.4\u00b0(0.12), 34.3\u00b0(1.0), 37.5\u00b0(0.61), 39.3\u00b0(0.37), 44.8\u00b0(0.14), 45.8\u00b0(0.09), 46.4\u00b0(0.18), 54.5\u00b0(0.18), 59.8\u00b0(0.3), 62.3\u00b0(0.19), 66.4\u00b0(0.08), 71.9\u00b0(0.13), 74.3\u00b0(0.14), 75.8\u00b0(0.07), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56797", "output": "7.01 7.01 3.92\n90 90 120\nHo 0.592 0.592 0.500\nHo 0.408 0.000 0.500\nHo 0.000 0.408 0.500\nMn 0.781 -0.000 0.000\nMn 0.219 0.219 0.000\nMn -0.000 0.781 0.000\nGa 0.333 0.667 0.000\nGa 0.667 0.333 0.000\nSi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiAlCuO5.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.52), 25.9\u00b0(0.21), 32.4\u00b0(1.0), 33.2\u00b0(0.37), 35.1\u00b0(0.34), 41.2\u00b0(0.15), 45.1\u00b0(0.1), 47.7\u00b0(0.34), 49.1\u00b0(0.05), 55.1\u00b0(0.06), 57.2\u00b0(0.21), 58.8\u00b0(0.32), 59.5\u00b0(0.07), 64.8\u00b0(0.08), 67.8\u00b0(0.15), 69.8\u00b0(0.1), 79.0\u00b0(0.07), 79.5\u00b0(0.08), 80.6\u00b0(0.05), 87.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8405", "output": "3.81 3.81 8.03\n90 90 90\nBa 0.000 0.000 -0.053\nTi 0.500 0.500 0.706\nAl 0.000 0.000 0.370\nCu 0.500 0.500 0.194\nO 0.000 0.500 0.685\nO 0.500 0.000 0.685\nO 0.000 0.500 0.329\nO 0.500 0.000 0.329\nO 0.500 0.500 0.942"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPm2Sn.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.19), 23.6\u00b0(0.21), 33.6\u00b0(1.0), 41.5\u00b0(0.06), 48.3\u00b0(0.2), 60.2\u00b0(0.37), 70.7\u00b0(0.13), 80.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106552", "output": "5.33 5.33 5.33\n60 60 60\nLi 0.500 0.500 0.500\nPm 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeAu3.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.17), 31.4\u00b0(1.0), 32.2\u00b0(0.28), 35.4\u00b0(0.06), 37.0\u00b0(0.58), 44.3\u00b0(0.26), 48.6\u00b0(0.1), 52.1\u00b0(0.09), 53.3\u00b0(0.21), 63.2\u00b0(0.26), 78.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101469", "output": "6.13 6.13 6.13\n133 133 68\nBa 0.005 0.005 0.000\nGe 0.358 0.358 -0.000\nAu 0.764 0.264 0.500\nAu 0.264 0.764 0.500\nAu 0.609 0.609 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnHgTe2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.05), 19.7\u00b0(0.09), 24.1\u00b0(1.0), 31.3\u00b0(0.1), 34.2\u00b0(0.06), 39.8\u00b0(0.53), 46.8\u00b0(0.16), 47.2\u00b0(0.31), 57.9\u00b0(0.08), 63.2\u00b0(0.12), 72.0\u00b0(0.08), 72.5\u00b0(0.18), 77.8\u00b0(0.08), 85.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106686", "output": "4.51 4.51 6.45\n90 90 90\nZn 0.500 0.500 0.500\nHg 0.000 0.000 0.000\nTe 0.000 0.500 0.272\nTe 0.500 0.000 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: US2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.06), 24.5\u00b0(1.0), 26.7\u00b0(0.78), 33.5\u00b0(0.2), 36.5\u00b0(0.65), 43.1\u00b0(0.37), 44.4\u00b0(0.53), 46.1\u00b0(0.14), 50.1\u00b0(0.18), 52.9\u00b0(0.27), 57.7\u00b0(0.18), 64.9\u00b0(0.25), 68.2\u00b0(0.17), 69.2\u00b0(0.21), 70.5\u00b0(0.13), 84.2\u00b0(0.1), 86.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15083", "output": "7.28 7.28 3.94\n90 90 120\nU 0.333 0.667 0.500\nU 0.667 0.333 0.500\nU 0.000 0.000 0.000\nS 0.406 0.406 0.000\nS 0.000 0.594 0.000\nS 0.594 0.000 0.000\nS 0.259 0.000 0.500\nS 0.000 0.259 0.500\nS 0.741 0.741 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TaMoO6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.09), 16.2\u00b0(0.08), 22.5\u00b0(0.59), 27.7\u00b0(0.05), 31.4\u00b0(0.25), 32.2\u00b0(1.0), 32.7\u00b0(0.24), 39.2\u00b0(0.05), 40.2\u00b0(0.05), 46.0\u00b0(0.26), 46.5\u00b0(0.15), 50.9\u00b0(0.09), 51.9\u00b0(0.13), 52.2\u00b0(0.12), 56.5\u00b0(0.18), 57.2\u00b0(0.12), 58.0\u00b0(0.34), 67.4\u00b0(0.14), 71.4\u00b0(0.07), 76.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141064", "output": "7.82 5.48 5.69\n90 90 90\nCa 0.750 0.990 0.048\nCa 0.750 0.513 0.561\nCa 0.250 0.487 0.439\nCa 0.250 0.010 0.952\nTa 0.000 -0.000 0.500\nTa 0.500 -0.000 0.500\nMo 0.000 0.500 -0.000\nMo 0.500 0.500 -0.000\nO 0.953 0.809 0.791\nO 0.750 0.422 0.980\nO 0.047 0.191 0.209\nO 0.955 0.703 0.305\nO 0.455 0.297 0.695\nO 0.545 0.703 0.305\nO 0.045 0.297 0.695\nO 0.547 0.809 0.791\nO 0.250 0.578 0.020\nO 0.453 0.191 0.209\nO 0.250 0.907 0.529\nO 0.750 0.093 0.471"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3AuO.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.1), 28.4\u00b0(0.17), 35.0\u00b0(1.0), 40.7\u00b0(0.52), 45.7\u00b0(0.06), 50.4\u00b0(0.07), 58.9\u00b0(0.34), 70.4\u00b0(0.35), 74.0\u00b0(0.13), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188053", "output": "4.44 4.44 4.44\n90 90 90\nAu 0.500 0.500 0.500\nO 0.000 0.000 0.000\nZr 0.000 0.500 0.000\nZr 0.000 0.000 0.500\nZr 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSnCl2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.98), 27.1\u00b0(0.07), 34.9\u00b0(1.0), 38.1\u00b0(0.27), 38.7\u00b0(0.37), 44.0\u00b0(0.12), 44.9\u00b0(0.35), 55.4\u00b0(0.19), 55.9\u00b0(0.12), 59.6\u00b0(0.08), 60.0\u00b0(0.19), 60.7\u00b0(0.06), 67.6\u00b0(0.28), 73.7\u00b0(0.1), 74.4\u00b0(0.08), 75.1\u00b0(0.1), 82.6\u00b0(0.06), 87.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74223", "output": "5.27 5.27 5.27\n127 127 77\nBe 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nCl 0.000 0.000 0.000\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZrF7.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.08), 21.1\u00b0(1.0), 21.4\u00b0(0.35), 22.3\u00b0(0.1), 23.3\u00b0(0.07), 25.0\u00b0(0.19), 26.5\u00b0(0.13), 28.0\u00b0(0.26), 28.9\u00b0(0.09), 30.9\u00b0(0.13), 32.6\u00b0(0.07), 41.5\u00b0(0.06), 42.4\u00b0(0.11), 42.9\u00b0(0.22), 45.5\u00b0(0.1), 46.2\u00b0(0.16), 49.5\u00b0(0.11), 50.5\u00b0(0.07), 51.3\u00b0(0.07), 54.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144606", "output": "5.79 6.27 8.46\n78 90 90\nPr 0.200 0.660 0.314\nPr 0.700 0.340 0.686\nZr 0.211 0.808 0.777\nZr 0.711 0.192 0.223\nF 0.714 0.134 0.468\nF 0.214 0.866 0.532\nF 0.700 0.256 0.980\nF 0.200 0.744 0.020\nF 0.012 0.541 0.783\nF 0.512 0.459 0.217\nF 0.445 0.978 0.235\nF 0.007 0.368 0.220\nF 0.421 0.064 0.782\nF 0.921 0.936 0.218\nF 0.865 0.567 0.466\nF 0.365 0.433 0.534\nF 0.945 0.022 0.765\nF 0.507 0.632 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2FeMo.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.2), 40.6\u00b0(1.0), 50.3\u00b0(0.06), 58.8\u00b0(0.17), 73.9\u00b0(0.34), 88.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169385", "output": "4.44 4.44 4.44\n60 60 60\nTa 1.000 0.000 0.000\nTa 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nMo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Mg.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.09), 19.3\u00b0(0.07), 24.7\u00b0(0.13), 26.5\u00b0(0.21), 28.8\u00b0(0.07), 31.4\u00b0(0.22), 32.9\u00b0(0.27), 33.3\u00b0(1.0), 35.6\u00b0(0.12), 44.5\u00b0(0.07), 46.1\u00b0(0.14), 49.4\u00b0(0.09), 54.3\u00b0(0.07), 56.4\u00b0(0.11), 57.1\u00b0(0.09), 58.9\u00b0(0.19), 60.6\u00b0(0.1), 65.0\u00b0(0.07), 69.9\u00b0(0.07), 82.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173371", "output": "3.69 8.74 5.45\n90 90 77\nY 0.980 0.040 -0.000\nY 0.662 0.676 -0.000\nY 0.798 0.404 0.500\nY 0.116 0.769 0.500\nMg 0.322 0.357 -0.000\nMg 0.456 0.088 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNb2W.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.13), 38.8\u00b0(1.0), 56.1\u00b0(0.19), 70.3\u00b0(0.36), 83.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190935", "output": "3.28 4.64 4.64\n90 90 90\nNb 0.000 0.000 0.500\nNb 0.000 0.500 0.000\nW 0.500 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Ir7.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.3), 29.4\u00b0(0.08), 31.2\u00b0(0.1), 33.1\u00b0(0.19), 38.5\u00b0(0.28), 39.0\u00b0(1.0), 41.7\u00b0(0.09), 42.7\u00b0(0.32), 44.9\u00b0(0.23), 63.1\u00b0(0.25), 69.5\u00b0(0.27), 83.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168580", "output": "5.41 5.41 13.63\n78 78 60\nLa 0.051 0.051 0.848\nLa 0.949 0.949 0.152\nLa 0.148 0.148 0.557\nLa 0.852 0.852 0.443\nIr 0.500 0.500 0.500\nIr 0.278 0.278 0.166\nIr 0.722 0.722 0.834\nIr 0.388 0.388 0.835\nIr 0.612 0.612 0.165\nIr 0.500 0.500 0.000\nIr 0.500 0.000 0.000\nIr -0.000 0.500 0.000\nIr 0.110 0.608 0.673\nIr 0.608 0.608 0.673\nIr 0.608 0.110 0.673\nIr 0.890 0.392 0.327\nIr 0.392 0.392 0.327\nIr 0.392 0.890 0.327"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdO.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 35.6\u00b0(0.81), 51.3\u00b0(0.51), 60.9\u00b0(0.41), 64.0\u00b0(0.18), 75.4\u00b0(0.09), 83.6\u00b0(0.2), 86.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49844", "output": "3.56 3.56 3.56\n60 60 60\nNd 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe XRD pattern shows main peaks at: 31.6\u00b0(0.27), 32.8\u00b0(1.0), 34.3\u00b0(0.58), 36.1\u00b0(0.56), 41.1\u00b0(0.07), 47.3\u00b0(0.09), 54.5\u00b0(0.27), 56.3\u00b0(0.68), 66.7\u00b0(0.1), 67.6\u00b0(0.41), 68.7\u00b0(0.09), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43629", "output": "3.27 3.27 10.47\n90 90 119\nMg 0.333 0.667 0.030\nMg 0.000 0.000 0.779\nMg 0.000 0.000 0.279\nMg 0.667 0.333 0.530\nO 0.333 0.667 0.220\nO 0.000 0.000 0.470\nO 0.000 0.000 0.970\nO 0.667 0.333 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Se2Cl2O6.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.63), 20.2\u00b0(0.16), 24.8\u00b0(0.16), 27.4\u00b0(1.0), 28.7\u00b0(0.74), 32.7\u00b0(0.1), 35.9\u00b0(0.56), 37.5\u00b0(0.08), 38.4\u00b0(0.45), 40.1\u00b0(0.4), 52.3\u00b0(0.23), 55.7\u00b0(0.2), 56.5\u00b0(0.11), 57.5\u00b0(0.2), 59.5\u00b0(0.11), 64.6\u00b0(0.09), 66.7\u00b0(0.11), 68.5\u00b0(0.11), 73.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29434", "output": "5.54 5.54 7.62\n74 74 68\nCu 0.594 0.594 0.156\nCu 0.000 0.000 0.000\nCu 0.406 0.406 0.844\nSe 0.166 0.166 0.265\nSe 0.834 0.834 0.735\nCl 0.295 0.295 0.624\nCl 0.705 0.705 0.376\nO 0.726 0.107 0.853\nO 0.274 0.893 0.147\nO 0.355 0.355 0.132\nO 0.645 0.645 0.868\nO 0.893 0.274 0.147\nO 0.107 0.726 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd3Se2.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.55), 20.9\u00b0(0.17), 30.9\u00b0(0.23), 32.1\u00b0(1.0), 33.8\u00b0(0.13), 38.6\u00b0(0.15), 39.1\u00b0(0.96), 46.0\u00b0(0.33), 51.1\u00b0(0.06), 56.5\u00b0(0.08), 59.1\u00b0(0.09), 62.0\u00b0(0.43), 67.2\u00b0(0.1), 76.4\u00b0(0.15), 78.0\u00b0(0.08), 80.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186188", "output": "3.94 3.94 8.52\n90 90 90\nCd 0.500 0.500 0.308\nCd 0.000 -0.000 0.500\nCd 0.500 0.500 0.692\nSe 0.000 0.000 0.806\nSe -0.000 -0.000 0.194"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuAu3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.05), 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.32), 77.6\u00b0(0.39), 81.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126924", "output": "4.08 4.08 4.08\n90 90 90\nRu 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSI.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.62), 36.4\u00b0(1.0), 43.0\u00b0(0.34), 52.4\u00b0(0.17), 57.5\u00b0(0.14), 65.5\u00b0(0.34), 70.0\u00b0(0.11), 77.3\u00b0(0.11), 81.6\u00b0(0.1), 88.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134448", "output": "4.94 4.94 4.94\n60 60 60\nCd 0.000 0.000 0.000\nS 0.250 0.250 0.250\nI 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTaS3.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.77), 21.5\u00b0(0.27), 25.8\u00b0(1.0), 33.8\u00b0(0.51), 34.8\u00b0(0.64), 39.9\u00b0(0.14), 43.0\u00b0(0.11), 43.8\u00b0(0.52), 45.5\u00b0(0.22), 51.6\u00b0(0.36), 53.0\u00b0(0.29), 57.4\u00b0(0.1), 65.0\u00b0(0.22), 71.2\u00b0(0.12), 71.5\u00b0(0.12), 72.4\u00b0(0.11), 77.1\u00b0(0.14), 83.2\u00b0(0.05), 88.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20951", "output": "6.91 6.91 5.71\n90 90 120\nBa 0.333 0.667 0.250\nBa 0.667 0.333 0.750\nTa 0.000 0.000 0.000\nTa 0.000 0.000 0.500\nS 0.171 0.342 0.750\nS 0.342 0.171 0.250\nS 0.658 0.829 0.750\nS 0.829 0.171 0.250\nS 0.829 0.658 0.250\nS 0.171 0.829 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.99), 29.6\u00b0(0.61), 31.3\u00b0(1.0), 38.7\u00b0(0.57), 43.6\u00b0(0.76), 47.4\u00b0(0.32), 49.8\u00b0(0.13), 56.9\u00b0(0.38), 59.0\u00b0(0.16), 59.6\u00b0(0.08), 61.5\u00b0(0.07), 65.4\u00b0(0.12), 67.1\u00b0(0.12), 68.0\u00b0(0.11), 70.6\u00b0(0.2), 71.2\u00b0(0.09), 73.4\u00b0(0.17), 79.0\u00b0(0.14), 81.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25405", "output": "3.10 4.99 4.99\n74 71 71\nTe 0.500 0.250 0.250\nTe 0.500 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCo2S4.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 18.3\u00b0(0.34), 23.4\u00b0(0.14), 25.9\u00b0(0.14), 29.9\u00b0(0.23), 31.9\u00b0(0.15), 33.8\u00b0(0.84), 36.5\u00b0(0.76), 37.1\u00b0(0.69), 38.7\u00b0(0.13), 43.8\u00b0(0.12), 47.8\u00b0(0.27), 51.1\u00b0(0.49), 53.1\u00b0(0.42), 62.0\u00b0(0.22), 66.8\u00b0(0.2), 71.2\u00b0(0.07), 77.5\u00b0(0.06), 79.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59896", "output": "6.89 6.92 6.92\n88 117 117\nY 0.000 0.000 0.000\nY 0.500 0.500 0.500\nCo 0.000 0.000 0.500\nCo 0.500 0.000 -0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nS 0.063 0.775 0.319\nS 0.010 0.742 0.727\nS 0.437 0.181 0.725\nS 0.510 0.227 0.242\nS 0.563 0.819 0.275\nS 0.990 0.258 0.273\nS 0.490 0.773 0.758\nS 0.937 0.225 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3I.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.32), 20.8\u00b0(0.5), 24.9\u00b0(1.0), 25.5\u00b0(0.89), 28.2\u00b0(0.49), 32.1\u00b0(0.6), 32.7\u00b0(0.68), 34.9\u00b0(0.32), 38.3\u00b0(0.33), 38.9\u00b0(0.1), 42.4\u00b0(0.1), 42.9\u00b0(0.17), 45.2\u00b0(0.13), 48.1\u00b0(0.19), 49.0\u00b0(0.39), 50.0\u00b0(0.23), 51.1\u00b0(0.11), 53.7\u00b0(0.13), 56.0\u00b0(0.16), 61.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135187", "output": "4.27 7.93 8.42\n40 91 123\nSi -0.095 0.015 0.989\nSi 0.532 0.841 0.381\nSi 0.714 0.380 0.868\nI 0.160 -0.005 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAs.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 41.7\u00b0(0.16), 43.1\u00b0(0.41), 44.4\u00b0(0.84), 48.1\u00b0(0.11), 51.4\u00b0(0.2), 52.7\u00b0(0.34), 53.3\u00b0(0.28), 56.4\u00b0(0.06), 58.4\u00b0(0.09), 63.1\u00b0(0.06), 64.0\u00b0(0.07), 64.6\u00b0(0.16), 71.7\u00b0(0.13), 73.3\u00b0(0.06), 74.6\u00b0(0.05), 77.2\u00b0(0.12), 88.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18184", "output": "3.44 5.58 6.03\n90 90 90\nMn 0.750 0.997 0.191\nMn 0.250 0.003 0.809\nMn 0.750 0.497 0.309\nMn 0.250 0.503 0.691\nAs 0.750 0.800 0.583\nAs 0.250 0.200 0.417\nAs 0.750 0.300 0.917\nAs 0.250 0.700 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Co2I.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.09), 21.1\u00b0(0.06), 26.7\u00b0(0.29), 30.7\u00b0(0.22), 33.8\u00b0(1.0), 37.5\u00b0(0.1), 46.2\u00b0(0.46), 58.4\u00b0(0.19), 77.5\u00b0(0.18), 85.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105896", "output": "3.93 3.93 16.85\n90 90 120\nY 0.000 0.000 0.104\nY 0.000 0.000 0.896\nY 0.000 0.000 0.604\nY 0.000 0.000 0.396\nCo 0.333 0.667 0.502\nCo 0.667 0.333 0.498\nCo 0.667 0.333 0.002\nCo 0.333 0.667 0.998\nI 0.333 0.667 0.250\nI 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiB2O4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.63), 20.1\u00b0(0.58), 25.9\u00b0(0.36), 30.8\u00b0(1.0), 34.5\u00b0(0.63), 35.1\u00b0(0.81), 38.9\u00b0(0.83), 41.2\u00b0(0.41), 44.1\u00b0(0.17), 45.8\u00b0(0.35), 47.4\u00b0(1.0), 49.5\u00b0(0.36), 50.5\u00b0(0.39), 52.0\u00b0(0.48), 63.1\u00b0(0.18), 67.7\u00b0(0.13), 68.4\u00b0(0.17), 69.4\u00b0(0.3), 70.8\u00b0(0.17), 72.4\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57347", "output": "4.44 5.42 5.42\n61 74 74\nNi 0.250 0.648 0.352\nNi 0.750 0.352 0.648\nB 0.869 0.709 0.924\nB 0.631 0.076 0.291\nB 0.131 0.291 0.076\nB 0.369 0.924 0.709\nO 0.982 0.504 0.205\nO 0.018 0.496 0.795\nO 0.473 0.228 0.045\nO 0.518 0.795 0.496\nO 0.027 0.955 0.772\nO 0.973 0.045 0.228\nO 0.482 0.205 0.504\nO 0.527 0.772 0.955"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Cd.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 40.3\u00b0(0.34), 58.4\u00b0(0.11), 69.7\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188618", "output": "3.16 3.16 13.53\n90 90 90\nCd 0.500 0.500 0.833\nZr 0.000 0.000 0.999\nZr 0.500 0.500 0.166\nZr 0.000 0.000 0.333\nZr 0.500 0.500 0.500\nZr 0.000 0.000 0.668"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNiRh2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.13), 32.9\u00b0(0.1), 40.4\u00b0(1.0), 46.3\u00b0(0.35), 48.3\u00b0(0.16), 67.5\u00b0(0.12), 69.1\u00b0(0.22), 81.7\u00b0(0.27), 84.7\u00b0(0.12), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187972", "output": "3.77 3.92 3.92\n90 90 90\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000\nHf -0.000 0.000 0.000\nNi -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCO3.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.23), 21.0\u00b0(0.23), 21.6\u00b0(0.82), 26.4\u00b0(0.29), 26.8\u00b0(1.0), 27.7\u00b0(0.69), 32.6\u00b0(0.27), 33.5\u00b0(0.23), 39.5\u00b0(0.48), 43.0\u00b0(0.2), 44.0\u00b0(0.34), 44.5\u00b0(0.32), 44.9\u00b0(0.3), 45.5\u00b0(0.17), 46.1\u00b0(0.19), 47.9\u00b0(0.14), 52.7\u00b0(0.11), 53.2\u00b0(0.13), 64.5\u00b0(0.08), 67.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47709", "output": "4.56 5.36 6.93\n90 111 90\nBa 0.344 0.231 0.231\nBa 0.656 0.731 0.769\nC 0.754 0.731 0.246\nC 0.246 0.231 0.754\nO 0.827 0.941 0.182\nO 0.827 0.521 0.182\nO 0.588 0.731 0.363\nO 0.412 0.231 0.637\nO 0.173 0.441 0.818\nO 0.173 0.021 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAl.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.08), 37.7\u00b0(1.0), 54.4\u00b0(0.14), 68.0\u00b0(0.31), 80.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14659", "output": "3.38 3.38 3.38\n90 90 90\nSc 0.500 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBrF.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.18), 24.6\u00b0(0.13), 30.9\u00b0(0.65), 31.7\u00b0(1.0), 38.8\u00b0(0.37), 41.2\u00b0(0.09), 44.2\u00b0(0.38), 50.3\u00b0(0.09), 52.1\u00b0(0.26), 55.4\u00b0(0.4), 62.0\u00b0(0.06), 64.3\u00b0(0.12), 70.6\u00b0(0.24), 73.0\u00b0(0.13), 73.5\u00b0(0.09), 77.7\u00b0(0.1), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38030", "output": "4.10 4.10 7.78\n90 90 90\nSn 0.500 0.000 0.812\nSn 0.000 0.500 0.188\nBr 0.000 0.500 0.653\nBr 0.500 0.000 0.347\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg3.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.07), 29.7\u00b0(0.26), 33.9\u00b0(0.22), 34.3\u00b0(1.0), 45.7\u00b0(0.15), 52.7\u00b0(0.18), 64.2\u00b0(0.19), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79196", "output": "3.47 3.47 10.58\n90 90 120\nCa 0.000 0.000 0.500\nMg 0.000 0.000 0.000\nMg 0.667 0.333 0.764\nMg 0.667 0.333 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiI2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.21), 27.3\u00b0(0.17), 27.7\u00b0(0.51), 32.0\u00b0(1.0), 41.7\u00b0(0.07), 45.6\u00b0(0.35), 46.1\u00b0(0.35), 54.4\u00b0(0.14), 56.3\u00b0(0.06), 57.2\u00b0(0.18), 66.9\u00b0(0.1), 75.7\u00b0(0.12), 76.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18450", "output": "6.92 6.92 6.92\n33 33 33\nNi 0.000 0.000 0.000\nI 0.256 0.256 0.256\nI 0.744 0.744 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5CuP2O8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.43), 16.9\u00b0(0.51), 18.0\u00b0(0.27), 24.8\u00b0(1.0), 28.9\u00b0(0.51), 33.7\u00b0(0.59), 34.3\u00b0(0.53), 36.4\u00b0(0.49), 37.3\u00b0(0.08), 38.5\u00b0(0.4), 38.9\u00b0(0.16), 39.3\u00b0(0.09), 47.1\u00b0(0.1), 49.2\u00b0(0.15), 50.5\u00b0(0.16), 59.9\u00b0(0.14), 61.0\u00b0(0.25), 66.9\u00b0(0.23), 72.2\u00b0(0.08), 73.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50291", "output": "4.94 6.18 5.23\n90 90 90\nLi 0.491 0.000 0.162\nLi 0.994 0.750 0.326\nLi 0.492 0.747 0.675\nLi 0.492 0.253 0.675\nLi 0.994 0.250 0.326\nCu 0.995 0.500 0.807\nP -0.002 0.000 0.828\nP 0.499 0.500 0.183\nO 0.895 0.000 0.108\nO 0.313 0.000 0.821\nO 0.886 0.799 0.681\nO 0.389 0.708 0.315\nO 0.813 0.500 0.202\nO 0.414 0.500 0.895\nO 0.389 0.292 0.315\nO 0.886 0.201 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaCr.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.97), 21.8\u00b0(0.07), 31.1\u00b0(1.0), 36.6\u00b0(0.56), 44.5\u00b0(0.19), 48.7\u00b0(0.22), 55.3\u00b0(0.37), 58.9\u00b0(0.17), 64.8\u00b0(0.11), 68.1\u00b0(0.17), 73.6\u00b0(0.15), 76.8\u00b0(0.06), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66326", "output": "5.76 5.76 5.76\n60 60 60\nBa 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArH3.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 25.1\u00b0(0.94), 27.4\u00b0(0.74), 33.6\u00b0(0.51), 34.9\u00b0(0.21), 35.3\u00b0(0.43), 36.2\u00b0(0.16), 38.7\u00b0(0.34), 39.6\u00b0(0.22), 42.6\u00b0(0.08), 45.0\u00b0(0.09), 47.9\u00b0(0.12), 50.7\u00b0(0.14), 51.5\u00b0(0.1), 53.5\u00b0(0.05), 54.3\u00b0(0.07), 56.2\u00b0(0.07), 58.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125372", "output": "5.38 5.08 3.63\n45 77 90\nAr 0.350 0.157 0.686\nH 0.897 0.440 0.120\nH 0.024 0.548 0.905\nH -0.271 0.856 -0.711"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Hf2O7.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.08), 16.2\u00b0(0.06), 29.5\u00b0(1.0), 30.2\u00b0(0.56), 35.8\u00b0(0.06), 41.1\u00b0(0.12), 43.2\u00b0(0.27), 51.9\u00b0(0.13), 53.2\u00b0(0.39), 61.2\u00b0(0.08), 62.8\u00b0(0.09), 70.9\u00b0(0.09), 71.3\u00b0(0.09), 77.9\u00b0(0.05), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50923", "output": "4.18 11.37 4.18\n79 90 100\nBa 0.500 0.000 0.500\nBa 0.686 0.372 0.314\nBa 0.314 0.628 0.686\nHf 0.904 0.807 0.096\nHf 0.096 0.193 0.904\nO 0.000 0.000 0.000\nO 0.096 0.191 0.404\nO 0.404 0.809 0.096\nO 0.808 0.617 0.192\nO 0.192 0.383 0.808\nO 0.596 0.191 0.904\nO 0.904 0.809 0.596"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTiO.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.28), 28.4\u00b0(1.0), 38.3\u00b0(0.39), 40.6\u00b0(0.33), 48.3\u00b0(0.24), 51.6\u00b0(0.06), 58.7\u00b0(0.1), 60.0\u00b0(0.14), 64.9\u00b0(0.07), 66.5\u00b0(0.13), 67.6\u00b0(0.09), 72.3\u00b0(0.11), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117992", "output": "3.15 3.15 7.08\n90 90 90\nCa 0.000 0.000 0.290\nTi 0.000 0.000 0.752\nO 0.000 0.000 -0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMoF3.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.31), 31.6\u00b0(1.0), 38.9\u00b0(0.6), 45.3\u00b0(0.5), 51.0\u00b0(0.13), 56.2\u00b0(0.39), 65.9\u00b0(0.31), 70.5\u00b0(0.07), 74.9\u00b0(0.17), 79.3\u00b0(0.18), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136558", "output": "4.01 4.01 4.01\n90 90 90\nMg 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBi2C2O8.\nThe XRD pattern shows main peaks at: 8.0\u00b0(1.0), 19.8\u00b0(0.13), 22.9\u00b0(0.33), 24.3\u00b0(0.09), 28.2\u00b0(0.45), 29.3\u00b0(0.22), 32.6\u00b0(0.13), 33.2\u00b0(0.34), 33.7\u00b0(0.33), 34.2\u00b0(0.15), 39.4\u00b0(0.11), 40.3\u00b0(0.1), 41.5\u00b0(0.2), 47.2\u00b0(0.19), 49.8\u00b0(0.12), 52.7\u00b0(0.15), 53.8\u00b0(0.06), 54.8\u00b0(0.06), 60.2\u00b0(0.06), 62.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154012", "output": "11.35 11.35 4.58\n78 78 16\nCa 0.500 0.500 0.500\nBi 0.310 0.310 0.690\nBi 0.690 0.690 0.310\nC 0.092 0.092 0.908\nC 0.908 0.908 0.092\nO 0.254 0.254 0.246\nO 0.746 0.746 0.754\nO 0.064 0.064 0.181\nO 0.064 0.064 0.691\nO 0.936 0.936 0.309\nO 0.936 0.936 0.819\nO 0.152 0.152 0.848\nO 0.848 0.848 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ScAuF6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.42), 20.0\u00b0(0.55), 28.4\u00b0(1.0), 33.4\u00b0(0.39), 40.6\u00b0(0.42), 44.4\u00b0(0.2), 45.6\u00b0(0.26), 50.3\u00b0(0.36), 58.7\u00b0(0.25), 62.7\u00b0(0.07), 66.5\u00b0(0.19), 80.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105642", "output": "6.29 6.29 6.29\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSc 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nF 0.774 0.226 0.226\nF 0.226 0.226 0.774\nF 0.226 0.774 0.774\nF 0.226 0.774 0.226\nF 0.774 0.226 0.774\nF 0.774 0.774 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScFeO3.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.45), 32.4\u00b0(1.0), 35.1\u00b0(0.46), 39.3\u00b0(0.07), 44.7\u00b0(0.14), 50.9\u00b0(0.24), 55.9\u00b0(0.49), 65.3\u00b0(0.28), 66.1\u00b0(0.1), 67.8\u00b0(0.06), 79.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106891", "output": "3.29 3.29 11.55\n90 90 120\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nFe 0.333 0.667 0.750\nFe 0.667 0.333 0.250\nO 0.000 0.000 0.250\nO 0.000 0.000 0.750\nO 0.333 0.667 0.585\nO 0.333 0.667 0.915\nO 0.667 0.333 0.415\nO 0.667 0.333 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3MoCl6.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.44), 16.7\u00b0(0.66), 23.7\u00b0(0.73), 29.1\u00b0(0.29), 33.8\u00b0(1.0), 48.5\u00b0(0.67), 60.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108843", "output": "7.51 7.51 7.51\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nCl 0.771 0.229 0.229\nCl 0.229 0.229 0.771\nCl 0.229 0.771 0.771\nCl 0.229 0.771 0.229\nCl 0.771 0.229 0.771\nCl 0.771 0.771 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiVO4.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.48), 21.3\u00b0(0.12), 23.0\u00b0(0.28), 24.3\u00b0(0.16), 25.9\u00b0(0.13), 28.5\u00b0(0.15), 31.6\u00b0(1.0), 32.0\u00b0(0.34), 33.3\u00b0(0.44), 33.7\u00b0(0.2), 34.2\u00b0(0.38), 35.8\u00b0(0.45), 39.7\u00b0(0.11), 42.1\u00b0(0.16), 44.0\u00b0(0.11), 47.1\u00b0(0.19), 48.4\u00b0(0.2), 58.0\u00b0(0.11), 58.8\u00b0(0.15), 66.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57404", "output": "5.69 5.69 7.52\n89 89 85\nK 0.702 0.702 0.825\nK 0.784 0.216 0.500\nK 0.298 0.298 0.175\nK 0.216 0.784 0.500\nLi 0.823 0.177 0.000\nLi 0.177 0.823 -0.000\nV 0.714 0.714 0.245\nV 0.286 0.286 0.755\nO 0.205 0.569 0.829\nO 0.093 0.093 0.841\nO 0.569 0.205 0.829\nO 0.907 0.907 0.159\nO 0.279 0.279 0.524\nO 0.431 0.795 0.171\nO 0.795 0.431 0.171\nO 0.721 0.721 0.476"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CoSi.\nThe XRD pattern shows main peaks at: 44.3\u00b0(1.0), 64.4\u00b0(0.15), 81.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183973", "output": "4.09 4.09 4.09\n60 60 60\nV 0.000 0.000 0.000\nV 0.250 0.250 0.250\nCo 0.500 0.500 0.500\nSi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2NiPt.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.21), 24.2\u00b0(0.27), 33.6\u00b0(0.22), 34.5\u00b0(0.16), 41.9\u00b0(1.0), 47.1\u00b0(0.19), 49.5\u00b0(0.32), 53.6\u00b0(0.07), 55.3\u00b0(0.1), 55.8\u00b0(0.06), 59.6\u00b0(0.07), 61.2\u00b0(0.1), 70.7\u00b0(0.2), 72.6\u00b0(0.09), 76.0\u00b0(0.05), 83.9\u00b0(0.14), 87.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187272", "output": "3.86 3.68 3.68\n90 90 90\nNi 0.500 0.500 0.500\nPt 0.500 -0.000 -0.000\nV -0.000 -0.000 0.500\nV -0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAgO2.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.47), 34.0\u00b0(1.0), 42.8\u00b0(0.32), 54.4\u00b0(0.08), 55.8\u00b0(0.48), 62.2\u00b0(0.11), 63.4\u00b0(0.11), 70.6\u00b0(0.08), 71.6\u00b0(0.13), 72.8\u00b0(0.1), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36841", "output": "5.40 5.40 5.40\n77 67 112\nSr 0.500 0.750 0.750\nSr 0.500 0.250 0.250\nAg -0.000 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.500 0.250 0.750\nO -0.000 0.250 0.250\nO 0.500 0.750 0.250\nO 0.000 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe3.\nThe XRD pattern shows main peaks at: 2.4\u00b0(1.0), 4.9\u00b0(0.14), 12.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29070", "output": "3.39 3.39 36.13\n90 89 120\nTe 0.333 0.667 0.335\nTe 0.333 0.667 0.230\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.474\nW 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.137\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2MoOs.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.08), 39.7\u00b0(1.0), 57.4\u00b0(0.16), 72.0\u00b0(0.34), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110014", "output": "4.54 4.54 4.54\n60 60 60\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nMo 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAg2Pd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.26), 28.0\u00b0(0.15), 40.1\u00b0(1.0), 47.4\u00b0(0.11), 57.9\u00b0(0.16), 72.8\u00b0(0.34), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38166", "output": "4.50 4.50 4.50\n60 60 60\nLi 0.250 0.250 0.250\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CSe2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.52), 27.8\u00b0(1.0), 29.9\u00b0(0.41), 31.0\u00b0(0.26), 31.8\u00b0(0.22), 38.2\u00b0(0.12), 41.3\u00b0(0.05), 42.1\u00b0(0.15), 44.2\u00b0(0.17), 50.6\u00b0(0.07), 51.1\u00b0(0.27), 51.9\u00b0(0.06), 53.2\u00b0(0.11), 53.7\u00b0(0.1), 55.7\u00b0(0.1), 58.5\u00b0(0.1), 67.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123649", "output": "4.14 4.29 5.84\n90 82 121\nC -0.000 0.000 0.167\nSe 0.700 0.850 0.425\nSe 0.300 0.150 0.908"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BePd.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 29.9\u00b0(0.65), 33.4\u00b0(0.41), 36.6\u00b0(0.74), 42.7\u00b0(0.24), 45.4\u00b0(0.25), 55.3\u00b0(0.11), 57.5\u00b0(0.38), 62.0\u00b0(0.07), 64.1\u00b0(0.11), 70.0\u00b0(0.1), 70.3\u00b0(0.09), 72.0\u00b0(0.06), 74.2\u00b0(0.08), 77.9\u00b0(0.08), 89.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74983", "output": "5.98 5.98 3.01\n90 90 90\nK 0.500 0.000 0.000\nK 0.000 0.500 0.000\nBe 0.000 0.000 0.500\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.45), 28.2\u00b0(1.0), 32.6\u00b0(0.8), 33.0\u00b0(0.77), 40.5\u00b0(0.22), 44.0\u00b0(0.4), 46.7\u00b0(0.19), 47.1\u00b0(0.77), 51.4\u00b0(0.18), 53.2\u00b0(0.18), 54.8\u00b0(0.07), 56.1\u00b0(0.05), 58.4\u00b0(0.17), 69.1\u00b0(0.09), 72.5\u00b0(0.06), 76.4\u00b0(0.06), 78.0\u00b0(0.08), 78.7\u00b0(0.09), 82.5\u00b0(0.07), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152305", "output": "5.42 3.93 9.00\n81 90 90\nCa 0.750 0.750 0.125\nCa 0.250 0.250 0.375\nCa 0.250 0.250 0.875\nCa 0.750 0.750 0.625\nC 0.250 0.828 0.181\nC 0.750 0.172 0.319\nC 0.750 0.172 0.819\nC 0.250 0.828 0.681\nC 0.250 0.672 0.069\nC 0.750 0.328 0.431\nC 0.750 0.328 0.931\nC 0.250 0.672 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiB.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 32.3\u00b0(0.47), 46.3\u00b0(0.43), 54.9\u00b0(0.48), 57.5\u00b0(0.14), 67.5\u00b0(0.08), 74.5\u00b0(0.21), 76.8\u00b0(0.19), 85.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36109", "output": "3.92 3.92 3.92\n60 60 60\nBi 0.750 0.750 0.750\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNb.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.09), 35.8\u00b0(1.0), 51.5\u00b0(0.18), 64.3\u00b0(0.36), 75.8\u00b0(0.11), 86.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129405", "output": "3.55 3.55 3.55\n90 90 90\nTm 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn2O4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(1.0), 31.4\u00b0(0.46), 35.8\u00b0(0.53), 36.6\u00b0(0.66), 44.1\u00b0(0.67), 58.6\u00b0(0.56), 64.2\u00b0(0.22), 76.2\u00b0(0.21), 77.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52791", "output": "5.80 5.80 6.40\n116 116 89\nLi 0.875 0.125 0.750\nLi 0.000 -0.000 0.500\nLi 0.000 0.000 0.000\nLi 0.000 0.500 -0.000\nLi 0.125 0.875 0.250\nLi 0.500 -0.000 0.500\nMn 0.500 -0.000 -0.000\nMn 0.500 0.500 -0.000\nMn 0.000 0.500 0.500\nMn 0.500 0.500 0.500\nO 0.735 0.240 0.981\nO 0.265 0.760 0.019\nO 0.246 0.241 0.981\nO 0.759 0.754 0.519\nO 0.760 0.265 0.519\nO 0.241 0.246 0.481\nO 0.240 0.735 0.481\nO 0.754 0.759 0.019"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAs.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.54), 17.3\u00b0(0.59), 20.8\u00b0(0.63), 23.0\u00b0(1.0), 26.1\u00b0(0.46), 31.0\u00b0(0.63), 32.1\u00b0(0.87), 33.0\u00b0(0.38), 33.6\u00b0(0.47), 34.6\u00b0(0.78), 37.3\u00b0(0.54), 40.3\u00b0(0.66), 42.6\u00b0(0.15), 43.8\u00b0(0.74), 46.1\u00b0(0.2), 46.7\u00b0(0.21), 47.7\u00b0(0.17), 48.1\u00b0(0.48), 49.0\u00b0(0.15), 51.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143539", "output": "5.90 6.25 11.55\n63 90 90\nNa 0.391 0.779 0.330\nNa 0.891 0.221 0.170\nNa 0.609 0.221 0.670\nNa 0.109 0.779 0.830\nNa 0.663 0.767 0.033\nNa 0.163 0.233 0.467\nNa 0.337 0.233 0.967\nNa 0.837 0.767 0.533\nAs 0.894 0.684 0.291\nAs 0.394 0.316 0.209\nAs 0.106 0.316 0.709\nAs 0.606 0.684 0.791\nAs 0.162 0.692 0.116\nAs 0.662 0.308 0.384\nAs 0.838 0.308 0.884\nAs 0.338 0.692 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2SO2.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.25), 28.5\u00b0(1.0), 36.3\u00b0(0.32), 38.8\u00b0(0.07), 44.7\u00b0(0.35), 46.9\u00b0(0.27), 52.2\u00b0(0.21), 53.8\u00b0(0.19), 58.9\u00b0(0.08), 60.6\u00b0(0.09), 66.8\u00b0(0.09), 71.4\u00b0(0.07), 72.5\u00b0(0.14), 73.1\u00b0(0.06), 76.8\u00b0(0.07), 84.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86457", "output": "4.06 4.06 6.96\n90 90 120\nLa 0.667 0.333 0.780\nLa 0.333 0.667 0.220\nS 0.000 0.000 0.500\nO 0.667 0.333 0.129\nO 0.333 0.667 0.871"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAlCr4.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.33), 26.1\u00b0(0.3), 37.3\u00b0(0.48), 44.1\u00b0(1.0), 46.1\u00b0(0.26), 72.0\u00b0(0.31), 79.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189784", "output": "4.82 4.82 4.82\n60 60 60\nAl 0.000 0.000 -0.000\nCr 0.374 0.374 0.374\nCr 0.374 0.878 0.374\nCr 0.374 0.374 0.878\nCr 0.878 0.374 0.374\nTa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScS2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(1.0), 28.0\u00b0(0.25), 31.8\u00b0(0.98), 33.2\u00b0(0.28), 41.2\u00b0(0.89), 42.4\u00b0(0.47), 47.7\u00b0(0.07), 48.5\u00b0(0.23), 51.6\u00b0(0.56), 53.3\u00b0(0.13), 54.0\u00b0(0.15), 60.1\u00b0(0.09), 61.5\u00b0(0.08), 63.7\u00b0(0.09), 65.7\u00b0(0.1), 66.4\u00b0(0.22), 82.0\u00b0(0.07), 83.9\u00b0(0.1), 84.4\u00b0(0.12), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41881", "output": "6.03 6.03 3.75\n90 90 90\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nS 0.297 0.297 0.000\nS 0.703 0.703 0.000\nS 0.203 0.797 0.500\nS 0.797 0.203 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBeIn4.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.86), 33.6\u00b0(1.0), 35.1\u00b0(0.87), 40.8\u00b0(0.36), 44.6\u00b0(0.25), 53.8\u00b0(0.32), 59.0\u00b0(0.31), 62.0\u00b0(0.17), 69.7\u00b0(0.11), 70.6\u00b0(0.34), 74.2\u00b0(0.07), 76.9\u00b0(0.09), 84.0\u00b0(0.2), 88.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65190", "output": "6.26 6.26 6.26\n60 60 60\nK 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nIn 0.124 0.625 0.625\nIn 0.625 0.625 0.625\nIn 0.625 0.124 0.625\nIn 0.625 0.625 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaC2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(1.0), 34.3\u00b0(0.1), 35.7\u00b0(0.32), 38.8\u00b0(0.15), 42.5\u00b0(0.11), 43.7\u00b0(0.31), 46.4\u00b0(0.16), 50.1\u00b0(0.09), 56.7\u00b0(0.09), 63.0\u00b0(0.09), 65.1\u00b0(0.05), 80.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137044", "output": "5.03 3.65 2.62\n90 90 90\nNa 0.467 0.000 0.000\nC -0.033 0.000 0.750\nC -0.033 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeZnNi4.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.43), 35.8\u00b0(0.33), 41.5\u00b0(0.33), 42.8\u00b0(1.0), 46.2\u00b0(0.24), 47.8\u00b0(0.09), 59.8\u00b0(0.15), 61.1\u00b0(0.11), 63.9\u00b0(0.19), 69.1\u00b0(0.25), 75.8\u00b0(0.17), 83.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109199", "output": "5.02 5.02 3.93\n90 90 120\nCe 0.000 0.000 0.000\nZn 0.333 0.667 0.000\nNi 0.667 0.333 0.000\nNi 0.995 0.498 0.500\nNi 0.502 0.498 0.500\nNi 0.502 0.005 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3N2.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.41), 29.9\u00b0(1.0), 30.4\u00b0(0.16), 32.5\u00b0(0.32), 33.9\u00b0(0.3), 34.7\u00b0(0.14), 36.8\u00b0(0.21), 37.5\u00b0(0.42), 38.5\u00b0(0.32), 39.3\u00b0(0.12), 39.8\u00b0(0.9), 44.7\u00b0(0.5), 48.2\u00b0(0.41), 50.7\u00b0(0.21), 51.6\u00b0(0.1), 57.4\u00b0(0.12), 62.0\u00b0(0.16), 63.3\u00b0(0.13), 64.3\u00b0(0.17), 64.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86687", "output": "3.78 7.69 9.31\n100 90 104\nCa 0.127 0.254 0.279\nCa 0.790 0.581 0.379\nCa 0.828 0.656 0.035\nCa 0.210 0.419 0.621\nCa 0.172 0.344 0.965\nCa 0.873 0.746 0.721\nCa 0.470 0.939 0.340\nCa 0.500 0.000 0.000\nCa 0.530 0.061 0.660\nN 0.359 0.718 0.512\nN 0.031 0.061 0.812\nN 0.969 0.939 0.188\nN 0.318 0.635 0.869\nN 0.641 0.282 0.488\nN 0.682 0.365 0.131"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCBr2.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.11), 24.8\u00b0(0.17), 27.5\u00b0(1.0), 34.5\u00b0(0.58), 35.4\u00b0(0.68), 43.9\u00b0(0.12), 51.0\u00b0(0.44), 54.9\u00b0(0.09), 58.8\u00b0(0.22), 62.9\u00b0(0.22), 63.6\u00b0(0.2), 67.2\u00b0(0.09), 69.4\u00b0(0.06), 74.8\u00b0(0.08), 78.1\u00b0(0.07), 85.6\u00b0(0.15), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120012", "output": "3.59 3.59 7.56\n90 90 90\nY 0.500 0.500 0.744\nC 0.000 0.000 0.722\nBr 0.000 0.000 0.451\nBr 0.500 0.500 0.093"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBSe2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.23), 27.2\u00b0(0.09), 38.9\u00b0(1.0), 45.9\u00b0(0.11), 56.1\u00b0(0.16), 70.4\u00b0(0.34), 83.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51269", "output": "4.63 4.63 4.63\n60 60 60\nZn 0.250 0.250 0.250\nB 0.500 0.500 0.500\nSe 0.000 0.000 0.000\nSe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2HgIr.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 49.3\u00b0(0.18), 61.4\u00b0(0.34), 72.3\u00b0(0.12), 82.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157277", "output": "5.23 5.23 5.23\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nHg 0.250 0.250 0.250\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac2TlCd.\nThe XRD pattern shows main peaks at: 30.9\u00b0(1.0), 44.3\u00b0(0.19), 55.0\u00b0(0.41), 64.4\u00b0(0.12), 73.2\u00b0(0.17), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103584", "output": "5.78 5.78 5.78\n60 60 60\nAc 0.250 0.250 0.250\nAc 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiS.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 20.2\u00b0(0.09), 23.2\u00b0(0.24), 27.9\u00b0(0.07), 30.2\u00b0(0.25), 37.2\u00b0(0.27), 38.6\u00b0(0.14), 41.0\u00b0(0.05), 42.1\u00b0(0.37), 45.6\u00b0(0.13), 47.0\u00b0(0.15), 54.7\u00b0(0.17), 58.8\u00b0(0.07), 72.3\u00b0(0.06), 77.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136948", "output": "4.89 4.89 4.67\n90 90 51\nNa -0.221 0.100 0.000\nLi 0.486 -0.193 0.000\nS 0.087 0.409 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2P2O7.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.1), 20.0\u00b0(0.08), 28.9\u00b0(1.0), 30.2\u00b0(0.58), 34.3\u00b0(0.21), 34.7\u00b0(0.22), 41.6\u00b0(0.21), 43.5\u00b0(0.24), 49.1\u00b0(0.15), 53.1\u00b0(0.09), 55.0\u00b0(0.08), 56.7\u00b0(0.28), 58.3\u00b0(0.06), 60.1\u00b0(0.07), 60.7\u00b0(0.07), 61.9\u00b0(0.05), 65.3\u00b0(0.07), 70.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140408", "output": "4.56 5.43 5.43\n104 97 97\nMn 0.500 0.306 0.694\nMn 0.500 0.690 0.310\nP 0.909 0.215 0.219\nP 0.091 0.781 0.785\nO 0.000 0.998 0.002\nO 0.725 0.075 0.377\nO 0.275 0.623 0.925\nO 0.725 0.373 0.079\nO 0.275 0.921 0.627\nO 0.210 0.373 0.377\nO 0.790 0.623 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrNi2.\nThe XRD pattern shows main peaks at: 44.6\u00b0(1.0), 51.1\u00b0(0.15), 52.4\u00b0(0.29), 76.2\u00b0(0.17), 77.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42465", "output": "4.30 4.30 4.30\n146 130 60\nCr 0.000 0.000 0.000\nNi 0.666 0.666 0.000\nNi 0.334 0.334 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiRh3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.08), 32.9\u00b0(0.07), 40.6\u00b0(1.0), 47.3\u00b0(0.46), 69.1\u00b0(0.29), 83.3\u00b0(0.36), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20098", "output": "3.85 3.85 3.85\n90 90 90\nTi 0.000 0.000 0.000\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPPt.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.24), 33.7\u00b0(1.0), 44.3\u00b0(0.4), 45.1\u00b0(0.12), 52.4\u00b0(0.07), 56.8\u00b0(0.24), 65.1\u00b0(0.26), 74.8\u00b0(0.22), 76.0\u00b0(0.11), 81.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16186", "output": "4.09 4.09 4.02\n90 90 120\nYb 0.000 0.000 0.000\nP 0.667 0.333 0.500\nPt 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H.\nThe XRD pattern shows main peaks at: 34.9\u00b0(0.32), 35.4\u00b0(0.28), 38.3\u00b0(1.0), 50.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112943", "output": "5.07 5.14 6.19\n90 90 90\nH 0.500 0.427 0.750\nH 1.000 0.927 0.750\nH 0.500 0.573 0.250\nH 0.000 0.073 0.250\nH 0.500 0.573 0.750\nH 0.000 0.073 0.750\nH 0.500 0.427 0.250\nH 1.000 0.927 0.250\nH 0.926 0.499 0.000\nH 0.574 0.999 0.500\nH 0.074 0.501 0.500\nH 0.426 0.001 -0.000\nH 0.074 0.501 -0.000\nH 0.426 0.001 0.500\nH 0.926 0.499 0.500\nH 0.574 0.999 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2MgNi2.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.19), 24.2\u00b0(0.14), 27.1\u00b0(0.18), 34.3\u00b0(0.22), 36.5\u00b0(1.0), 38.8\u00b0(0.22), 49.0\u00b0(0.11), 51.3\u00b0(0.12), 52.9\u00b0(0.1), 57.4\u00b0(0.15), 58.8\u00b0(0.08), 64.2\u00b0(0.1), 74.0\u00b0(0.09), 75.0\u00b0(0.07), 80.5\u00b0(0.05), 83.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106298", "output": "7.34 7.34 3.72\n90 90 90\nTb 0.671 0.171 0.500\nTb 0.329 0.829 0.500\nTb 0.171 0.329 0.500\nTb 0.829 0.671 0.500\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nNi 0.123 0.623 0.000\nNi 0.877 0.377 0.000\nNi 0.623 0.877 0.000\nNi 0.377 0.123 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSbS2Br.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.19), 25.1\u00b0(0.56), 27.3\u00b0(0.26), 29.9\u00b0(0.18), 30.3\u00b0(0.13), 32.7\u00b0(1.0), 33.1\u00b0(0.47), 34.0\u00b0(0.41), 34.5\u00b0(0.21), 35.7\u00b0(0.14), 40.2\u00b0(0.32), 40.8\u00b0(0.17), 44.2\u00b0(0.13), 48.1\u00b0(0.28), 49.3\u00b0(0.33), 50.1\u00b0(0.26), 52.5\u00b0(0.27), 56.8\u00b0(0.11), 61.4\u00b0(0.15), 63.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29388", "output": "3.64 6.52 8.86\n92 90 106\nMn 0.000 0.000 0.000\nMn -0.000 -0.000 0.500\nSb 0.707 0.415 0.790\nSb 0.293 0.585 0.210\nS 0.621 0.242 0.045\nS 0.058 0.115 0.750\nS 0.379 0.758 0.955\nS 0.942 0.885 0.250\nBr 0.372 0.744 0.551\nBr 0.628 0.256 0.449"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O3F9.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.51), 24.5\u00b0(1.0), 34.2\u00b0(0.16), 41.1\u00b0(0.14), 49.4\u00b0(0.1), 50.2\u00b0(0.17), 55.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46965", "output": "5.13 5.25 8.83\n71 106 118\nV 0.241 0.739 0.753\nV 0.500 0.460 0.504\nV 0.734 0.263 0.253\nV -0.004 0.029 -0.007\nO 0.041 0.375 0.875\nO 0.469 0.134 0.624\nO 0.579 0.416 0.326\nF 0.073 0.330 0.432\nF 0.056 0.923 0.818\nF 0.567 0.825 0.935\nF 0.446 0.589 0.676\nF 0.430 0.167 0.067\nF 0.525 0.867 0.374\nF 0.976 0.625 0.118\nF 0.937 0.077 0.186\nF 0.931 0.681 0.566"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeY4S7.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.85), 24.3\u00b0(1.0), 26.1\u00b0(0.26), 27.5\u00b0(0.27), 30.6\u00b0(0.16), 31.3\u00b0(0.59), 33.0\u00b0(0.6), 34.0\u00b0(0.42), 36.4\u00b0(0.21), 38.0\u00b0(0.13), 38.8\u00b0(0.38), 39.9\u00b0(0.23), 41.8\u00b0(0.29), 43.1\u00b0(0.28), 45.6\u00b0(0.31), 46.1\u00b0(0.23), 47.1\u00b0(0.23), 47.5\u00b0(0.31), 53.8\u00b0(0.18), 69.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146697", "output": "6.76 6.76 11.68\n75 75 32\nCe 0.887 0.887 0.420\nY 0.700 0.700 0.185\nY 0.301 0.301 0.812\nY 0.113 0.113 0.582\nY 0.001 0.001 0.997\nS 0.045 0.045 0.209\nS 0.958 0.958 0.785\nS 0.738 0.738 0.653\nS 0.252 0.252 0.350\nS 0.343 0.343 0.050\nS 0.660 0.660 0.949\nS 0.502 0.502 0.507"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V5SiB2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.05), 33.2\u00b0(0.15), 35.2\u00b0(0.09), 35.7\u00b0(0.76), 40.0\u00b0(0.46), 43.1\u00b0(1.0), 44.3\u00b0(0.24), 46.0\u00b0(0.83), 49.8\u00b0(0.61), 50.8\u00b0(0.06), 55.4\u00b0(0.12), 67.3\u00b0(0.14), 69.7\u00b0(0.1), 71.2\u00b0(0.21), 72.2\u00b0(0.17), 73.1\u00b0(0.08), 74.4\u00b0(0.11), 78.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62679", "output": "6.77 6.77 6.77\n129 129 74\nV 0.000 0.000 0.000\nV 0.500 0.500 0.000\nV 0.034 0.534 0.840\nV 0.693 0.193 0.160\nV 0.193 0.034 0.500\nV 0.534 0.693 0.500\nV 0.466 0.307 0.500\nV 0.807 0.966 0.500\nV 0.307 0.807 0.840\nV 0.966 0.466 0.160\nSi 0.750 0.750 0.000\nSi 0.250 0.250 0.000\nB 0.386 0.886 0.272\nB 0.614 0.114 0.728\nB 0.114 0.386 0.500\nB 0.886 0.614 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 32.7\u00b0(0.47), 34.5\u00b0(0.41), 35.5\u00b0(0.49), 45.0\u00b0(0.13), 45.8\u00b0(0.13), 46.6\u00b0(0.11), 47.1\u00b0(0.12), 48.6\u00b0(0.17), 49.0\u00b0(0.11), 51.1\u00b0(0.12), 51.5\u00b0(0.1), 53.4\u00b0(0.1), 54.0\u00b0(0.09), 65.5\u00b0(0.08), 68.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139253", "output": "4.31 2.84 4.33\n104 144 75\nAl 0.009 0.014 0.962\nH 0.656 0.878 0.318\nH 0.362 0.151 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGa2Au2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.4), 29.7\u00b0(0.64), 31.5\u00b0(1.0), 33.7\u00b0(0.6), 42.5\u00b0(0.75), 43.6\u00b0(0.49), 44.9\u00b0(0.64), 48.5\u00b0(0.1), 53.8\u00b0(0.43), 61.7\u00b0(0.26), 63.5\u00b0(0.42), 65.0\u00b0(0.1), 70.0\u00b0(0.12), 70.9\u00b0(0.1), 72.2\u00b0(0.13), 73.1\u00b0(0.09), 78.6\u00b0(0.17), 79.5\u00b0(0.12), 80.8\u00b0(0.2), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156025", "output": "6.48 6.48 6.48\n141 141 55\nCe 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nAu 0.382 0.382 -0.000\nAu 0.618 0.618 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MnMoO6.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 39.9\u00b0(0.06), 46.5\u00b0(0.25), 57.8\u00b0(0.32), 67.7\u00b0(0.16), 76.8\u00b0(0.06), 77.3\u00b0(0.12), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168110", "output": "5.52 5.52 5.54\n119 119 90\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nMn -0.000 -0.000 -0.000\nMo 0.500 0.500 -0.000\nO 0.249 0.249 0.499\nO 0.751 0.751 0.501\nO 0.226 0.273 0.000\nO 0.774 0.727 -0.000\nO 0.727 0.226 0.000\nO 0.273 0.774 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgCl2.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.21), 21.6\u00b0(0.28), 25.1\u00b0(0.53), 25.5\u00b0(0.4), 30.7\u00b0(1.0), 33.6\u00b0(0.69), 40.3\u00b0(0.42), 44.0\u00b0(0.36), 44.7\u00b0(0.25), 51.5\u00b0(0.24), 56.5\u00b0(0.3), 57.3\u00b0(0.1), 61.9\u00b0(0.12), 64.0\u00b0(0.11), 64.5\u00b0(0.15), 70.1\u00b0(0.08), 70.7\u00b0(0.08), 72.7\u00b0(0.15), 75.0\u00b0(0.08), 78.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136381", "output": "4.11 4.11 6.99\n90 90 90\nRb 0.500 0.500 0.567\nMg 0.000 0.000 0.030\nCl 0.000 0.000 0.375\nCl 0.500 0.500 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4W3Se2.\nThe XRD pattern shows main peaks at: 8.2\u00b0(0.11), 12.3\u00b0(0.85), 29.6\u00b0(0.45), 32.2\u00b0(0.18), 34.0\u00b0(0.12), 36.3\u00b0(1.0), 52.5\u00b0(0.33), 54.2\u00b0(0.12), 65.5\u00b0(0.17), 88.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28576", "output": "3.48 3.48 21.59\n90 90 119\nTe 0.667 0.333 -0.056\nTe 0.667 0.333 0.579\nTe 0.667 0.333 0.115\nTe 0.667 0.333 0.750\nW 0.333 0.667 0.030\nW 0.333 0.667 0.664\nW 0.667 0.333 0.347\nSe 0.333 0.666 0.422\nSe 0.333 0.666 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMg2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.26), 18.1\u00b0(0.13), 19.3\u00b0(0.19), 24.9\u00b0(0.16), 29.6\u00b0(0.8), 32.4\u00b0(1.0), 34.3\u00b0(0.17), 34.9\u00b0(0.91), 35.6\u00b0(0.44), 44.4\u00b0(0.07), 49.7\u00b0(0.13), 52.5\u00b0(0.15), 54.3\u00b0(0.46), 56.0\u00b0(0.23), 59.0\u00b0(0.25), 61.4\u00b0(0.21), 67.3\u00b0(0.11), 71.2\u00b0(0.2), 86.5\u00b0(0.12), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10783", "output": "6.04 6.04 9.79\n90 90 120\nY 0.333 0.667 0.065\nY 0.667 0.333 0.565\nY 0.667 0.333 0.935\nY 0.333 0.667 0.435\nMg 0.000 0.000 0.000\nMg 0.000 0.000 0.500\nMg 0.342 0.171 0.250\nMg 0.171 0.342 0.750\nMg 0.171 0.829 0.750\nMg 0.829 0.171 0.250\nMg 0.829 0.658 0.250\nMg 0.658 0.829 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuTl2Pd.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.09), 31.7\u00b0(1.0), 32.9\u00b0(0.53), 33.3\u00b0(0.15), 34.5\u00b0(0.61), 34.9\u00b0(0.49), 38.0\u00b0(0.42), 39.1\u00b0(0.24), 39.6\u00b0(0.35), 41.8\u00b0(0.16), 46.2\u00b0(0.3), 52.9\u00b0(0.11), 56.7\u00b0(0.17), 59.2\u00b0(0.21), 61.2\u00b0(0.22), 62.0\u00b0(0.17), 63.7\u00b0(0.22), 72.8\u00b0(0.15), 76.4\u00b0(0.09), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86432", "output": "3.93 6.00 8.65\n90 90 109\nEu 0.441 0.881 0.250\nEu 0.559 0.119 0.750\nTl 0.863 0.726 0.547\nTl 0.137 0.274 0.047\nTl 0.137 0.274 0.453\nTl 0.863 0.726 0.953\nPd 0.742 0.483 0.250\nPd 0.258 0.517 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdB11.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.47), 21.4\u00b0(1.0), 23.0\u00b0(0.56), 24.0\u00b0(0.9), 31.1\u00b0(0.51), 31.7\u00b0(0.17), 35.3\u00b0(0.26), 35.7\u00b0(0.44), 36.5\u00b0(0.39), 39.4\u00b0(0.25), 40.5\u00b0(0.28), 40.9\u00b0(0.35), 42.8\u00b0(0.22), 43.7\u00b0(0.23), 46.5\u00b0(0.18), 47.3\u00b0(0.12), 49.2\u00b0(0.15), 50.2\u00b0(0.16), 51.7\u00b0(0.16), 53.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131483", "output": "5.04 7.91 5.04\n47 58 47\nNd 0.030 0.613 0.030\nB -0.003 0.051 0.639\nB 0.639 0.051 -0.003\nB 0.348 0.006 0.001\nB 0.918 0.267 0.918\nB 0.001 0.006 0.348\nB 0.324 0.685 0.324\nB 0.226 0.163 0.593\nB 0.593 0.163 0.226\nB 0.429 0.825 0.829\nB 0.668 0.347 0.668\nB 0.829 0.825 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.23), 31.7\u00b0(0.23), 33.0\u00b0(1.0), 43.4\u00b0(0.16), 51.1\u00b0(0.19), 57.3\u00b0(0.18), 61.4\u00b0(0.22), 62.2\u00b0(0.16), 80.3\u00b0(0.07), 84.6\u00b0(0.13), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14626", "output": "3.58 3.58 5.64\n90 90 119\nTb 0.333 0.667 0.750\nTb 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2BaS.\nThe XRD pattern shows main peaks at: 7.4\u00b0(0.87), 14.8\u00b0(0.13), 21.7\u00b0(0.17), 22.3\u00b0(0.63), 22.9\u00b0(1.0), 26.4\u00b0(0.75), 30.9\u00b0(0.85), 31.3\u00b0(0.32), 31.8\u00b0(0.11), 37.2\u00b0(0.76), 38.4\u00b0(0.63), 44.2\u00b0(0.31), 50.1\u00b0(0.27), 50.4\u00b0(0.27), 52.2\u00b0(0.23), 55.2\u00b0(0.12), 59.1\u00b0(0.37), 69.0\u00b0(0.11), 73.0\u00b0(0.13), 77.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138022", "output": "4.10 4.10 11.97\n90 90 90\nRb 0.000 0.000 0.985\nRb 0.500 0.500 0.343\nBa 0.500 0.500 0.641\nS 0.000 0.000 0.531"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg2N2.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 41.8\u00b0(0.63), 44.7\u00b0(0.16), 51.6\u00b0(0.47), 54.2\u00b0(0.09), 62.4\u00b0(0.13), 68.5\u00b0(0.13), 70.6\u00b0(0.21), 85.2\u00b0(0.11), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2466", "output": "3.54 3.54 6.08\n90 90 120\nCa 0.000 0.000 0.500\nMg 0.333 0.667 0.859\nMg 0.667 0.333 0.141\nN 0.333 0.667 0.234\nN 0.667 0.333 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAgSn.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.31), 26.5\u00b0(0.13), 37.9\u00b0(1.0), 44.7\u00b0(0.16), 54.6\u00b0(0.18), 60.0\u00b0(0.07), 68.4\u00b0(0.36), 73.2\u00b0(0.05), 80.9\u00b0(0.12), 85.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160805", "output": "4.75 4.75 4.75\n60 60 60\nCd 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiLuCl6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(1.0), 17.7\u00b0(0.9), 25.1\u00b0(0.4), 29.6\u00b0(0.65), 35.8\u00b0(0.65), 39.2\u00b0(0.12), 40.2\u00b0(0.06), 51.6\u00b0(0.46), 64.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105656", "output": "7.09 7.09 7.09\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nCl 0.746 0.254 0.254\nCl 0.254 0.254 0.746\nCl 0.254 0.746 0.746\nCl 0.254 0.746 0.254\nCl 0.746 0.254 0.746\nCl 0.746 0.746 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLaTlCuO5.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.08), 25.6\u00b0(0.31), 30.1\u00b0(0.12), 31.0\u00b0(1.0), 33.5\u00b0(0.61), 35.0\u00b0(0.07), 40.5\u00b0(0.13), 45.6\u00b0(0.22), 47.4\u00b0(0.07), 48.1\u00b0(0.26), 53.5\u00b0(0.17), 55.2\u00b0(0.09), 57.2\u00b0(0.13), 57.8\u00b0(0.08), 58.3\u00b0(0.35), 64.6\u00b0(0.12), 70.3\u00b0(0.09), 77.9\u00b0(0.1), 78.8\u00b0(0.07), 80.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110166", "output": "3.79 3.79 8.90\n90 90 90\nSr 0.500 0.500 0.784\nLa 0.500 0.500 0.197\nTl 0.000 0.000 0.498\nCu 0.000 0.000 0.988\nO 0.000 0.000 0.734\nO 0.000 0.000 0.260\nO 0.000 0.500 0.009\nO 0.500 0.000 0.009\nO 0.500 0.500 0.481"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoEr.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.24), 32.4\u00b0(0.25), 33.4\u00b0(1.0), 44.1\u00b0(0.16), 51.5\u00b0(0.21), 58.4\u00b0(0.22), 62.2\u00b0(0.23), 62.8\u00b0(0.17), 81.6\u00b0(0.08), 85.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104735", "output": "3.55 3.55 5.53\n90 90 120\nHo 0.000 0.000 0.000\nEr 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: URhS3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.19), 22.0\u00b0(0.81), 27.2\u00b0(0.35), 28.8\u00b0(1.0), 29.5\u00b0(0.2), 33.9\u00b0(0.28), 36.3\u00b0(0.23), 37.6\u00b0(0.34), 38.8\u00b0(0.2), 40.9\u00b0(0.44), 42.4\u00b0(0.16), 43.1\u00b0(0.24), 44.9\u00b0(0.11), 46.3\u00b0(0.14), 52.0\u00b0(0.17), 53.1\u00b0(0.11), 56.2\u00b0(0.22), 56.9\u00b0(0.15), 60.9\u00b0(0.17), 64.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23546", "output": "6.05 7.11 8.39\n90 90 90\nU 0.935 0.372 0.250\nU 0.435 0.128 0.750\nU 0.565 0.872 0.250\nU 0.065 0.628 0.750\nRh 0.000 0.000 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.500 0.000\nS 0.658 0.174 0.443\nS 0.158 0.326 0.557\nS 0.828 0.939 0.750\nS 0.328 0.561 0.250\nS 0.672 0.439 0.750\nS 0.158 0.326 0.943\nS 0.342 0.826 0.557\nS 0.658 0.174 0.057\nS 0.842 0.674 0.057\nS 0.342 0.826 0.943\nS 0.172 0.061 0.250\nS 0.842 0.674 0.443"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlZn2Sn2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.43), 29.5\u00b0(1.0), 31.1\u00b0(0.95), 38.9\u00b0(0.71), 40.7\u00b0(0.12), 42.3\u00b0(0.5), 49.5\u00b0(0.5), 53.6\u00b0(0.14), 56.2\u00b0(0.24), 58.8\u00b0(0.38), 61.7\u00b0(0.08), 63.5\u00b0(0.09), 64.7\u00b0(0.12), 65.6\u00b0(0.22), 72.8\u00b0(0.11), 75.3\u00b0(0.19), 78.1\u00b0(0.13), 81.4\u00b0(0.08), 83.5\u00b0(0.08), 85.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155744", "output": "6.85 6.85 6.85\n140 140 57\nTl 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nSn 0.380 0.380 0.000\nSn 0.620 0.620 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaSiO4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.07), 22.3\u00b0(0.07), 23.2\u00b0(0.21), 31.2\u00b0(1.0), 31.6\u00b0(0.41), 33.7\u00b0(0.5), 37.3\u00b0(0.07), 39.7\u00b0(0.1), 40.7\u00b0(0.09), 45.4\u00b0(0.22), 47.4\u00b0(0.18), 51.3\u00b0(0.22), 56.1\u00b0(0.09), 57.3\u00b0(0.07), 57.9\u00b0(0.23), 58.4\u00b0(0.16), 59.2\u00b0(0.07), 62.7\u00b0(0.14), 66.1\u00b0(0.1), 88.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121975", "output": "7.13 5.33 5.38\n63 90 90\nNa 0.750 0.684 0.690\nNa 0.250 0.316 0.310\nCa 0.500 0.000 0.000\nCa 0.000 0.000 0.000\nSi 0.250 0.624 0.659\nSi 0.750 0.376 0.341\nO 0.250 0.288 0.756\nO 0.750 0.712 0.244\nO 0.750 0.196 0.678\nO 0.250 0.804 0.322\nO 0.440 0.709 0.784\nO 0.940 0.291 0.216\nO 0.560 0.291 0.216\nO 0.060 0.709 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2AgPb.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 47.6\u00b0(0.19), 59.3\u00b0(0.37), 69.6\u00b0(0.12), 79.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79352", "output": "5.40 5.40 5.40\n59 59 59\nCe 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nAg 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTaBe.\nThe XRD pattern shows main peaks at: 11.5\u00b0(1.0), 23.2\u00b0(0.27), 35.1\u00b0(0.12), 36.8\u00b0(0.22), 38.7\u00b0(0.51), 44.0\u00b0(0.29), 51.8\u00b0(0.17), 61.5\u00b0(0.12), 66.3\u00b0(0.06), 67.5\u00b0(0.06), 71.3\u00b0(0.07), 72.8\u00b0(0.07), 77.3\u00b0(0.07), 79.5\u00b0(0.06), 83.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68423", "output": "2.82 2.82 7.67\n90 90 119\nNa 0.667 0.333 0.317\nTa 0.333 0.667 0.706\nBe 0.000 0.000 0.978"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCeN2.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.33), 24.8\u00b0(0.35), 31.1\u00b0(1.0), 35.4\u00b0(0.64), 37.4\u00b0(0.25), 40.2\u00b0(0.2), 45.4\u00b0(0.13), 50.9\u00b0(0.22), 52.5\u00b0(0.37), 54.6\u00b0(0.09), 57.4\u00b0(0.07), 60.9\u00b0(0.29), 63.6\u00b0(0.12), 64.9\u00b0(0.19), 70.6\u00b0(0.08), 74.8\u00b0(0.06), 83.2\u00b0(0.06), 85.7\u00b0(0.17), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111101", "output": "3.59 3.59 4.80\n90 90 90\nCa 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nN 0.000 0.000 0.500\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSn7.\nThe XRD pattern shows main peaks at: 22.8\u00b0(1.0), 37.6\u00b0(0.86), 44.4\u00b0(0.53), 54.2\u00b0(0.14), 59.6\u00b0(0.23), 67.9\u00b0(0.31), 72.6\u00b0(0.16), 80.3\u00b0(0.1), 84.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122614", "output": "6.76 6.76 6.76\n90 90 90\nTb 0.000 0.000 0.500\nSn 0.258 0.258 0.758\nSn 0.000 0.500 0.000\nSn 0.258 0.742 0.242\nSn 0.500 0.000 0.000\nSn 0.742 0.258 0.242\nSn 0.500 0.500 0.500\nSn 0.742 0.742 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge.\nThe XRD pattern shows main peaks at: 33.2\u00b0(0.64), 35.8\u00b0(1.0), 49.6\u00b0(0.89), 64.0\u00b0(0.17), 64.4\u00b0(0.09), 69.7\u00b0(0.07), 74.0\u00b0(0.24), 74.4\u00b0(0.11), 75.2\u00b0(0.06), 75.8\u00b0(0.11), 80.9\u00b0(0.22), 84.7\u00b0(0.08), 85.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99584", "output": "2.91 2.91 2.70\n90 90 120\nGe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNbCl2.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.11), 23.8\u00b0(0.58), 26.4\u00b0(0.98), 33.5\u00b0(1.0), 36.1\u00b0(0.14), 41.5\u00b0(0.51), 43.5\u00b0(0.27), 48.0\u00b0(0.31), 50.0\u00b0(0.23), 54.3\u00b0(0.23), 54.8\u00b0(0.1), 55.6\u00b0(0.24), 60.0\u00b0(0.14), 60.4\u00b0(0.11), 61.5\u00b0(0.12), 66.8\u00b0(0.15), 70.3\u00b0(0.11), 72.4\u00b0(0.11), 80.1\u00b0(0.14), 85.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178764", "output": "3.79 3.79 7.47\n90 90 90\nRb 0.500 0.500 0.589\nNb 0.000 0.000 0.012\nCl -0.000 -0.000 0.362\nCl 0.500 0.500 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2C3N6.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 22.1\u00b0(0.18), 24.2\u00b0(0.69), 24.6\u00b0(0.64), 28.4\u00b0(0.43), 29.3\u00b0(0.86), 31.6\u00b0(0.29), 33.5\u00b0(0.4), 35.6\u00b0(0.64), 37.3\u00b0(0.13), 39.1\u00b0(0.12), 40.3\u00b0(0.14), 41.4\u00b0(0.26), 41.8\u00b0(0.38), 47.8\u00b0(0.51), 50.4\u00b0(0.29), 51.6\u00b0(0.21), 54.4\u00b0(0.13), 55.1\u00b0(0.16), 56.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141140", "output": "7.53 3.81 5.26\n90 83 75\nSb 0.268 0.866 0.939\nSb 0.732 0.134 0.061\nC 0.656 0.672 0.589\nC 0.344 0.328 0.411\nC -0.000 -0.000 0.500\nN 0.319 0.341 0.643\nN 0.681 0.659 0.357\nN 0.377 0.311 0.172\nN 0.623 0.689 0.828\nN 0.015 0.993 0.264\nN 0.985 0.007 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3Pt.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.43), 35.3\u00b0(0.36), 43.6\u00b0(1.0), 50.7\u00b0(0.48), 57.2\u00b0(0.19), 74.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87843", "output": "5.09 5.09 5.09\n90 119 119\nFe 0.500 0.250 0.250\nFe 0.000 0.250 0.750\nFe -0.000 0.750 0.750\nFe 0.000 0.250 0.250\nFe 0.500 0.750 0.750\nFe -0.000 0.750 0.250\nPt 0.500 0.250 0.750\nPt 0.500 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAgGe.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.11), 33.1\u00b0(1.0), 36.3\u00b0(0.92), 38.7\u00b0(0.48), 43.5\u00b0(0.27), 44.1\u00b0(0.22), 44.6\u00b0(0.12), 53.6\u00b0(0.14), 58.4\u00b0(0.24), 59.6\u00b0(0.27), 63.7\u00b0(0.14), 70.3\u00b0(0.22), 71.5\u00b0(0.12), 73.3\u00b0(0.11), 75.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86880", "output": "7.11 7.11 4.16\n90 90 120\nEr 0.585 0.000 0.000\nEr 0.415 0.415 0.000\nEr -0.000 0.585 0.000\nAg 0.747 0.747 0.500\nAg 0.253 0.000 0.500\nAg -0.000 0.253 0.500\nGe 0.000 0.000 0.000\nGe 0.667 0.333 0.500\nGe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ErMoO6.\nThe XRD pattern shows main peaks at: 30.1\u00b0(1.0), 43.1\u00b0(0.29), 53.5\u00b0(0.37), 62.6\u00b0(0.18), 71.0\u00b0(0.18), 79.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108010", "output": "5.94 5.94 5.94\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nEr 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nO 0.764 0.236 0.236\nO 0.236 0.764 0.764\nO 0.236 0.764 0.236\nO 0.764 0.236 0.764\nO 0.236 0.236 0.764\nO 0.764 0.764 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAl3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 29.4\u00b0(0.83), 36.2\u00b0(0.99), 42.0\u00b0(0.54), 47.2\u00b0(0.49), 52.1\u00b0(0.35), 60.9\u00b0(0.36), 65.0\u00b0(0.24), 69.0\u00b0(0.17), 72.9\u00b0(0.43), 76.7\u00b0(0.12), 80.5\u00b0(0.11), 84.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19644", "output": "4.30 4.30 4.30\n90 90 90\nYb 0.000 0.000 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiPt2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.27), 33.1\u00b0(0.25), 41.5\u00b0(1.0), 47.5\u00b0(0.36), 49.8\u00b0(0.14), 54.0\u00b0(0.13), 61.0\u00b0(0.08), 69.4\u00b0(0.12), 71.2\u00b0(0.22), 74.7\u00b0(0.05), 84.2\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111079", "output": "2.71 2.71 7.33\n90 90 90\nCo 0.000 0.000 0.000\nNi 0.000 0.000 0.500\nPt 0.500 0.500 0.752\nPt 0.500 0.500 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2Sb2O5.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.15), 23.3\u00b0(0.31), 27.6\u00b0(0.1), 29.3\u00b0(1.0), 31.3\u00b0(0.26), 32.4\u00b0(0.39), 33.3\u00b0(0.15), 34.5\u00b0(0.61), 34.9\u00b0(0.91), 40.7\u00b0(0.14), 41.2\u00b0(0.31), 43.8\u00b0(0.19), 52.6\u00b0(0.15), 53.2\u00b0(0.38), 55.1\u00b0(0.23), 55.9\u00b0(0.11), 57.0\u00b0(0.18), 61.1\u00b0(0.32), 62.3\u00b0(0.13), 65.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116909", "output": "3.23 8.76 8.49\n90 90 90\nZn 0.500 0.507 0.313\nZn 0.500 0.493 0.687\nZn 0.500 0.007 0.187\nZn 0.500 0.993 0.813\nSb 0.000 0.713 0.030\nSb 0.000 0.287 0.970\nSb 0.000 0.787 0.530\nSb 0.000 0.213 0.470\nO 0.500 0.774 0.173\nO 0.000 0.026 0.331\nO 0.500 0.274 0.327\nO 0.500 0.726 0.673\nO 0.000 0.000 0.000\nO 0.000 0.474 0.831\nO 0.000 0.974 0.669\nO 0.000 0.500 0.500\nO 0.000 0.526 0.169\nO 0.500 0.226 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmPPd.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.29), 25.9\u00b0(0.13), 26.4\u00b0(0.09), 28.5\u00b0(0.1), 34.6\u00b0(0.5), 34.9\u00b0(1.0), 36.5\u00b0(0.82), 37.2\u00b0(0.42), 41.1\u00b0(0.2), 41.8\u00b0(0.33), 43.9\u00b0(0.26), 45.8\u00b0(0.33), 58.8\u00b0(0.19), 60.5\u00b0(0.19), 61.4\u00b0(0.09), 63.2\u00b0(0.1), 63.8\u00b0(0.1), 67.7\u00b0(0.23), 74.1\u00b0(0.18), 77.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166315", "output": "3.96 6.87 7.74\n90 90 90\nTm 0.750 0.965 0.312\nTm 0.250 0.035 0.688\nTm 0.250 0.535 0.812\nTm 0.750 0.465 0.188\nP 0.750 0.756 0.624\nP 0.250 0.244 0.376\nP 0.250 0.744 0.124\nP 0.750 0.256 0.876\nPd 0.750 0.853 0.939\nPd 0.250 0.147 0.061\nPd 0.250 0.647 0.439\nPd 0.750 0.353 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiW.\nThe XRD pattern shows main peaks at: 14.7\u00b0(1.0), 29.6\u00b0(0.22), 37.3\u00b0(0.34), 40.3\u00b0(0.76), 45.1\u00b0(0.11), 48.3\u00b0(0.4), 59.9\u00b0(0.18), 67.3\u00b0(0.1), 69.3\u00b0(0.11), 74.2\u00b0(0.13), 75.2\u00b0(0.1), 81.4\u00b0(0.1), 84.7\u00b0(0.11), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70683", "output": "2.78 2.78 6.03\n90 90 120\nBe 0.000 0.000 0.990\nSi 0.333 0.667 0.685\nW 0.667 0.333 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTh.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.23), 30.0\u00b0(0.27), 32.6\u00b0(1.0), 42.1\u00b0(0.18), 51.1\u00b0(0.19), 55.0\u00b0(0.21), 60.4\u00b0(0.23), 61.9\u00b0(0.15), 78.3\u00b0(0.08), 84.4\u00b0(0.13), 84.8\u00b0(0.08), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39079", "output": "3.57 3.57 5.95\n90 90 120\nSm 0.333 0.667 0.500\nTh 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VIr3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.15), 33.0\u00b0(0.13), 40.7\u00b0(1.0), 47.3\u00b0(0.51), 53.3\u00b0(0.08), 58.9\u00b0(0.06), 69.1\u00b0(0.3), 83.4\u00b0(0.39), 88.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20070", "output": "3.84 3.84 3.84\n90 90 90\nV 0.000 0.000 0.000\nIr 0.500 0.500 0.000\nIr 0.500 0.000 0.500\nIr 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNiO2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(1.0), 33.3\u00b0(0.11), 34.2\u00b0(0.24), 35.5\u00b0(0.13), 37.5\u00b0(0.54), 39.6\u00b0(0.77), 42.4\u00b0(0.15), 44.2\u00b0(0.24), 48.5\u00b0(0.13), 50.2\u00b0(0.34), 60.9\u00b0(0.27), 65.2\u00b0(0.11), 71.7\u00b0(0.11), 75.7\u00b0(0.05), 77.7\u00b0(0.12), 80.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121674", "output": "3.05 5.07 10.48\n89 89 85\nNa 0.478 0.159 0.250\nNa 0.978 0.659 0.250\nNa 0.022 0.341 0.750\nNa 0.522 0.841 0.750\nNi 0.500 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.000 0.000 0.500\nNi -0.000 -0.000 0.000\nO 0.965 0.322 0.403\nO 0.465 0.822 0.403\nO 0.535 0.178 0.597\nO 0.035 0.678 0.597\nO 0.535 0.178 0.903\nO 0.035 0.678 0.903\nO 0.965 0.322 0.097\nO 0.465 0.822 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.27), 37.5\u00b0(0.25), 44.3\u00b0(0.62), 46.3\u00b0(0.66), 54.0\u00b0(1.0), 72.3\u00b0(0.13), 80.0\u00b0(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9162", "output": "4.80 4.80 4.80\n59 60 60\nC 0.125 0.125 0.125\nC 0.875 0.875 0.875\nC 0.500 0.500 0.500\nC 0.500 0.500 -0.000\nC 0.000 0.500 0.500\nC 0.500 0.000 0.500\nN 0.256 0.256 0.256\nN 0.744 0.744 0.267\nN 0.267 0.744 0.744\nN 0.744 0.267 0.744\nN 0.733 0.256 0.256\nN 0.256 0.733 0.256\nN 0.256 0.256 0.733\nN 0.744 0.744 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMnO3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.16), 32.3\u00b0(1.0), 39.8\u00b0(0.16), 46.3\u00b0(0.25), 52.2\u00b0(0.06), 57.6\u00b0(0.37), 67.6\u00b0(0.14), 76.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97345", "output": "5.55 5.55 7.83\n90 90 90\nLa 0.006 0.969 0.750\nLa 0.494 0.469 0.750\nLa 0.506 0.531 0.250\nLa 0.994 0.031 0.250\nMn 0.500 0.000 0.500\nMn 0.000 0.500 0.500\nMn 0.500 0.000 0.000\nMn 0.000 0.500 0.000\nO 0.781 0.782 0.037\nO 0.719 0.282 0.463\nO 0.719 0.282 0.037\nO 0.569 0.011 0.750\nO 0.431 0.989 0.250\nO 0.219 0.218 0.963\nO 0.281 0.718 0.537\nO 0.219 0.218 0.537\nO 0.781 0.782 0.463\nO 0.069 0.489 0.250\nO 0.281 0.718 0.963\nO 0.931 0.511 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCu3S4.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.87), 28.4\u00b0(0.78), 33.0\u00b0(0.14), 37.0\u00b0(0.35), 47.3\u00b0(1.0), 50.4\u00b0(0.19), 56.1\u00b0(0.32), 61.5\u00b0(0.1), 69.1\u00b0(0.14), 71.6\u00b0(0.09), 76.4\u00b0(0.13), 81.1\u00b0(0.06), 88.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187814", "output": "5.43 5.43 5.43\n90 90 90\nS 0.244 0.756 0.756\nS 0.756 0.756 0.244\nS 0.756 0.244 0.756\nS 0.244 0.244 0.244\nCu 0.500 0.000 0.000\nCu -0.000 0.000 0.500\nCu -0.000 0.500 -0.000\nTi -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnOF.\nThe XRD pattern shows main peaks at: 25.4\u00b0(1.0), 28.5\u00b0(0.82), 35.6\u00b0(0.79), 38.4\u00b0(0.06), 39.5\u00b0(0.15), 41.7\u00b0(0.16), 51.6\u00b0(0.27), 55.1\u00b0(0.19), 61.8\u00b0(0.16), 67.6\u00b0(0.13), 68.0\u00b0(0.09), 69.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145959", "output": "4.72 14.03 3.00\n90 90 96\nMn 0.059 0.996 0.000\nMn 0.009 0.333 0.000\nMn 0.967 0.669 0.000\nMn 0.528 0.163 0.500\nMn 0.488 0.502 0.500\nMn 0.443 0.832 0.500\nO 0.676 0.570 0.000\nO 0.715 0.229 0.000\nO 0.303 0.435 0.000\nO 0.268 0.769 0.000\nO 0.341 0.093 0.000\nO 0.192 0.936 0.500\nF 0.207 0.266 0.500\nF 0.166 0.604 0.500\nF 0.703 0.904 0.000\nF 0.855 0.061 0.500\nF 0.810 0.397 0.500\nF 0.769 0.739 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNi3.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.09), 26.2\u00b0(0.17), 27.3\u00b0(0.26), 28.7\u00b0(0.16), 33.8\u00b0(0.13), 35.1\u00b0(0.07), 39.6\u00b0(0.09), 40.5\u00b0(0.3), 42.5\u00b0(0.45), 43.6\u00b0(0.08), 45.2\u00b0(0.62), 46.0\u00b0(1.0), 58.5\u00b0(0.07), 60.1\u00b0(0.18), 72.5\u00b0(0.17), 74.2\u00b0(0.08), 79.7\u00b0(0.1), 80.2\u00b0(0.19), 87.8\u00b0(0.21), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19881", "output": "4.26 4.55 5.11\n90 90 90\nTa 0.500 0.348 0.000\nTa 0.000 0.652 0.500\nNi 0.000 0.679 0.000\nNi 0.500 0.321 0.500\nNi 0.500 0.841 0.250\nNi 0.000 0.159 0.250\nNi 0.500 0.841 0.750\nNi 0.000 0.159 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbFe10Si2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.13), 30.7\u00b0(0.2), 34.1\u00b0(0.13), 37.8\u00b0(0.44), 38.3\u00b0(0.13), 43.8\u00b0(1.0), 44.3\u00b0(0.72), 46.4\u00b0(0.1), 49.0\u00b0(0.08), 49.7\u00b0(0.16), 65.7\u00b0(0.06), 69.0\u00b0(0.06), 80.4\u00b0(0.09), 80.9\u00b0(0.09), 82.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142360", "output": "4.70 6.32 6.32\n98 111 68\nTb 0.000 0.000 0.000\nFe 0.638 0.362 0.638\nFe 0.362 0.638 0.362\nFe 0.000 0.355 0.355\nFe 0.000 0.645 0.645\nFe 0.500 0.786 0.786\nFe 0.500 0.214 0.214\nFe 0.500 0.000 0.500\nFe -0.000 0.000 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.500 0.000\nSi 0.737 0.763 0.237\nSi 0.263 0.237 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSb.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.24), 38.6\u00b0(1.0), 47.7\u00b0(0.07), 55.7\u00b0(0.17), 62.9\u00b0(0.09), 69.8\u00b0(0.32), 82.6\u00b0(0.1), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122983", "output": "3.30 3.30 3.30\n90 90 90\nV 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 35.6\u00b0(0.93), 49.3\u00b0(0.35), 50.3\u00b0(0.67), 62.3\u00b0(0.18), 70.2\u00b0(0.23), 72.3\u00b0(0.11), 73.1\u00b0(0.22), 82.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25334", "output": "2.88 3.97 3.97\n82 68 68\nGe 0.375 0.250 0.750\nGe 0.625 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg7Ga.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.18), 23.9\u00b0(0.14), 33.0\u00b0(0.26), 33.5\u00b0(0.06), 35.1\u00b0(0.26), 37.5\u00b0(1.0), 48.9\u00b0(0.16), 58.9\u00b0(0.17), 64.5\u00b0(0.19), 70.4\u00b0(0.18), 72.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91865", "output": "6.27 6.27 5.12\n90 90 120\nMg 0.166 0.833 0.250\nMg 0.667 0.334 0.250\nMg 0.667 0.833 0.250\nMg 0.331 0.169 0.750\nMg 0.331 0.663 0.750\nMg 0.837 0.169 0.750\nMg 0.833 0.667 0.750\nGa 0.167 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSnCl3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.87), 19.3\u00b0(0.91), 22.3\u00b0(0.41), 31.7\u00b0(1.0), 34.7\u00b0(0.29), 35.7\u00b0(0.56), 36.5\u00b0(0.13), 39.1\u00b0(0.22), 42.8\u00b0(0.07), 45.5\u00b0(0.32), 47.2\u00b0(0.13), 47.7\u00b0(0.09), 48.8\u00b0(0.2), 49.8\u00b0(0.18), 57.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114788", "output": "5.67 5.66 5.71\n64 65 89\nNa 0.966 0.978 0.567\nSn 0.440 0.452 0.677\nCl 0.462 -0.040 0.556\nCl -0.052 0.474 0.557\nCl 0.624 0.636 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuF4.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.18), 25.3\u00b0(0.48), 26.5\u00b0(1.0), 27.8\u00b0(0.18), 29.9\u00b0(0.25), 31.6\u00b0(0.29), 32.1\u00b0(0.49), 38.4\u00b0(0.12), 41.2\u00b0(0.56), 42.6\u00b0(0.28), 48.9\u00b0(0.16), 49.8\u00b0(0.13), 51.6\u00b0(0.1), 52.8\u00b0(0.13), 53.2\u00b0(0.15), 54.5\u00b0(0.11), 56.6\u00b0(0.11), 59.4\u00b0(0.23), 60.2\u00b0(0.14), 70.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108203", "output": "7.38 7.38 5.66\n90 90 145\nBa 0.137 0.863 0.504\nBa 0.863 0.137 0.004\nCu 0.406 0.594 0.529\nCu 0.594 0.406 0.029\nF 0.923 0.077 0.526\nF 0.077 0.923 0.026\nF 0.323 0.677 0.257\nF 0.677 0.323 0.757\nF 0.520 0.480 0.329\nF 0.480 0.520 0.829\nF 0.700 0.300 0.248\nF 0.300 0.700 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGaSeO.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.33), 18.1\u00b0(0.19), 22.7\u00b0(0.49), 25.6\u00b0(0.37), 28.4\u00b0(0.87), 29.4\u00b0(0.3), 32.5\u00b0(0.51), 35.6\u00b0(1.0), 36.6\u00b0(0.5), 37.3\u00b0(0.18), 43.6\u00b0(0.23), 46.9\u00b0(0.29), 51.2\u00b0(0.18), 54.4\u00b0(0.23), 55.0\u00b0(0.31), 55.7\u00b0(0.28), 58.7\u00b0(0.15), 60.9\u00b0(0.33), 70.0\u00b0(0.14), 80.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159883", "output": "3.88 7.84 6.29\n89 90 90\nRb 0.000 0.225 0.060\nRb 0.000 0.775 0.560\nGa 0.500 0.866 0.060\nGa 0.500 0.134 0.560\nSe 0.000 0.676 0.060\nSe 0.000 0.324 0.560\nO 0.500 0.000 0.310\nO 0.500 -0.000 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaAu.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.86), 33.4\u00b0(1.0), 39.3\u00b0(0.51), 47.9\u00b0(0.19), 52.5\u00b0(0.24), 59.6\u00b0(0.38), 63.7\u00b0(0.17), 70.1\u00b0(0.12), 73.8\u00b0(0.18), 79.9\u00b0(0.17), 83.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156428", "output": "5.37 5.37 5.37\n60 60 60\nBa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAuO2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.56), 29.0\u00b0(0.4), 35.0\u00b0(1.0), 37.3\u00b0(0.51), 40.9\u00b0(0.38), 50.9\u00b0(0.35), 61.3\u00b0(0.2), 63.3\u00b0(0.1), 69.2\u00b0(0.23), 72.5\u00b0(0.11), 74.0\u00b0(0.06), 76.3\u00b0(0.07), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36849", "output": "3.03 3.03 12.30\n90 90 120\nCr 0.000 0.000 0.000\nCr 0.000 0.000 0.500\nAu 0.333 0.667 0.250\nAu 0.667 0.333 0.750\nO 0.667 0.333 0.580\nO 0.667 0.333 0.920\nO 0.333 0.667 0.420\nO 0.333 0.667 0.080"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2MoCl.\nThe XRD pattern shows main peaks at: 11.8\u00b0(1.0), 23.7\u00b0(0.05), 31.5\u00b0(0.07), 33.8\u00b0(0.25), 39.8\u00b0(0.3), 45.2\u00b0(0.13), 46.9\u00b0(0.12), 48.6\u00b0(0.17), 59.0\u00b0(0.06), 68.5\u00b0(0.06), 79.8\u00b0(0.11), 85.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67137", "output": "2.84 2.84 7.50\n90 90 90\nBe 0.000 0.000 0.007\nBe 0.500 0.500 0.130\nMo 0.500 0.500 0.794\nCl 0.000 0.000 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KXe.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.38), 20.9\u00b0(0.33), 23.0\u00b0(0.35), 25.3\u00b0(1.0), 31.3\u00b0(0.31), 39.4\u00b0(0.27), 40.4\u00b0(0.17), 41.8\u00b0(0.08), 45.9\u00b0(0.22), 48.3\u00b0(0.16), 48.9\u00b0(0.08), 52.0\u00b0(0.08), 57.8\u00b0(0.08), 59.4\u00b0(0.08), 60.1\u00b0(0.09), 64.7\u00b0(0.12), 72.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128574", "output": "4.46 4.46 8.49\n90 90 119\nK 0.333 0.667 0.250\nXe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgH3.\nThe XRD pattern shows main peaks at: 24.7\u00b0(1.0), 34.0\u00b0(0.66), 36.3\u00b0(0.58), 40.5\u00b0(0.09), 44.4\u00b0(0.17), 50.6\u00b0(0.22), 55.5\u00b0(0.28), 58.7\u00b0(0.16), 59.4\u00b0(0.1), 63.9\u00b0(0.22), 65.4\u00b0(0.13), 74.4\u00b0(0.07), 77.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12564", "output": "5.29 5.29 5.29\n55 55 55\nLi 0.288 0.288 0.288\nLi 0.788 0.788 0.788\nMg 0.998 0.998 0.998\nMg 0.498 0.498 0.498\nH 0.100 0.704 0.390\nH 0.704 0.390 0.100\nH 0.390 0.100 0.704\nH 0.890 0.204 0.600\nH 0.600 0.890 0.204\nH 0.204 0.600 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSeS3.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.3\u00b0(0.29), 13.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28597", "output": "3.22 3.22 33.60\n90 90 120\nMo 0.333 0.667 0.093\nMo 0.667 0.333 0.285\nW 0.333 0.667 0.469\nW 0.667 0.333 0.656\nSe 0.667 0.333 0.042\nSe 0.667 0.333 0.144\nS 0.333 0.667 0.331\nS 0.333 0.667 0.702\nS 0.667 0.333 0.423\nS 0.667 0.333 0.516\nS 0.333 0.667 0.238\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMgTl2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.13), 24.1\u00b0(0.16), 34.3\u00b0(1.0), 49.4\u00b0(0.18), 61.5\u00b0(0.42), 72.4\u00b0(0.13), 82.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107920", "output": "5.22 5.22 5.22\n59 59 60\nEr 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiRe2W.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.13), 28.5\u00b0(0.07), 40.7\u00b0(1.0), 48.2\u00b0(0.07), 59.0\u00b0(0.18), 74.2\u00b0(0.33), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39666", "output": "4.43 4.43 4.43\n60 60 60\nTi 0.250 0.250 0.250\nRe 0.000 0.000 0.000\nRe 0.500 0.500 0.500\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTl2Pd.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.06), 25.3\u00b0(0.28), 36.0\u00b0(1.0), 44.5\u00b0(0.1), 51.9\u00b0(0.16), 58.5\u00b0(0.13), 64.8\u00b0(0.34), 76.4\u00b0(0.11), 82.0\u00b0(0.06), 87.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79065", "output": "4.99 4.99 4.99\n59 60 59\nNa 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Si5Ni3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.23), 24.5\u00b0(0.6), 26.1\u00b0(0.07), 31.9\u00b0(0.26), 32.6\u00b0(0.23), 36.2\u00b0(1.0), 37.1\u00b0(0.57), 37.8\u00b0(0.48), 46.3\u00b0(0.54), 53.1\u00b0(0.3), 59.7\u00b0(0.24), 60.6\u00b0(0.21), 66.7\u00b0(0.1), 67.4\u00b0(0.08), 67.8\u00b0(0.08), 68.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171134", "output": "5.61 7.81 7.81\n75 68 68\nLu 0.368 0.396 0.868\nLu 0.632 0.604 0.132\nLu 0.868 0.868 0.396\nLu 0.132 0.132 0.604\nSi 0.250 0.500 0.500\nSi 0.750 0.500 0.500\nSi 0.017 0.233 0.233\nSi 0.483 0.767 0.767\nSi 0.983 0.767 0.767\nSi 0.517 0.233 0.233\nSi 0.107 0.740 0.047\nSi 0.893 0.260 0.953\nSi 0.607 0.047 0.740\nSi 0.393 0.953 0.260\nNi 0.250 -0.000 -0.000\nNi 0.750 -0.000 -0.000\nNi 0.135 0.480 0.250\nNi 0.865 0.520 0.750\nNi 0.635 0.250 0.480\nNi 0.365 0.750 0.520"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCuSb2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.07), 27.8\u00b0(0.13), 30.9\u00b0(0.09), 34.9\u00b0(1.0), 37.2\u00b0(0.1), 42.2\u00b0(0.34), 51.2\u00b0(0.08), 51.8\u00b0(0.12), 55.8\u00b0(0.08), 57.4\u00b0(0.1), 61.2\u00b0(0.11), 69.0\u00b0(0.1), 72.4\u00b0(0.23), 73.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90844", "output": "4.29 4.29 9.68\n90 90 90\nLu 0.750 0.750 0.751\nLu 0.250 0.250 0.249\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nSb 0.250 0.750 0.000\nSb 0.750 0.250 0.000\nSb 0.750 0.750 0.333\nSb 0.250 0.250 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsI.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.13), 28.9\u00b0(1.0), 41.3\u00b0(0.8), 51.1\u00b0(0.3), 59.9\u00b0(0.1), 67.8\u00b0(0.27), 75.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118880", "output": "4.37 4.37 6.21\n90 90 90\nAs 0.000 0.000 0.250\nAs 0.500 0.500 0.750\nI 0.000 0.000 0.750\nI 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn7O3F9.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.17), 24.4\u00b0(0.78), 28.1\u00b0(0.18), 31.6\u00b0(1.0), 34.7\u00b0(0.25), 42.9\u00b0(0.15), 45.2\u00b0(0.42), 45.8\u00b0(0.24), 50.2\u00b0(0.06), 52.0\u00b0(0.11), 52.6\u00b0(0.07), 54.1\u00b0(0.26), 54.5\u00b0(0.33), 60.2\u00b0(0.1), 60.8\u00b0(0.06), 64.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48650", "output": "6.27 6.33 6.36\n90 89 89\nLi 0.512 0.492 0.510\nMn 0.061 0.567 0.242\nMn 0.435 0.262 0.056\nMn 0.237 0.927 0.547\nMn 0.987 0.035 0.033\nMn 0.738 0.034 0.419\nMn 0.569 0.766 0.950\nMn 0.961 0.431 0.750\nO 0.659 0.042 0.101\nO 0.026 0.877 0.317\nO 0.118 0.335 0.028\nF 0.447 0.580 0.202\nF 0.207 0.567 0.572\nF 0.422 0.191 0.454\nF 0.569 0.803 0.591\nF 0.287 0.934 0.876\nF 0.819 0.411 0.431\nF 0.600 0.439 0.816\nF 0.941 0.098 0.686\nF 0.904 0.711 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Pt3O8.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 20.0\u00b0(0.36), 28.5\u00b0(0.18), 33.4\u00b0(0.73), 35.0\u00b0(0.65), 40.6\u00b0(0.18), 44.5\u00b0(0.39), 53.7\u00b0(0.27), 58.8\u00b0(0.25), 61.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87093", "output": "6.27 6.27 6.27\n60 60 60\nCa 0.855 0.855 0.855\nCa 0.145 0.145 0.145\nPt 0.500 -0.000 0.500\nPt 0.000 0.500 0.500\nPt 0.500 0.500 -0.000\nO 0.604 0.604 0.604\nO 0.396 0.396 0.396\nO 0.113 0.113 0.560\nO 0.113 0.560 0.113\nO 0.560 0.113 0.113\nO 0.887 0.440 0.887\nO 0.887 0.887 0.440\nO 0.440 0.887 0.887"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgS2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.8), 25.5\u00b0(0.43), 28.4\u00b0(0.65), 29.3\u00b0(0.83), 36.4\u00b0(1.0), 38.5\u00b0(0.44), 39.2\u00b0(0.26), 46.8\u00b0(0.68), 50.8\u00b0(0.53), 52.5\u00b0(0.35), 60.7\u00b0(0.29), 61.2\u00b0(0.19), 65.0\u00b0(0.12), 67.0\u00b0(0.15), 76.0\u00b0(0.29), 77.4\u00b0(0.11), 81.2\u00b0(0.16), 84.4\u00b0(0.12), 88.2\u00b0(0.1), 88.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138051", "output": "3.49 3.49 6.30\n90 90 90\nAl 0.500 0.500 0.571\nAg 0.000 0.000 0.045\nS 0.000 0.000 0.466\nS 0.500 0.500 -0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSi2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.13), 25.0\u00b0(0.57), 34.3\u00b0(1.0), 44.0\u00b0(0.32), 47.3\u00b0(0.09), 50.3\u00b0(0.11), 51.3\u00b0(0.08), 54.2\u00b0(0.14), 57.0\u00b0(0.23), 66.6\u00b0(0.19), 69.9\u00b0(0.06), 72.3\u00b0(0.06), 74.7\u00b0(0.22), 79.5\u00b0(0.09), 81.0\u00b0(0.05), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19827", "output": "4.11 4.11 3.84\n90 90 120\nTm 0.000 0.000 0.000\nSi 0.333 0.667 0.500\nSi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePbBr4.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.28), 19.8\u00b0(0.28), 28.1\u00b0(0.3), 33.1\u00b0(1.0), 34.6\u00b0(0.38), 43.9\u00b0(0.08), 45.1\u00b0(0.14), 49.7\u00b0(0.12), 53.0\u00b0(0.34), 58.1\u00b0(0.25), 61.0\u00b0(0.06), 62.0\u00b0(0.07), 65.7\u00b0(0.05), 68.5\u00b0(0.13), 69.4\u00b0(0.15), 79.9\u00b0(0.07), 82.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65304", "output": "6.35 6.35 6.35\n60 60 60\nBe 0.000 0.000 0.000\nPb 0.250 0.250 0.250\nBr 0.125 0.625 0.625\nBr 0.625 0.625 0.625\nBr 0.625 0.125 0.625\nBr 0.625 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2MgSn.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.11), 20.9\u00b0(0.09), 29.7\u00b0(1.0), 35.0\u00b0(0.07), 42.5\u00b0(0.19), 52.7\u00b0(0.4), 61.7\u00b0(0.12), 69.9\u00b0(0.17), 85.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69272", "output": "6.02 6.02 6.02\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Te.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.36), 20.4\u00b0(0.63), 23.8\u00b0(1.0), 26.4\u00b0(0.18), 27.6\u00b0(0.88), 30.8\u00b0(0.35), 31.4\u00b0(0.21), 32.2\u00b0(0.08), 35.0\u00b0(0.17), 37.9\u00b0(0.13), 40.1\u00b0(0.24), 41.5\u00b0(0.63), 42.1\u00b0(0.12), 43.2\u00b0(0.1), 45.0\u00b0(0.25), 47.3\u00b0(0.1), 48.0\u00b0(0.07), 49.4\u00b0(0.29), 54.4\u00b0(0.08), 55.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135606", "output": "5.80 7.76 4.46\n90 97 34\nAl 0.888 0.120 0.985\nAl 0.167 0.645 0.091\nAl 0.073 0.540 0.565\nTe 0.208 0.103 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg7Ti.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.07), 32.6\u00b0(0.25), 35.9\u00b0(0.25), 37.3\u00b0(1.0), 49.2\u00b0(0.14), 58.1\u00b0(0.17), 65.4\u00b0(0.17), 70.2\u00b0(0.18), 71.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91870", "output": "6.35 6.35 5.01\n90 90 120\nMg 0.170 0.835 0.250\nMg 0.665 0.330 0.250\nMg 0.665 0.835 0.250\nMg 0.327 0.173 0.750\nMg 0.327 0.655 0.750\nMg 0.845 0.173 0.750\nMg 0.833 0.667 0.750\nTi 0.167 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBaFe4O7.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.17), 28.1\u00b0(0.65), 28.5\u00b0(0.33), 32.8\u00b0(0.49), 33.4\u00b0(1.0), 34.7\u00b0(0.26), 49.4\u00b0(0.15), 50.2\u00b0(0.29), 52.3\u00b0(0.14), 53.2\u00b0(0.15), 53.7\u00b0(0.25), 58.0\u00b0(0.33), 58.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176114", "output": "6.27 6.27 6.36\n119 119 89\nBa 0.246 0.746 0.493\nYb 0.996 0.996 0.993\nFe 0.635 0.854 0.228\nFe 0.593 0.374 0.228\nFe 0.139 0.400 0.758\nFe 0.619 0.358 0.758\nO 0.677 0.184 0.949\nO 0.272 0.765 0.949\nO 0.809 0.721 0.037\nO 0.228 0.316 0.037\nO 0.249 0.249 0.498\nO 0.744 0.744 0.488\nO 0.746 0.246 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AuBr6.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.56), 16.4\u00b0(1.0), 27.3\u00b0(0.23), 28.6\u00b0(0.31), 33.1\u00b0(0.94), 37.1\u00b0(0.48), 47.5\u00b0(0.65), 50.6\u00b0(0.19), 59.1\u00b0(0.21), 69.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108581", "output": "7.65 7.65 7.65\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nBr 0.756 0.244 0.244\nBr 0.244 0.244 0.756\nBr 0.244 0.756 0.756\nBr 0.244 0.756 0.244\nBr 0.756 0.244 0.756\nBr 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2ZnIn.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.1), 35.2\u00b0(1.0), 50.6\u00b0(0.18), 63.1\u00b0(0.37), 74.4\u00b0(0.11), 85.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113767", "output": "5.10 5.10 5.10\n60 60 60\nTm 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTc2Sb.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.1), 40.2\u00b0(1.0), 47.6\u00b0(0.05), 58.2\u00b0(0.17), 73.1\u00b0(0.33), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188112", "output": "4.48 4.48 4.48\n60 60 60\nSb 0.500 0.500 0.500\nTc 0.250 0.250 0.250\nTc 0.750 0.750 0.750\nTi 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgPPt5.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.08), 32.0\u00b0(0.19), 34.4\u00b0(0.37), 37.8\u00b0(0.24), 41.0\u00b0(1.0), 45.9\u00b0(0.46), 50.4\u00b0(0.06), 51.2\u00b0(0.06), 60.9\u00b0(0.24), 66.9\u00b0(0.15), 71.2\u00b0(0.08), 74.7\u00b0(0.19), 77.5\u00b0(0.08), 79.5\u00b0(0.11), 81.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35535", "output": "3.95 3.95 7.14\n90 90 90\nAg 0.500 0.500 0.000\nP 0.000 0.000 0.500\nPt 0.000 0.500 0.296\nPt 0.000 0.500 0.704\nPt 0.500 0.000 0.296\nPt 0.500 0.000 0.704\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3Ni7O10.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 61.8\u00b0(0.51), 74.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45907", "output": "3.00 3.00 24.37\n93 90 120\nZn 0.999 0.999 0.998\nZn 0.100 0.200 0.300\nZn 0.201 0.401 0.602\nNi 0.299 0.598 0.897\nNi 0.901 0.802 0.703\nNi 0.500 0.000 0.500\nNi 0.600 0.200 0.800\nNi 0.700 0.400 0.100\nNi 0.400 0.799 0.199\nNi 0.800 0.601 0.401\nO 0.949 0.899 0.848\nO 0.350 0.700 0.050\nO 0.050 0.099 0.149\nO 0.749 0.499 0.248\nO 0.451 0.901 0.352\nO 0.150 0.301 0.451\nO 0.850 0.700 0.550\nO 0.551 0.102 0.654\nO 0.251 0.501 0.752\nO 0.649 0.298 0.946"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiP2.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.11), 28.6\u00b0(0.27), 32.0\u00b0(0.09), 35.5\u00b0(0.38), 36.1\u00b0(0.08), 37.2\u00b0(0.36), 39.3\u00b0(0.59), 40.9\u00b0(0.65), 43.6\u00b0(0.07), 44.7\u00b0(1.0), 46.1\u00b0(0.24), 49.1\u00b0(0.44), 52.9\u00b0(0.07), 54.3\u00b0(0.3), 66.5\u00b0(0.1), 67.1\u00b0(0.08), 70.0\u00b0(0.15), 73.9\u00b0(0.11), 76.2\u00b0(0.23), 86.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23407", "output": "3.38 6.23 8.30\n90 90 90\nTi 0.250 0.766 0.666\nTi 0.750 0.234 0.334\nTi 0.250 0.266 0.834\nTi 0.750 0.734 0.166\nP 0.250 0.416 0.139\nP 0.750 0.584 0.861\nP 0.250 0.916 0.361\nP 0.750 0.084 0.639\nP 0.750 0.121 0.040\nP 0.250 0.879 0.960\nP 0.750 0.621 0.460\nP 0.250 0.379 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2MgCoC.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.09), 24.2\u00b0(0.11), 24.9\u00b0(0.12), 35.0\u00b0(1.0), 35.5\u00b0(0.54), 43.5\u00b0(0.08), 49.6\u00b0(0.1), 51.1\u00b0(0.18), 62.5\u00b0(0.19), 63.5\u00b0(0.33), 74.0\u00b0(0.12), 75.2\u00b0(0.06), 83.3\u00b0(0.07), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192872", "output": "5.05 5.05 3.68\n90 90 90\nY -0.000 0.500 0.000\nY 0.500 -0.000 -0.000\nMg 0.500 0.500 0.500\nCo 0.000 -0.000 0.500\nC 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlFe3.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 34.8\u00b0(0.07), 43.0\u00b0(1.0), 50.1\u00b0(0.47), 73.6\u00b0(0.25), 89.2\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99748", "output": "3.64 3.64 3.64\n90 90 90\nAl 0.000 0.000 0.000\nFe 0.000 0.500 0.500\nFe 0.500 0.000 0.500\nFe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3TlO.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.53), 28.4\u00b0(0.71), 35.0\u00b0(1.0), 40.6\u00b0(0.54), 45.7\u00b0(0.29), 50.3\u00b0(0.29), 58.8\u00b0(0.36), 62.8\u00b0(0.15), 66.6\u00b0(0.14), 70.3\u00b0(0.36), 74.0\u00b0(0.12), 77.5\u00b0(0.07), 81.0\u00b0(0.15), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193750", "output": "4.44 4.44 4.44\n90 90 90\nSc 0.500 0.000 0.500\nSc 0.000 0.500 0.500\nSc 0.500 0.500 0.000\nTl 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaRuOs2.\nThe XRD pattern shows main peaks at: 39.8\u00b0(1.0), 46.3\u00b0(0.33), 67.4\u00b0(0.24), 81.0\u00b0(0.14), 81.4\u00b0(0.27), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188402", "output": "3.94 3.92 3.92\n90 90 90\nRu 0.500 0.500 0.000\nOs 0.000 0.000 0.000\nOs 0.000 0.500 0.500\nTa 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmLuPd2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.06), 37.1\u00b0(1.0), 53.4\u00b0(0.19), 66.8\u00b0(0.39), 78.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79406", "output": "4.85 4.85 4.85\n60 60 60\nTm 0.750 0.750 0.750\nLu 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2Se.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.42), 26.5\u00b0(0.08), 28.3\u00b0(0.06), 33.3\u00b0(1.0), 44.3\u00b0(0.05), 44.9\u00b0(0.34), 52.4\u00b0(0.05), 54.0\u00b0(0.05), 57.1\u00b0(0.23), 75.4\u00b0(0.18), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156323", "output": "4.03 4.03 12.60\n90 90 119\nIn 0.333 0.667 0.102\nIn 0.333 0.667 0.398\nIn 0.667 0.333 0.602\nIn 0.667 0.333 0.898\nSe 0.667 0.333 0.250\nSe 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3LiV4O12.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.43), 19.3\u00b0(0.13), 25.2\u00b0(0.75), 26.5\u00b0(0.19), 27.7\u00b0(1.0), 28.2\u00b0(0.29), 28.9\u00b0(0.38), 31.3\u00b0(0.2), 32.4\u00b0(0.47), 33.1\u00b0(0.09), 34.3\u00b0(0.29), 37.6\u00b0(0.18), 40.0\u00b0(0.11), 42.5\u00b0(0.21), 47.2\u00b0(0.11), 50.7\u00b0(0.2), 53.0\u00b0(0.16), 63.0\u00b0(0.17), 64.2\u00b0(0.09), 70.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143823", "output": "6.97 6.97 5.87\n75 75 82\nNa 0.290 0.710 0.500\nNa 0.714 0.286 -0.000\nNa 0.083 0.917 -0.000\nLi 0.905 0.095 0.500\nV 0.801 0.614 0.508\nV 0.386 0.199 0.492\nV 0.198 0.380 0.001\nV 0.620 0.802 -0.001\nO 0.222 0.024 0.581\nO 0.976 0.778 0.419\nO 0.393 0.907 0.067\nO 0.093 0.607 0.933\nO 0.618 0.099 0.434\nO 0.356 0.344 0.716\nO 0.634 0.645 0.790\nO 0.355 0.366 0.210\nO 0.019 0.219 0.117\nO 0.656 0.644 0.284\nO 0.901 0.382 0.566\nO 0.781 0.981 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaVO4.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.59), 26.7\u00b0(1.0), 33.5\u00b0(0.34), 35.3\u00b0(0.78), 38.2\u00b0(0.21), 43.4\u00b0(0.09), 47.1\u00b0(0.06), 51.7\u00b0(0.11), 52.9\u00b0(0.59), 55.1\u00b0(0.24), 59.1\u00b0(0.07), 61.4\u00b0(0.07), 62.2\u00b0(0.17), 67.1\u00b0(0.19), 68.2\u00b0(0.13), 72.6\u00b0(0.06), 74.6\u00b0(0.07), 79.9\u00b0(0.13), 87.1\u00b0(0.08), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44359", "output": "5.60 5.60 5.60\n73 106 65\nTa 0.759 0.741 0.500\nTa 0.509 0.491 0.000\nV 0.246 0.254 0.500\nV 0.996 0.004 0.000\nO 0.542 0.255 0.797\nO 0.054 0.748 0.802\nO 0.995 0.302 0.703\nO 0.502 0.800 0.698\nO 0.995 0.708 0.297\nO 0.502 0.196 0.302\nO 0.948 0.255 0.203\nO 0.450 0.748 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CoNi.\nThe XRD pattern shows main peaks at: 34.7\u00b0(1.0), 49.9\u00b0(0.9), 62.2\u00b0(0.2), 73.2\u00b0(0.14), 83.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188060", "output": "3.66 3.66 3.66\n60 60 60\nNi 0.500 0.500 0.500\nCo 0.000 0.000 -0.000\nBe 0.250 0.250 0.250\nBe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHg.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.48), 13.9\u00b0(0.62), 17.3\u00b0(0.53), 19.9\u00b0(0.96), 22.1\u00b0(0.65), 27.5\u00b0(0.19), 28.0\u00b0(0.64), 29.7\u00b0(0.23), 30.2\u00b0(0.43), 30.8\u00b0(0.23), 31.8\u00b0(1.0), 33.2\u00b0(0.4), 33.8\u00b0(0.4), 34.4\u00b0(0.92), 35.2\u00b0(0.29), 36.3\u00b0(0.28), 40.5\u00b0(0.2), 42.7\u00b0(0.21), 49.2\u00b0(0.24), 52.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16547", "output": "6.51 6.90 7.05\n108 100 90\nK 0.314 0.199 0.858\nK 0.686 0.801 0.142\nK 0.756 0.346 0.555\nK 0.244 0.654 0.445\nHg 0.144 0.714 0.936\nHg 0.856 0.286 0.064\nHg 0.791 0.893 0.692\nHg 0.209 0.107 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZn2Ge.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 41.8\u00b0(0.16), 43.1\u00b0(0.06), 45.6\u00b0(0.34), 63.6\u00b0(0.17), 66.5\u00b0(0.1), 79.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110911", "output": "9.09 9.09 9.09\n154 154 36\nZr 0.126 0.126 -0.000\nZr 0.874 0.874 0.000\nZn 0.398 0.398 0.000\nZn 0.602 0.602 -0.000\nZn 0.500 -0.000 0.500\nZn 0.000 0.500 0.500\nGe 0.750 0.250 0.500\nGe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNiO2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.19), 32.1\u00b0(0.49), 35.0\u00b0(1.0), 42.0\u00b0(0.18), 46.0\u00b0(0.31), 54.2\u00b0(0.09), 59.1\u00b0(0.47), 64.4\u00b0(0.13), 67.2\u00b0(0.09), 73.8\u00b0(0.15), 76.4\u00b0(0.08), 78.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8632", "output": "3.94 3.94 3.38\n90 90 90\nLa 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaNdNbO5.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.46), 18.7\u00b0(0.28), 24.3\u00b0(0.3), 30.7\u00b0(1.0), 36.5\u00b0(0.07), 38.0\u00b0(0.09), 39.3\u00b0(0.09), 43.6\u00b0(0.1), 44.4\u00b0(0.31), 45.4\u00b0(0.09), 51.3\u00b0(0.08), 54.5\u00b0(0.24), 55.0\u00b0(0.37), 60.8\u00b0(0.05), 64.0\u00b0(0.12), 64.6\u00b0(0.09), 73.3\u00b0(0.12), 81.2\u00b0(0.06), 89.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86519", "output": "5.77 5.77 8.30\n90 90 90\nK 0.250 0.750 0.000\nK 0.750 0.250 0.000\nNa 0.250 0.250 0.758\nNa 0.750 0.750 0.242\nNd 0.250 0.750 0.500\nNd 0.750 0.250 0.500\nNb 0.250 0.250 0.256\nNb 0.750 0.750 0.744\nO 0.982 0.518 0.672\nO 0.518 0.982 0.672\nO 0.250 0.250 0.031\nO 0.482 0.482 0.328\nO 0.982 0.982 0.672\nO 0.750 0.750 0.969\nO 0.518 0.518 0.672\nO 0.018 0.018 0.328\nO 0.482 0.018 0.328\nO 0.018 0.482 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMn4O8.\nThe XRD pattern shows main peaks at: 13.8\u00b0(1.0), 27.9\u00b0(0.12), 36.6\u00b0(0.09), 37.5\u00b0(0.07), 41.0\u00b0(0.32), 49.6\u00b0(0.14), 53.1\u00b0(0.07), 61.1\u00b0(0.07), 65.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172897", "output": "5.71 5.72 7.21\n89 113 120\nK 0.500 0.000 0.500\nMn -0.000 -0.000 0.000\nMn 0.000 0.500 0.000\nMn 0.500 -0.000 0.000\nMn 0.500 0.500 0.000\nO 0.064 0.782 0.846\nO 0.063 0.281 0.845\nO 0.564 0.281 0.845\nO 0.564 0.782 0.845\nO 0.436 0.719 0.155\nO 0.436 0.218 0.155\nO 0.936 0.218 0.154\nO 0.937 0.719 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuN2.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 32.7\u00b0(0.78), 46.9\u00b0(0.55), 55.6\u00b0(0.55), 58.3\u00b0(0.18), 68.5\u00b0(0.08), 75.6\u00b0(0.23), 78.0\u00b0(0.21), 87.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61968", "output": "5.48 5.48 5.48\n90 90 90\nAu 0.500 0.000 0.500\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.000\nAu 0.000 0.500 0.500\nN 0.063 0.563 0.937\nN 0.437 0.437 0.437\nN 0.937 0.063 0.563\nN 0.563 0.937 0.063\nN 0.937 0.437 0.063\nN 0.563 0.563 0.563\nN 0.063 0.937 0.437\nN 0.437 0.063 0.937"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMnAs.\nThe XRD pattern shows main peaks at: 7.8\u00b0(1.0), 23.6\u00b0(0.06), 27.8\u00b0(0.48), 32.4\u00b0(0.12), 33.0\u00b0(0.2), 36.2\u00b0(0.23), 39.3\u00b0(0.08), 45.9\u00b0(0.1), 46.5\u00b0(0.17), 52.2\u00b0(0.18), 55.0\u00b0(0.14), 58.2\u00b0(0.08), 67.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105702", "output": "3.90 3.90 11.32\n90 90 90\nRb 0.000 0.500 0.303\nRb 0.500 0.000 0.697\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nAs 0.500 0.000 0.125\nAs 0.000 0.500 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPt3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.06), 30.7\u00b0(0.05), 37.8\u00b0(1.0), 43.9\u00b0(0.51), 63.8\u00b0(0.32), 76.6\u00b0(0.39), 80.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14537", "output": "4.12 4.12 4.12\n90 90 90\nY 0.000 0.000 0.000\nPt 0.500 0.500 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3GaN3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.13), 27.0\u00b0(1.0), 30.0\u00b0(0.51), 30.8\u00b0(0.44), 34.1\u00b0(0.37), 38.8\u00b0(0.23), 46.6\u00b0(0.28), 48.0\u00b0(0.08), 49.8\u00b0(0.11), 50.4\u00b0(0.24), 52.5\u00b0(0.16), 54.3\u00b0(0.1), 60.2\u00b0(0.16), 64.2\u00b0(0.05), 69.5\u00b0(0.12), 77.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163910", "output": "8.03 8.03 5.80\n90 90 120\nBa 0.927 0.639 0.250\nBa 0.712 0.073 0.250\nBa 0.361 0.288 0.250\nBa 0.073 0.361 0.750\nBa 0.288 0.927 0.750\nBa 0.639 0.712 0.750\nGa 0.667 0.333 0.750\nGa 0.333 0.667 0.250\nN 0.894 0.586 0.750\nN 0.692 0.106 0.750\nN 0.414 0.308 0.750\nN 0.106 0.414 0.250\nN 0.308 0.894 0.250\nN 0.586 0.692 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSnRh.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 35.5\u00b0(0.94), 36.3\u00b0(0.49), 41.3\u00b0(0.35), 43.0\u00b0(0.23), 45.6\u00b0(0.26), 50.2\u00b0(0.13), 55.6\u00b0(0.17), 59.6\u00b0(0.24), 63.2\u00b0(0.2), 66.5\u00b0(0.33), 70.1\u00b0(0.09), 76.1\u00b0(0.09), 76.5\u00b0(0.09), 77.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158740", "output": "7.57 7.57 3.98\n90 90 119\nSm 0.591 0.000 0.500\nSm 0.409 0.409 0.500\nSm 0.000 0.591 0.500\nSn 0.257 -0.000 0.000\nSn -0.000 0.257 0.000\nSn 0.743 0.743 0.000\nRh 0.667 0.333 0.000\nRh 0.333 0.667 0.000\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg5Ti.\nThe XRD pattern shows main peaks at: 5.7\u00b0(0.38), 11.5\u00b0(0.09), 33.4\u00b0(0.26), 37.8\u00b0(1.0), 59.7\u00b0(0.16), 72.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94362", "output": "3.10 3.10 15.38\n90 90 120\nMg 0.667 0.333 0.841\nMg 0.000 0.000 0.670\nMg 0.667 0.333 0.500\nMg 0.000 0.000 0.330\nMg 0.667 0.333 0.159\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CdGa.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 47.3\u00b0(0.19), 58.9\u00b0(0.37), 69.1\u00b0(0.11), 78.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157114", "output": "5.43 5.43 5.43\n60 60 60\nLa 0.500 0.500 0.500\nLa 0.000 0.000 0.000\nCd 0.250 0.250 0.250\nGa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAcHg2.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 46.8\u00b0(0.17), 58.2\u00b0(0.36), 68.3\u00b0(0.12), 77.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40078", "output": "5.50 5.50 5.50\n60 60 60\nYb 0.750 0.750 0.750\nAc 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5MnO4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.72), 24.0\u00b0(1.0), 26.7\u00b0(0.13), 27.4\u00b0(0.1), 33.5\u00b0(0.2), 34.0\u00b0(0.32), 36.3\u00b0(0.22), 36.7\u00b0(0.3), 43.0\u00b0(0.08), 43.8\u00b0(0.08), 45.0\u00b0(0.15), 45.6\u00b0(0.23), 46.5\u00b0(0.1), 55.1\u00b0(0.12), 56.5\u00b0(0.14), 57.1\u00b0(0.39), 61.0\u00b0(0.1), 62.2\u00b0(0.09), 70.9\u00b0(0.1), 75.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146101", "output": "6.67 6.52 4.47\n90 90 90\nLi 0.052 0.009 0.748\nLi 0.948 0.991 0.252\nLi 0.750 0.250 0.806\nLi 0.552 0.509 0.252\nLi 0.552 0.991 0.252\nLi 0.948 0.509 0.252\nLi 0.448 0.009 0.748\nLi 0.250 0.750 0.194\nLi 0.052 0.491 0.748\nLi 0.448 0.491 0.748\nMn 0.250 0.250 0.230\nMn 0.750 0.750 0.770\nO 0.750 0.496 0.575\nO 0.000 0.250 0.031\nO 0.250 0.996 0.425\nO 0.250 0.504 0.425\nO 0.500 0.250 0.031\nO 0.500 0.750 0.969\nO 0.750 0.004 0.575\nO 1.000 0.750 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeHo3S6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.26), 23.6\u00b0(0.76), 24.2\u00b0(1.0), 26.4\u00b0(0.62), 27.7\u00b0(0.51), 28.3\u00b0(0.19), 29.9\u00b0(0.2), 31.1\u00b0(0.73), 32.3\u00b0(0.19), 33.8\u00b0(0.25), 34.3\u00b0(0.48), 36.9\u00b0(0.22), 39.7\u00b0(0.24), 41.4\u00b0(0.2), 42.4\u00b0(0.66), 44.0\u00b0(0.38), 45.8\u00b0(0.46), 46.4\u00b0(0.33), 47.0\u00b0(0.24), 52.5\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122423", "output": "3.96 11.03 11.30\n71 90 90\nCe 0.750 0.549 0.805\nCe 0.250 0.451 0.195\nHo 0.750 0.179 0.999\nHo 0.250 0.821 0.001\nHo 0.750 0.941 0.667\nHo 0.250 0.059 0.333\nHo 0.750 0.661 0.414\nHo 0.250 0.339 0.586\nS 0.250 0.764 0.772\nS 0.750 0.236 0.228\nS 0.250 0.583 0.594\nS 0.750 0.417 0.406\nS 0.250 0.107 0.558\nS 0.250 0.020 0.113\nS 0.250 0.696 0.250\nS 0.750 0.304 0.750\nS 0.750 0.619 0.036\nS 0.750 0.980 0.887\nS 0.750 0.893 0.442\nS 0.250 0.381 0.964"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd3Pb2Se2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.2), 20.8\u00b0(0.14), 29.6\u00b0(1.0), 34.9\u00b0(0.42), 36.5\u00b0(0.88), 42.4\u00b0(0.76), 46.4\u00b0(0.22), 47.7\u00b0(0.13), 52.6\u00b0(0.32), 61.5\u00b0(0.45), 73.7\u00b0(0.43), 77.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149576", "output": "6.03 6.03 6.03\n60 60 60\nPd 0.500 0.000 -0.000\nPd 0.000 0.500 -0.000\nPd -0.000 0.000 0.500\nPb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nSe 0.288 0.288 0.288\nSe 0.712 0.712 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCl3.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.88), 22.8\u00b0(0.22), 23.4\u00b0(0.34), 28.0\u00b0(1.0), 28.8\u00b0(0.53), 31.8\u00b0(0.26), 36.5\u00b0(0.54), 39.9\u00b0(0.35), 40.7\u00b0(0.38), 44.2\u00b0(0.08), 46.5\u00b0(0.41), 46.9\u00b0(0.21), 47.3\u00b0(0.11), 47.9\u00b0(0.08), 48.3\u00b0(0.15), 48.9\u00b0(0.12), 55.3\u00b0(0.11), 55.9\u00b0(0.12), 56.7\u00b0(0.14), 57.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182635", "output": "5.11 5.13 3.90\n80 100 103\nAg 0.387 0.812 0.661\nCl 0.170 0.029 0.022\nCl 0.604 0.596 0.300\nCl 0.887 0.312 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4GaCuSe8.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.19), 28.1\u00b0(0.4), 29.4\u00b0(0.54), 34.1\u00b0(0.73), 44.7\u00b0(0.34), 48.9\u00b0(1.0), 58.1\u00b0(0.12), 61.0\u00b0(0.15), 71.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170688", "output": "7.45 7.45 7.45\n90 60 120\nCr 0.492 0.488 0.004\nCr 0.492 0.004 0.004\nCr 0.008 0.004 0.488\nCr 0.008 0.004 0.004\nGa 0.250 0.625 0.625\nCu 0.750 0.375 0.375\nSe 0.016 0.775 0.242\nSe 0.016 0.242 0.242\nSe 0.484 0.242 0.775\nSe 0.484 0.242 0.242\nSe 0.979 0.219 0.760\nSe 0.979 0.760 0.760\nSe 0.521 0.760 0.219\nSe 0.521 0.760 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2CuGe6.\nThe XRD pattern shows main peaks at: 8.2\u00b0(0.07), 25.3\u00b0(0.1), 27.3\u00b0(0.07), 33.5\u00b0(1.0), 36.8\u00b0(0.09), 37.6\u00b0(0.18), 43.1\u00b0(0.12), 44.1\u00b0(0.32), 44.8\u00b0(0.2), 56.9\u00b0(0.11), 64.1\u00b0(0.1), 64.6\u00b0(0.13), 74.2\u00b0(0.09), 75.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150450", "output": "10.91 10.91 4.11\n90 90 158\nTb 0.005 0.995 0.000\nTb 0.669 0.331 0.000\nCu 0.225 0.775 0.500\nGe 0.285 0.715 0.000\nGe 0.401 0.599 0.000\nGe 0.544 0.456 0.500\nGe 0.116 0.884 0.500\nGe 0.902 0.098 0.500\nGe 0.785 0.215 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyYAl2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.12), 24.7\u00b0(0.55), 35.3\u00b0(1.0), 41.6\u00b0(0.07), 43.5\u00b0(0.16), 50.7\u00b0(0.19), 57.2\u00b0(0.23), 63.3\u00b0(0.38), 74.6\u00b0(0.11), 79.9\u00b0(0.1), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79367", "output": "5.09 5.09 5.09\n60 60 60\nDy 0.250 0.250 0.250\nY 0.750 0.750 0.750\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiO2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.75), 23.8\u00b0(0.75), 27.7\u00b0(0.89), 32.3\u00b0(1.0), 35.3\u00b0(0.5), 36.9\u00b0(0.51), 43.0\u00b0(0.84), 43.7\u00b0(0.25), 48.8\u00b0(0.12), 50.4\u00b0(0.24), 52.5\u00b0(0.28), 53.9\u00b0(0.26), 57.1\u00b0(0.21), 58.5\u00b0(0.3), 61.7\u00b0(0.39), 62.8\u00b0(0.12), 67.2\u00b0(0.25), 74.6\u00b0(0.21), 79.8\u00b0(0.19), 82.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120898", "output": "4.14 3.22 3.73\n90 90 90\nBi 0.133 0.000 0.000\nO -0.367 0.000 0.308\nO -0.367 0.000 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbCr.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.47), 31.3\u00b0(0.41), 35.2\u00b0(0.6), 41.8\u00b0(1.0), 47.7\u00b0(0.14), 49.2\u00b0(0.38), 51.9\u00b0(0.09), 59.5\u00b0(0.23), 67.6\u00b0(0.21), 71.0\u00b0(0.15), 72.1\u00b0(0.11), 80.7\u00b0(0.09), 82.9\u00b0(0.09), 84.8\u00b0(0.09), 87.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67810", "output": "6.01 6.01 6.01\n154 154 35\nBe 0.990 0.990 -0.000\nNb 0.655 0.655 -0.000\nCr 0.355 0.355 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe XRD pattern shows main peaks at: 27.1\u00b0(1.0), 41.5\u00b0(0.17), 43.8\u00b0(0.05), 50.3\u00b0(0.16), 55.9\u00b0(0.07), 75.7\u00b0(0.07), 82.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62778", "output": "2.51 2.51 6.58\n90 90 119\nB 0.667 0.333 0.250\nB 0.333 0.667 0.750\nN 0.667 0.333 0.750\nN 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZrNi.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.25), 25.5\u00b0(0.14), 30.0\u00b0(1.0), 31.3\u00b0(0.52), 36.4\u00b0(0.13), 39.7\u00b0(0.07), 44.9\u00b0(0.06), 47.8\u00b0(0.36), 52.4\u00b0(0.32), 55.0\u00b0(0.06), 61.5\u00b0(0.12), 62.3\u00b0(0.24), 73.6\u00b0(0.22), 77.2\u00b0(0.05), 85.0\u00b0(0.07), 85.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64138", "output": "6.99 6.99 6.99\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nZr 0.000 0.000 0.000\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Zr.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.56), 17.4\u00b0(0.42), 23.1\u00b0(0.39), 29.7\u00b0(0.11), 30.6\u00b0(0.18), 33.5\u00b0(0.43), 34.6\u00b0(0.15), 35.4\u00b0(0.84), 37.9\u00b0(1.0), 38.5\u00b0(0.12), 46.8\u00b0(0.16), 47.3\u00b0(0.1), 49.3\u00b0(0.29), 56.2\u00b0(0.22), 59.3\u00b0(0.08), 61.6\u00b0(0.08), 63.2\u00b0(0.13), 64.9\u00b0(0.2), 68.1\u00b0(0.22), 73.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79160", "output": "6.58 3.01 5.10\n90 90 117\nMg 0.652 0.652 0.250\nMg 0.340 0.340 0.750\nMg 0.853 0.353 0.750\nZr 0.155 0.655 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBe2Si.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.1), 18.4\u00b0(1.0), 28.8\u00b0(0.32), 34.4\u00b0(0.78), 35.9\u00b0(0.18), 37.4\u00b0(0.31), 40.6\u00b0(0.5), 46.7\u00b0(0.31), 47.9\u00b0(0.14), 50.6\u00b0(0.25), 52.8\u00b0(0.1), 59.7\u00b0(0.07), 61.2\u00b0(0.25), 63.1\u00b0(0.06), 65.5\u00b0(0.11), 69.6\u00b0(0.09), 72.6\u00b0(0.08), 74.8\u00b0(0.14), 77.0\u00b0(0.06), 86.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67802", "output": "5.72 5.72 2.50\n90 90 114\nK 0.500 -0.000 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nSi -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2RuPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.12), 27.6\u00b0(0.35), 39.4\u00b0(1.0), 46.5\u00b0(0.06), 48.7\u00b0(0.1), 56.9\u00b0(0.17), 64.4\u00b0(0.15), 71.4\u00b0(0.34), 84.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41879", "output": "4.58 4.58 4.58\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nRu 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTi2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.3\u00b0(0.53), 47.3\u00b0(0.11), 51.3\u00b0(0.22), 58.6\u00b0(0.16), 62.3\u00b0(0.21), 68.9\u00b0(0.11), 78.8\u00b0(0.13), 81.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128754", "output": "5.45 5.45 2.71\n90 90 120\nK 0.000 0.000 0.000\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNbO2.\nThe XRD pattern shows main peaks at: 32.0\u00b0(0.43), 34.0\u00b0(1.0), 42.8\u00b0(0.49), 44.4\u00b0(0.11), 54.4\u00b0(0.36), 58.3\u00b0(0.25), 62.1\u00b0(0.15), 71.6\u00b0(0.15), 72.7\u00b0(0.21), 82.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186739", "output": "2.99 2.99 5.59\n90 90 90\nZr 0.500 0.500 0.525\nNb 0.000 -0.000 0.980\nO 0.000 -0.000 0.402\nO 0.500 0.500 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIn2O4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.74), 27.0\u00b0(0.07), 31.7\u00b0(1.0), 33.2\u00b0(0.42), 38.5\u00b0(0.48), 42.1\u00b0(0.13), 50.7\u00b0(0.4), 55.6\u00b0(0.52), 58.4\u00b0(0.15), 65.4\u00b0(0.11), 66.3\u00b0(0.21), 69.7\u00b0(0.08), 72.1\u00b0(0.07), 78.6\u00b0(0.19), 82.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153012", "output": "6.61 6.61 6.61\n119 119 90\nCa 0.000 0.000 0.000\nCa 0.750 0.250 0.500\nIn 0.375 0.625 0.250\nIn 0.375 0.125 0.750\nIn 0.875 0.625 0.250\nIn 0.375 0.625 0.750\nO 0.612 0.388 0.777\nO 0.612 0.835 0.223\nO 0.585 0.862 0.723\nO 0.138 0.862 0.277\nO 0.138 0.415 0.277\nO 0.138 0.862 0.723\nO 0.165 0.388 0.777\nO 0.612 0.388 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBe2P.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.78), 21.6\u00b0(0.38), 29.9\u00b0(0.35), 30.8\u00b0(0.62), 37.2\u00b0(1.0), 41.6\u00b0(0.2), 44.1\u00b0(0.34), 47.4\u00b0(0.11), 49.1\u00b0(0.32), 49.6\u00b0(0.09), 52.6\u00b0(0.25), 54.2\u00b0(0.15), 62.2\u00b0(0.23), 64.1\u00b0(0.1), 66.7\u00b0(0.08), 68.1\u00b0(0.12), 73.0\u00b0(0.16), 76.6\u00b0(0.25), 79.4\u00b0(0.12), 87.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67790", "output": "4.11 4.11 4.34\n90 90 90\nSr 0.500 0.500 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nP 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnHCl.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.28), 18.0\u00b0(0.23), 27.4\u00b0(1.0), 28.2\u00b0(0.14), 30.1\u00b0(0.25), 32.7\u00b0(0.1), 33.8\u00b0(0.28), 35.4\u00b0(0.08), 37.3\u00b0(0.13), 38.0\u00b0(0.07), 39.5\u00b0(0.2), 42.7\u00b0(0.23), 43.9\u00b0(0.14), 47.8\u00b0(0.09), 48.4\u00b0(0.07), 50.9\u00b0(0.08), 54.1\u00b0(0.09), 56.5\u00b0(0.21), 68.9\u00b0(0.06), 70.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118060", "output": "5.98 4.13 5.80\n90 113 90\nSn 0.662 0.750 0.757\nSn 0.338 0.250 0.243\nH 0.550 0.250 0.622\nH 0.450 0.750 0.378\nCl 0.239 0.750 0.774\nCl 0.761 0.250 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCu2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.42), 29.0\u00b0(0.1), 32.3\u00b0(0.33), 36.3\u00b0(1.0), 36.6\u00b0(0.59), 37.9\u00b0(0.05), 44.7\u00b0(0.07), 50.6\u00b0(0.18), 56.3\u00b0(0.15), 58.9\u00b0(0.11), 60.0\u00b0(0.26), 65.1\u00b0(0.1), 67.6\u00b0(0.13), 77.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119283", "output": "6.24 6.24 6.24\n125 125 80\nCa 0.750 0.250 0.500\nCa 0.000 0.000 0.000\nCu 0.875 0.625 0.250\nCu 0.375 0.625 0.750\nCu 0.375 0.125 0.750\nCu 0.375 0.625 0.250\nO 0.022 0.943 0.366\nO 0.057 0.422 0.078\nO 0.344 0.978 0.922\nO 0.172 0.594 0.866\nO 0.406 0.272 0.578\nO 0.693 0.828 0.422\nO 0.578 0.656 0.634\nO 0.728 0.307 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnF3.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.67), 24.7\u00b0(0.24), 26.3\u00b0(0.17), 26.8\u00b0(1.0), 29.7\u00b0(0.36), 30.6\u00b0(0.25), 36.8\u00b0(0.34), 37.3\u00b0(0.13), 40.1\u00b0(0.1), 41.7\u00b0(0.29), 44.3\u00b0(0.1), 45.2\u00b0(0.18), 46.5\u00b0(0.22), 47.5\u00b0(0.1), 51.9\u00b0(0.25), 55.3\u00b0(0.06), 58.2\u00b0(0.17), 59.2\u00b0(0.14), 60.6\u00b0(0.14), 68.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44780", "output": "3.52 9.93 7.22\n90 90 90\nLi 0.250 0.520 0.835\nLi 0.250 0.980 0.335\nLi 0.750 0.020 0.665\nLi 0.750 0.480 0.165\nMn 0.250 0.221 0.962\nMn 0.250 0.279 0.462\nMn 0.750 0.721 0.538\nMn 0.750 0.779 0.038\nF 0.750 0.652 0.270\nF 0.750 0.371 0.391\nF 0.750 0.848 0.770\nF 0.750 0.129 0.891\nF 0.250 0.871 0.109\nF 0.250 0.413 0.087\nF 0.250 0.629 0.609\nF 0.250 0.348 0.730\nF 0.750 0.587 0.913\nF 0.250 0.087 0.587\nF 0.250 0.152 0.230\nF 0.750 0.913 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBO2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.64), 26.4\u00b0(0.96), 33.8\u00b0(1.0), 37.7\u00b0(0.95), 42.0\u00b0(0.21), 43.4\u00b0(0.42), 50.3\u00b0(0.57), 54.4\u00b0(0.3), 57.8\u00b0(0.29), 58.8\u00b0(0.16), 61.5\u00b0(0.19), 65.6\u00b0(0.29), 71.1\u00b0(0.16), 71.5\u00b0(0.14), 77.3\u00b0(0.31), 80.6\u00b0(0.09), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114520", "output": "3.37 3.37 4.30\n90 90 90\nY 0.500 0.500 0.442\nB 0.000 0.000 0.966\nO 0.000 0.000 0.649\nO 0.500 0.500 0.953"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBaCl.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.88), 20.8\u00b0(0.07), 29.6\u00b0(1.0), 34.9\u00b0(0.47), 42.4\u00b0(0.16), 46.4\u00b0(0.22), 52.5\u00b0(0.36), 56.0\u00b0(0.17), 61.5\u00b0(0.1), 64.6\u00b0(0.17), 69.7\u00b0(0.15), 72.6\u00b0(0.06), 80.3\u00b0(0.09), 85.0\u00b0(0.16), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64565", "output": "6.04 6.04 6.04\n60 60 60\nK 0.500 0.500 0.500\nBa 0.750 0.750 0.750\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb6FeBi2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.08), 30.4\u00b0(1.0), 32.8\u00b0(0.88), 37.3\u00b0(0.33), 39.5\u00b0(0.36), 43.8\u00b0(0.21), 55.8\u00b0(0.27), 58.9\u00b0(0.17), 60.1\u00b0(0.23), 63.0\u00b0(0.23), 72.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90259", "output": "4.13 8.35 8.35\n119 90 90\nTb 0.000 0.010 0.761\nTb 0.000 0.241 0.222\nTb 0.000 0.780 0.992\nTb 0.500 0.616 0.597\nTb 0.500 0.010 0.386\nTb 0.500 0.404 0.992\nFe 0.500 0.010 0.992\nBi 0.000 0.343 0.658\nBi 0.000 0.677 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAgAu2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.06), 36.3\u00b0(1.0), 52.2\u00b0(0.17), 65.3\u00b0(0.33), 77.0\u00b0(0.12), 88.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80030", "output": "4.95 4.95 4.95\n60 60 60\nCe 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNiGe3.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.06), 24.9\u00b0(0.07), 30.0\u00b0(0.05), 33.3\u00b0(1.0), 36.3\u00b0(0.07), 37.3\u00b0(0.13), 39.9\u00b0(0.06), 42.7\u00b0(0.08), 43.6\u00b0(0.21), 44.1\u00b0(0.44), 49.2\u00b0(0.06), 56.2\u00b0(0.2), 63.8\u00b0(0.14), 64.2\u00b0(0.16), 74.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176087", "output": "4.10 4.11 11.03\n100 90 90\nTb 0.500 0.550 0.099\nTb 0.500 0.888 0.776\nNi 0.000 0.108 0.216\nNi -0.000 0.329 0.659\nGe 0.500 0.161 0.322\nGe 0.500 0.276 0.552\nGe 0.000 0.002 0.004\nGe -0.000 0.435 0.870\nGe -0.000 0.661 0.322\nGe -0.000 0.776 0.553"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsKr.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.6), 32.8\u00b0(0.19), 34.9\u00b0(1.0), 40.7\u00b0(0.21), 48.1\u00b0(0.08), 49.2\u00b0(0.35), 58.5\u00b0(0.14), 59.4\u00b0(0.06), 63.9\u00b0(0.22), 69.9\u00b0(0.11), 71.3\u00b0(0.11), 79.0\u00b0(0.11), 79.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128472", "output": "3.16 3.16 7.56\n90 90 119\nAs 0.333 0.667 0.250\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNiF5.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.21), 24.0\u00b0(0.98), 29.2\u00b0(1.0), 37.9\u00b0(0.07), 40.8\u00b0(0.55), 49.1\u00b0(0.34), 51.5\u00b0(0.36), 52.0\u00b0(0.29), 54.2\u00b0(0.25), 58.0\u00b0(0.42), 60.0\u00b0(0.13), 60.6\u00b0(0.15), 73.9\u00b0(0.2), 74.3\u00b0(0.16), 81.1\u00b0(0.1), 83.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104983", "output": "5.14 5.14 5.14\n139 106 87\nAl 0.500 0.500 -0.000\nNi 0.000 0.000 0.000\nF 0.800 0.500 0.300\nF 0.200 0.500 0.700\nF 0.258 0.258 -0.000\nF 0.742 0.742 0.000\nF 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoInPt.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.12), 26.8\u00b0(0.1), 33.1\u00b0(0.65), 35.8\u00b0(1.0), 40.9\u00b0(0.46), 43.2\u00b0(0.29), 47.3\u00b0(0.2), 49.7\u00b0(0.09), 55.5\u00b0(0.09), 60.8\u00b0(0.11), 64.3\u00b0(0.24), 66.2\u00b0(0.31), 76.1\u00b0(0.11), 80.3\u00b0(0.08), 83.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18034", "output": "7.64 7.64 3.85\n90 90 120\nHo 0.595 0.000 0.000\nHo 0.000 0.595 0.000\nHo 0.405 0.405 0.000\nIn 0.262 -0.000 0.500\nIn -0.000 0.262 0.500\nIn 0.738 0.738 0.500\nPt 0.000 0.000 0.000\nPt 0.667 0.333 0.500\nPt 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCo2Ge2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.15), 32.3\u00b0(0.33), 35.3\u00b0(1.0), 35.9\u00b0(0.07), 37.1\u00b0(0.97), 46.3\u00b0(0.62), 51.3\u00b0(0.35), 59.5\u00b0(0.42), 65.3\u00b0(0.19), 67.5\u00b0(0.18), 71.5\u00b0(0.24), 76.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55010", "output": "3.92 3.92 5.72\n110 110 90\nLu 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nGe 0.374 0.374 0.748\nGe 0.626 0.626 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2CoPtO6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.11), 20.6\u00b0(0.1), 25.8\u00b0(0.16), 30.8\u00b0(0.17), 33.1\u00b0(1.0), 34.2\u00b0(0.23), 39.6\u00b0(0.08), 42.8\u00b0(0.06), 46.7\u00b0(0.14), 48.3\u00b0(0.19), 51.8\u00b0(0.12), 56.3\u00b0(0.05), 58.3\u00b0(0.07), 60.5\u00b0(0.23), 63.2\u00b0(0.06), 69.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117355", "output": "5.80 5.25 9.20\n55 90 90\nHo 0.082 0.723 0.750\nHo 0.918 0.277 0.250\nHo 0.582 0.277 0.750\nHo 0.418 0.723 0.250\nCo 0.500 0.500 0.000\nCo 0.000 0.500 0.500\nPt 0.500 -0.000 0.500\nPt 0.000 0.000 0.000\nO 0.690 0.384 0.439\nO 0.310 0.616 0.561\nO 0.689 0.761 0.059\nO 0.311 0.239 0.941\nO 0.189 0.239 0.441\nO 0.551 0.125 0.246\nO 0.051 0.875 0.254\nO 0.949 0.125 0.746\nO 0.810 0.384 0.939\nO 0.449 0.875 0.754\nO 0.811 0.761 0.559\nO 0.190 0.616 0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNi3B2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.35), 29.3\u00b0(0.09), 30.5\u00b0(0.25), 37.3\u00b0(0.32), 42.8\u00b0(1.0), 46.6\u00b0(0.29), 48.5\u00b0(0.22), 53.4\u00b0(0.37), 56.3\u00b0(0.15), 66.6\u00b0(0.11), 73.2\u00b0(0.11), 78.3\u00b0(0.16), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54972", "output": "4.88 4.88 8.79\n90 90 120\nMg 0.000 0.000 0.500\nMg 0.000 0.000 0.833\nMg 0.000 0.000 0.167\nNi 0.000 0.500 0.333\nNi 0.500 0.500 0.376\nNi 0.000 0.500 0.043\nNi 0.500 0.500 0.957\nNi 0.500 0.000 0.000\nNi 0.500 0.000 0.291\nNi 0.500 0.000 0.709\nNi 0.000 0.500 0.624\nNi 0.500 0.500 0.667\nB 0.389 0.779 0.500\nB 0.779 0.389 0.833\nB 0.611 0.389 0.167\nB 0.389 0.611 0.167\nB 0.611 0.221 0.500\nB 0.221 0.611 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 41.6\u00b0(0.2), 51.7\u00b0(0.37), 60.3\u00b0(0.06), 68.4\u00b0(0.12), 83.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150186", "output": "4.34 4.34 17.06\n90 90 90\nCa 0.500 1.000 0.063\nCa 0.500 0.000 0.563\nCa 0.500 1.000 0.313\nCa 0.500 0.000 0.813\nCa 0.000 0.500 0.187\nCa 1.000 0.500 0.687\nCa 1.000 0.500 0.937\nCa 0.000 0.500 0.437"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Ge2Ru.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.16), 25.2\u00b0(0.11), 26.3\u00b0(0.12), 31.6\u00b0(1.0), 32.4\u00b0(0.91), 32.8\u00b0(0.73), 33.4\u00b0(0.11), 35.0\u00b0(0.63), 36.6\u00b0(0.17), 37.8\u00b0(0.27), 38.7\u00b0(0.35), 39.3\u00b0(0.62), 41.4\u00b0(0.62), 42.5\u00b0(0.11), 52.4\u00b0(0.11), 53.0\u00b0(0.18), 53.5\u00b0(0.11), 57.3\u00b0(0.16), 58.0\u00b0(0.19), 61.2\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110507", "output": "6.06 6.06 10.73\n62 62 42\nPr 0.004 0.004 0.326\nPr 0.996 0.996 0.674\nPr 0.815 0.815 0.108\nPr 0.185 0.185 0.892\nGe 0.657 0.657 0.430\nGe 0.343 0.343 0.570\nGe 0.504 0.504 0.129\nGe 0.496 0.496 0.871\nRu 0.723 0.723 0.623\nRu 0.277 0.277 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHoO3.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 34.9\u00b0(0.95), 43.1\u00b0(0.64), 50.2\u00b0(0.33), 56.6\u00b0(0.42), 62.6\u00b0(0.37), 73.7\u00b0(0.19), 79.0\u00b0(0.2), 84.2\u00b0(0.15), 89.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39340", "output": "3.63 3.63 3.63\n90 90 90\nLi 0.500 0.500 0.500\nHo 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoGa5Ru.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.31), 32.1\u00b0(0.29), 33.3\u00b0(0.18), 39.5\u00b0(1.0), 41.9\u00b0(0.52), 47.1\u00b0(0.06), 53.2\u00b0(0.05), 54.6\u00b0(0.08), 58.8\u00b0(0.13), 60.8\u00b0(0.16), 61.9\u00b0(0.06), 69.9\u00b0(0.08), 74.9\u00b0(0.32), 75.8\u00b0(0.08), 85.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162932", "output": "4.31 4.31 6.88\n90 90 90\nGa 0.500 0.500 -0.000\nGa 0.500 0.000 0.304\nGa -0.000 0.500 0.304\nGa 0.500 -0.000 0.696\nGa 0.000 0.500 0.696\nHo 0.000 -0.000 -0.000\nRu 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ZrBi.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.08), 29.7\u00b0(1.0), 34.9\u00b0(0.05), 42.5\u00b0(0.18), 52.7\u00b0(0.37), 61.6\u00b0(0.13), 69.9\u00b0(0.16), 85.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68949", "output": "6.02 6.02 6.02\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nZr 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2GeP.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.05), 23.5\u00b0(0.07), 33.5\u00b0(1.0), 48.2\u00b0(0.18), 60.0\u00b0(0.37), 70.5\u00b0(0.12), 80.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181520", "output": "5.34 5.34 5.34\n60 60 60\nSr 0.750 0.750 0.750\nSr 0.250 0.250 0.250\nGe 0.000 0.000 -0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAu.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.36), 39.8\u00b0(1.0), 49.3\u00b0(0.11), 57.5\u00b0(0.17), 65.1\u00b0(0.16), 72.2\u00b0(0.34), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16803", "output": "3.20 3.20 3.20\n90 90 90\nMn 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3Ir.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.4), 35.2\u00b0(0.33), 43.5\u00b0(1.0), 50.6\u00b0(0.5), 57.1\u00b0(0.18), 63.1\u00b0(0.12), 74.4\u00b0(0.31), 79.8\u00b0(0.09), 85.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109513", "output": "3.61 3.61 3.61\n90 90 90\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.500 0.500 0.000\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiS.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.13), 23.7\u00b0(0.32), 24.6\u00b0(0.11), 28.8\u00b0(0.78), 31.4\u00b0(0.13), 32.1\u00b0(1.0), 37.3\u00b0(0.05), 38.2\u00b0(0.18), 41.1\u00b0(0.31), 48.0\u00b0(0.1), 53.1\u00b0(0.46), 54.9\u00b0(0.15), 56.7\u00b0(0.06), 59.1\u00b0(0.08), 59.6\u00b0(0.11), 67.5\u00b0(0.13), 69.3\u00b0(0.1), 70.9\u00b0(0.14), 83.9\u00b0(0.12), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2853", "output": "4.39 4.39 7.23\n90 90 90\nRb 0.500 0.000 0.657\nRb 0.000 0.500 0.343\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nS 0.500 0.000 0.176\nS 0.000 0.500 0.824"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNb2Mo.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.06), 39.3\u00b0(1.0), 56.6\u00b0(0.14), 71.1\u00b0(0.27), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190967", "output": "3.23 4.60 4.60\n90 90 90\nMo 0.500 0.500 0.500\nNb -0.000 0.000 0.500\nNb -0.000 0.500 -0.000\nTi 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5CuPb3.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.21), 30.0\u00b0(0.14), 33.0\u00b0(0.98), 33.5\u00b0(1.0), 34.1\u00b0(0.72), 43.6\u00b0(0.24), 48.6\u00b0(0.25), 51.6\u00b0(0.27), 52.4\u00b0(0.12), 55.7\u00b0(0.13), 59.6\u00b0(0.1), 60.7\u00b0(0.09), 65.6\u00b0(0.15), 67.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168680", "output": "6.60 9.11 9.11\n120 90 90\nHo 0.750 0.746 0.746\nHo 0.250 0.254 0.254\nHo 0.750 0.000 0.254\nHo 0.250 -0.000 0.746\nHo 0.750 0.254 0.000\nHo 0.250 0.746 -0.000\nHo 0.000 0.667 0.333\nHo -0.000 0.333 0.667\nHo 0.500 0.333 0.667\nHo 0.500 0.667 0.333\nCu 0.000 0.000 -0.000\nCu 0.500 0.000 -0.000\nPb 0.750 0.389 0.389\nPb 0.250 0.611 0.611\nPb 0.750 -0.000 0.611\nPb 0.250 0.000 0.389\nPb 0.750 0.611 -0.000\nPb 0.250 0.389 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Co2O5.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.1), 32.1\u00b0(1.0), 33.5\u00b0(0.61), 40.2\u00b0(0.12), 40.6\u00b0(0.16), 44.0\u00b0(0.19), 48.1\u00b0(0.31), 56.4\u00b0(0.17), 59.0\u00b0(0.29), 67.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111182", "output": "5.35 5.36 9.06\n107 107 89\nSr 0.380 0.884 0.780\nSr 0.100 0.605 0.220\nSr 0.880 0.395 0.780\nSr 0.600 0.116 0.220\nCo 0.278 0.181 0.500\nCo 0.990 -0.000 -0.000\nCo 0.778 0.819 0.500\nCo 0.490 0.500 -0.000\nO 0.739 0.249 0.996\nO 0.838 0.838 0.713\nO 0.243 0.753 0.004\nO 0.743 0.751 0.004\nO 0.338 0.375 0.713\nO 0.118 0.870 0.500\nO 0.625 0.625 0.287\nO 0.618 0.130 0.500\nO 0.125 0.162 0.287\nO 0.239 0.247 0.996"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAg3.\nThe XRD pattern shows main peaks at: 35.8\u00b0(1.0), 41.6\u00b0(0.45), 60.2\u00b0(0.32), 72.1\u00b0(0.35), 75.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123325", "output": "4.35 4.35 4.35\n90 90 90\nEr 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmIn3.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 38.5\u00b0(0.52), 55.6\u00b0(0.32), 66.3\u00b0(0.37), 69.6\u00b0(0.12), 82.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17571", "output": "4.68 4.68 4.68\n90 90 90\nSm 0.000 0.000 0.000\nIn 0.500 0.000 0.500\nIn 0.000 0.500 0.500\nIn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CdIn.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.26), 33.2\u00b0(1.0), 41.0\u00b0(0.08), 47.7\u00b0(0.17), 53.7\u00b0(0.1), 59.4\u00b0(0.31), 69.7\u00b0(0.1), 79.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38838", "output": "5.39 5.39 5.39\n60 60 59\nCa 0.500 0.500 0.500\nCa -0.000 -0.000 -0.000\nCd 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMg.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.72), 23.6\u00b0(0.9), 29.7\u00b0(0.44), 33.8\u00b0(0.4), 35.2\u00b0(0.49), 36.5\u00b0(0.84), 38.3\u00b0(1.0), 38.8\u00b0(0.15), 46.7\u00b0(0.26), 47.8\u00b0(0.44), 49.6\u00b0(0.28), 58.0\u00b0(0.2), 61.7\u00b0(0.1), 64.0\u00b0(0.17), 65.2\u00b0(0.2), 67.0\u00b0(0.12), 69.7\u00b0(0.25), 72.1\u00b0(0.14), 73.1\u00b0(0.11), 73.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80501", "output": "5.10 3.01 5.62\n90 90 90\nHf 0.750 0.000 0.148\nHf 0.250 0.000 0.852\nMg 0.250 0.500 0.344\nMg 0.750 0.500 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnF2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.33), 27.1\u00b0(1.0), 34.1\u00b0(0.48), 35.0\u00b0(0.13), 38.2\u00b0(0.05), 42.9\u00b0(0.33), 45.6\u00b0(0.21), 49.0\u00b0(0.16), 52.1\u00b0(0.08), 55.9\u00b0(0.15), 56.9\u00b0(0.24), 57.8\u00b0(0.07), 63.5\u00b0(0.07), 69.1\u00b0(0.11), 76.6\u00b0(0.06), 77.4\u00b0(0.06), 78.3\u00b0(0.05), 79.1\u00b0(0.06), 81.9\u00b0(0.07), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115574", "output": "3.72 3.72 7.06\n90 90 90\nBa 0.500 0.500 0.483\nSn 0.000 0.000 0.918\nF 0.000 0.000 0.464\nF 0.500 0.500 0.144"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgGeS4.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.14), 18.0\u00b0(0.23), 19.4\u00b0(0.16), 22.5\u00b0(0.13), 26.6\u00b0(0.64), 27.0\u00b0(0.25), 28.0\u00b0(0.65), 29.4\u00b0(0.14), 30.1\u00b0(1.0), 30.5\u00b0(0.51), 33.3\u00b0(0.13), 39.0\u00b0(0.29), 46.7\u00b0(0.24), 47.5\u00b0(0.46), 50.9\u00b0(0.51), 55.3\u00b0(0.19), 56.0\u00b0(0.33), 56.8\u00b0(0.19), 71.7\u00b0(0.18), 78.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154688", "output": "6.38 6.60 7.79\n90 90 90\nCu 0.478 0.830 0.251\nCu 0.978 0.170 0.249\nCu 0.978 0.170 0.751\nCu 0.478 0.830 0.749\nHg 0.473 0.346 0.000\nHg 0.973 0.654 0.500\nGe 0.982 0.677 0.000\nGe 0.482 0.323 0.500\nS 0.117 0.846 0.230\nS 0.617 0.154 0.270\nS 0.617 0.154 0.730\nS 0.117 0.846 0.770\nS 0.625 0.712 0.000\nS 0.125 0.288 0.500\nS 0.068 0.341 0.000\nS 0.568 0.659 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThFeNi4.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.15), 22.3\u00b0(0.12), 30.6\u00b0(0.77), 36.3\u00b0(0.37), 42.2\u00b0(0.41), 43.0\u00b0(1.0), 45.4\u00b0(0.24), 59.5\u00b0(0.18), 61.8\u00b0(0.2), 63.7\u00b0(0.23), 70.0\u00b0(0.23), 77.1\u00b0(0.14), 82.3\u00b0(0.14), 83.2\u00b0(0.07), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105383", "output": "4.95 4.95 3.99\n90 90 120\nTh 0.667 0.333 0.000\nFe 0.000 0.000 0.000\nNi 0.333 0.667 0.000\nNi 0.667 0.834 0.500\nNi 0.166 0.333 0.500\nNi 0.166 0.834 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InPd.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 55.6\u00b0(0.17), 69.7\u00b0(0.34), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129523", "output": "3.30 3.30 3.30\n90 90 90\nIn 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPtF6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.12), 21.6\u00b0(0.28), 24.3\u00b0(1.0), 33.1\u00b0(0.4), 36.1\u00b0(0.21), 41.2\u00b0(0.16), 44.0\u00b0(0.19), 49.8\u00b0(0.14), 54.0\u00b0(0.31), 57.0\u00b0(0.09), 58.2\u00b0(0.17), 63.0\u00b0(0.13), 65.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2748", "output": "5.46 5.46 5.46\n54 54 54\nZn 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nF 0.403 0.086 0.758\nF 0.086 0.758 0.403\nF 0.242 0.597 0.914\nF 0.914 0.242 0.597\nF 0.597 0.914 0.242\nF 0.758 0.403 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnV2O6.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 35.0\u00b0(0.13), 36.3\u00b0(0.25), 37.6\u00b0(0.07), 44.0\u00b0(0.54), 62.6\u00b0(0.15), 64.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163832", "output": "15.58 9.86 9.86\n16 16 16\nLi 0.167 0.500 0.500\nLi 0.481 0.515 0.515\nLi 0.852 0.485 0.485\nMn 0.667 0.000 -0.000\nV 0.985 0.010 0.010\nV 0.348 0.990 0.990\nO 0.224 0.273 0.273\nO 0.588 0.249 0.249\nO 0.110 0.727 0.727\nO 0.939 0.242 0.242\nO 0.394 0.758 0.758\nO 0.745 0.751 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CO2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.77), 25.8\u00b0(0.34), 35.7\u00b0(0.28), 38.1\u00b0(0.4), 39.2\u00b0(0.07), 44.6\u00b0(1.0), 54.0\u00b0(0.09), 64.2\u00b0(0.25), 65.6\u00b0(0.29), 70.4\u00b0(0.09), 77.8\u00b0(0.07), 81.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182696", "output": "2.90 2.90 6.90\n90 90 120\nV 0.667 0.333 0.173\nV 0.333 0.667 0.827\nC 0.000 0.000 -0.000\nO 0.667 0.333 0.680\nO 0.333 0.667 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBiO3.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.05), 30.4\u00b0(1.0), 37.4\u00b0(0.07), 43.5\u00b0(0.28), 54.0\u00b0(0.41), 63.2\u00b0(0.17), 71.7\u00b0(0.17), 79.9\u00b0(0.06), 87.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92386", "output": "4.16 4.16 4.16\n90 90 90\nIn 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nO 0.500 0.000 0.000\nO 0.000 0.000 0.500\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er6InCo2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.08), 28.8\u00b0(0.12), 29.8\u00b0(0.14), 30.6\u00b0(0.18), 32.7\u00b0(1.0), 34.9\u00b0(0.28), 35.2\u00b0(0.34), 35.7\u00b0(0.25), 36.5\u00b0(0.15), 38.1\u00b0(0.11), 39.0\u00b0(0.17), 40.2\u00b0(0.1), 41.4\u00b0(0.09), 54.5\u00b0(0.07), 55.0\u00b0(0.09), 57.3\u00b0(0.17), 61.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119110", "output": "8.23 8.23 8.23\n111 110 106\nEr 0.188 0.288 0.476\nEr 0.980 0.768 0.212\nEr 0.020 0.232 0.788\nEr 0.556 0.768 0.788\nEr 0.684 0.988 0.303\nEr 0.316 0.012 0.697\nEr 0.444 0.232 0.212\nEr 0.316 0.619 0.303\nEr 0.812 0.288 0.100\nEr 0.188 0.712 0.900\nEr 0.812 0.712 0.524\nEr 0.684 0.381 0.697\nIn 0.500 0.500 0.000\nIn 0.000 0.000 0.000\nCo 0.374 -0.000 0.374\nCo 0.113 0.613 0.500\nCo 0.887 0.387 0.500\nCo 0.626 0.000 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3BrO4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.18), 23.1\u00b0(0.13), 24.4\u00b0(0.08), 27.5\u00b0(0.65), 31.7\u00b0(1.0), 32.7\u00b0(0.55), 34.3\u00b0(0.48), 35.3\u00b0(0.15), 38.4\u00b0(0.19), 44.5\u00b0(0.36), 47.1\u00b0(0.07), 50.6\u00b0(0.14), 53.1\u00b0(0.21), 55.0\u00b0(0.44), 57.3\u00b0(0.23), 60.2\u00b0(0.22), 61.9\u00b0(0.06), 72.0\u00b0(0.08), 73.9\u00b0(0.08), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57561", "output": "4.07 6.22 11.65\n90 90 109\nY 0.685 0.370 0.103\nY 0.315 0.630 0.897\nY 0.315 0.630 0.603\nY 0.685 0.370 0.397\nY 0.381 0.763 0.250\nY 0.619 0.237 0.750\nBr 0.000 0.000 0.000\nBr 0.000 0.000 0.500\nO 0.808 0.617 0.250\nO 0.730 0.461 0.589\nO 0.730 0.461 0.911\nO 0.192 0.383 0.750\nO 0.270 0.539 0.411\nO 0.566 0.132 0.250\nO 0.434 0.868 0.750\nO 0.270 0.539 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa.\nThe XRD pattern shows main peaks at: 31.9\u00b0(0.69), 35.9\u00b0(1.0), 45.7\u00b0(0.27), 57.3\u00b0(0.07), 59.5\u00b0(0.46), 66.6\u00b0(0.09), 67.1\u00b0(0.16), 75.8\u00b0(0.12), 76.2\u00b0(0.12), 78.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14807", "output": "3.24 3.24 3.24\n104 104 120\nPa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li9Co2O8.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.53), 23.5\u00b0(0.94), 23.8\u00b0(1.0), 28.3\u00b0(0.48), 34.0\u00b0(0.28), 34.5\u00b0(0.33), 36.7\u00b0(0.17), 37.4\u00b0(0.4), 43.2\u00b0(0.07), 43.7\u00b0(0.12), 45.3\u00b0(0.1), 47.1\u00b0(0.19), 47.7\u00b0(0.19), 48.8\u00b0(0.1), 56.2\u00b0(0.11), 57.2\u00b0(0.22), 58.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122339", "output": "6.31 6.31 4.69\n89 89 89\nLi 0.933 0.067 0.500\nLi 0.759 0.747 0.440\nLi 0.728 0.721 0.936\nLi 0.540 0.460 0.500\nLi 0.466 0.958 0.996\nLi 0.279 0.272 0.064\nLi 0.253 0.241 0.560\nLi 0.042 0.534 0.004\nLi 0.030 0.970 -0.000\nCo 0.248 0.752 0.500\nCo 0.746 0.254 -0.000\nO -0.007 0.768 0.715\nO 0.760 0.498 0.207\nO 0.752 0.985 0.181\nO 0.499 0.743 0.692\nO 0.502 0.240 0.793\nO 0.257 0.501 0.308\nO 0.232 0.007 0.285\nO 0.015 0.248 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbHCl.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.09), 27.3\u00b0(1.0), 33.7\u00b0(0.7), 36.2\u00b0(0.57), 41.0\u00b0(0.06), 43.7\u00b0(0.36), 47.9\u00b0(0.13), 48.3\u00b0(0.25), 54.1\u00b0(0.11), 56.4\u00b0(0.36), 61.3\u00b0(0.22), 61.9\u00b0(0.21), 65.2\u00b0(0.07), 70.4\u00b0(0.09), 70.8\u00b0(0.08), 77.3\u00b0(0.1), 80.7\u00b0(0.12), 81.7\u00b0(0.2), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172961", "output": "3.77 3.77 6.60\n90 90 90\nYb 0.750 0.750 0.803\nYb 0.250 0.250 0.197\nH 0.750 0.250 0.000\nH 0.250 0.750 0.000\nCl 0.750 0.750 0.349\nCl 0.250 0.250 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPdO3.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.51), 31.6\u00b0(1.0), 45.3\u00b0(0.38), 51.0\u00b0(0.21), 56.3\u00b0(0.34), 66.0\u00b0(0.21), 70.5\u00b0(0.07), 75.0\u00b0(0.15), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39140", "output": "4.01 4.01 4.01\n90 90 90\nK 0.000 0.000 0.000\nPd 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CClO.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.22), 22.0\u00b0(0.99), 32.5\u00b0(1.0), 33.2\u00b0(0.12), 34.4\u00b0(0.06), 39.6\u00b0(0.73), 46.7\u00b0(0.27), 47.2\u00b0(0.14), 52.1\u00b0(0.27), 56.4\u00b0(0.07), 58.5\u00b0(0.07), 67.0\u00b0(0.11), 68.1\u00b0(0.08), 72.5\u00b0(0.09), 76.5\u00b0(0.08), 77.5\u00b0(0.1), 81.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117879", "output": "2.75 2.75 8.10\n90 90 90\nC 0.000 0.000 0.158\nCl 0.000 0.000 0.604\nO 0.000 0.000 0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InW.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.23), 22.2\u00b0(1.0), 32.6\u00b0(0.74), 34.5\u00b0(0.06), 39.8\u00b0(0.98), 45.3\u00b0(0.17), 46.7\u00b0(0.32), 52.3\u00b0(0.41), 56.9\u00b0(0.32), 67.1\u00b0(0.21), 68.2\u00b0(0.1), 72.7\u00b0(0.14), 77.7\u00b0(0.12), 82.0\u00b0(0.25), 85.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71606", "output": "2.75 2.75 8.01\n90 90 90\nBe 0.000 0.000 0.710\nBe 0.000 0.000 0.290\nIn 0.500 0.500 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBrO2.\nThe XRD pattern shows main peaks at: 9.4\u00b0(1.0), 19.0\u00b0(0.05), 28.6\u00b0(0.55), 32.6\u00b0(0.74), 38.5\u00b0(0.12), 39.9\u00b0(0.19), 40.8\u00b0(0.14), 42.9\u00b0(0.15), 43.6\u00b0(0.07), 46.5\u00b0(0.25), 47.7\u00b0(0.29), 49.1\u00b0(0.14), 51.4\u00b0(0.07), 53.2\u00b0(0.07), 57.8\u00b0(0.18), 64.1\u00b0(0.06), 67.2\u00b0(0.08), 71.8\u00b0(0.08), 80.3\u00b0(0.05), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36826", "output": "4.22 3.71 9.53\n90 100 90\nAg 0.815 0.750 0.145\nAg 0.185 0.250 0.855\nBr 0.679 0.750 0.839\nBr 0.321 0.250 0.161\nO 0.198 0.750 0.477\nO 0.084 0.250 0.592\nO 0.916 0.750 0.408\nO 0.802 0.250 0.523"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4NaBi.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.26), 17.1\u00b0(0.13), 24.3\u00b0(0.21), 28.5\u00b0(1.0), 29.8\u00b0(0.47), 34.6\u00b0(0.07), 37.8\u00b0(0.06), 38.8\u00b0(0.09), 42.7\u00b0(0.1), 45.4\u00b0(0.38), 49.7\u00b0(0.33), 52.2\u00b0(0.06), 58.3\u00b0(0.13), 59.1\u00b0(0.22), 67.6\u00b0(0.05), 69.6\u00b0(0.26), 73.0\u00b0(0.05), 80.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64664", "output": "7.33 7.33 7.33\n60 60 60\nBa 0.131 0.623 0.623\nBa 0.623 0.623 0.623\nBa 0.623 0.131 0.623\nBa 0.623 0.623 0.131\nNa 0.000 0.000 0.000\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2FeNi.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.24), 31.6\u00b0(0.12), 44.2\u00b0(0.54), 44.7\u00b0(1.0), 55.3\u00b0(0.08), 64.2\u00b0(0.17), 66.0\u00b0(0.08), 81.7\u00b0(0.32), 82.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173046", "output": "2.90 2.90 5.66\n90 90 90\nAl 0.000 0.000 0.991\nAl -0.000 -0.000 0.509\nFe 0.500 0.500 0.750\nNi 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Y.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.38), 23.8\u00b0(1.0), 27.4\u00b0(0.45), 31.8\u00b0(0.11), 35.9\u00b0(0.11), 36.6\u00b0(0.48), 39.4\u00b0(0.08), 45.7\u00b0(0.2), 46.3\u00b0(0.28), 48.5\u00b0(0.09), 56.6\u00b0(0.09), 57.6\u00b0(0.08), 61.8\u00b0(0.08), 65.0\u00b0(0.08), 68.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99802", "output": "6.51 6.51 5.00\n90 90 120\nLi 0.152 0.305 0.250\nLi 0.695 0.848 0.250\nLi 0.152 0.848 0.250\nLi 0.848 0.695 0.750\nLi 0.305 0.152 0.750\nLi 0.848 0.152 0.750\nY 0.333 0.667 0.750\nY 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnSi2O7.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.2), 19.1\u00b0(0.7), 24.6\u00b0(0.81), 25.3\u00b0(0.39), 26.6\u00b0(0.12), 33.1\u00b0(0.22), 35.5\u00b0(0.95), 36.1\u00b0(1.0), 40.3\u00b0(0.06), 42.8\u00b0(0.06), 44.7\u00b0(0.08), 58.7\u00b0(0.31), 60.7\u00b0(0.42), 62.4\u00b0(0.14), 69.7\u00b0(0.11), 71.0\u00b0(0.08), 74.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47515", "output": "4.51 5.25 6.85\n79 90 64\nLi 0.166 0.701 0.438\nLi 0.718 0.576 0.149\nLi 0.294 0.424 0.851\nLi 0.867 0.299 0.562\nMn 0.999 0.000 -0.000\nSi 0.568 0.847 0.709\nSi 0.415 0.153 0.291\nO 0.343 0.892 0.231\nO 0.864 0.724 0.890\nO 0.497 0.588 0.655\nO 0.085 0.412 0.345\nO 0.588 0.276 0.110\nO 0.235 0.108 0.769\nO 0.689 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2ScInN.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.06), 27.2\u00b0(0.11), 33.1\u00b0(1.0), 37.5\u00b0(0.4), 40.1\u00b0(0.17), 54.1\u00b0(0.14), 56.1\u00b0(0.24), 64.9\u00b0(0.27), 68.4\u00b0(0.11), 69.4\u00b0(0.11), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192866", "output": "4.79 4.79 4.50\n90 90 90\nY 0.000 0.500 0.000\nY 0.500 0.000 -0.000\nSc -0.000 0.000 0.500\nN -0.000 0.000 -0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Ti3NiO8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.65), 21.2\u00b0(0.42), 30.3\u00b0(0.39), 35.5\u00b0(1.0), 43.2\u00b0(0.4), 57.4\u00b0(0.22), 62.5\u00b0(0.34), 63.1\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43417", "output": "5.89 5.89 5.89\n60 60 60\nLi 0.120 0.120 0.120\nLi 0.500 0.500 0.500\nTi 0.007 0.499 0.499\nTi 0.499 0.007 0.499\nTi 0.499 0.499 0.007\nNi 0.883 0.883 0.883\nO 0.259 0.259 0.259\nO 0.252 0.252 0.712\nO 0.252 0.712 0.252\nO 0.712 0.252 0.252\nO 0.281 0.747 0.747\nO 0.747 0.281 0.747\nO 0.747 0.747 0.281\nO 0.742 0.742 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdCl4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.28), 20.5\u00b0(1.0), 25.9\u00b0(0.25), 33.8\u00b0(0.2), 36.9\u00b0(0.53), 38.0\u00b0(0.24), 41.7\u00b0(0.14), 42.6\u00b0(0.29), 46.5\u00b0(0.1), 50.9\u00b0(0.13), 51.8\u00b0(0.09), 53.2\u00b0(0.17), 54.0\u00b0(0.32), 57.6\u00b0(0.06), 65.3\u00b0(0.09), 67.2\u00b0(0.16), 78.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184802", "output": "4.87 4.87 5.86\n114 114 90\nPd -0.000 -0.000 -0.000\nCl 0.242 0.242 0.484\nCl 0.758 0.758 0.516\nCl -0.000 0.500 -0.000\nCl 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsRh3.\nThe XRD pattern shows main peaks at: 40.4\u00b0(1.0), 47.1\u00b0(0.48), 68.7\u00b0(0.32), 82.9\u00b0(0.41), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126542", "output": "3.86 3.86 3.86\n90 90 90\nAs 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaS2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.29), 24.4\u00b0(1.0), 31.2\u00b0(0.45), 32.4\u00b0(0.17), 33.1\u00b0(0.23), 38.2\u00b0(0.72), 39.4\u00b0(0.44), 44.7\u00b0(0.36), 49.4\u00b0(0.07), 50.1\u00b0(0.13), 51.6\u00b0(0.29), 56.3\u00b0(0.12), 60.3\u00b0(0.11), 61.1\u00b0(0.26), 64.3\u00b0(0.07), 65.0\u00b0(0.16), 73.9\u00b0(0.07), 78.0\u00b0(0.26), 78.8\u00b0(0.06), 87.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85192", "output": "4.05 4.05 8.29\n90 90 90\nLa 0.750 0.750 0.724\nLa 0.250 0.250 0.276\nS 0.750 0.750 0.365\nS 0.250 0.250 0.635\nS 0.750 0.250 0.000\nS 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSbO3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.38), 33.9\u00b0(1.0), 41.9\u00b0(0.38), 48.7\u00b0(0.37), 54.9\u00b0(0.17), 60.7\u00b0(0.38), 71.4\u00b0(0.21), 76.4\u00b0(0.08), 81.4\u00b0(0.17), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183409", "output": "3.74 3.74 3.74\n90 90 90\nSi 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlF2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.4), 32.0\u00b0(0.26), 33.6\u00b0(0.23), 38.8\u00b0(1.0), 42.5\u00b0(0.12), 43.8\u00b0(0.29), 52.3\u00b0(0.25), 56.1\u00b0(0.28), 59.1\u00b0(0.33), 66.0\u00b0(0.08), 67.0\u00b0(0.11), 73.7\u00b0(0.09), 83.3\u00b0(0.08), 85.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139135", "output": "3.28 3.28 5.33\n90 90 90\nNa 0.500 0.500 0.535\nAl 0.000 0.000 0.013\nF 0.000 0.000 0.354\nF 0.500 0.500 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdKr.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.39), 32.8\u00b0(0.25), 36.4\u00b0(1.0), 45.5\u00b0(0.19), 58.3\u00b0(0.28), 67.6\u00b0(0.23), 70.9\u00b0(0.14), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127848", "output": "3.15 3.15 5.83\n90 90 120\nPd 0.333 0.667 0.250\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFeI3.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.26), 11.1\u00b0(0.32), 14.5\u00b0(0.18), 26.4\u00b0(0.09), 27.7\u00b0(0.17), 28.5\u00b0(0.21), 29.4\u00b0(1.0), 30.1\u00b0(0.09), 31.0\u00b0(0.44), 36.0\u00b0(0.07), 36.8\u00b0(0.07), 37.6\u00b0(0.09), 42.6\u00b0(0.2), 44.8\u00b0(0.23), 45.4\u00b0(0.11), 47.3\u00b0(0.16), 54.4\u00b0(0.13), 55.9\u00b0(0.08), 73.1\u00b0(0.07), 74.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144849", "output": "4.04 9.60 15.92\n90 90 90\nK 0.750 0.565 0.172\nK 0.250 0.435 0.828\nK 0.750 0.065 0.328\nK 0.250 0.935 0.672\nFe 0.750 0.849 0.950\nFe 0.250 0.151 0.050\nFe 0.750 0.349 0.550\nFe 0.250 0.651 0.450\nI 0.250 0.272 0.203\nI 0.750 0.728 0.797\nI 0.750 0.819 0.501\nI 0.250 0.181 0.499\nI 0.750 0.319 0.999\nI 0.750 0.484 0.408\nI 0.750 0.984 0.092\nI 0.250 0.016 0.908\nI 0.750 0.228 0.703\nI 0.250 0.516 0.592\nI 0.250 0.681 0.001\nI 0.250 0.772 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Cr3NiO8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 36.2\u00b0(0.38), 37.8\u00b0(0.15), 44.0\u00b0(0.78), 48.2\u00b0(0.12), 58.2\u00b0(0.14), 63.9\u00b0(0.35), 67.2\u00b0(0.12), 80.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147147", "output": "5.04 5.82 5.83\n59 90 73\nLi 0.007 0.996 0.002\nLi 0.993 0.004 0.498\nLi 0.500 0.000 0.250\nLi 0.500 0.000 0.750\nCr 1.000 0.500 0.003\nCr -0.000 0.500 0.497\nCr 0.500 0.500 0.750\nNi 0.500 0.500 0.250\nO 0.228 0.269 0.365\nO 0.244 0.273 0.863\nO 0.749 0.273 0.103\nO 0.251 0.727 0.397\nO 0.251 0.727 0.876\nO 0.772 0.731 0.135\nO 0.749 0.273 0.624\nO 0.756 0.727 0.637"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InPt.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.45), 30.4\u00b0(0.14), 32.8\u00b0(1.0), 41.4\u00b0(0.39), 42.4\u00b0(0.46), 44.3\u00b0(0.14), 46.2\u00b0(0.11), 52.2\u00b0(0.13), 60.0\u00b0(0.12), 62.2\u00b0(0.05), 63.8\u00b0(0.19), 68.7\u00b0(0.06), 70.0\u00b0(0.21), 70.9\u00b0(0.13), 76.2\u00b0(0.17), 78.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71576", "output": "3.08 3.08 5.89\n90 90 90\nBe 0.000 0.000 0.994\nBe 0.500 0.500 0.200\nIn 0.000 0.000 0.479\nPt 0.500 0.500 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBiF6.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.85), 17.7\u00b0(0.3), 22.8\u00b0(0.72), 24.0\u00b0(1.0), 29.1\u00b0(0.28), 32.5\u00b0(0.1), 36.5\u00b0(0.13), 37.3\u00b0(0.12), 39.6\u00b0(0.1), 40.8\u00b0(0.62), 43.0\u00b0(0.24), 46.6\u00b0(0.17), 49.2\u00b0(0.18), 52.1\u00b0(0.17), 52.5\u00b0(0.12), 53.1\u00b0(0.16), 55.9\u00b0(0.12), 63.7\u00b0(0.13), 65.3\u00b0(0.16), 73.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154037", "output": "5.51 5.51 10.00\n90 90 90\nK 0.500 0.500 0.000\nK 0.500 0.500 0.500\nBi 0.000 0.000 0.250\nBi 0.000 0.000 0.750\nF 0.265 0.735 0.250\nF 0.735 0.265 0.250\nF 0.735 0.735 0.750\nF 0.265 0.265 0.750\nF 0.188 0.188 0.107\nF 0.812 0.812 0.107\nF 0.188 0.812 0.893\nF 0.812 0.188 0.893\nF 0.188 0.812 0.607\nF 0.812 0.188 0.607\nF 0.188 0.188 0.393\nF 0.812 0.812 0.393"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PBr2.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.1), 21.3\u00b0(0.53), 26.3\u00b0(0.97), 30.3\u00b0(0.41), 32.1\u00b0(1.0), 38.8\u00b0(0.22), 41.9\u00b0(0.55), 44.7\u00b0(0.36), 46.0\u00b0(0.62), 46.4\u00b0(0.23), 52.9\u00b0(0.16), 57.2\u00b0(0.24), 57.5\u00b0(0.23), 63.1\u00b0(0.22), 65.1\u00b0(0.09), 72.4\u00b0(0.1), 73.2\u00b0(0.1), 75.3\u00b0(0.09), 76.2\u00b0(0.09), 85.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117840", "output": "9.80 2.80 8.51\n90 159 90\nP 0.076 0.000 0.405\nBr -0.074 0.000 -0.048\nBr 0.226 0.000 -0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPdO2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.31), 30.9\u00b0(0.23), 32.7\u00b0(0.63), 35.9\u00b0(0.17), 38.9\u00b0(1.0), 43.0\u00b0(0.09), 53.9\u00b0(0.36), 57.2\u00b0(0.09), 58.3\u00b0(0.26), 64.5\u00b0(0.1), 66.5\u00b0(0.18), 68.4\u00b0(0.16), 70.4\u00b0(0.07), 83.5\u00b0(0.08), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138475", "output": "5.37 5.37 5.37\n36 36 36\nCa 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nO 0.253 0.253 0.253\nO 0.747 0.747 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCr2Se2S2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.26), 24.4\u00b0(0.28), 28.7\u00b0(0.73), 30.0\u00b0(0.23), 34.8\u00b0(0.62), 45.8\u00b0(0.41), 50.1\u00b0(1.0), 62.4\u00b0(0.11), 73.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112339", "output": "7.29 7.29 7.29\n60 60 60\nZn 0.750 0.750 0.750\nZn 0.500 0.500 0.500\nCr 0.638 0.121 0.121\nCr 0.121 0.638 0.121\nCr 0.121 0.121 0.638\nCr 0.121 0.121 0.121\nSe 0.906 0.365 0.365\nSe 0.365 0.906 0.365\nSe 0.365 0.365 0.906\nSe 0.365 0.365 0.365\nS 0.343 0.886 0.886\nS 0.886 0.343 0.886\nS 0.886 0.886 0.343\nS 0.886 0.886 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZrO.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.37), 24.2\u00b0(0.37), 27.0\u00b0(1.0), 29.6\u00b0(0.18), 36.5\u00b0(0.55), 38.5\u00b0(0.38), 40.5\u00b0(0.08), 46.0\u00b0(0.36), 49.5\u00b0(0.08), 54.2\u00b0(0.06), 55.6\u00b0(0.12), 57.3\u00b0(0.18), 61.5\u00b0(0.11), 62.9\u00b0(0.15), 64.4\u00b0(0.15), 68.4\u00b0(0.18), 77.6\u00b0(0.07), 83.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114719", "output": "3.31 3.31 7.37\n90 90 90\nCa 0.000 0.000 0.018\nZr 0.000 0.000 0.552\nO 0.000 0.000 0.301"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiBr2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.28), 26.3\u00b0(0.43), 33.4\u00b0(1.0), 35.6\u00b0(0.05), 41.3\u00b0(0.22), 43.1\u00b0(0.14), 48.0\u00b0(0.18), 49.6\u00b0(0.08), 54.1\u00b0(0.2), 55.5\u00b0(0.11), 59.7\u00b0(0.16), 61.2\u00b0(0.05), 66.4\u00b0(0.08), 70.2\u00b0(0.06), 71.6\u00b0(0.06), 75.2\u00b0(0.13), 80.0\u00b0(0.11), 84.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181314", "output": "3.79 3.79 7.57\n90 90 90\nCa 0.500 0.500 0.627\nSi 0.000 -0.000 0.929\nBr -0.000 -0.000 0.429\nBr 0.500 0.500 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPbBr.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.21), 23.8\u00b0(0.53), 29.3\u00b0(1.0), 38.1\u00b0(0.93), 48.7\u00b0(0.08), 52.0\u00b0(0.18), 57.9\u00b0(0.48), 60.9\u00b0(0.11), 66.3\u00b0(0.19), 74.0\u00b0(0.14), 81.5\u00b0(0.1), 83.9\u00b0(0.1), 89.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137867", "output": "6.09 6.09 3.74\n90 90 120\nBa 0.000 0.000 0.000\nPb 0.667 0.333 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCrF3.\nThe XRD pattern shows main peaks at: 30.1\u00b0(1.0), 37.1\u00b0(0.22), 43.1\u00b0(0.48), 53.5\u00b0(0.36), 62.6\u00b0(0.28), 71.0\u00b0(0.16), 75.0\u00b0(0.06), 79.0\u00b0(0.09), 86.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170265", "output": "4.20 4.20 4.20\n90 90 90\nRb 0.527 0.500 0.500\nCr 0.027 0.000 0.000\nF 0.027 0.500 -0.000\nF 0.027 -0.000 0.500\nF 0.527 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCr.\nThe XRD pattern shows main peaks at: 45.7\u00b0(1.0), 66.6\u00b0(0.13), 84.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127339", "output": "2.81 2.81 2.81\n90 90 90\nMn 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSnPt.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.4), 27.4\u00b0(0.11), 39.2\u00b0(1.0), 46.3\u00b0(0.2), 56.6\u00b0(0.19), 71.0\u00b0(0.36), 84.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17865", "output": "4.60 4.60 4.60\n60 60 60\nHf 0.250 0.250 0.250\nSn 0.000 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu6FeBi2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.08), 31.1\u00b0(1.0), 33.8\u00b0(0.84), 38.5\u00b0(0.33), 40.6\u00b0(0.36), 44.5\u00b0(0.2), 52.1\u00b0(0.1), 57.0\u00b0(0.24), 60.3\u00b0(0.18), 62.0\u00b0(0.19), 65.1\u00b0(0.23), 73.5\u00b0(0.08), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110906", "output": "8.10 8.10 4.07\n90 90 120\nLu 0.229 0.000 0.500\nLu 0.000 0.229 0.500\nLu 0.771 0.771 0.500\nLu 0.619 -0.000 0.000\nLu -0.000 0.619 0.000\nLu 0.381 0.381 0.000\nFe 0.000 0.000 0.000\nBi 0.333 0.667 0.500\nBi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPrScO4.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.07), 20.9\u00b0(0.09), 23.0\u00b0(0.28), 28.8\u00b0(0.13), 30.5\u00b0(0.35), 30.8\u00b0(1.0), 31.6\u00b0(0.36), 42.4\u00b0(0.15), 43.3\u00b0(0.16), 43.8\u00b0(0.11), 44.5\u00b0(0.36), 53.8\u00b0(0.08), 54.4\u00b0(0.28), 55.0\u00b0(0.07), 55.8\u00b0(0.18), 56.7\u00b0(0.11), 64.2\u00b0(0.11), 65.9\u00b0(0.05), 73.4\u00b0(0.09), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141403", "output": "6.81 6.81 5.87\n90 90 130\nSr 0.605 0.395 0.513\nSr 0.395 0.605 0.013\nPr 0.891 0.109 0.485\nPr 0.109 0.891 0.985\nSc 0.253 0.747 0.496\nSc 0.747 0.253 0.996\nO 0.018 0.473 0.743\nO 0.982 0.527 0.243\nO 0.473 0.018 0.243\nO 0.527 0.982 0.743\nO 0.583 0.417 0.937\nO 0.928 0.072 0.085\nO 0.417 0.583 0.437\nO 0.072 0.928 0.585"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiSi2O5.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.21), 21.3\u00b0(0.09), 25.6\u00b0(0.47), 26.4\u00b0(1.0), 28.6\u00b0(0.07), 29.9\u00b0(0.13), 31.7\u00b0(0.17), 32.9\u00b0(0.38), 35.2\u00b0(0.11), 36.4\u00b0(0.16), 37.1\u00b0(0.27), 37.5\u00b0(0.09), 38.7\u00b0(0.08), 40.8\u00b0(0.11), 43.4\u00b0(0.07), 45.6\u00b0(0.07), 50.3\u00b0(0.1), 51.7\u00b0(0.11), 62.4\u00b0(0.08), 66.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24955", "output": "6.00 4.85 8.19\n90 93 90\nK 0.032 0.310 0.686\nK 0.968 0.810 0.314\nLi 0.128 0.299 0.094\nLi 0.872 0.799 0.906\nSi 0.367 0.782 0.938\nSi 0.559 0.865 0.606\nSi 0.441 0.365 0.394\nSi 0.633 0.282 0.062\nO 0.480 0.697 0.436\nO 0.404 0.109 -0.002\nO 0.364 0.788 0.736\nO 0.636 0.288 0.264\nO 0.143 0.653 0.998\nO 0.596 0.609 0.002\nO 0.810 0.803 0.672\nO 0.190 0.303 0.328\nO 0.520 0.197 0.564\nO 0.857 0.153 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Si3N.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.16), 25.9\u00b0(0.17), 27.5\u00b0(0.25), 31.8\u00b0(0.07), 34.5\u00b0(0.74), 38.2\u00b0(0.98), 39.3\u00b0(1.0), 56.8\u00b0(0.24), 60.9\u00b0(0.29), 61.9\u00b0(0.22), 63.4\u00b0(0.21), 66.4\u00b0(0.09), 77.2\u00b0(0.16), 80.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116579", "output": "7.93 7.93 5.63\n90 90 120\nZr 0.233 0.000 0.750\nZr 0.333 0.667 0.000\nZr 0.667 0.333 0.500\nZr 0.333 0.667 0.500\nZr 0.233 0.233 0.250\nZr 0.667 0.333 0.000\nZr -0.000 0.767 0.250\nZr 0.000 0.233 0.750\nZr 0.767 -0.000 0.250\nZr 0.767 0.767 0.750\nSi 0.595 0.000 0.750\nSi 0.405 -0.000 0.250\nSi 0.000 0.595 0.750\nSi -0.000 0.405 0.250\nSi 0.405 0.405 0.750\nSi 0.595 0.595 0.250\nN 0.000 0.000 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2Si4Mo3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.15), 26.0\u00b0(0.12), 27.6\u00b0(0.23), 29.4\u00b0(0.37), 29.9\u00b0(0.34), 30.5\u00b0(0.4), 30.9\u00b0(0.15), 34.5\u00b0(0.39), 35.0\u00b0(0.42), 37.3\u00b0(0.98), 37.6\u00b0(1.0), 38.1\u00b0(0.36), 41.8\u00b0(0.63), 42.3\u00b0(0.62), 57.3\u00b0(0.16), 60.6\u00b0(0.16), 61.5\u00b0(0.18), 64.2\u00b0(0.17), 64.8\u00b0(0.33), 78.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112899", "output": "6.91 6.73 6.85\n70 90 90\nEr 0.670 0.439 0.191\nEr 0.170 0.061 0.809\nEr 0.330 0.561 0.809\nEr 0.830 0.939 0.191\nSi 0.632 0.629 0.504\nSi 0.132 0.871 0.496\nSi 0.368 0.371 0.496\nSi 0.868 0.129 0.504\nSi 0.544 0.866 0.911\nSi 0.956 0.366 0.911\nSi 0.456 0.134 0.089\nSi 0.044 0.634 0.089\nMo 0.837 0.749 0.752\nMo 0.500 -0.000 0.500\nMo 0.000 0.500 0.500\nMo 0.163 0.251 0.248\nMo 0.663 0.249 0.752\nMo 0.337 0.751 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.08), 32.2\u00b0(1.0), 46.1\u00b0(0.16), 57.3\u00b0(0.35), 67.3\u00b0(0.1), 76.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78569", "output": "5.57 3.93 5.57\n90 90 90\nCa 0.750 0.500 0.250\nCa 0.250 0.500 0.750\nMg 0.750 0.000 0.750\nMg 0.250 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePa3.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 38.4\u00b0(0.5), 55.5\u00b0(0.31), 66.1\u00b0(0.41), 69.5\u00b0(0.12), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125672", "output": "4.69 4.69 4.69\n90 90 90\nCe 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeO.\nThe XRD pattern shows main peaks at: 43.0\u00b0(0.47), 50.1\u00b0(1.0), 73.6\u00b0(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57665", "output": "2.57 2.57 2.57\n60 60 60\nBe 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbFe2Se2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.3), 25.8\u00b0(0.05), 30.3\u00b0(1.0), 33.0\u00b0(0.11), 35.6\u00b0(0.23), 42.4\u00b0(0.15), 47.4\u00b0(0.33), 52.1\u00b0(0.44), 57.3\u00b0(0.33), 65.5\u00b0(0.08), 69.3\u00b0(0.1), 73.9\u00b0(0.06), 77.5\u00b0(0.06), 84.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180008", "output": "7.42 7.42 7.42\n150 150 42\nRb -0.000 -0.000 0.000\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nSe 0.345 0.345 0.000\nSe 0.655 0.655 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCdAg2.\nThe XRD pattern shows main peaks at: 37.7\u00b0(1.0), 54.3\u00b0(0.15), 68.0\u00b0(0.33), 80.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106629", "output": "4.77 4.77 4.77\n60 60 60\nZr 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nAg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg6V.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.26), 23.6\u00b0(0.06), 24.6\u00b0(0.13), 26.7\u00b0(0.08), 27.6\u00b0(0.07), 29.5\u00b0(0.12), 34.4\u00b0(1.0), 35.1\u00b0(0.44), 42.8\u00b0(0.07), 46.5\u00b0(0.1), 48.3\u00b0(0.1), 50.5\u00b0(0.13), 51.7\u00b0(0.09), 56.5\u00b0(0.06), 61.1\u00b0(0.16), 62.6\u00b0(0.13), 72.5\u00b0(0.09), 81.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94082", "output": "7.23 10.22 3.77\n90 90 135\nSr 0.250 0.875 0.250\nMg 0.750 0.375 0.250\nMg 0.750 0.875 0.250\nMg 0.250 0.159 0.750\nMg 0.250 0.591 0.750\nMg 0.818 0.159 0.750\nMg 0.682 0.591 0.750\nV 0.250 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAs.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.21), 18.6\u00b0(0.27), 22.9\u00b0(0.87), 24.3\u00b0(0.12), 25.2\u00b0(1.0), 28.9\u00b0(0.5), 33.1\u00b0(0.47), 35.0\u00b0(0.48), 36.1\u00b0(0.14), 37.7\u00b0(0.16), 39.3\u00b0(0.2), 41.8\u00b0(0.2), 44.9\u00b0(0.22), 46.9\u00b0(0.24), 47.4\u00b0(0.15), 48.4\u00b0(0.26), 49.1\u00b0(0.14), 50.8\u00b0(0.28), 53.5\u00b0(0.18), 55.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10192", "output": "5.80 5.23 10.81\n90 117 90\nLi 0.227 0.169 0.556\nLi 0.773 0.669 0.944\nLi 0.773 0.831 0.444\nLi 0.227 0.331 0.056\nLi 0.239 0.920 0.833\nLi 0.761 0.420 0.667\nLi 0.761 0.080 0.167\nLi 0.239 0.580 0.333\nAs 0.285 0.669 0.598\nAs 0.715 0.169 0.902\nAs 0.715 0.331 0.402\nAs 0.285 0.831 0.098\nAs 0.299 0.429 0.802\nAs 0.701 0.929 0.698\nAs 0.701 0.571 0.198\nAs 0.299 0.071 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.4), 25.6\u00b0(1.0), 35.3\u00b0(0.8), 45.2\u00b0(0.22), 49.0\u00b0(0.06), 51.8\u00b0(0.28), 52.7\u00b0(0.13), 56.1\u00b0(0.23), 58.6\u00b0(0.19), 68.8\u00b0(0.12), 74.8\u00b0(0.1), 77.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17530", "output": "6.95 6.95 7.44\n90 90 120\nSr 0.333 0.000 0.000\nSr 0.000 0.333 0.000\nSr 0.667 0.667 0.000\nSr 0.000 0.333 0.500\nSr 0.333 0.000 0.500\nSr 0.667 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4FeCoS8.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.3), 30.5\u00b0(1.0), 37.0\u00b0(0.5), 48.7\u00b0(0.33), 53.3\u00b0(0.87), 66.7\u00b0(0.09), 78.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142457", "output": "6.87 6.87 6.87\n60 60 60\nCr 0.628 0.124 0.124\nCr 0.124 0.628 0.124\nCr 0.124 0.124 0.628\nCr 0.124 0.124 0.124\nFe 0.500 0.500 0.500\nCo 0.750 0.750 0.750\nS 0.360 0.880 0.880\nS 0.880 0.360 0.880\nS 0.880 0.880 0.360\nS 0.880 0.880 0.880\nS 0.886 0.371 0.371\nS 0.371 0.886 0.371\nS 0.371 0.371 0.886\nS 0.371 0.371 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiH8N2F6.\nThe XRD pattern shows main peaks at: 17.6\u00b0(1.0), 18.6\u00b0(0.5), 22.8\u00b0(0.17), 24.4\u00b0(0.5), 27.0\u00b0(0.28), 28.2\u00b0(0.09), 30.6\u00b0(0.11), 35.3\u00b0(0.09), 36.5\u00b0(0.37), 37.8\u00b0(0.13), 38.8\u00b0(0.26), 42.3\u00b0(0.78), 43.6\u00b0(0.08), 46.6\u00b0(0.24), 55.8\u00b0(0.14), 58.2\u00b0(0.07), 63.1\u00b0(0.09), 63.6\u00b0(0.15), 64.4\u00b0(0.09), 66.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159071", "output": "5.95 5.79 4.87\n90 79 119\nTi 0.000 0.000 0.000\nH 0.892 0.446 0.777\nH 0.685 0.488 0.619\nH 0.685 0.197 0.619\nH 0.108 0.554 0.223\nH 0.315 0.803 0.381\nH 0.431 0.715 0.078\nH 0.315 0.512 0.381\nH 0.569 0.285 0.922\nN 0.294 0.647 0.265\nN 0.706 0.353 0.735\nF 0.179 0.323 0.764\nF 0.720 0.860 0.804\nF 0.179 0.856 0.764\nF 0.821 0.144 0.236\nF 0.280 0.140 0.196\nF 0.821 0.677 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CuO4.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.21), 27.1\u00b0(0.11), 31.0\u00b0(1.0), 32.6\u00b0(0.3), 33.7\u00b0(0.3), 41.2\u00b0(0.1), 41.7\u00b0(0.19), 42.9\u00b0(0.12), 43.7\u00b0(0.11), 47.5\u00b0(0.29), 53.4\u00b0(0.07), 54.4\u00b0(0.12), 55.6\u00b0(0.06), 57.1\u00b0(0.18), 58.6\u00b0(0.16), 64.7\u00b0(0.09), 76.4\u00b0(0.07), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153020", "output": "7.10 7.10 5.50\n90 90 135\nLa 0.361 0.639 0.988\nLa 0.139 0.861 0.488\nLa 0.861 0.139 0.512\nLa 0.639 0.361 0.012\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nO 0.261 0.239 0.750\nO 0.239 0.261 0.250\nO 0.739 0.761 0.250\nO 0.761 0.739 0.750\nO 0.186 0.814 0.055\nO 0.314 0.686 0.555\nO 0.686 0.314 0.445\nO 0.814 0.186 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBa2Tl.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 41.6\u00b0(0.18), 51.6\u00b0(0.41), 60.3\u00b0(0.12), 68.4\u00b0(0.17), 83.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161176", "output": "6.14 6.14 6.14\n60 60 60\nYb 0.750 0.750 0.750\nBa 0.000 0.000 0.000\nBa 0.500 0.500 0.500\nTl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbInAu2.\nThe XRD pattern shows main peaks at: 36.5\u00b0(1.0), 52.6\u00b0(0.16), 65.7\u00b0(0.35), 77.5\u00b0(0.11), 88.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79260", "output": "4.92 4.92 4.92\n60 60 59\nYb 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nAu 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlCr.\nThe XRD pattern shows main peaks at: 13.5\u00b0(1.0), 27.2\u00b0(0.31), 35.6\u00b0(0.34), 38.2\u00b0(0.98), 41.3\u00b0(0.16), 45.3\u00b0(0.5), 55.6\u00b0(0.22), 63.9\u00b0(0.14), 65.6\u00b0(0.11), 68.2\u00b0(0.19), 70.7\u00b0(0.12), 76.9\u00b0(0.12), 78.9\u00b0(0.13), 81.8\u00b0(0.09), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67261", "output": "2.91 2.91 6.56\n90 90 119\nBe 0.000 0.000 0.962\nTl 0.667 0.333 0.336\nCr 0.333 0.667 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNi4O8.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.34), 22.9\u00b0(0.53), 24.9\u00b0(0.15), 31.6\u00b0(1.0), 33.5\u00b0(0.99), 35.8\u00b0(0.4), 37.8\u00b0(0.13), 40.9\u00b0(0.1), 46.7\u00b0(0.29), 51.2\u00b0(0.13), 53.9\u00b0(0.11), 58.7\u00b0(0.33), 59.9\u00b0(0.29), 62.5\u00b0(0.37), 70.4\u00b0(0.1), 73.0\u00b0(0.06), 79.2\u00b0(0.15), 82.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57889", "output": "5.35 5.35 7.14\n90 90 119\nBa 0.000 0.000 0.000\nNi 0.333 0.667 0.257\nNi 0.667 0.333 0.257\nNi 0.333 0.667 0.743\nNi 0.667 0.333 0.743\nO 0.646 0.646 0.311\nO -0.000 0.354 0.311\nO 0.354 -0.000 0.311\nO 0.354 0.354 0.689\nO 0.646 0.000 0.689\nO 0.000 0.646 0.689\nO 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3SnS6.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 17.6\u00b0(0.08), 21.4\u00b0(0.11), 24.3\u00b0(0.21), 30.8\u00b0(0.49), 33.2\u00b0(0.4), 39.6\u00b0(0.88), 54.8\u00b0(0.21), 56.3\u00b0(0.12), 60.8\u00b0(0.11), 69.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22384", "output": "5.81 5.81 14.65\n90 90 120\nTa 0.333 0.667 0.250\nTa 0.667 0.333 0.750\nTa 0.667 0.333 0.250\nTa 0.333 0.667 0.750\nTa 0.000 0.000 0.250\nTa 0.000 0.000 0.750\nSn 0.000 0.000 0.500\nSn 0.000 0.000 0.000\nS -0.000 0.337 0.357\nS 0.337 0.337 0.857\nS 0.000 0.663 0.857\nS 0.000 0.663 0.643\nS 0.663 0.000 0.643\nS -0.000 0.337 0.143\nS 0.337 0.337 0.643\nS 0.663 0.663 0.143\nS 0.337 -0.000 0.357\nS 0.337 -0.000 0.143\nS 0.663 0.663 0.357\nS 0.663 0.000 0.857"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2O.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.66), 31.6\u00b0(0.77), 34.1\u00b0(1.0), 43.3\u00b0(0.44), 47.2\u00b0(0.75), 54.5\u00b0(0.27), 59.7\u00b0(0.1), 64.4\u00b0(0.37), 65.9\u00b0(0.09), 69.1\u00b0(0.12), 71.8\u00b0(0.09), 73.3\u00b0(0.15), 76.3\u00b0(0.18), 80.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121060", "output": "2.90 2.83 6.19\n90 89 90\nGe -0.200 0.000 -0.112\nGe 0.300 0.000 0.414\nO 0.300 0.000 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuPt.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.46), 32.2\u00b0(1.0), 46.2\u00b0(0.84), 54.7\u00b0(0.22), 57.4\u00b0(0.26), 67.3\u00b0(0.13), 74.3\u00b0(0.09), 76.6\u00b0(0.32), 85.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188061", "output": "3.93 3.93 3.93\n60 60 60\nBe 0.250 0.250 0.250\nBe 0.750 0.750 0.750\nCu -0.000 -0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSe2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.08), 23.4\u00b0(0.37), 29.8\u00b0(0.32), 31.0\u00b0(0.35), 31.6\u00b0(0.75), 36.5\u00b0(1.0), 37.7\u00b0(0.53), 42.7\u00b0(0.6), 49.2\u00b0(0.09), 53.7\u00b0(0.3), 57.5\u00b0(0.15), 58.3\u00b0(0.28), 61.2\u00b0(0.06), 62.0\u00b0(0.24), 70.3\u00b0(0.06), 70.9\u00b0(0.13), 71.2\u00b0(0.13), 74.1\u00b0(0.35), 74.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85203", "output": "4.24 4.24 8.66\n90 90 90\nLa 0.750 0.750 0.724\nLa 0.250 0.250 0.276\nSe 0.750 0.750 0.365\nSe 0.250 0.250 0.635\nSe 0.750 0.250 0.000\nSe 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Ir.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.13), 18.5\u00b0(0.51), 24.1\u00b0(0.24), 26.5\u00b0(0.17), 27.8\u00b0(0.9), 30.6\u00b0(1.0), 31.1\u00b0(0.63), 42.1\u00b0(0.94), 42.9\u00b0(0.16), 44.7\u00b0(0.48), 46.2\u00b0(0.76), 48.1\u00b0(0.09), 53.8\u00b0(0.08), 55.4\u00b0(0.23), 57.2\u00b0(0.12), 57.9\u00b0(0.09), 63.4\u00b0(0.11), 69.0\u00b0(0.1), 83.4\u00b0(0.07), 86.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19753", "output": "4.06 5.45 10.31\n90 101 90\nTe 0.879 0.287 0.758\nTe 0.121 0.713 0.242\nTe 0.780 0.759 0.561\nTe 0.545 0.222 0.089\nTe 0.455 0.778 0.911\nTe 0.220 0.241 0.439\nIr 0.000 0.500 0.000\nIr 0.340 0.002 0.681\nIr 0.660 0.998 0.319"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SnBi.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 18.5\u00b0(0.28), 19.1\u00b0(0.76), 20.1\u00b0(0.7), 23.1\u00b0(0.21), 27.5\u00b0(0.35), 29.5\u00b0(0.58), 29.9\u00b0(0.25), 30.4\u00b0(0.83), 30.8\u00b0(0.82), 32.9\u00b0(0.68), 33.6\u00b0(0.18), 36.8\u00b0(0.56), 38.5\u00b0(0.52), 39.1\u00b0(0.35), 44.3\u00b0(0.27), 45.0\u00b0(0.18), 50.8\u00b0(0.19), 56.5\u00b0(0.25), 67.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166550", "output": "6.42 6.83 13.53\n90 90 90\nK 0.750 0.393 0.668\nK 0.250 0.607 0.332\nK 0.750 0.607 0.168\nK 0.250 0.160 0.510\nK 0.250 0.840 0.010\nK 0.750 0.840 0.490\nK 0.750 0.160 0.990\nK 0.250 0.393 0.832\nSn 0.500 0.086 0.250\nSn -0.000 0.086 0.250\nSn 0.000 0.914 0.750\nSn 0.500 0.914 0.750\nBi 0.250 0.341 0.102\nBi 0.250 0.659 0.602\nBi 0.750 0.659 0.898\nBi 0.750 0.341 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTa.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.45), 37.3\u00b0(1.0), 46.1\u00b0(0.14), 53.7\u00b0(0.17), 60.7\u00b0(0.19), 67.2\u00b0(0.36), 79.5\u00b0(0.1), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128287", "output": "3.41 3.41 3.41\n90 90 90\nSc 0.500 0.500 0.500\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnBe2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.05), 28.2\u00b0(0.99), 30.0\u00b0(0.42), 40.3\u00b0(0.59), 41.6\u00b0(1.0), 51.1\u00b0(0.32), 58.3\u00b0(0.17), 62.3\u00b0(0.07), 66.0\u00b0(0.13), 67.0\u00b0(0.14), 69.8\u00b0(0.12), 74.2\u00b0(0.34), 76.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71158", "output": "4.47 4.47 2.98\n90 90 89\nCa 0.500 0.000 0.500\nMn 0.000 0.500 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaFe2As2.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.07), 31.0\u00b0(1.0), 31.9\u00b0(0.15), 35.0\u00b0(0.33), 45.8\u00b0(0.34), 54.5\u00b0(0.37), 56.3\u00b0(0.35), 66.8\u00b0(0.11), 75.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87134", "output": "3.96 3.96 6.91\n106 106 90\nBa 0.000 0.000 0.000\nFe 0.250 0.750 0.500\nFe 0.750 0.250 0.500\nAs 0.346 0.346 0.692\nAs 0.654 0.654 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2TcAu.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.21), 27.0\u00b0(0.35), 29.9\u00b0(0.55), 34.4\u00b0(0.13), 40.7\u00b0(1.0), 42.7\u00b0(0.45), 48.1\u00b0(0.05), 51.3\u00b0(0.24), 55.6\u00b0(0.1), 62.0\u00b0(0.15), 64.4\u00b0(0.13), 68.9\u00b0(0.11), 70.3\u00b0(0.1), 72.5\u00b0(0.18), 76.8\u00b0(0.32), 88.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190674", "output": "4.23 4.23 3.31\n90 90 90\nAu 0.500 0.000 0.500\nTc 0.000 0.500 0.500\nAl 0.000 0.000 0.000\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2YAl.\nThe XRD pattern shows main peaks at: 14.9\u00b0(1.0), 18.9\u00b0(0.36), 28.5\u00b0(0.19), 30.1\u00b0(0.24), 32.8\u00b0(0.41), 35.0\u00b0(0.18), 36.3\u00b0(0.42), 38.2\u00b0(0.19), 45.2\u00b0(0.32), 46.8\u00b0(0.14), 59.5\u00b0(0.05), 61.4\u00b0(0.07), 66.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36558", "output": "11.86 6.66 6.66\n28 27 27\nLi 0.223 0.000 -0.000\nLi 0.777 -0.000 0.000\nY 0.500 -0.000 0.000\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmY3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.05), 30.8\u00b0(1.0), 35.7\u00b0(0.5), 51.4\u00b0(0.34), 61.1\u00b0(0.41), 64.1\u00b0(0.11), 75.6\u00b0(0.05), 83.8\u00b0(0.16), 86.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37293", "output": "5.03 5.03 5.03\n90 90 90\nSm 0.000 0.000 0.000\nY 0.000 0.500 0.500\nY 0.500 0.500 0.000\nY 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2HgO4.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.58), 30.7\u00b0(1.0), 32.1\u00b0(0.08), 46.0\u00b0(0.24), 49.0\u00b0(0.4), 53.7\u00b0(0.35), 60.6\u00b0(0.11), 63.1\u00b0(0.13), 73.3\u00b0(0.13), 75.6\u00b0(0.22), 85.2\u00b0(0.06), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50224", "output": "6.83 6.83 6.83\n120 90 59\nY 0.000 0.000 0.000\nY 0.500 0.000 0.000\nY -0.000 0.500 0.000\nY -0.000 0.500 0.500\nHg 0.625 0.250 0.625\nHg 0.375 0.750 0.375\nO 0.235 0.030 0.235\nO 0.235 0.030 0.795\nO 0.235 0.470 0.235\nO 0.795 0.470 0.235\nO 0.765 0.530 0.765\nO 0.205 0.530 0.765\nO 0.765 0.970 0.765\nO 0.765 0.970 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AlAu.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.16), 23.2\u00b0(0.98), 29.1\u00b0(0.16), 36.6\u00b0(1.0), 39.1\u00b0(0.25), 41.6\u00b0(0.33), 44.5\u00b0(0.15), 47.4\u00b0(0.08), 48.1\u00b0(0.29), 60.2\u00b0(0.12), 62.5\u00b0(0.16), 72.6\u00b0(0.2), 76.8\u00b0(0.06), 77.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82108", "output": "11.91 7.99 7.99\n31 19 19\nSc 0.750 0.000 0.000\nSc 0.250 -0.000 -0.000\nAl 0.000 -0.000 -0.000\nAu 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CuOs.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.17), 37.1\u00b0(1.0), 53.5\u00b0(0.18), 66.9\u00b0(0.35), 79.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109614", "output": "4.84 4.84 4.84\n60 60 59\nY 0.250 0.250 0.250\nY 0.750 0.750 0.750\nCu 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmHoIr2.\nThe XRD pattern shows main peaks at: 36.8\u00b0(1.0), 53.1\u00b0(0.18), 66.4\u00b0(0.34), 78.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39070", "output": "4.88 4.88 4.88\n59 60 60\nSm 0.750 0.750 0.750\nHo 0.250 0.250 0.250\nIr 0.000 1.000 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiRh.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.17), 26.0\u00b0(0.29), 28.8\u00b0(0.83), 32.3\u00b0(0.69), 38.2\u00b0(0.5), 40.1\u00b0(0.9), 42.7\u00b0(0.34), 43.0\u00b0(0.69), 43.8\u00b0(0.17), 44.9\u00b0(1.0), 47.3\u00b0(0.29), 48.5\u00b0(0.18), 51.9\u00b0(0.23), 52.3\u00b0(0.23), 67.8\u00b0(0.15), 68.3\u00b0(0.14), 69.8\u00b0(0.16), 70.4\u00b0(0.16), 71.7\u00b0(0.18), 74.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20654", "output": "4.62 4.59 5.67\n90 114 90\nSi 0.784 0.353 0.053\nSi 0.216 0.853 0.447\nSi 0.216 0.647 0.947\nSi 0.784 0.147 0.553\nRh 0.299 0.359 0.623\nRh 0.701 0.859 0.877\nRh 0.701 0.641 0.377\nRh 0.299 0.141 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiRu2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.35), 41.2\u00b0(1.0), 48.8\u00b0(0.18), 59.8\u00b0(0.17), 65.8\u00b0(0.07), 75.2\u00b0(0.38), 80.6\u00b0(0.05), 89.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22725", "output": "4.38 4.38 4.38\n60 60 60\nHf 0.250 0.250 0.250\nSi 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3V.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.1), 23.1\u00b0(0.05), 32.9\u00b0(1.0), 38.8\u00b0(0.06), 47.2\u00b0(0.18), 58.7\u00b0(0.39), 68.9\u00b0(0.11), 78.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37474", "output": "5.45 5.45 5.45\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nYb 0.250 0.250 0.250\nV 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Bi2S4OF.\nThe XRD pattern shows main peaks at: 6.7\u00b0(0.07), 22.7\u00b0(0.06), 25.6\u00b0(1.0), 26.9\u00b0(0.33), 30.9\u00b0(0.63), 34.8\u00b0(0.11), 41.4\u00b0(0.49), 44.3\u00b0(0.26), 51.8\u00b0(0.3), 52.6\u00b0(0.21), 57.5\u00b0(0.05), 64.4\u00b0(0.09), 70.5\u00b0(0.06), 71.1\u00b0(0.09), 73.1\u00b0(0.1), 79.5\u00b0(0.15), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105471", "output": "4.09 4.09 13.25\n90 90 90\nLa 0.500 0.000 0.106\nLa 0.000 0.500 0.894\nBi 0.500 0.000 0.616\nBi 0.000 0.500 0.384\nS 0.500 0.000 0.380\nS 0.000 0.500 0.620\nS 0.500 0.000 0.815\nS 0.000 0.500 0.185\nO 0.500 0.500 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTeS.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.7), 25.5\u00b0(0.16), 26.3\u00b0(0.63), 31.6\u00b0(0.63), 33.4\u00b0(1.0), 36.9\u00b0(0.26), 37.2\u00b0(0.21), 39.1\u00b0(0.34), 40.7\u00b0(0.23), 41.0\u00b0(0.23), 43.2\u00b0(0.3), 44.4\u00b0(0.21), 47.2\u00b0(0.16), 49.6\u00b0(0.19), 52.9\u00b0(0.15), 58.1\u00b0(0.15), 60.9\u00b0(0.16), 61.8\u00b0(0.16), 65.9\u00b0(0.12), 69.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23339", "output": "4.18 7.61 8.88\n90 90 90\nU 0.250 0.707 0.624\nU 0.750 0.293 0.376\nU 0.250 0.207 0.876\nU 0.750 0.793 0.124\nTe 0.250 0.476 0.160\nTe 0.750 0.024 0.660\nTe 0.250 0.976 0.340\nTe 0.750 0.524 0.840\nS 0.750 0.647 0.428\nS 0.250 0.853 0.928\nS 0.750 0.147 0.072\nS 0.250 0.353 0.572"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiOsO3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 33.7\u00b0(0.44), 35.4\u00b0(0.3), 43.3\u00b0(0.18), 49.6\u00b0(0.16), 54.8\u00b0(0.27), 57.1\u00b0(0.19), 59.2\u00b0(0.08), 62.4\u00b0(0.16), 63.5\u00b0(0.11), 70.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167954", "output": "5.08 5.08 5.33\n61 61 60\nLi 0.285 0.285 0.145\nLi 0.785 0.785 0.645\nOs 0.500 0.500 0.499\nOs 0.000 0.000 -0.001\nO 0.884 0.615 0.257\nO 0.615 0.244 0.257\nO 0.244 0.884 0.257\nO 0.384 0.744 0.757\nO 0.744 0.115 0.757\nO 0.115 0.384 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNdNi10.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.43), 36.2\u00b0(0.32), 42.1\u00b0(0.34), 43.1\u00b0(1.0), 46.0\u00b0(0.27), 48.2\u00b0(0.09), 59.9\u00b0(0.14), 61.8\u00b0(0.12), 64.1\u00b0(0.19), 69.9\u00b0(0.15), 76.9\u00b0(0.05), 83.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170553", "output": "3.95 4.96 8.59\n90 90 90\nLa 0.000 -0.000 -0.000\nNd -0.000 0.500 0.500\nNi 0.000 -0.000 0.334\nNi -0.000 0.500 0.833\nNi -0.000 0.500 0.167\nNi -0.000 -0.000 0.666\nNi 0.500 0.500 -0.000\nNi 0.500 1.000 0.500\nNi 0.500 0.252 0.253\nNi 0.500 0.748 0.747\nNi 0.500 0.748 0.253\nNi 0.500 0.252 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrUN2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.13), 30.6\u00b0(0.38), 30.9\u00b0(1.0), 35.8\u00b0(0.95), 51.3\u00b0(0.33), 51.7\u00b0(0.34), 60.9\u00b0(0.18), 61.3\u00b0(0.36), 63.7\u00b0(0.06), 64.5\u00b0(0.17), 75.8\u00b0(0.11), 83.4\u00b0(0.08), 84.4\u00b0(0.14), 86.4\u00b0(0.15), 87.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176427", "output": "3.54 3.54 6.19\n73 90 120\nPr 0.000 -0.000 0.000\nU 0.500 -0.000 0.500\nN 0.235 0.470 0.295\nN 0.765 0.530 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3Se4.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.27), 31.4\u00b0(1.0), 37.4\u00b0(0.7), 45.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57877", "output": "7.79 7.79 7.79\n109 109 109\nPr 0.750 0.875 0.125\nPr 0.625 0.375 0.250\nPr 0.875 0.125 0.750\nPr 0.125 0.750 0.875\nPr 0.375 0.250 0.625\nPr 0.250 0.625 0.375\nSe 0.650 0.650 0.650\nSe 0.350 0.500 -0.000\nSe 0.500 -0.000 0.350\nSe 0.000 0.350 0.500\nSe 0.500 -0.000 0.850\nSe 0.000 0.850 0.500\nSe 0.150 0.150 0.150\nSe 0.850 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3NiHgSe4.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.44), 26.5\u00b0(0.91), 30.7\u00b0(0.06), 34.5\u00b0(0.07), 37.9\u00b0(0.22), 44.0\u00b0(1.0), 49.5\u00b0(0.08), 52.1\u00b0(0.39), 59.4\u00b0(0.13), 64.0\u00b0(0.15), 68.4\u00b0(0.08), 70.6\u00b0(0.15), 81.0\u00b0(0.27), 85.0\u00b0(0.08), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102442", "output": "5.82 5.82 5.82\n90 90 90\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nNi 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nSe 0.232 0.232 0.232\nSe 0.768 0.768 0.232\nSe 0.232 0.768 0.768\nSe 0.768 0.232 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2Tc.\nThe XRD pattern shows main peaks at: 12.9\u00b0(1.0), 26.1\u00b0(0.18), 32.4\u00b0(0.11), 35.1\u00b0(0.86), 39.5\u00b0(0.22), 42.1\u00b0(0.68), 46.5\u00b0(0.3), 48.5\u00b0(0.16), 52.0\u00b0(0.08), 54.1\u00b0(0.1), 62.7\u00b0(0.21), 64.1\u00b0(0.12), 67.9\u00b0(0.09), 69.5\u00b0(0.05), 73.7\u00b0(0.06), 78.0\u00b0(0.09), 78.8\u00b0(0.16), 81.6\u00b0(0.09), 83.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74344", "output": "2.76 2.76 6.84\n90 90 90\nSc 0.000 0.000 0.479\nBe 0.000 0.000 0.031\nBe 0.500 0.500 0.185\nTc 0.500 0.500 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNCl2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 24.3\u00b0(0.13), 28.0\u00b0(0.28), 30.6\u00b0(0.51), 36.9\u00b0(0.17), 37.5\u00b0(0.29), 40.1\u00b0(0.25), 42.0\u00b0(0.2), 47.0\u00b0(0.14), 47.4\u00b0(0.1), 55.6\u00b0(0.19), 57.9\u00b0(0.09), 59.4\u00b0(0.07), 65.8\u00b0(0.07), 67.0\u00b0(0.11), 71.0\u00b0(0.12), 77.7\u00b0(0.07), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115861", "output": "3.18 3.18 7.31\n90 90 90\nHf 0.500 0.500 0.746\nN 0.000 0.000 0.763\nCl 0.000 0.000 0.438\nCl 0.500 0.500 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAlO3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.48), 33.5\u00b0(1.0), 41.4\u00b0(0.48), 48.2\u00b0(0.39), 54.3\u00b0(0.25), 60.0\u00b0(0.43), 70.5\u00b0(0.23), 75.5\u00b0(0.12), 80.4\u00b0(0.19), 85.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86506", "output": "3.78 3.78 3.78\n90 90 90\nCe 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2TiGa.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 42.2\u00b0(0.34), 43.7\u00b0(0.16), 61.2\u00b0(0.1), 62.3\u00b0(0.21), 73.5\u00b0(0.25), 75.7\u00b0(0.11), 78.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189107", "output": "4.14 4.29 4.29\n90 90 90\nGa 0.500 0.000 0.000\nZr 0.000 0.000 0.500\nZr 0.000 0.500 0.000\nTi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNiF4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.16), 19.8\u00b0(0.27), 25.6\u00b0(0.2), 30.6\u00b0(1.0), 42.3\u00b0(0.29), 45.7\u00b0(0.15), 48.5\u00b0(0.23), 50.1\u00b0(0.17), 52.6\u00b0(0.31), 59.9\u00b0(0.28), 62.1\u00b0(0.23), 62.9\u00b0(0.1), 72.3\u00b0(0.1), 77.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11315", "output": "4.92 4.92 6.44\n112 112 90\nMg 0.788 0.788 0.576\nMg 0.211 0.211 0.422\nNi 0.955 0.455 0.911\nNi 0.543 0.044 0.087\nF 0.581 0.515 0.650\nF 0.893 0.828 0.156\nF 0.262 0.328 0.156\nF 0.484 0.930 0.348\nF 0.069 0.135 0.650\nF 0.171 0.737 0.842\nF 0.671 0.106 0.842\nF 0.864 0.418 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeReO6.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.52), 23.9\u00b0(1.0), 34.1\u00b0(0.78), 40.2\u00b0(0.24), 49.0\u00b0(0.34), 55.3\u00b0(0.28), 60.9\u00b0(0.2), 61.3\u00b0(0.18), 71.8\u00b0(0.12), 76.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167831", "output": "5.23 5.28 7.44\n90 90 90\nCa 0.008 0.040 0.249\nCa 0.508 0.460 0.749\nFe 0.001 0.500 -0.000\nFe 0.501 0.000 0.500\nRe 0.501 0.991 -0.001\nRe 0.001 0.509 0.499\nO 0.066 0.511 0.751\nO 0.440 0.004 0.749\nO 0.940 0.496 0.249\nO 0.566 0.989 0.251\nO 0.788 0.213 0.970\nO 0.711 0.716 0.534\nO 0.211 0.784 0.034\nO 0.288 0.287 0.470\nO 0.285 0.282 0.030\nO 0.214 0.792 0.466\nO 0.785 0.218 0.530\nO 0.714 0.708 0.966"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCuS2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.33), 23.4\u00b0(1.0), 27.5\u00b0(0.29), 30.2\u00b0(0.32), 31.4\u00b0(0.73), 33.2\u00b0(0.33), 35.7\u00b0(0.51), 37.2\u00b0(0.3), 38.2\u00b0(0.11), 39.6\u00b0(0.24), 40.9\u00b0(0.31), 41.9\u00b0(0.14), 52.5\u00b0(0.14), 53.2\u00b0(0.11), 56.7\u00b0(0.06), 67.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153787", "output": "7.29 6.53 7.02\n82 89 90\nCe 0.050 0.311 0.298\nCe 0.550 0.689 0.202\nCe 0.950 0.689 0.702\nCe 0.450 0.311 0.798\nCu 0.172 0.934 0.024\nCu 0.672 0.066 0.476\nCu 0.828 0.066 0.976\nCu 0.328 0.934 0.524\nS 0.227 0.587 -0.001\nS 0.727 0.413 0.501\nS 0.773 0.413 0.001\nS 0.273 0.587 0.499\nS 0.379 0.091 0.209\nS 0.879 0.909 0.291\nS 0.621 0.909 0.791\nS 0.121 0.091 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNi4Sn.\nThe XRD pattern shows main peaks at: 36.7\u00b0(0.44), 43.3\u00b0(1.0), 45.3\u00b0(0.24), 66.0\u00b0(0.16), 70.6\u00b0(0.3), 78.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18759", "output": "4.90 4.90 4.90\n60 60 60\nZr 0.000 0.000 0.000\nNi 0.625 0.625 0.625\nNi 0.625 0.625 0.124\nNi 0.124 0.625 0.625\nNi 0.625 0.124 0.625\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2Fe.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.31), 34.1\u00b0(0.16), 40.2\u00b0(1.0), 42.1\u00b0(0.6), 49.0\u00b0(0.14), 53.7\u00b0(0.06), 65.2\u00b0(0.32), 71.8\u00b0(0.28), 75.7\u00b0(0.05), 85.7\u00b0(0.11), 86.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149189", "output": "5.26 5.26 5.26\n60 60 60\nNb 0.625 0.625 0.125\nNb 0.625 0.125 0.625\nNb 0.625 0.625 0.625\nNb 0.125 0.625 0.625\nFe 0.000 0.000 0.000\nFe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlMo.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.46), 40.8\u00b0(1.0), 50.6\u00b0(0.12), 59.1\u00b0(0.17), 67.0\u00b0(0.15), 74.4\u00b0(0.35), 88.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127810", "output": "3.12 3.12 3.12\n90 90 90\nAl 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaCo.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.68), 33.4\u00b0(1.0), 47.9\u00b0(0.81), 56.8\u00b0(0.33), 59.6\u00b0(0.29), 70.0\u00b0(0.12), 77.4\u00b0(0.14), 79.8\u00b0(0.36), 89.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159921", "output": "3.80 3.80 3.80\n60 60 60\nPa 0.500 0.500 0.500\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGe5.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.16), 30.3\u00b0(0.11), 33.7\u00b0(0.5), 34.8\u00b0(1.0), 37.4\u00b0(0.71), 44.2\u00b0(0.06), 44.9\u00b0(0.25), 46.3\u00b0(0.18), 52.5\u00b0(0.08), 54.9\u00b0(0.12), 57.3\u00b0(0.22), 59.2\u00b0(0.21), 66.5\u00b0(0.12), 70.2\u00b0(0.11), 73.5\u00b0(0.11), 76.2\u00b0(0.09), 76.8\u00b0(0.08), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93814", "output": "4.04 6.26 6.26\n60 71 71\nNd 0.000 0.000 0.000\nGe 0.670 0.125 0.535\nGe 0.330 0.875 0.465\nGe 0.330 0.465 0.875\nGe 0.670 0.535 0.125\nGe 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuGe2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.19), 22.9\u00b0(0.12), 27.7\u00b0(0.36), 33.5\u00b0(1.0), 35.5\u00b0(0.49), 44.9\u00b0(0.29), 45.3\u00b0(0.32), 50.8\u00b0(0.1), 58.8\u00b0(0.25), 65.7\u00b0(0.2), 76.1\u00b0(0.19), 86.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19591", "output": "4.00 4.00 8.65\n103 103 89\nPu 0.625 0.875 0.750\nPu 0.375 0.125 0.250\nGe 0.204 0.454 0.909\nGe 0.954 0.704 0.409\nGe 0.046 0.296 0.591\nGe 0.796 0.546 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCrAgS4.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.5), 19.9\u00b0(0.63), 27.7\u00b0(0.22), 28.4\u00b0(0.5), 28.8\u00b0(0.65), 29.2\u00b0(0.32), 32.1\u00b0(0.34), 40.5\u00b0(1.0), 41.0\u00b0(0.25), 49.4\u00b0(0.1), 50.8\u00b0(0.19), 51.6\u00b0(0.42), 55.1\u00b0(0.14), 57.1\u00b0(0.1), 58.8\u00b0(0.1), 59.7\u00b0(0.13), 65.1\u00b0(0.11), 66.9\u00b0(0.13), 80.0\u00b0(0.13), 89.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109419", "output": "3.60 6.11 6.45\n89 90 90\nHf 0.500 0.000 0.000\nCr 0.000 0.500 0.000\nAg 0.000 0.500 0.500\nS 0.000 0.825 0.224\nS 0.500 0.344 0.214\nS 0.500 0.656 0.786\nS 0.000 0.175 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4Cu3ReO12.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.1), 31.2\u00b0(1.0), 38.5\u00b0(0.06), 44.7\u00b0(0.29), 55.6\u00b0(0.39), 65.1\u00b0(0.18), 74.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112498", "output": "7.02 7.02 7.02\n109 109 109\nBa 0.000 0.500 0.000\nBa 0.500 0.000 0.000\nBa 0.000 0.000 0.500\nBa 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.000 0.500 0.500\nCu 0.500 0.500 0.000\nRe 0.000 0.000 0.000\nO 0.500 0.750 0.250\nO 0.500 0.250 0.750\nO 0.750 0.250 0.500\nO 0.766 0.766 0.000\nO 0.234 -0.000 0.234\nO 0.766 0.000 0.766\nO -0.000 0.234 0.234\nO 0.000 0.766 0.766\nO 0.250 0.500 0.750\nO 0.250 0.750 0.500\nO 0.234 0.234 -0.000\nO 0.750 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErB2Ru3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.07), 35.1\u00b0(0.78), 37.9\u00b0(1.0), 44.5\u00b0(0.43), 48.7\u00b0(0.1), 59.9\u00b0(0.32), 61.1\u00b0(0.08), 66.6\u00b0(0.13), 68.4\u00b0(0.19), 74.2\u00b0(0.28), 79.3\u00b0(0.15), 81.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15139", "output": "5.49 5.49 3.03\n90 90 120\nEr 0.000 0.000 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000\nRu 0.500 -0.000 0.500\nRu 0.500 0.500 0.500\nRu -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHfBe2.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 21.9\u00b0(0.23), 31.5\u00b0(0.16), 33.4\u00b0(0.45), 38.7\u00b0(0.28), 45.1\u00b0(0.12), 46.4\u00b0(0.17), 50.7\u00b0(0.11), 55.7\u00b0(0.11), 57.1\u00b0(0.11), 75.7\u00b0(0.11), 78.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69622", "output": "2.84 2.84 8.10\n90 90 90\nNa 0.500 0.500 0.794\nHf 0.000 0.000 0.425\nBe 0.000 0.000 0.086\nBe 0.500 0.500 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBe2Sn.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.71), 28.0\u00b0(0.72), 35.5\u00b0(1.0), 40.0\u00b0(0.35), 43.5\u00b0(0.14), 45.8\u00b0(0.38), 52.5\u00b0(0.24), 57.8\u00b0(0.13), 60.6\u00b0(0.22), 62.3\u00b0(0.15), 65.4\u00b0(0.14), 69.7\u00b0(0.29), 74.7\u00b0(0.12), 75.1\u00b0(0.11), 81.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70844", "output": "4.51 4.51 4.16\n90 90 90\nSr 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(1.0), 28.4\u00b0(0.21), 35.1\u00b0(0.84), 36.1\u00b0(0.62), 39.8\u00b0(0.2), 42.5\u00b0(0.12), 43.3\u00b0(0.16), 48.9\u00b0(0.21), 52.6\u00b0(0.27), 60.9\u00b0(0.18), 62.3\u00b0(0.18), 65.4\u00b0(0.09), 73.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106470", "output": "6.51 6.51 6.51\n26 26 26\nLi 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nF 0.110 0.110 0.110\nF 0.890 0.890 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgFe4O8.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.15), 22.7\u00b0(0.3), 24.5\u00b0(0.06), 31.3\u00b0(1.0), 33.4\u00b0(0.99), 35.7\u00b0(0.3), 37.2\u00b0(0.12), 46.4\u00b0(0.38), 50.3\u00b0(0.1), 58.4\u00b0(0.33), 59.7\u00b0(0.29), 61.7\u00b0(0.4), 70.1\u00b0(0.1), 81.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137362", "output": "5.37 5.37 7.26\n90 90 120\nBa 0.000 0.000 0.000\nMg 0.000 0.000 0.500\nFe 0.333 0.667 0.741\nFe 0.667 0.333 0.741\nFe 0.333 0.667 0.259\nFe 0.667 0.333 0.259\nO 0.314 0.314 0.676\nO 0.686 -0.000 0.676\nO -0.000 0.686 0.676\nO 0.686 0.686 0.324\nO 0.000 0.314 0.324\nO 0.314 0.000 0.324\nO 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBe4Au.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 28.9\u00b0(0.59), 41.3\u00b0(0.48), 48.9\u00b0(0.65), 51.2\u00b0(0.16), 59.9\u00b0(0.07), 67.8\u00b0(0.1), 80.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189778", "output": "4.37 4.37 4.37\n60 60 59\nAu -0.000 0.000 -0.000\nBe 0.124 0.625 0.625\nBe 0.625 0.625 0.625\nBe 0.625 0.124 0.625\nBe 0.625 0.625 0.124\nLi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTe3.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.3), 31.2\u00b0(1.0), 38.9\u00b0(0.29), 49.8\u00b0(0.3), 53.8\u00b0(0.24), 56.2\u00b0(0.1), 65.0\u00b0(0.12), 65.7\u00b0(0.26), 75.7\u00b0(0.08), 81.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185537", "output": "4.63 4.63 6.82\n109 109 90\nSr -0.000 -0.000 0.000\nTe 0.250 0.750 0.500\nTe 0.750 0.250 0.500\nTe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCO2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.55), 24.7\u00b0(0.13), 29.5\u00b0(1.0), 32.4\u00b0(0.4), 38.8\u00b0(0.19), 42.2\u00b0(0.34), 47.5\u00b0(0.14), 49.5\u00b0(0.1), 50.6\u00b0(0.05), 54.2\u00b0(0.19), 55.2\u00b0(0.18), 59.6\u00b0(0.13), 61.2\u00b0(0.09), 67.9\u00b0(0.08), 69.4\u00b0(0.12), 71.9\u00b0(0.14), 74.9\u00b0(0.06), 83.3\u00b0(0.07), 86.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186107", "output": "4.28 4.28 3.61\n90 90 90\nZn 0.500 0.500 0.553\nC 0.000 0.000 0.045\nO 0.000 -0.000 0.360\nO 0.500 0.500 0.052"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3O4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.19), 18.7\u00b0(0.43), 19.9\u00b0(0.13), 20.3\u00b0(0.17), 25.6\u00b0(0.1), 31.2\u00b0(0.1), 33.2\u00b0(0.08), 34.0\u00b0(0.14), 36.2\u00b0(0.09), 37.5\u00b0(0.23), 38.0\u00b0(0.21), 38.5\u00b0(0.36), 43.5\u00b0(1.0), 45.8\u00b0(0.41), 62.3\u00b0(0.12), 64.2\u00b0(0.14), 64.6\u00b0(0.25), 65.3\u00b0(0.11), 75.3\u00b0(0.07), 82.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42551", "output": "2.90 5.00 9.59\n91 98 89\nNi 0.000 0.000 0.000\nNi 0.375 0.136 0.749\nNi 0.743 0.253 0.485\nNi 0.500 0.500 -0.000\nNi 0.257 0.747 0.515\nNi 0.625 0.864 0.251\nO 0.192 0.047 0.384\nO 0.553 0.153 0.106\nO 0.941 0.299 0.883\nO 0.300 0.398 0.600\nO 0.700 0.602 0.400\nO 0.059 0.701 0.117\nO 0.447 0.847 0.894\nO 0.808 0.953 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CdPb.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.14), 16.3\u00b0(0.99), 19.0\u00b0(1.0), 26.7\u00b0(0.14), 27.4\u00b0(0.11), 30.1\u00b0(0.87), 30.5\u00b0(0.38), 32.3\u00b0(0.35), 32.9\u00b0(0.22), 34.6\u00b0(0.48), 35.2\u00b0(0.28), 38.5\u00b0(0.54), 42.5\u00b0(0.11), 43.9\u00b0(0.14), 45.3\u00b0(0.24), 48.5\u00b0(0.31), 50.2\u00b0(0.28), 61.6\u00b0(0.12), 62.5\u00b0(0.2), 66.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149805", "output": "6.94 6.94 6.50\n90 90 103\nK 0.978 0.319 0.750\nK 0.681 0.022 0.250\nK 0.330 0.967 0.750\nK 0.033 0.670 0.250\nCd 0.505 0.495 0.000\nCd 0.505 0.495 0.500\nPb 0.785 0.775 0.750\nPb 0.225 0.215 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPOsO.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.26), 22.8\u00b0(0.29), 25.0\u00b0(0.29), 32.1\u00b0(0.56), 33.7\u00b0(1.0), 34.5\u00b0(0.24), 39.3\u00b0(0.51), 41.4\u00b0(0.07), 45.3\u00b0(0.51), 51.3\u00b0(0.14), 52.4\u00b0(0.08), 56.5\u00b0(0.22), 57.4\u00b0(0.47), 58.2\u00b0(0.23), 59.3\u00b0(0.05), 66.0\u00b0(0.16), 76.1\u00b0(0.2), 76.6\u00b0(0.1), 77.6\u00b0(0.09), 79.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159745", "output": "4.01 4.01 7.79\n90 90 90\nHo 0.000 0.000 0.133\nHo 0.500 0.500 0.867\nP 0.500 0.500 0.340\nP 0.000 0.000 0.660\nOs 0.500 0.000 0.500\nOs 0.000 0.500 0.500\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3CoSn6.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 33.7\u00b0(0.18), 36.6\u00b0(0.05), 38.4\u00b0(0.21), 39.5\u00b0(0.08), 52.0\u00b0(0.11), 59.5\u00b0(0.09), 65.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165494", "output": "4.69 8.32 13.29\n90 90 106\nYb 0.100 0.199 0.098\nYb 0.900 0.801 0.598\nYb 0.096 0.192 0.750\nYb 0.900 0.801 0.902\nYb 0.904 0.808 0.250\nYb 0.100 0.199 0.402\nCo 0.707 0.414 0.250\nCo 0.293 0.586 0.750\nSn 0.243 0.486 0.571\nSn 0.571 0.143 0.577\nSn 0.429 0.857 0.423\nSn 0.270 0.540 0.250\nSn 0.730 0.460 0.750\nSn 0.757 0.514 0.071\nSn 0.757 0.514 0.429\nSn 0.429 0.857 0.077\nSn 0.548 0.096 0.250\nSn 0.452 0.904 0.750\nSn 0.243 0.486 0.929\nSn 0.571 0.143 0.923"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2BeCl.\nThe XRD pattern shows main peaks at: 10.0\u00b0(1.0), 20.1\u00b0(0.08), 30.3\u00b0(0.39), 35.2\u00b0(0.78), 40.8\u00b0(0.4), 42.1\u00b0(0.24), 50.5\u00b0(0.06), 51.7\u00b0(0.09), 59.1\u00b0(0.23), 60.1\u00b0(0.12), 67.9\u00b0(0.12), 70.7\u00b0(0.2), 74.3\u00b0(0.07), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71161", "output": "3.13 3.13 8.85\n90 90 90\nZr 0.000 0.000 0.989\nZr 0.500 0.500 0.266\nBe 0.000 0.000 0.439\nCl 0.500 0.500 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfPbO3.\nThe XRD pattern shows main peaks at: 30.5\u00b0(1.0), 43.7\u00b0(0.27), 54.3\u00b0(0.38), 63.5\u00b0(0.16), 72.1\u00b0(0.19), 80.3\u00b0(0.06), 88.3\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8537", "output": "4.14 4.14 4.14\n90 90 90\nHf 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2WBr6.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.68), 16.6\u00b0(0.23), 23.6\u00b0(0.26), 27.7\u00b0(0.12), 29.0\u00b0(0.66), 33.6\u00b0(1.0), 48.3\u00b0(0.69), 57.3\u00b0(0.13), 60.1\u00b0(0.24), 70.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18525", "output": "7.54 7.54 7.54\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nW 0.000 0.000 0.000\nBr 0.239 0.761 0.761\nBr 0.239 0.761 0.239\nBr 0.761 0.239 0.761\nBr 0.761 0.239 0.239\nBr 0.761 0.761 0.239\nBr 0.239 0.239 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Ag.\nThe XRD pattern shows main peaks at: 35.0\u00b0(1.0), 39.9\u00b0(0.37), 57.7\u00b0(0.12), 69.3\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188614", "output": "12.95 3.19 3.19\n90 90 90\nAg 0.833 0.500 0.500\nZr 0.990 0.000 -0.000\nZr 0.160 0.500 0.500\nZr 0.333 0.000 0.000\nZr 0.507 0.500 0.500\nZr 0.677 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsPdRh6.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.05), 40.6\u00b0(1.0), 47.3\u00b0(0.39), 69.0\u00b0(0.25), 83.4\u00b0(0.24), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189918", "output": "3.84 3.84 7.71\n90 90 90\nOs 0.000 0.000 0.500\nPd 0.000 0.000 -0.000\nRh 0.500 0.500 -0.000\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.257\nRh 0.500 -0.000 0.743\nRh 0.000 0.500 0.257\nRh -0.000 0.500 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MgSi.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.14), 24.3\u00b0(0.48), 31.6\u00b0(0.13), 40.2\u00b0(1.0), 42.8\u00b0(0.06), 47.6\u00b0(0.2), 58.2\u00b0(0.17), 64.0\u00b0(0.09), 73.1\u00b0(0.32), 78.4\u00b0(0.07), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154525", "output": "6.34 6.34 6.34\n90 90 90\nLi 0.500 0.500 0.500\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.000\nLi 0.727 0.727 0.727\nLi 0.273 0.273 0.727\nLi 0.273 0.727 0.273\nLi 0.727 0.273 0.273\nMg 0.000 0.000 0.000\nMg 0.500 0.000 0.000\nMg 0.000 0.500 0.000\nMg 0.000 0.000 0.500\nSi 0.254 0.254 0.254\nSi 0.746 0.746 0.254\nSi 0.746 0.254 0.746\nSi 0.254 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Ba.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 33.3\u00b0(0.21), 41.1\u00b0(0.43), 47.8\u00b0(0.15), 53.8\u00b0(0.21), 64.8\u00b0(0.24), 74.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38252", "output": "7.62 7.62 7.62\n60 60 60\nRb 0.000 0.000 0.000\nRb 0.500 0.500 0.500\nRb 0.250 0.250 0.250\nBa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdCl2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.8), 25.4\u00b0(1.0), 27.4\u00b0(0.16), 29.1\u00b0(0.12), 34.5\u00b0(0.13), 36.0\u00b0(0.63), 36.8\u00b0(0.07), 39.5\u00b0(0.46), 48.2\u00b0(0.08), 49.2\u00b0(0.52), 52.3\u00b0(0.09), 53.7\u00b0(0.11), 56.5\u00b0(0.06), 57.4\u00b0(0.15), 60.4\u00b0(0.24), 62.6\u00b0(0.08), 72.3\u00b0(0.05), 83.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172916", "output": "3.69 10.99 3.41\n90 90 90\nPd 0.000 0.000 0.500\nPd 0.500 0.500 -0.000\nCl 0.358 0.364 0.500\nCl 0.642 0.636 0.500\nCl 0.142 0.864 -0.000\nCl 0.858 0.136 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaOF2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.89), 25.4\u00b0(1.0), 28.0\u00b0(0.67), 35.0\u00b0(0.2), 39.7\u00b0(0.11), 41.2\u00b0(0.45), 41.5\u00b0(0.45), 43.0\u00b0(0.09), 47.1\u00b0(0.16), 52.1\u00b0(0.09), 53.3\u00b0(0.11), 55.7\u00b0(0.2), 56.5\u00b0(0.17), 58.0\u00b0(0.11), 59.9\u00b0(0.23), 61.3\u00b0(0.11), 64.7\u00b0(0.12), 68.5\u00b0(0.06), 73.8\u00b0(0.07), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118322", "output": "4.93 4.93 3.86\n112 112 40\nTa 0.500 0.500 0.500\nO 0.500 0.500 0.000\nF 0.144 0.144 0.642\nF 0.856 0.856 0.358"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdPt3.\nThe XRD pattern shows main peaks at: 39.3\u00b0(1.0), 45.7\u00b0(0.37), 66.7\u00b0(0.27), 80.2\u00b0(0.26), 84.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109070", "output": "4.85 4.85 4.85\n131 131 70\nPd 0.000 0.000 0.000\nPt 0.750 0.250 0.500\nPt 0.250 0.750 0.500\nPt 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VMo2As.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.07), 41.2\u00b0(1.0), 59.7\u00b0(0.16), 75.1\u00b0(0.32), 89.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75679", "output": "4.38 4.38 4.38\n60 60 60\nV 0.750 0.750 0.750\nMo 0.000 0.000 0.000\nMo 0.250 0.250 0.250\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.15), 29.0\u00b0(1.0), 41.5\u00b0(0.72), 51.4\u00b0(0.28), 60.1\u00b0(0.13), 68.1\u00b0(0.35), 75.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20647", "output": "4.36 4.36 4.36\n60 60 60\nU 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH2.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 32.1\u00b0(0.34), 37.6\u00b0(0.31), 41.9\u00b0(0.54), 50.2\u00b0(0.33), 54.1\u00b0(0.09), 61.2\u00b0(0.14), 64.3\u00b0(0.11), 70.8\u00b0(0.19), 73.4\u00b0(0.11), 79.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139248", "output": "2.79 4.39 3.38\n89 90 129\nAl 0.757 0.031 0.967\nH 0.569 0.031 0.467\nH 0.438 0.531 0.967"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.43), 28.4\u00b0(0.57), 30.1\u00b0(1.0), 32.5\u00b0(0.73), 33.3\u00b0(0.11), 35.8\u00b0(0.1), 51.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25226", "output": "6.87 6.87 6.87\n85 85 85\nN 0.064 0.542 0.219\nN 0.458 0.781 0.936\nN 0.219 0.064 0.542\nN 0.457 0.457 0.457\nN 0.042 0.564 0.719\nN 0.281 0.958 0.436\nN 0.781 0.936 0.458\nN 0.543 0.543 0.543\nN 0.958 0.436 0.281\nN 0.043 0.043 0.043\nN 0.936 0.458 0.781\nN 0.957 0.957 0.957\nN 0.542 0.219 0.064\nN 0.436 0.281 0.958\nN 0.719 0.042 0.564\nN 0.564 0.719 0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAl3.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.2), 24.9\u00b0(0.92), 27.0\u00b0(0.47), 31.3\u00b0(0.27), 37.1\u00b0(1.0), 39.2\u00b0(0.2), 46.5\u00b0(0.24), 48.2\u00b0(0.21), 51.0\u00b0(0.14), 55.8\u00b0(0.18), 62.0\u00b0(0.22), 68.9\u00b0(0.13), 69.6\u00b0(0.17), 70.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149681", "output": "6.59 6.59 4.60\n90 90 120\nPr 0.667 0.333 0.250\nPr 0.333 0.667 0.750\nAl 0.720 0.860 0.250\nAl 0.140 0.860 0.250\nAl 0.140 0.280 0.250\nAl 0.280 0.140 0.750\nAl 0.860 0.140 0.750\nAl 0.860 0.720 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2TeO6.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.11), 27.4\u00b0(1.0), 35.4\u00b0(0.71), 39.1\u00b0(0.17), 40.6\u00b0(0.06), 53.8\u00b0(0.63), 56.5\u00b0(0.15), 64.0\u00b0(0.12), 68.5\u00b0(0.2), 81.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12968", "output": "4.60 4.60 9.12\n90 90 90\nGa 0.000 0.000 0.335\nGa 0.500 0.500 0.835\nGa 0.500 0.500 0.165\nGa 0.000 0.000 0.665\nTe 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nO 0.698 0.302 0.000\nO 0.198 0.198 0.500\nO 0.802 0.802 0.500\nO 0.302 0.698 0.000\nO 0.693 0.307 0.664\nO 0.807 0.807 0.164\nO 0.307 0.693 0.336\nO 0.193 0.193 0.164\nO 0.193 0.193 0.836\nO 0.807 0.807 0.836\nO 0.693 0.307 0.336\nO 0.307 0.693 0.664"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3P.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.08), 22.2\u00b0(0.17), 34.1\u00b0(1.0), 35.6\u00b0(0.22), 41.5\u00b0(0.29), 55.8\u00b0(0.24), 60.1\u00b0(0.1), 63.0\u00b0(0.16), 71.0\u00b0(0.23), 71.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79055", "output": "5.91 5.91 5.91\n136 136 62\nHo 0.750 0.250 0.500\nHo 0.250 0.750 0.500\nHo 0.500 0.500 0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAgSn.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.08), 31.6\u00b0(1.0), 37.4\u00b0(0.72), 41.2\u00b0(0.16), 47.0\u00b0(0.06), 49.7\u00b0(0.29), 56.8\u00b0(0.06), 61.6\u00b0(0.17), 63.8\u00b0(0.27), 64.3\u00b0(0.08), 67.4\u00b0(0.14), 70.0\u00b0(0.07), 79.7\u00b0(0.08), 86.2\u00b0(0.07), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18850", "output": "4.81 4.81 7.73\n90 90 120\nPr 0.000 0.000 0.751\nPr 0.000 0.000 0.251\nAg 0.667 0.333 0.552\nAg 0.333 0.667 0.052\nSn 0.333 0.667 0.472\nSn 0.667 0.333 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaVN.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.3), 28.7\u00b0(1.0), 39.2\u00b0(0.41), 41.0\u00b0(0.34), 49.3\u00b0(0.2), 49.7\u00b0(0.1), 58.4\u00b0(0.06), 59.4\u00b0(0.1), 62.1\u00b0(0.09), 66.0\u00b0(0.08), 67.3\u00b0(0.13), 69.8\u00b0(0.06), 73.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114718", "output": "3.11 3.11 6.82\n90 90 90\nCa 0.000 0.000 0.309\nV 0.000 0.000 0.753\nN 0.000 0.000 -0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TaHg.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.37), 30.1\u00b0(1.0), 31.4\u00b0(0.3), 45.0\u00b0(0.16), 47.9\u00b0(0.35), 52.5\u00b0(0.33), 59.3\u00b0(0.08), 61.7\u00b0(0.14), 62.5\u00b0(0.13), 71.6\u00b0(0.09), 73.8\u00b0(0.24), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64083", "output": "6.97 6.97 6.97\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nTa 0.000 0.000 0.000\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPdF4.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 28.5\u00b0(0.93), 32.8\u00b0(0.57), 36.8\u00b0(0.05), 46.4\u00b0(0.14), 47.1\u00b0(0.49), 47.6\u00b0(0.15), 55.5\u00b0(0.22), 56.1\u00b0(0.36), 58.1\u00b0(0.12), 59.0\u00b0(0.12), 76.3\u00b0(0.06), 78.4\u00b0(0.17), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117386", "output": "5.45 5.45 5.48\n88 90 90\nCd 0.500 -0.000 0.500\nCd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nF 0.832 0.673 0.840\nF 0.332 0.827 0.160\nF 0.154 0.149 0.661\nF 0.654 0.351 0.339\nF 0.168 0.327 0.160\nF 0.668 0.173 0.840\nF 0.846 0.851 0.339\nF 0.346 0.649 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Hf.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 36.5\u00b0(0.49), 52.6\u00b0(0.35), 62.6\u00b0(0.41), 65.8\u00b0(0.11), 77.6\u00b0(0.05), 86.2\u00b0(0.17), 89.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110846", "output": "4.92 4.92 4.92\n90 90 90\nPm 0.500 0.000 0.500\nPm 0.000 0.500 0.500\nPm 0.500 0.500 0.000\nHf 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi5I.\nThe XRD pattern shows main peaks at: 6.9\u00b0(0.08), 27.1\u00b0(1.0), 36.5\u00b0(0.5), 41.0\u00b0(0.35), 49.8\u00b0(0.21), 56.0\u00b0(0.15), 66.4\u00b0(0.19), 71.7\u00b0(0.14), 74.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123810", "output": "4.41 4.41 12.89\n90 90 120\nBi 0.667 0.333 0.063\nBi 0.667 0.333 0.584\nBi 0.333 0.667 0.437\nBi 0.333 0.667 0.916\nBi 0.000 0.000 0.750\nI 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyMgGa.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.16), 20.2\u00b0(0.29), 24.6\u00b0(0.26), 28.5\u00b0(0.33), 32.0\u00b0(0.85), 35.1\u00b0(1.0), 38.0\u00b0(0.24), 41.0\u00b0(0.25), 43.3\u00b0(0.14), 50.7\u00b0(0.15), 52.6\u00b0(0.23), 56.9\u00b0(0.32), 61.2\u00b0(0.09), 68.8\u00b0(0.21), 71.0\u00b0(0.13), 79.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102142", "output": "7.24 7.24 4.40\n90 90 120\nDy 0.576 -0.000 0.000\nDy -0.000 0.576 0.000\nDy 0.424 0.424 0.000\nMg 0.244 -0.000 0.500\nMg -0.000 0.244 0.500\nMg 0.756 0.756 0.500\nGa 0.333 0.667 0.500\nGa 0.667 0.333 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTl2Pt2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.12), 20.5\u00b0(0.2), 29.1\u00b0(0.28), 30.9\u00b0(1.0), 38.8\u00b0(0.6), 40.3\u00b0(0.49), 41.7\u00b0(0.34), 44.3\u00b0(0.11), 49.3\u00b0(0.15), 56.1\u00b0(0.21), 58.3\u00b0(0.23), 60.4\u00b0(0.15), 65.4\u00b0(0.24), 71.3\u00b0(0.19), 72.3\u00b0(0.06), 74.2\u00b0(0.18), 83.3\u00b0(0.07), 85.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158194", "output": "6.95 6.95 6.95\n140 140 56\nBa 0.000 0.000 0.000\nTl 0.750 0.250 0.500\nTl 0.250 0.750 0.500\nPt 0.393 0.393 -0.000\nPt 0.607 0.607 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThMg2Sc.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.76), 24.0\u00b0(0.59), 34.2\u00b0(1.0), 40.3\u00b0(0.44), 42.2\u00b0(0.17), 49.1\u00b0(0.19), 53.8\u00b0(0.2), 55.3\u00b0(0.25), 61.1\u00b0(0.38), 65.3\u00b0(0.16), 71.9\u00b0(0.12), 75.8\u00b0(0.16), 77.1\u00b0(0.12), 82.1\u00b0(0.18), 85.8\u00b0(0.06), 87.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157389", "output": "5.25 5.25 5.25\n60 60 60\nTh 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nSc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.43), 16.4\u00b0(1.0), 17.7\u00b0(0.34), 20.7\u00b0(0.15), 22.4\u00b0(0.27), 22.9\u00b0(0.24), 23.3\u00b0(0.26), 24.1\u00b0(0.15), 24.4\u00b0(0.18), 27.2\u00b0(0.25), 27.6\u00b0(0.31), 28.9\u00b0(0.15), 29.6\u00b0(0.21), 33.5\u00b0(0.14), 34.8\u00b0(0.16), 37.6\u00b0(0.11), 38.7\u00b0(0.1), 39.5\u00b0(0.07), 45.8\u00b0(0.06), 46.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91448", "output": "5.01 5.44 6.22\n95 92 90\nSi 0.495 0.729 0.131\nSi 0.204 0.227 0.100\nSi 0.854 0.497 0.826\nSi 0.336 0.510 0.528\nO 0.791 0.718 0.022\nO 0.603 0.420 0.655\nO 0.932 0.249 0.949\nO 0.382 0.457 0.033\nO 0.451 0.734 0.391\nO 0.192 0.285 0.364\nO 0.343 0.963 0.043\nO 0.099 0.602 0.689"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Ru.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.08), 29.1\u00b0(0.29), 29.9\u00b0(1.0), 31.2\u00b0(0.55), 32.3\u00b0(0.39), 33.0\u00b0(0.49), 34.9\u00b0(0.17), 36.2\u00b0(0.23), 37.8\u00b0(0.16), 39.1\u00b0(0.17), 40.1\u00b0(0.12), 47.0\u00b0(0.22), 51.4\u00b0(0.29), 54.0\u00b0(0.17), 55.0\u00b0(0.16), 56.3\u00b0(0.12), 56.9\u00b0(0.13), 57.7\u00b0(0.1), 64.2\u00b0(0.11), 75.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153643", "output": "6.55 7.39 10.06\n90 90 90\nLa 0.828 0.172 0.931\nLa 0.328 0.328 0.069\nLa 0.172 0.828 0.431\nLa 0.672 0.672 0.569\nLa 0.172 0.828 0.069\nLa 0.672 0.672 0.931\nLa 0.828 0.172 0.569\nLa 0.328 0.328 0.431\nLa 0.349 0.046 0.750\nLa 0.849 0.454 0.250\nLa 0.651 0.954 0.250\nLa 0.151 0.546 0.750\nRu 0.559 0.381 0.750\nRu 0.059 0.119 0.250\nRu 0.441 0.619 0.250\nRu 0.941 0.881 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2C.\nThe XRD pattern shows main peaks at: 35.9\u00b0(0.95), 60.4\u00b0(1.0), 72.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1330", "output": "3.06 3.06 3.06\n59 60 60\nBe 0.250 0.250 0.250\nBe 0.750 0.750 0.750\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlO.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.7), 11.9\u00b0(1.0), 14.6\u00b0(0.88), 16.9\u00b0(0.48), 18.9\u00b0(0.47), 24.0\u00b0(0.19), 25.5\u00b0(0.21), 26.9\u00b0(0.29), 28.2\u00b0(0.33), 34.2\u00b0(0.07), 35.3\u00b0(0.08), 36.0\u00b0(0.09), 37.3\u00b0(0.09), 38.4\u00b0(0.1), 39.4\u00b0(0.12), 42.0\u00b0(0.06), 43.8\u00b0(0.11), 44.9\u00b0(0.07), 51.2\u00b0(0.08), 52.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137958", "output": "7.41 7.41 10.58\n90 90 90\nAl 0.000 0.000 0.893\nO 0.000 0.000 0.107"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMnAsO.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.08), 30.5\u00b0(1.0), 32.0\u00b0(0.2), 33.6\u00b0(0.14), 38.2\u00b0(0.21), 45.8\u00b0(0.3), 47.6\u00b0(0.08), 53.2\u00b0(0.3), 56.0\u00b0(0.35), 66.8\u00b0(0.1), 68.2\u00b0(0.05), 75.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99563", "output": "3.96 3.96 8.73\n90 90 90\nNd 0.750 0.750 0.860\nNd 0.250 0.250 0.140\nMn 0.250 0.750 0.500\nMn 0.750 0.250 0.500\nAs 0.750 0.750 0.342\nAs 0.250 0.250 0.658\nO 0.250 0.750 0.000\nO 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe XRD pattern shows main peaks at: 10.8\u00b0(1.0), 15.4\u00b0(0.11), 24.4\u00b0(0.53), 31.0\u00b0(0.34), 32.9\u00b0(0.17), 44.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149915", "output": "8.16 8.16 2.62\n90 90 90\nB 0.719 0.000 0.500\nB 0.281 0.000 0.500\nB 0.000 0.281 0.000\nB 0.000 0.719 0.000\nN 0.000 0.719 0.500\nN 0.000 0.281 0.500\nN 0.719 0.000 0.000\nN 0.281 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrPd3.\nThe XRD pattern shows main peaks at: 36.9\u00b0(1.0), 42.9\u00b0(0.53), 62.3\u00b0(0.35), 74.7\u00b0(0.41), 78.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126505", "output": "4.21 4.21 4.21\n90 90 90\nPr 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTlCl.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 25.8\u00b0(0.27), 32.8\u00b0(0.6), 34.6\u00b0(0.44), 40.2\u00b0(0.17), 43.7\u00b0(0.43), 48.4\u00b0(0.22), 54.1\u00b0(0.14), 57.3\u00b0(0.12), 60.9\u00b0(0.22), 62.0\u00b0(0.07), 65.0\u00b0(0.14), 68.4\u00b0(0.11), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186202", "output": "5.18 5.18 3.45\n90 90 120\nLi -0.000 -0.000 0.000\nTl 0.667 0.333 0.500\nCl 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb7Al5Ge8.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.07), 16.9\u00b0(0.08), 21.7\u00b0(0.21), 22.7\u00b0(0.15), 24.6\u00b0(0.2), 28.3\u00b0(0.06), 29.1\u00b0(0.16), 30.7\u00b0(0.18), 31.2\u00b0(0.12), 33.2\u00b0(0.45), 33.7\u00b0(0.2), 35.3\u00b0(1.0), 37.9\u00b0(0.21), 42.8\u00b0(0.28), 50.0\u00b0(0.06), 51.6\u00b0(0.15), 52.5\u00b0(0.1), 55.5\u00b0(0.1), 69.1\u00b0(0.07), 73.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154818", "output": "8.29 8.29 12.85\n84 84 29\nYb 0.000 0.000 0.000\nYb 0.188 0.188 0.131\nYb 0.160 0.160 0.458\nYb 0.840 0.840 0.542\nYb 0.017 0.017 0.700\nYb 0.983 0.983 0.300\nYb 0.812 0.812 0.869\nAl 0.776 0.776 0.301\nAl 0.500 0.500 0.500\nAl 0.610 0.610 0.828\nAl 0.390 0.390 0.172\nAl 0.224 0.224 0.699\nGe 0.347 0.347 0.381\nGe 0.177 0.177 0.895\nGe 0.387 0.387 0.684\nGe 0.552 0.552 0.142\nGe 0.448 0.448 0.858\nGe 0.823 0.823 0.105\nGe 0.653 0.653 0.619\nGe 0.613 0.613 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErPb3.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 37.0\u00b0(0.49), 53.4\u00b0(0.39), 63.6\u00b0(0.46), 66.8\u00b0(0.13), 78.9\u00b0(0.06), 87.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14687", "output": "4.85 4.85 4.85\n90 90 90\nEr 0.000 0.000 0.000\nPb 0.000 0.500 0.500\nPb 0.500 0.500 0.000\nPb 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBe2Cl.\nThe XRD pattern shows main peaks at: 12.2\u00b0(1.0), 24.5\u00b0(0.14), 31.2\u00b0(0.15), 33.6\u00b0(0.29), 40.1\u00b0(0.47), 44.7\u00b0(0.17), 46.5\u00b0(0.1), 49.3\u00b0(0.08), 50.3\u00b0(0.06), 51.6\u00b0(0.06), 65.0\u00b0(0.05), 69.5\u00b0(0.09), 79.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65075", "output": "2.87 2.87 7.26\n90 90 90\nLi 0.500 0.500 0.500\nBe 0.000 0.000 0.752\nBe 0.000 0.000 0.248\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGa2Pt.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.67), 41.3\u00b0(1.0), 48.9\u00b0(0.36), 59.9\u00b0(0.16), 65.9\u00b0(0.15), 75.3\u00b0(0.32), 80.8\u00b0(0.12), 89.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188079", "output": "4.37 4.37 4.37\n60 60 60\nGa 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nPt 0.500 0.500 0.500\nLi -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CuAuF6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.17), 20.8\u00b0(0.13), 29.6\u00b0(1.0), 34.9\u00b0(0.07), 42.4\u00b0(0.31), 52.5\u00b0(0.4), 61.4\u00b0(0.2), 69.7\u00b0(0.06), 77.5\u00b0(0.07), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106405", "output": "6.04 6.04 6.04\n60 60 59\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.735 0.265 0.265\nF 0.265 0.265 0.735\nF 0.265 0.735 0.735\nF 0.265 0.735 0.265\nF 0.735 0.265 0.735\nF 0.735 0.735 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3O2F4.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 29.0\u00b0(0.86), 36.0\u00b0(0.67), 39.7\u00b0(0.1), 40.5\u00b0(0.17), 42.0\u00b0(0.08), 53.3\u00b0(0.47), 54.8\u00b0(0.22), 55.8\u00b0(0.23), 56.3\u00b0(0.21), 60.0\u00b0(0.14), 62.3\u00b0(0.17), 63.3\u00b0(0.06), 69.0\u00b0(0.09), 69.7\u00b0(0.18), 87.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119726", "output": "4.54 5.44 7.52\n85 87 85\nCo 0.509 0.151 0.835\nCo 0.491 0.849 0.165\nCo 0.500 0.500 0.500\nCo -0.000 -0.000 0.500\nCo 0.022 0.320 0.154\nCo 0.978 0.680 0.846\nO 0.308 0.128 0.059\nO 0.303 0.800 0.398\nO 0.697 0.200 0.602\nO 0.692 0.872 0.941\nF 0.215 0.963 0.738\nF 0.785 0.037 0.262\nF 0.804 0.698 0.604\nF 0.785 0.358 0.929\nF 0.711 0.541 0.255\nF 0.289 0.459 0.745\nF 0.215 0.642 0.071\nF 0.196 0.302 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O2F4.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 27.9\u00b0(0.79), 34.6\u00b0(0.53), 37.9\u00b0(0.13), 38.5\u00b0(0.2), 40.7\u00b0(0.16), 44.4\u00b0(0.06), 50.6\u00b0(0.48), 51.6\u00b0(0.21), 53.5\u00b0(0.24), 54.0\u00b0(0.25), 57.8\u00b0(0.13), 59.4\u00b0(0.17), 64.0\u00b0(0.07), 65.5\u00b0(0.09), 66.1\u00b0(0.21), 66.6\u00b0(0.24), 67.2\u00b0(0.06), 81.1\u00b0(0.06), 82.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42302", "output": "7.08 5.71 5.71\n76 74 74\nMn 0.837 0.669 0.669\nMn 0.671 0.351 0.351\nMn 0.329 0.649 0.649\nMn 0.163 0.331 0.331\nMn 0.500 -0.000 0.000\nMn 0.000 0.000 0.000\nO 0.372 0.428 0.428\nO 0.041 0.762 0.762\nO 0.628 0.572 0.572\nO 0.959 0.238 0.238\nF -0.000 0.302 0.698\nF 0.674 0.028 0.643\nF 0.326 0.357 0.972\nF 0.310 0.880 0.880\nF 0.690 0.120 0.120\nF 0.326 0.972 0.357\nF 0.674 0.643 0.028\nF 0.000 0.698 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Co.\nThe XRD pattern shows main peaks at: 32.7\u00b0(0.13), 35.8\u00b0(1.0), 38.5\u00b0(0.22), 40.4\u00b0(0.13), 43.7\u00b0(0.37), 45.4\u00b0(0.3), 60.3\u00b0(0.2), 63.0\u00b0(0.21), 68.6\u00b0(0.1), 72.2\u00b0(0.18), 82.1\u00b0(0.1), 84.5\u00b0(0.07), 86.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149460", "output": "5.24 5.24 5.24\n105 105 116\nZr 0.830 0.670 0.500\nZr 0.170 0.330 0.500\nZr 0.670 0.170 0.841\nZr 0.330 0.830 0.159\nCo 0.250 0.250 0.000\nCo 0.750 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaH6Ir.\nThe XRD pattern shows main peaks at: 21.4\u00b0(1.0), 24.8\u00b0(0.23), 35.3\u00b0(0.69), 41.7\u00b0(0.56), 50.9\u00b0(0.13), 55.8\u00b0(0.2), 63.5\u00b0(0.25), 67.8\u00b0(0.16), 74.8\u00b0(0.06), 78.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103218", "output": "5.08 5.08 5.08\n60 60 60\nNa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nH 0.765 0.235 0.235\nH 0.235 0.765 0.235\nH 0.765 0.765 0.235\nH 0.235 0.765 0.765\nH 0.765 0.235 0.765\nH 0.235 0.235 0.765\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH2O3.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.23), 20.7\u00b0(1.0), 22.7\u00b0(0.49), 28.2\u00b0(0.31), 30.9\u00b0(0.94), 33.8\u00b0(0.28), 36.5\u00b0(0.68), 38.4\u00b0(0.27), 41.0\u00b0(0.28), 42.1\u00b0(0.18), 45.7\u00b0(0.22), 46.3\u00b0(0.17), 48.3\u00b0(0.24), 51.2\u00b0(0.21), 51.6\u00b0(0.2), 52.4\u00b0(0.13), 55.3\u00b0(0.1), 58.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51672", "output": "3.93 5.85 6.33\n89 89 89\nBa 0.000 0.694 0.184\nBa 0.000 0.306 0.684\nH 0.790 0.191 0.215\nH 0.210 0.191 0.215\nH 0.210 0.809 0.714\nH 0.790 0.809 0.714\nO -0.000 0.186 0.117\nO -0.000 0.814 0.617\nO 0.500 0.203 0.386\nO 0.500 -0.203 0.886\nO 0.500 0.458 0.427\nO 0.500 0.542 0.927"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNi3.\nThe XRD pattern shows main peaks at: 39.5\u00b0(0.12), 40.4\u00b0(0.29), 42.4\u00b0(0.49), 45.1\u00b0(0.59), 45.8\u00b0(1.0), 59.3\u00b0(0.07), 60.0\u00b0(0.17), 72.2\u00b0(0.17), 74.0\u00b0(0.08), 79.4\u00b0(0.1), 80.0\u00b0(0.19), 87.5\u00b0(0.2), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19717", "output": "4.26 4.56 5.13\n90 90 90\nNb 0.000 0.651 0.500\nNb 0.500 0.349 0.000\nNi 0.000 0.682 0.000\nNi 0.500 0.318 0.500\nNi 0.500 0.841 0.250\nNi 0.000 0.159 0.250\nNi 0.000 0.159 0.750\nNi 0.500 0.841 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArMo.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.22), 37.6\u00b0(1.0), 46.5\u00b0(0.07), 54.2\u00b0(0.14), 61.3\u00b0(0.1), 67.9\u00b0(0.32), 80.3\u00b0(0.1), 86.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127811", "output": "3.38 3.38 3.38\n90 90 90\nAr 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeKr.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.08), 23.5\u00b0(0.52), 30.8\u00b0(0.2), 33.0\u00b0(1.0), 39.0\u00b0(0.2), 47.7\u00b0(0.35), 54.7\u00b0(0.15), 58.1\u00b0(0.07), 60.3\u00b0(0.23), 65.4\u00b0(0.13), 70.0\u00b0(0.11), 75.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127855", "output": "3.36 3.36 7.58\n90 90 120\nTe 0.333 0.667 0.250\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNi4As2.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.05), 26.9\u00b0(0.14), 34.8\u00b0(0.24), 36.6\u00b0(1.0), 39.0\u00b0(0.36), 42.6\u00b0(0.21), 44.5\u00b0(0.06), 46.3\u00b0(0.4), 48.9\u00b0(0.24), 51.7\u00b0(0.13), 57.7\u00b0(0.12), 61.4\u00b0(0.09), 64.3\u00b0(0.16), 65.2\u00b0(0.06), 69.1\u00b0(0.2), 73.9\u00b0(0.09), 74.5\u00b0(0.11), 83.2\u00b0(0.08), 85.6\u00b0(0.06), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63522", "output": "7.30 7.30 3.73\n90 90 90\nYb 0.000 0.000 0.500\nYb 0.500 0.500 0.000\nNi 0.342 0.085 0.000\nNi 0.658 0.915 0.000\nNi 0.585 0.158 0.500\nNi 0.415 0.842 0.500\nNi 0.842 0.415 0.500\nNi 0.158 0.585 0.500\nNi 0.085 0.342 0.000\nNi 0.915 0.658 0.000\nAs 0.780 0.220 0.000\nAs 0.220 0.780 0.000\nAs 0.720 0.720 0.500\nAs 0.280 0.280 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLiGe.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.26), 19.8\u00b0(0.46), 25.5\u00b0(0.3), 29.6\u00b0(0.43), 32.5\u00b0(0.7), 35.9\u00b0(1.0), 39.4\u00b0(0.17), 40.3\u00b0(0.26), 44.5\u00b0(0.19), 48.3\u00b0(0.11), 50.8\u00b0(0.19), 52.4\u00b0(0.1), 54.8\u00b0(0.22), 57.7\u00b0(0.11), 58.8\u00b0(0.31), 68.2\u00b0(0.1), 70.2\u00b0(0.23), 71.2\u00b0(0.11), 82.7\u00b0(0.06), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13977", "output": "6.98 6.98 4.48\n90 90 119\nYb 0.431 0.000 0.000\nYb 0.569 0.569 0.000\nYb 0.000 0.431 0.000\nLi 0.227 0.227 0.500\nLi 0.000 0.773 0.500\nLi 0.773 0.000 0.500\nGe 0.333 0.667 0.500\nGe 0.667 0.333 0.500\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 34.4\u00b0(0.5), 49.4\u00b0(0.29), 58.7\u00b0(0.33), 61.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-819", "output": "3.69 3.69 3.69\n60 60 60\nAr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTe.\nThe XRD pattern shows main peaks at: 29.2\u00b0(1.0), 41.8\u00b0(0.71), 51.8\u00b0(0.26), 60.5\u00b0(0.12), 68.6\u00b0(0.35), 76.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19893", "output": "4.33 4.33 4.33\n60 60 60\nHo 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmCu2Sn.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.13), 37.7\u00b0(1.0), 54.4\u00b0(0.16), 61.4\u00b0(0.05), 68.0\u00b0(0.32), 80.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42121", "output": "4.77 4.77 4.77\n60 60 60\nPm 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nCu 1.000 1.000 1.000\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2P.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.07), 40.5\u00b0(1.0), 44.4\u00b0(0.51), 47.0\u00b0(0.35), 53.8\u00b0(0.23), 54.7\u00b0(0.13), 65.9\u00b0(0.06), 72.2\u00b0(0.09), 74.5\u00b0(0.17), 79.8\u00b0(0.13), 88.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17987", "output": "5.90 5.90 3.39\n90 90 119\nNi 0.602 -0.000 0.500\nNi -0.000 0.602 0.500\nNi 0.739 0.739 0.000\nNi -0.000 0.261 0.000\nNi 0.398 0.398 0.500\nNi 0.261 -0.000 0.000\nP 0.333 0.667 0.000\nP 0.000 0.000 0.500\nP 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiKr.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.44), 22.3\u00b0(0.59), 30.2\u00b0(0.32), 32.2\u00b0(1.0), 37.8\u00b0(0.33), 45.9\u00b0(0.4), 53.6\u00b0(0.17), 55.5\u00b0(0.11), 58.8\u00b0(0.25), 64.0\u00b0(0.15), 66.6\u00b0(0.13), 72.9\u00b0(0.14), 88.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128477", "output": "3.42 3.42 7.98\n90 90 119\nBi 0.333 0.667 0.250\nKr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BTe2As.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.1), 25.3\u00b0(0.3), 36.1\u00b0(1.0), 42.6\u00b0(0.06), 44.6\u00b0(0.09), 52.0\u00b0(0.16), 58.7\u00b0(0.1), 64.9\u00b0(0.35), 76.6\u00b0(0.1), 82.2\u00b0(0.05), 87.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51265", "output": "4.98 4.98 4.98\n60 60 60\nB 0.500 0.500 0.500\nTe 0.250 0.250 0.250\nTe 0.750 0.750 0.750\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYFe2O5.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.09), 32.5\u00b0(0.46), 33.4\u00b0(1.0), 36.5\u00b0(0.06), 40.9\u00b0(0.16), 46.6\u00b0(0.33), 49.3\u00b0(0.09), 58.6\u00b0(0.38), 60.3\u00b0(0.18), 68.1\u00b0(0.09), 70.2\u00b0(0.12), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159271", "output": "3.90 7.39 7.79\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.500\nY 0.000 0.500 0.000\nY 0.000 0.500 0.500\nFe 0.500 0.723 0.750\nFe 0.500 0.277 0.250\nFe 0.500 0.723 0.250\nFe 0.500 0.277 0.750\nO 0.500 0.000 0.250\nO 0.500 -0.000 0.750\nO 0.000 0.307 0.250\nO 0.000 0.693 0.250\nO 0.000 0.307 0.750\nO 0.500 0.693 -0.000\nO 0.500 0.693 0.500\nO 0.500 0.307 0.000\nO 0.500 0.307 0.500\nO 0.000 0.693 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbIrF6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.33), 19.4\u00b0(0.67), 27.6\u00b0(1.0), 39.4\u00b0(0.41), 44.2\u00b0(0.28), 48.7\u00b0(0.41), 56.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107111", "output": "6.47 6.47 6.47\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nIr 0.000 0.000 0.000\nF 0.779 0.221 0.221\nF 0.221 0.221 0.779\nF 0.221 0.779 0.779\nF 0.221 0.779 0.221\nF 0.779 0.221 0.779\nF 0.779 0.779 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 39.4\u00b0(0.45), 57.0\u00b0(0.3), 68.0\u00b0(0.29), 71.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14677", "output": "3.23 3.23 3.23\n89 120 120\nSc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MnCo.\nThe XRD pattern shows main peaks at: 43.3\u00b0(1.0), 62.9\u00b0(0.15), 79.4\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189441", "output": "4.18 4.18 4.18\n60 60 60\nMn 0.000 -0.000 0.000\nCo 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTi.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.31), 30.2\u00b0(0.51), 36.4\u00b0(0.3), 39.6\u00b0(1.0), 48.0\u00b0(0.25), 60.0\u00b0(0.29), 65.5\u00b0(0.14), 73.8\u00b0(0.19), 74.8\u00b0(0.05), 79.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126262", "output": "2.85 2.85 5.92\n90 90 120\nNa 0.333 0.667 0.250\nTi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaYNi10.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.34), 36.3\u00b0(0.26), 42.2\u00b0(0.33), 43.1\u00b0(1.0), 45.8\u00b0(0.27), 48.3\u00b0(0.15), 59.8\u00b0(0.12), 61.9\u00b0(0.09), 64.0\u00b0(0.18), 70.1\u00b0(0.15), 77.2\u00b0(0.05), 82.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111509", "output": "3.97 4.94 8.57\n90 90 90\nLa 0.000 0.500 0.000\nY 0.000 0.000 0.500\nNi 0.000 0.500 0.338\nNi 0.000 0.000 0.828\nNi 0.000 0.000 0.172\nNi 0.000 0.500 0.662\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.000\nNi 0.500 0.753 0.256\nNi 0.500 0.247 0.744\nNi 0.500 0.247 0.256\nNi 0.500 0.753 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNbO3.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 44.4\u00b0(0.34), 55.2\u00b0(0.35), 64.6\u00b0(0.2), 73.4\u00b0(0.17), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135612", "output": "4.08 4.08 4.08\n90 90 90\nSr 0.500 0.500 0.500\nNb 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiPb.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 24.2\u00b0(0.53), 30.5\u00b0(0.71), 31.9\u00b0(0.84), 37.0\u00b0(0.19), 40.4\u00b0(0.82), 44.7\u00b0(0.26), 49.6\u00b0(0.26), 53.3\u00b0(0.14), 55.9\u00b0(0.26), 56.8\u00b0(0.17), 60.2\u00b0(0.28), 62.6\u00b0(0.22), 66.6\u00b0(0.07), 72.0\u00b0(0.16), 72.8\u00b0(0.11), 75.0\u00b0(0.12), 78.7\u00b0(0.13), 86.7\u00b0(0.07), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178964", "output": "5.62 5.62 3.68\n90 90 120\nSr 0.667 0.333 0.500\nLi 0.000 -0.000 -0.000\nPb 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2CuAg.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.08), 35.8\u00b0(1.0), 51.2\u00b0(0.08), 51.8\u00b0(0.16), 64.2\u00b0(0.15), 64.6\u00b0(0.29), 75.8\u00b0(0.09), 87.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172532", "output": "3.53 3.53 7.14\n90 90 90\nTb 0.500 0.500 0.263\nTb 0.500 0.500 0.737\nCu -0.000 0.000 0.500\nAg -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSm2S3.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.38), 25.7\u00b0(0.09), 27.3\u00b0(0.55), 31.6\u00b0(1.0), 37.8\u00b0(0.07), 45.3\u00b0(0.63), 53.7\u00b0(0.26), 56.3\u00b0(0.17), 65.9\u00b0(0.09), 75.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100423", "output": "4.01 4.01 9.82\n90 90 120\nCa 0.000 0.000 0.000\nSm 0.333 0.667 0.658\nSm 0.667 0.333 0.342\nS 0.333 0.667 0.165\nS 0.667 0.333 0.835\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce4ThO9.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.06), 27.9\u00b0(1.0), 32.0\u00b0(0.12), 32.4\u00b0(0.23), 46.2\u00b0(0.36), 54.5\u00b0(0.14), 55.1\u00b0(0.31), 57.6\u00b0(0.09), 67.9\u00b0(0.05), 74.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52320", "output": "6.78 5.60 6.78\n114 80 114\nCe 0.999 0.986 0.020\nCe 0.420 0.634 0.801\nCe 0.201 0.766 0.380\nCe 0.780 0.213 0.599\nTh 0.600 0.400 0.200\nO 0.100 0.650 0.700\nO 0.316 0.953 0.100\nO 0.700 0.564 0.916\nO 0.469 0.247 0.521\nO 0.731 0.058 0.879\nO 0.500 0.747 0.484\nO 0.279 0.421 0.069\nO 0.921 0.873 0.331\nO 0.884 0.337 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Mg.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.09), 25.5\u00b0(0.18), 26.5\u00b0(1.0), 29.5\u00b0(0.14), 33.0\u00b0(0.39), 44.7\u00b0(0.07), 45.5\u00b0(0.37), 52.2\u00b0(0.19), 59.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102354", "output": "7.01 7.01 7.01\n104 104 120\nSr 0.666 0.834 0.500\nSr 0.334 0.166 0.500\nSr 0.166 0.666 0.831\nSr 0.834 0.334 0.169\nMg 0.250 0.250 0.000\nMg 0.750 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP2W.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 21.6\u00b0(0.25), 27.9\u00b0(0.28), 29.2\u00b0(0.29), 31.5\u00b0(0.91), 32.1\u00b0(0.45), 33.4\u00b0(0.21), 35.4\u00b0(0.39), 40.8\u00b0(0.16), 43.0\u00b0(0.22), 44.0\u00b0(0.94), 45.6\u00b0(0.97), 47.5\u00b0(0.39), 57.6\u00b0(0.2), 68.3\u00b0(0.15), 70.3\u00b0(0.22), 75.2\u00b0(0.22), 76.1\u00b0(0.19), 77.8\u00b0(0.17), 88.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108142", "output": "3.20 5.57 6.12\n90 90 90\nCr 0.500 0.488 0.064\nCr 0.500 0.988 0.936\nP 0.500 0.315 0.701\nP 0.500 0.815 0.299\nP 0.000 0.690 0.835\nP 0.000 0.190 0.165\nW 0.000 0.507 0.443\nW 0.000 0.007 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PBr3.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.55), 26.8\u00b0(1.0), 37.2\u00b0(0.79), 47.4\u00b0(0.28), 51.8\u00b0(0.08), 54.4\u00b0(0.36), 55.3\u00b0(0.12), 59.3\u00b0(0.21), 61.7\u00b0(0.18), 72.8\u00b0(0.15), 79.2\u00b0(0.08), 81.3\u00b0(0.15), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117847", "output": "6.65 6.65 3.53\n90 90 120\nP 0.000 0.000 0.000\nBr 0.350 0.000 0.000\nBr 1.000 0.350 0.000\nBr 0.650 0.650 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WO2F2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.4), 22.9\u00b0(0.08), 25.2\u00b0(1.0), 31.2\u00b0(0.08), 32.7\u00b0(0.18), 34.3\u00b0(0.09), 39.3\u00b0(0.21), 42.5\u00b0(0.12), 46.8\u00b0(0.13), 48.1\u00b0(0.09), 51.8\u00b0(0.08), 54.0\u00b0(0.13), 54.6\u00b0(0.09), 57.2\u00b0(0.08), 59.3\u00b0(0.12), 62.8\u00b0(0.06), 65.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101263", "output": "3.88 3.88 8.51\n90 90 89\nW 0.308 0.308 0.250\nW 0.692 0.692 0.750\nO 0.731 0.233 0.750\nO 0.767 0.269 0.250\nO 0.233 0.731 0.750\nO 0.269 0.767 0.250\nF 0.247 0.247 0.032\nF 0.247 0.247 0.468\nF 0.753 0.753 0.532\nF 0.753 0.753 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTlO2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.43), 31.4\u00b0(1.0), 37.0\u00b0(0.48), 45.0\u00b0(0.14), 55.9\u00b0(0.37), 65.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7793", "output": "5.70 5.70 5.70\n59 59 59\nAl 0.375 0.375 0.375\nAl 0.625 0.625 0.625\nTl 0.875 0.875 0.875\nTl 0.125 0.125 0.125\nO 0.500 -0.000 0.500\nO -0.000 0.500 0.500\nO 0.500 0.500 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeGa.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.72), 27.0\u00b0(0.3), 35.3\u00b0(0.28), 37.9\u00b0(1.0), 41.0\u00b0(0.17), 45.0\u00b0(0.48), 55.2\u00b0(0.18), 63.3\u00b0(0.16), 65.0\u00b0(0.07), 67.6\u00b0(0.18), 70.1\u00b0(0.12), 76.2\u00b0(0.13), 78.2\u00b0(0.14), 81.0\u00b0(0.09), 82.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75030", "output": "2.94 2.94 6.61\n90 90 119\nHf 0.333 0.667 0.678\nBe 0.000 0.000 0.018\nGa 0.667 0.333 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5FeS4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.54), 19.0\u00b0(1.0), 22.6\u00b0(0.08), 27.4\u00b0(0.65), 27.7\u00b0(0.81), 29.8\u00b0(0.2), 32.4\u00b0(0.07), 34.9\u00b0(0.1), 37.6\u00b0(0.17), 40.5\u00b0(0.1), 45.3\u00b0(0.78), 46.1\u00b0(0.2), 46.9\u00b0(0.21), 51.0\u00b0(0.09), 52.7\u00b0(0.12), 54.2\u00b0(0.18), 54.6\u00b0(0.19), 55.1\u00b0(0.13), 61.6\u00b0(0.07), 67.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50395", "output": "5.81 7.75 7.87\n90 90 90\nLi 0.253 0.745 0.212\nLi 0.747 0.755 0.288\nLi 0.209 0.500 0.500\nLi 0.747 0.245 0.712\nLi 0.747 0.755 0.712\nLi 0.747 0.245 0.288\nLi 0.253 0.745 0.788\nLi 0.791 0.000 0.000\nLi 0.253 0.255 0.212\nLi 0.253 0.255 0.788\nFe 0.771 0.500 0.000\nFe 0.229 0.000 0.500\nS 0.446 0.245 0.500\nS 0.987 0.500 0.241\nS 0.554 0.745 0.000\nS 0.554 0.255 0.000\nS 0.987 0.500 0.759\nS 0.013 0.000 0.741\nS 0.446 0.755 0.500\nS 0.013 0.000 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScPb2.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.18), 22.4\u00b0(0.08), 23.8\u00b0(0.5), 29.8\u00b0(0.76), 30.9\u00b0(1.0), 34.0\u00b0(0.14), 37.7\u00b0(0.08), 42.7\u00b0(0.3), 45.8\u00b0(0.33), 49.5\u00b0(0.15), 53.6\u00b0(0.42), 55.6\u00b0(0.26), 62.0\u00b0(0.09), 62.6\u00b0(0.12), 64.4\u00b0(0.08), 70.3\u00b0(0.13), 70.8\u00b0(0.09), 78.7\u00b0(0.12), 80.4\u00b0(0.15), 86.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69078", "output": "4.24 4.24 7.92\n90 90 90\nBa 0.500 0.500 0.766\nSc 0.000 0.000 0.382\nPb 0.000 0.000 0.022\nPb 0.500 0.500 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSmGeSe4.\nThe XRD pattern shows main peaks at: 10.5\u00b0(1.0), 16.4\u00b0(0.34), 19.2\u00b0(0.11), 25.3\u00b0(0.22), 29.0\u00b0(0.48), 30.3\u00b0(0.11), 31.3\u00b0(0.52), 31.7\u00b0(0.41), 33.2\u00b0(0.41), 36.7\u00b0(0.08), 37.7\u00b0(0.33), 38.6\u00b0(0.09), 39.9\u00b0(0.08), 40.7\u00b0(0.3), 42.0\u00b0(0.1), 43.7\u00b0(0.17), 48.5\u00b0(0.18), 51.5\u00b0(0.09), 52.0\u00b0(0.1), 57.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10794", "output": "6.84 7.04 8.88\n90 108 90\nK 0.751 0.707 0.061\nK 0.249 0.207 0.939\nSm 0.269 0.204 0.447\nSm 0.731 0.704 0.553\nGe 0.719 0.237 0.320\nGe 0.281 0.737 0.680\nSe 0.538 0.980 0.730\nSe 0.462 0.480 0.270\nSe 0.492 0.460 0.715\nSe 0.921 0.243 0.148\nSe 0.079 0.743 0.852\nSe 0.067 0.804 0.418\nSe 0.933 0.304 0.582\nSe 0.508 0.960 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2H2C.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.24), 34.5\u00b0(0.26), 36.7\u00b0(1.0), 47.9\u00b0(0.22), 57.4\u00b0(0.22), 63.2\u00b0(0.2), 68.7\u00b0(0.21), 70.1\u00b0(0.16), 77.9\u00b0(0.05), 81.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189514", "output": "3.21 3.21 5.20\n90 90 60\nH 0.667 0.667 0.607\nH 0.333 0.333 0.393\nC 0.000 -0.000 0.000\nTa 0.667 0.667 0.229\nTa 0.333 0.333 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfInAu.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.43), 39.5\u00b0(1.0), 46.7\u00b0(0.22), 57.1\u00b0(0.17), 62.8\u00b0(0.09), 71.7\u00b0(0.32), 76.8\u00b0(0.07), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156446", "output": "4.56 4.56 4.56\n60 60 60\nHf 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaAlFe2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.77), 28.5\u00b0(0.19), 40.7\u00b0(1.0), 48.2\u00b0(0.41), 59.0\u00b0(0.19), 74.2\u00b0(0.36), 88.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109067", "output": "4.43 4.43 4.43\n60 60 60\nPa 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nFe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U4Ga12Co.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.29), 29.5\u00b0(0.47), 36.3\u00b0(1.0), 42.2\u00b0(0.6), 47.5\u00b0(0.18), 52.3\u00b0(0.17), 61.2\u00b0(0.37), 65.4\u00b0(0.1), 69.4\u00b0(0.11), 73.3\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159283", "output": "7.42 7.42 7.42\n109 109 109\nU -0.000 0.500 0.000\nU 0.500 0.500 0.500\nU 0.000 0.000 0.500\nU 0.500 -0.000 -0.000\nGa 0.718 0.718 0.000\nGa 0.282 0.282 -0.000\nGa 0.282 -0.000 0.282\nGa 0.718 0.000 0.718\nGa -0.000 0.282 0.282\nGa 0.500 0.250 0.750\nGa 0.500 0.750 0.250\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGa 0.750 0.500 0.250\nGa 0.250 0.500 0.750\nGa -0.000 0.718 0.718\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZnSn2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.17), 25.9\u00b0(0.06), 32.3\u00b0(0.63), 33.8\u00b0(1.0), 34.6\u00b0(0.06), 44.3\u00b0(0.12), 46.3\u00b0(0.24), 58.5\u00b0(0.42), 61.5\u00b0(0.11), 66.0\u00b0(0.08), 67.5\u00b0(0.09), 71.2\u00b0(0.07), 76.8\u00b0(0.12), 77.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185366", "output": "3.93 3.93 7.18\n90 90 90\nSr 0.500 0.500 0.641\nZn 0.000 0.000 0.918\nSn 0.000 -0.000 0.330\nSn 0.500 0.500 0.121"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2ZnCu.\nThe XRD pattern shows main peaks at: 9.8\u00b0(1.0), 11.3\u00b0(0.35), 16.1\u00b0(0.17), 18.9\u00b0(0.23), 19.7\u00b0(0.21), 22.8\u00b0(0.08), 24.9\u00b0(0.12), 28.0\u00b0(0.09), 29.8\u00b0(0.15), 33.6\u00b0(0.11), 34.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79719", "output": "11.18 11.07 11.07\n59 59 59\nY 0.761 0.000 0.000\nY 0.239 1.000 1.000\nZn 0.500 -0.000 0.000\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSe.\nThe XRD pattern shows main peaks at: 41.7\u00b0(1.0), 60.4\u00b0(0.17), 76.0\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17603", "output": "4.34 4.34 3.07\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nSe 0.000 0.500 0.500\nSe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2PPd.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.47), 29.2\u00b0(1.0), 34.7\u00b0(0.44), 37.0\u00b0(0.26), 41.8\u00b0(0.5), 45.9\u00b0(0.2), 47.8\u00b0(0.69), 57.0\u00b0(0.3), 60.6\u00b0(0.15), 63.8\u00b0(0.08), 65.2\u00b0(0.06), 68.6\u00b0(0.16), 71.7\u00b0(0.12), 73.1\u00b0(0.16), 80.6\u00b0(0.3), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74460", "output": "3.06 3.06 4.86\n90 90 90\nBe 0.000 0.000 0.770\nBe 0.000 0.000 0.230\nP 0.500 0.500 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaAl4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.18), 21.8\u00b0(0.08), 31.1\u00b0(0.58), 36.6\u00b0(1.0), 38.3\u00b0(0.18), 55.3\u00b0(0.21), 59.0\u00b0(0.28), 64.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190775", "output": "5.76 5.76 5.76\n60 60 60\nAl 0.126 0.625 0.625\nAl 0.625 0.625 0.625\nAl 0.625 0.126 0.625\nAl 0.625 0.625 0.126\nCa 0.250 0.250 0.250\nSr 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpCo2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.4), 37.1\u00b0(0.88), 43.8\u00b0(1.0), 45.9\u00b0(0.09), 66.9\u00b0(0.32), 71.6\u00b0(0.34), 79.1\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14649", "output": "4.84 4.84 4.84\n60 60 60\nNp 0.875 0.875 0.875\nNp 0.125 0.125 0.125\nCo 0.500 0.500 0.500\nCo 0.500 0.500 -0.000\nCo -0.000 0.500 0.500\nCo 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSiAs2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.11), 26.5\u00b0(1.0), 28.4\u00b0(0.13), 34.6\u00b0(0.18), 42.9\u00b0(0.24), 44.6\u00b0(0.5), 51.1\u00b0(0.3), 54.2\u00b0(0.13), 62.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8031", "output": "5.97 5.97 6.97\n115 115 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSi 0.750 0.250 0.500\nSi 0.500 0.500 0.000\nAs 0.125 0.587 0.750\nAs 0.837 0.875 0.250\nAs 0.413 0.375 0.250\nAs 0.625 0.163 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCdAg3C6N6.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.14), 18.2\u00b0(1.0), 20.9\u00b0(0.42), 28.0\u00b0(0.75), 30.0\u00b0(0.45), 31.9\u00b0(0.41), 33.6\u00b0(0.05), 35.1\u00b0(0.14), 36.9\u00b0(0.6), 41.4\u00b0(0.27), 42.6\u00b0(0.11), 44.2\u00b0(0.12), 47.0\u00b0(0.16), 53.0\u00b0(0.21), 56.7\u00b0(0.06), 57.9\u00b0(0.27), 66.6\u00b0(0.05), 70.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86189", "output": "6.87 6.87 8.49\n90 90 120\nRb 0.333 0.667 0.000\nCd 0.000 0.000 0.000\nAg 0.508 0.017 0.500\nAg 0.508 0.492 0.500\nAg 0.983 0.492 0.500\nC 0.987 0.344 0.292\nC 0.358 0.344 0.708\nC 0.987 0.642 0.708\nC 0.656 0.642 0.292\nC 0.656 0.013 0.708\nC 0.358 0.013 0.292\nN 0.991 0.263 0.172\nN 0.737 0.728 0.172\nN 0.737 0.009 0.828\nN 0.272 0.263 0.828\nN 0.272 0.009 0.172\nN 0.991 0.728 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CrAs.\nThe XRD pattern shows main peaks at: 40.4\u00b0(1.0), 58.5\u00b0(0.16), 73.5\u00b0(0.32), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75842", "output": "4.46 4.46 4.46\n60 60 60\nNb 0.000 0.000 0.000\nNb 0.250 0.250 0.250\nCr 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3MnBi5.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.12), 28.2\u00b0(0.23), 29.5\u00b0(0.14), 31.5\u00b0(0.95), 32.1\u00b0(0.74), 33.2\u00b0(1.0), 46.9\u00b0(0.33), 49.6\u00b0(0.18), 50.0\u00b0(0.12), 51.1\u00b0(0.26), 52.0\u00b0(0.15), 56.6\u00b0(0.11), 58.0\u00b0(0.09), 62.5\u00b0(0.1), 66.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86851", "output": "9.65 9.65 6.50\n90 90 120\nNd 0.000 0.381 0.750\nNd 0.619 0.000 0.250\nNd 0.619 0.619 0.750\nNd -0.000 0.619 0.250\nNd 0.381 0.381 0.250\nNd 0.381 -0.000 0.750\nMn 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nBi -0.000 0.253 0.250\nBi 0.747 0.747 0.250\nBi 0.000 0.747 0.750\nBi 0.747 -0.000 0.750\nBi 0.667 0.333 0.000\nBi 0.333 0.667 0.500\nBi 0.253 0.000 0.250\nBi 0.333 0.667 0.000\nBi 0.253 0.253 0.750\nBi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd3Cl.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.17), 17.6\u00b0(0.39), 29.7\u00b0(0.23), 31.3\u00b0(0.92), 32.5\u00b0(0.24), 33.5\u00b0(0.68), 36.8\u00b0(1.0), 38.1\u00b0(0.13), 43.7\u00b0(0.16), 46.5\u00b0(0.33), 50.3\u00b0(0.13), 58.8\u00b0(0.14), 59.4\u00b0(0.28), 62.3\u00b0(0.13), 65.4\u00b0(0.09), 68.2\u00b0(0.15), 69.2\u00b0(0.08), 69.7\u00b0(0.08), 70.5\u00b0(0.07), 78.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180438", "output": "6.26 3.14 6.26\n104 62 75\nCd -0.007 0.009 -0.074\nCd 0.475 0.005 0.409\nCd 0.234 0.507 0.168\nCl 0.734 0.006 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNa3V2O8.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.33), 17.4\u00b0(0.28), 21.7\u00b0(1.0), 30.4\u00b0(0.83), 31.3\u00b0(0.64), 33.1\u00b0(0.06), 37.6\u00b0(0.15), 40.3\u00b0(0.12), 43.1\u00b0(0.15), 44.2\u00b0(0.41), 49.1\u00b0(0.22), 50.3\u00b0(0.06), 54.0\u00b0(0.15), 54.6\u00b0(0.23), 56.2\u00b0(0.06), 63.2\u00b0(0.16), 65.3\u00b0(0.06), 72.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117184", "output": "5.88 5.88 6.91\n90 90 120\nTb 0.000 0.000 0.500\nNa 0.333 0.667 0.653\nNa 0.667 0.333 0.347\nNa 0.000 0.000 0.000\nV 0.333 0.667 0.207\nV 0.667 0.333 0.793\nO 0.333 0.667 0.966\nO 0.667 0.333 0.034\nO 0.174 0.826 0.303\nO 0.826 0.174 0.697\nO 0.174 0.348 0.303\nO 0.826 0.652 0.697\nO 0.652 0.826 0.303\nO 0.348 0.174 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi5C.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.06), 26.5\u00b0(0.26), 29.3\u00b0(1.0), 33.5\u00b0(0.44), 36.0\u00b0(0.16), 38.7\u00b0(0.24), 44.9\u00b0(0.36), 54.6\u00b0(0.16), 57.2\u00b0(0.1), 58.8\u00b0(0.23), 60.8\u00b0(0.06), 73.3\u00b0(0.15), 75.5\u00b0(0.08), 78.7\u00b0(0.06), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123788", "output": "4.03 4.03 12.49\n90 90 120\nBi 0.667 0.333 0.151\nBi 0.667 0.333 0.545\nBi 0.333 0.667 0.374\nBi 0.333 0.667 0.929\nBi 0.000 0.000 0.769\nC 0.000 0.000 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaRhSe.\nThe XRD pattern shows main peaks at: 30.5\u00b0(1.0), 38.8\u00b0(0.16), 41.4\u00b0(0.39), 52.2\u00b0(0.21), 58.0\u00b0(0.3), 65.1\u00b0(0.11), 68.7\u00b0(0.19), 75.4\u00b0(0.07), 80.1\u00b0(0.06), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180305", "output": "4.37 4.37 4.65\n90 90 120\nBa -0.000 -0.000 -0.000\nRh 0.333 0.667 0.500\nSe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2Au.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 27.3\u00b0(0.33), 39.0\u00b0(0.73), 46.1\u00b0(0.49), 48.2\u00b0(0.1), 56.3\u00b0(0.13), 70.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190345", "output": "4.62 4.62 4.62\n59 60 60\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nAu 0.750 0.750 0.750\nLi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLiAs.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.15), 22.8\u00b0(0.22), 23.7\u00b0(0.41), 24.8\u00b0(0.13), 26.0\u00b0(0.11), 26.8\u00b0(0.19), 33.5\u00b0(0.37), 34.0\u00b0(0.32), 34.5\u00b0(1.0), 36.8\u00b0(0.22), 40.6\u00b0(0.26), 42.1\u00b0(0.25), 49.5\u00b0(0.09), 50.9\u00b0(0.11), 53.2\u00b0(0.19), 55.1\u00b0(0.15), 57.1\u00b0(0.12), 65.5\u00b0(0.14), 68.1\u00b0(0.1), 72.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168125", "output": "4.29 7.18 7.79\n90 90 90\nLi 0.750 0.351 0.570\nLi 0.750 0.851 0.930\nLi 0.250 0.649 0.430\nLi 0.250 0.149 0.070\nYb 0.750 0.487 0.198\nYb 0.750 0.987 0.302\nYb 0.250 0.513 0.802\nYb 0.250 0.013 0.698\nAs 0.750 0.231 0.898\nAs 0.750 0.731 0.602\nAs 0.250 0.769 0.102\nAs 0.250 0.269 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoAsS.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.77), 19.8\u00b0(0.09), 23.3\u00b0(0.59), 27.3\u00b0(0.09), 28.1\u00b0(0.2), 31.5\u00b0(0.29), 33.9\u00b0(0.23), 36.9\u00b0(0.33), 37.8\u00b0(0.12), 40.5\u00b0(0.14), 42.7\u00b0(0.09), 44.6\u00b0(0.14), 45.2\u00b0(0.14), 47.0\u00b0(0.13), 49.2\u00b0(0.22), 50.0\u00b0(0.15), 55.6\u00b0(0.1), 60.3\u00b0(0.13), 76.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135642", "output": "6.35 6.35 4.76\n90 90 90\nCo 0.306 0.006 0.000\nAs -0.067 -0.074 0.000\nS 0.061 0.323 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4GaSe.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.29), 25.6\u00b0(0.13), 30.1\u00b0(1.0), 31.5\u00b0(0.61), 36.5\u00b0(0.15), 39.9\u00b0(0.08), 45.1\u00b0(0.05), 48.0\u00b0(0.33), 52.6\u00b0(0.35), 55.2\u00b0(0.06), 61.8\u00b0(0.12), 62.6\u00b0(0.24), 74.0\u00b0(0.23), 77.6\u00b0(0.05), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64224", "output": "6.96 6.96 6.96\n60 60 60\nBa 0.122 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.122 0.626\nBa 0.626 0.626 0.122\nGa 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2InPd.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.5), 38.0\u00b0(1.0), 47.0\u00b0(0.14), 54.8\u00b0(0.16), 62.0\u00b0(0.17), 68.7\u00b0(0.3), 81.3\u00b0(0.09), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157325", "output": "4.74 4.74 4.74\n60 60 60\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeP2O7.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 18.5\u00b0(0.83), 21.7\u00b0(0.19), 26.6\u00b0(0.39), 28.6\u00b0(0.25), 29.1\u00b0(0.48), 30.2\u00b0(0.94), 30.7\u00b0(0.64), 32.7\u00b0(0.25), 34.8\u00b0(0.22), 35.5\u00b0(0.16), 42.9\u00b0(0.25), 46.0\u00b0(0.2), 46.9\u00b0(0.16), 51.2\u00b0(0.13), 55.6\u00b0(0.17), 57.5\u00b0(0.18), 58.6\u00b0(0.15), 65.9\u00b0(0.15), 68.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146550", "output": "6.44 6.44 6.75\n66 66 79\nFe 0.311 0.689 0.500\nFe 0.689 0.311 0.500\nP 0.232 0.232 0.429\nP 0.702 0.702 0.050\nP 0.768 0.768 0.571\nP 0.298 0.298 0.950\nO 0.547 0.231 0.814\nO 0.231 0.547 0.814\nO 0.357 0.357 0.505\nO 0.019 0.710 0.485\nO 0.710 0.019 0.485\nO 0.128 0.128 0.038\nO 0.981 0.290 0.515\nO 0.290 0.981 0.515\nO 0.872 0.872 0.962\nO 0.643 0.643 0.495\nO 0.769 0.453 0.186\nO 0.453 0.769 0.186\nO 0.663 0.663 0.844\nO 0.337 0.337 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3Ge4.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.19), 26.5\u00b0(0.23), 30.0\u00b0(0.5), 33.3\u00b0(0.76), 34.3\u00b0(1.0), 35.7\u00b0(0.1), 38.4\u00b0(0.32), 42.1\u00b0(0.3), 44.3\u00b0(0.35), 46.3\u00b0(0.12), 51.9\u00b0(0.11), 54.5\u00b0(0.08), 57.1\u00b0(0.14), 62.8\u00b0(0.16), 65.5\u00b0(0.13), 73.5\u00b0(0.06), 74.6\u00b0(0.07), 75.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117175", "output": "5.73 5.73 14.32\n90 90 138\nTb 0.670 0.330 0.097\nTb 0.330 0.670 0.903\nTb 0.330 0.670 0.597\nTb 0.670 0.330 0.403\nTb 0.954 0.046 0.250\nTb 0.046 0.954 0.750\nGe 0.380 0.620 0.109\nGe 0.620 0.380 0.891\nGe 0.620 0.380 0.609\nGe 0.380 0.620 0.391\nGe 0.225 0.775 0.250\nGe 0.775 0.225 0.750\nGe 0.000 0.000 0.000\nGe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmFe2Si2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.64), 32.1\u00b0(0.12), 36.5\u00b0(0.69), 37.5\u00b0(1.0), 38.1\u00b0(0.17), 46.0\u00b0(0.4), 53.8\u00b0(0.18), 60.1\u00b0(0.29), 61.2\u00b0(0.16), 67.2\u00b0(0.13), 68.4\u00b0(0.21), 79.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15106", "output": "3.94 3.94 5.49\n111 111 90\nTm 0.000 0.000 0.000\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nSi 0.633 0.633 0.265\nSi 0.367 0.367 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuSiO4.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.63), 22.8\u00b0(0.16), 28.7\u00b0(0.48), 35.9\u00b0(1.0), 38.0\u00b0(0.12), 46.6\u00b0(0.18), 47.5\u00b0(0.15), 52.5\u00b0(0.15), 59.5\u00b0(0.15), 60.9\u00b0(0.3), 63.8\u00b0(0.09), 67.3\u00b0(0.06), 71.4\u00b0(0.18), 74.1\u00b0(0.09), 81.3\u00b0(0.06), 83.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52526", "output": "4.40 4.40 5.23\n65 65 90\nLi 0.750 0.250 0.500\nLi 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nSi 0.500 0.500 0.000\nO 0.605 0.170 0.225\nO 0.170 0.605 0.225\nO 0.395 0.395 0.775\nO 0.830 0.830 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnO3.\nThe XRD pattern shows main peaks at: 5.9\u00b0(1.0), 11.8\u00b0(0.12), 17.7\u00b0(0.37), 23.7\u00b0(0.08), 37.2\u00b0(0.09), 43.6\u00b0(0.11), 44.3\u00b0(0.23), 65.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137237", "output": "2.84 2.84 15.03\n89 89 59\nLi 0.500 0.500 0.500\nLi 0.157 0.157 0.149\nLi 0.843 0.843 0.851\nLi 0.500 0.500 -0.000\nMn 0.158 0.158 0.660\nMn 0.842 0.842 0.340\nO 0.829 0.829 0.586\nO 0.513 0.513 0.273\nO 0.172 0.172 0.912\nO 0.171 0.171 0.414\nO 0.828 0.828 0.088\nO 0.487 0.487 0.727"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgAlF6.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.4), 29.7\u00b0(1.0), 30.8\u00b0(0.08), 35.9\u00b0(0.26), 39.4\u00b0(0.15), 47.0\u00b0(0.2), 47.4\u00b0(0.14), 51.7\u00b0(0.36), 58.0\u00b0(0.06), 60.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170444", "output": "7.07 7.13 7.04\n90 60 120\nRb 0.752 0.376 0.374\nRb 0.248 0.624 0.626\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.000\nAl 0.000 0.000 0.500\nAl -0.000 -0.000 0.000\nF 0.895 0.948 0.302\nF 0.665 0.332 0.918\nF 0.246 0.943 0.920\nF 0.246 0.303 0.334\nF 0.246 0.303 0.920\nF 0.246 0.943 0.334\nF 0.105 0.052 0.698\nF 0.335 0.668 0.082\nF 0.754 0.057 0.080\nF 0.754 0.697 0.666\nF 0.754 0.697 0.080\nF 0.754 0.057 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C2S.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 14.8\u00b0(0.35), 21.0\u00b0(0.22), 23.5\u00b0(0.4), 25.8\u00b0(0.16), 29.8\u00b0(0.08), 31.7\u00b0(0.12), 33.5\u00b0(0.05), 38.3\u00b0(0.08), 39.8\u00b0(0.06), 44.1\u00b0(0.13), 48.1\u00b0(0.06), 49.3\u00b0(0.07), 58.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117944", "output": "8.47 4.23 8.47\n90 90 90\nC -0.034 0.000 -0.047\nC 0.166 0.000 -0.007\nS -0.006 0.000 0.207"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZrRh2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.19), 28.5\u00b0(0.17), 40.8\u00b0(1.0), 48.2\u00b0(0.09), 59.1\u00b0(0.15), 66.9\u00b0(0.06), 74.3\u00b0(0.31), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191443", "output": "4.42 4.42 4.42\n60 60 60\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nZr 0.500 0.500 0.500\nLi -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP4.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.51), 30.8\u00b0(0.07), 31.8\u00b0(1.0), 33.2\u00b0(0.67), 36.7\u00b0(0.12), 38.4\u00b0(0.18), 40.5\u00b0(0.24), 43.6\u00b0(0.12), 44.4\u00b0(0.29), 48.6\u00b0(0.37), 50.7\u00b0(0.15), 53.7\u00b0(0.19), 54.1\u00b0(0.41), 55.2\u00b0(0.19), 57.1\u00b0(0.08), 57.7\u00b0(0.3), 62.0\u00b0(0.09), 77.0\u00b0(0.08), 78.1\u00b0(0.07), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21473", "output": "5.23 5.77 6.00\n81 64 69\nCr 0.061 0.250 0.878\nCr 0.939 0.750 0.122\nP 0.493 0.309 0.561\nP 0.946 0.191 0.561\nP 0.184 0.324 0.176\nP 0.640 0.176 0.176\nP 0.816 0.676 0.824\nP 0.360 0.824 0.824\nP 0.054 0.809 0.439\nP 0.507 0.691 0.439"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2N.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.18), 36.7\u00b0(1.0), 40.7\u00b0(0.27), 43.6\u00b0(0.58), 56.5\u00b0(0.08), 61.2\u00b0(0.31), 63.4\u00b0(0.16), 71.5\u00b0(0.07), 75.6\u00b0(0.2), 78.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14922", "output": "4.15 4.15 5.31\n112 112 89\nTi 0.857 0.607 0.714\nTi 0.607 0.857 0.214\nTi 0.393 0.143 0.786\nTi 0.143 0.393 0.286\nN 0.625 0.375 0.250\nN 0.375 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Pm.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.25), 26.8\u00b0(0.28), 28.1\u00b0(1.0), 36.8\u00b0(0.17), 43.5\u00b0(0.2), 48.2\u00b0(0.25), 51.8\u00b0(0.27), 52.6\u00b0(0.19), 66.9\u00b0(0.09), 70.5\u00b0(0.05), 72.8\u00b0(0.1), 76.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111249", "output": "8.33 8.33 6.65\n90 90 120\nBa 0.828 0.172 0.750\nBa 0.343 0.172 0.750\nBa 0.828 0.657 0.750\nBa 0.172 0.828 0.250\nBa 0.657 0.828 0.250\nBa 0.172 0.343 0.250\nPm 0.667 0.333 0.250\nPm 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTiF.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.5), 30.0\u00b0(0.09), 32.8\u00b0(1.0), 40.3\u00b0(0.07), 50.8\u00b0(0.26), 53.2\u00b0(0.19), 54.2\u00b0(0.06), 60.3\u00b0(0.23), 64.0\u00b0(0.12), 76.6\u00b0(0.06), 77.5\u00b0(0.06), 79.5\u00b0(0.09), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179374", "output": "3.44 3.44 6.76\n90 90 120\nNa 0.667 0.333 0.500\nTi -0.000 -0.000 0.000\nF 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBrO.\nThe XRD pattern shows main peaks at: 22.3\u00b0(1.0), 31.9\u00b0(0.49), 39.5\u00b0(0.57), 45.8\u00b0(0.8), 51.3\u00b0(0.14), 51.6\u00b0(0.14), 61.7\u00b0(0.26), 66.9\u00b0(0.12), 71.6\u00b0(0.09), 76.1\u00b0(0.13), 80.3\u00b0(0.08), 84.2\u00b0(0.11), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136110", "output": "4.57 4.57 3.99\n90 90 120\nNa 0.333 0.667 0.000\nBr 0.000 0.000 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Fe8N8.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.29), 30.1\u00b0(0.12), 31.9\u00b0(0.55), 33.0\u00b0(0.21), 36.3\u00b0(0.17), 36.9\u00b0(0.41), 38.3\u00b0(0.15), 39.4\u00b0(0.72), 39.7\u00b0(0.58), 40.0\u00b0(1.0), 49.2\u00b0(0.66), 51.9\u00b0(0.16), 54.9\u00b0(0.18), 58.7\u00b0(0.28), 59.1\u00b0(0.11), 59.8\u00b0(0.15), 63.0\u00b0(0.16), 76.1\u00b0(0.12), 76.8\u00b0(0.13), 80.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139952", "output": "7.65 3.71 8.62\n90 54 75\nMn 0.000 0.500 0.500\nMn 0.412 0.794 0.829\nMn 0.588 0.206 0.171\nFe 0.704 0.148 0.761\nFe 0.114 0.443 0.060\nFe 0.886 0.557 0.940\nFe 0.296 0.852 0.239\nFe 0.646 0.677 0.341\nFe 0.886 0.057 0.312\nFe 0.114 0.943 0.688\nFe 0.354 0.323 0.659\nN 0.891 0.554 0.347\nN 0.192 0.904 0.088\nN 0.808 0.096 0.912\nN 0.414 0.793 0.619\nN 0.586 0.207 0.381\nN 0.695 0.653 0.735\nN 0.305 0.347 0.265\nN 0.109 0.446 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AlAuF6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.5), 20.9\u00b0(0.52), 29.7\u00b0(1.0), 35.0\u00b0(0.5), 42.5\u00b0(0.4), 46.5\u00b0(0.35), 52.7\u00b0(0.35), 61.6\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101500", "output": "6.02 6.02 6.02\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nAl 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nF 0.214 0.214 0.786\nF 0.214 0.786 0.786\nF 0.786 0.786 0.214\nF 0.214 0.786 0.214\nF 0.786 0.214 0.786\nF 0.786 0.214 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.09), 31.0\u00b0(0.08), 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.32), 77.6\u00b0(0.37), 81.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173291", "output": "4.08 4.08 4.08\n90 90 90\nTl 0.000 -0.000 -0.000\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiO2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.5\u00b0(0.46), 38.2\u00b0(0.18), 44.5\u00b0(0.76), 48.7\u00b0(0.14), 59.0\u00b0(0.16), 64.6\u00b0(0.22), 68.0\u00b0(0.15), 81.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18433", "output": "4.97 4.97 4.97\n33 33 33\nLi 1.000 1.000 1.000\nNi 0.500 0.500 0.500\nO 0.759 0.759 0.759\nO 0.241 0.241 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuSe2.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 45.5\u00b0(0.51), 53.8\u00b0(0.28), 54.1\u00b0(0.13), 66.0\u00b0(0.08), 73.2\u00b0(0.12), 83.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8071", "output": "5.66 5.66 6.89\n114 114 90\nGa 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nCu 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nSe 0.370 0.375 0.250\nSe 0.125 0.630 0.750\nSe 0.625 0.120 0.750\nSe 0.880 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SnAu2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.13), 32.2\u00b0(0.06), 33.3\u00b0(0.15), 35.2\u00b0(1.0), 36.1\u00b0(0.42), 41.4\u00b0(0.09), 43.9\u00b0(0.05), 46.1\u00b0(0.07), 48.4\u00b0(0.09), 49.3\u00b0(0.13), 54.1\u00b0(0.08), 62.6\u00b0(0.15), 65.6\u00b0(0.08), 67.3\u00b0(0.05), 69.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52101", "output": "7.87 7.87 7.39\n90 90 90\nEr 0.342 0.658 0.000\nEr 0.158 0.158 0.500\nEr 0.842 0.842 0.500\nEr 0.658 0.342 0.000\nEr 0.180 0.180 0.000\nEr 0.680 0.320 0.500\nEr 0.320 0.680 0.500\nEr 0.820 0.820 0.000\nSn 0.500 0.000 0.250\nSn 0.500 0.000 0.750\nSn 0.000 0.500 0.250\nSn 0.000 0.500 0.750\nAu 0.629 0.629 0.727\nAu 0.371 0.371 0.727\nAu 0.871 0.129 0.227\nAu 0.129 0.871 0.227\nAu 0.629 0.629 0.273\nAu 0.129 0.871 0.773\nAu 0.871 0.129 0.773\nAu 0.371 0.371 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3W.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.36), 35.4\u00b0(0.27), 43.7\u00b0(1.0), 50.9\u00b0(0.47), 57.4\u00b0(0.16), 63.5\u00b0(0.11), 74.8\u00b0(0.3), 80.2\u00b0(0.08), 85.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36169", "output": "3.59 3.59 3.59\n90 90 90\nCo 0.500 0.500 0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3C.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.15), 24.9\u00b0(0.12), 30.6\u00b0(1.0), 35.5\u00b0(0.44), 39.8\u00b0(0.07), 51.0\u00b0(0.28), 60.7\u00b0(0.29), 63.7\u00b0(0.08), 83.2\u00b0(0.11), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125008", "output": "5.06 5.06 5.06\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoB2C2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 25.2\u00b0(0.27), 33.6\u00b0(0.43), 34.8\u00b0(0.96), 42.4\u00b0(0.6), 48.2\u00b0(0.19), 51.7\u00b0(0.1), 54.4\u00b0(0.29), 55.2\u00b0(0.22), 57.5\u00b0(0.19), 60.8\u00b0(0.3), 63.0\u00b0(0.14), 73.3\u00b0(0.1), 76.3\u00b0(0.12), 78.3\u00b0(0.21), 80.5\u00b0(0.09), 81.1\u00b0(0.1), 86.0\u00b0(0.12), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23420", "output": "5.34 5.34 3.54\n90 90 90\nHo 0.500 0.500 0.000\nHo 0.000 0.000 0.000\nB 0.137 0.637 0.500\nB 0.637 0.863 0.500\nB 0.863 0.363 0.500\nB 0.363 0.137 0.500\nC 0.838 0.662 0.500\nC 0.338 0.838 0.500\nC 0.662 0.162 0.500\nC 0.162 0.338 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb8Ga.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.27), 29.8\u00b0(0.22), 31.0\u00b0(0.07), 32.5\u00b0(1.0), 34.4\u00b0(0.61), 51.2\u00b0(0.36), 62.0\u00b0(0.15), 63.1\u00b0(0.1), 84.5\u00b0(0.12), 85.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130056", "output": "3.57 3.57 24.31\n90 90 120\nTb 0.000 0.000 0.209\nTb 0.667 0.333 0.089\nTb 0.667 0.333 0.325\nTb 0.667 0.333 0.558\nTb 0.333 0.667 0.442\nTb 0.333 0.667 0.675\nTb 0.333 0.667 0.911\nTb 0.000 0.000 0.791\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaMg6.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.18), 23.2\u00b0(0.21), 26.6\u00b0(0.06), 30.4\u00b0(0.08), 31.6\u00b0(0.39), 34.5\u00b0(0.44), 35.1\u00b0(0.69), 36.2\u00b0(1.0), 47.5\u00b0(0.22), 54.8\u00b0(0.2), 57.1\u00b0(0.1), 62.2\u00b0(0.13), 62.9\u00b0(0.19), 66.4\u00b0(0.22), 68.8\u00b0(0.19), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94731", "output": "6.71 6.45 5.19\n90 90 118\nLi 0.182 0.841 0.250\nCa 0.147 0.324 0.250\nMg 0.651 0.325 0.250\nMg 0.651 0.826 0.250\nMg 0.345 0.168 0.750\nMg 0.345 0.677 0.750\nMg 0.818 0.159 0.750\nMg 0.860 0.680 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNi3.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.1), 35.0\u00b0(0.09), 43.2\u00b0(1.0), 50.3\u00b0(0.45), 73.9\u00b0(0.25), 89.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126309", "output": "3.63 3.63 3.63\n90 90 90\nMg 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaI2O4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.29), 23.2\u00b0(0.59), 26.1\u00b0(0.57), 27.4\u00b0(0.31), 31.1\u00b0(0.27), 31.9\u00b0(1.0), 35.5\u00b0(0.1), 38.3\u00b0(0.1), 38.9\u00b0(0.24), 39.2\u00b0(0.16), 40.0\u00b0(0.11), 43.7\u00b0(0.21), 51.3\u00b0(0.12), 51.9\u00b0(0.13), 52.6\u00b0(0.11), 54.9\u00b0(0.1), 56.0\u00b0(0.1), 56.4\u00b0(0.14), 57.8\u00b0(0.11), 67.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121982", "output": "9.18 3.75 7.09\n79 90 90\nCa 0.500 -0.000 0.500\nCa 0.000 0.000 0.000\nI 0.865 0.732 0.615\nI 0.365 0.268 0.885\nI 0.135 0.268 0.385\nI 0.635 0.732 0.115\nO 0.354 0.465 0.604\nO 0.854 0.535 0.896\nO 0.646 0.535 0.396\nO 0.146 0.465 0.104\nO 0.051 -0.039 0.678\nO 0.551 0.039 0.822\nO 0.949 0.039 0.322\nO 0.449 -0.039 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pt3N.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.29), 32.8\u00b0(0.24), 40.4\u00b0(1.0), 47.0\u00b0(0.49), 53.0\u00b0(0.13), 58.5\u00b0(0.1), 68.7\u00b0(0.33), 73.5\u00b0(0.06), 82.8\u00b0(0.36), 87.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128082", "output": "3.86 3.86 3.86\n90 90 90\nPt 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nPt 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2Ni.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.83), 46.9\u00b0(1.0), 55.7\u00b0(0.35), 68.6\u00b0(0.15), 87.2\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20751", "output": "3.87 3.87 3.87\n60 60 60\nSi 0.750 0.750 0.750\nSi 0.250 0.250 0.250\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHO2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(1.0), 24.1\u00b0(0.2), 26.6\u00b0(0.15), 30.4\u00b0(0.22), 32.2\u00b0(0.16), 38.4\u00b0(0.12), 39.6\u00b0(0.43), 47.9\u00b0(0.16), 50.7\u00b0(0.07), 60.6\u00b0(0.12), 67.0\u00b0(0.12), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30453", "output": "13.77 3.04 3.83\n90 90 90\nGa 0.183 0.750 0.405\nGa 0.317 0.250 0.905\nGa 0.683 0.750 0.095\nGa 0.817 0.250 0.595\nH 0.051 0.250 0.621\nH 0.449 0.750 0.121\nH 0.551 0.250 0.879\nH 0.949 0.750 0.379\nO 0.089 0.250 0.405\nO 0.286 0.250 0.408\nO 0.214 0.750 0.908\nO 0.411 0.750 0.905\nO 0.589 0.250 0.095\nO 0.786 0.250 0.092\nO 0.714 0.750 0.592\nO 0.911 0.750 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2Pb.\nThe XRD pattern shows main peaks at: 20.1\u00b0(1.0), 23.3\u00b0(0.18), 33.1\u00b0(0.95), 39.1\u00b0(0.53), 47.6\u00b0(0.16), 59.2\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99805", "output": "5.41 5.41 5.41\n60 60 60\nLi 0.500 0.500 0.500\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5Sb3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.05), 28.5\u00b0(0.16), 30.4\u00b0(0.3), 30.8\u00b0(0.2), 33.7\u00b0(1.0), 34.7\u00b0(0.48), 35.0\u00b0(0.77), 44.5\u00b0(0.08), 50.0\u00b0(0.22), 53.5\u00b0(0.13), 53.9\u00b0(0.28), 55.7\u00b0(0.16), 59.0\u00b0(0.1), 67.3\u00b0(0.15), 70.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154666", "output": "8.97 8.97 6.26\n90 90 120\nDy 0.333 0.667 0.000\nDy 0.667 0.333 0.500\nDy 0.667 0.333 0.000\nDy 0.333 0.667 0.500\nDy 0.246 0.000 0.250\nDy 0.000 0.246 0.250\nDy 0.754 0.754 0.250\nDy 0.754 1.000 0.750\nDy 1.000 0.754 0.750\nDy 0.246 0.246 0.750\nSb 0.612 1.000 0.250\nSb 1.000 0.612 0.250\nSb 0.388 0.388 0.250\nSb 0.388 0.000 0.750\nSb 0.000 0.388 0.750\nSb 0.612 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UOs2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.23), 37.8\u00b0(0.49), 39.6\u00b0(1.0), 44.1\u00b0(0.13), 48.0\u00b0(0.11), 61.9\u00b0(0.19), 63.1\u00b0(0.12), 68.7\u00b0(0.19), 69.4\u00b0(0.15), 81.2\u00b0(0.11), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151945", "output": "5.46 5.46 8.27\n90 90 120\nU 0.667 0.333 0.087\nU 0.333 0.667 0.587\nU 0.333 0.667 0.913\nU 0.667 0.333 0.413\nOs 0.000 0.000 0.000\nOs 0.000 0.000 0.500\nOs 0.655 0.827 0.250\nOs 0.172 0.827 0.250\nOs 0.172 0.345 0.250\nOs 0.345 0.173 0.750\nOs 0.828 0.173 0.750\nOs 0.828 0.655 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGe7.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.07), 27.5\u00b0(1.0), 35.7\u00b0(0.1), 39.3\u00b0(0.07), 45.7\u00b0(0.67), 54.1\u00b0(0.4), 66.6\u00b0(0.1), 73.5\u00b0(0.15), 84.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127386", "output": "5.62 5.62 5.62\n90 90 90\nBe 0.500 0.500 0.500\nGe 0.734 0.734 0.734\nGe 0.500 0.000 0.000\nGe 0.734 0.266 0.266\nGe 0.000 0.500 0.000\nGe 0.266 0.734 0.266\nGe 0.000 0.000 0.500\nGe 0.266 0.266 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2O3F.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.99), 29.1\u00b0(0.9), 37.1\u00b0(1.0), 39.9\u00b0(0.17), 41.4\u00b0(0.14), 43.1\u00b0(0.11), 54.2\u00b0(0.54), 54.9\u00b0(0.2), 57.0\u00b0(0.5), 60.4\u00b0(0.15), 63.3\u00b0(0.09), 64.9\u00b0(0.15), 67.2\u00b0(0.06), 70.6\u00b0(0.28), 71.4\u00b0(0.09), 72.7\u00b0(0.11), 80.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44138", "output": "4.53 5.38 5.38\n115 94 85\nFe 0.500 0.000 0.500\nFe 0.500 0.500 0.000\nFe 0.000 0.500 0.500\nFe 0.000 0.000 0.000\nO 0.821 0.162 0.338\nO 0.695 0.152 0.846\nO 0.695 0.654 0.348\nO 0.305 0.848 0.154\nO 0.305 0.346 0.652\nO 0.179 0.838 0.662\nF 0.781 0.639 0.861\nF 0.219 0.361 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CaSi.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.06), 34.7\u00b0(1.0), 49.9\u00b0(0.16), 62.2\u00b0(0.3), 73.3\u00b0(0.1), 83.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103068", "output": "5.17 5.17 5.17\n60 60 60\nNa 0.500 0.500 0.500\nNa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNO.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 38.3\u00b0(0.08), 39.8\u00b0(0.34), 48.7\u00b0(0.47), 55.9\u00b0(0.19), 56.5\u00b0(0.17), 64.7\u00b0(0.28), 71.4\u00b0(0.12), 72.1\u00b0(0.05), 77.8\u00b0(0.11), 85.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121173", "output": "5.24 5.24 5.24\n138 138 60\nAl 0.016 0.016 0.000\nAl 0.766 0.266 0.500\nN 0.511 0.011 0.500\nN 0.761 0.761 0.000\nO 0.223 0.223 0.000\nO 0.973 0.473 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn.\nThe XRD pattern shows main peaks at: 45.3\u00b0(1.0), 47.9\u00b0(0.54), 50.3\u00b0(0.37), 57.4\u00b0(0.07), 65.9\u00b0(0.07), 81.7\u00b0(0.28), 87.4\u00b0(0.19), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25191", "output": "6.01 6.01 6.01\n90 90 90\nMn 0.052 0.052 0.052\nMn 0.553 0.625 0.303\nMn 0.947 0.375 0.803\nMn 0.303 0.553 0.625\nMn 0.447 0.125 0.197\nMn 0.053 0.875 0.697\nMn 0.803 0.947 0.375\nMn 0.197 0.447 0.125\nMn 0.875 0.697 0.053\nMn 0.375 0.803 0.947\nMn 0.125 0.197 0.447\nMn 0.698 0.698 0.698\nMn 0.948 0.552 0.448\nMn 0.552 0.448 0.948\nMn 0.448 0.948 0.552\nMn 0.198 0.802 0.302\nMn 0.802 0.302 0.198\nMn 0.302 0.198 0.802\nMn 0.697 0.053 0.875\nMn 0.625 0.303 0.553"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAlPd.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.55), 28.2\u00b0(0.06), 33.3\u00b0(0.43), 34.8\u00b0(1.0), 37.2\u00b0(0.1), 40.7\u00b0(0.42), 42.6\u00b0(0.13), 45.7\u00b0(0.24), 46.9\u00b0(0.06), 48.5\u00b0(0.08), 49.1\u00b0(0.09), 53.2\u00b0(0.09), 54.5\u00b0(0.07), 56.2\u00b0(0.06), 58.9\u00b0(0.08), 62.8\u00b0(0.13), 66.4\u00b0(0.08), 70.2\u00b0(0.11), 72.4\u00b0(0.06), 77.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152274", "output": "4.44 6.94 7.75\n90 90 90\nY 0.250 0.029 0.317\nY 0.750 0.471 0.817\nY 0.750 0.971 0.683\nY 0.250 0.529 0.183\nAl 0.250 0.150 0.934\nAl 0.750 0.350 0.434\nAl 0.750 0.850 0.066\nAl 0.250 0.650 0.566\nPd 0.250 0.275 0.613\nPd 0.750 0.225 0.113\nPd 0.750 0.725 0.387\nPd 0.250 0.775 0.887"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCuHSeO5.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.12), 19.4\u00b0(0.2), 22.5\u00b0(0.13), 24.6\u00b0(0.72), 25.8\u00b0(1.0), 27.0\u00b0(0.11), 28.8\u00b0(0.51), 29.9\u00b0(0.22), 30.5\u00b0(0.17), 31.6\u00b0(0.32), 32.6\u00b0(0.11), 33.2\u00b0(0.4), 34.2\u00b0(0.39), 37.8\u00b0(0.48), 39.9\u00b0(0.11), 42.3\u00b0(0.17), 44.3\u00b0(0.14), 50.7\u00b0(0.18), 53.2\u00b0(0.3), 62.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85793", "output": "9.12 5.97 4.59\n90 94 90\nTl 0.612 0.250 0.884\nTl 0.388 0.750 0.116\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.000\nH 0.901 0.250 0.591\nH 0.099 0.750 0.409\nSe 0.234 0.250 0.512\nSe 0.766 0.750 0.488\nO 0.619 0.750 0.677\nO 0.381 0.250 0.323\nO 0.222 0.017 0.708\nO 0.778 0.517 0.292\nO 0.898 0.250 0.805\nO 0.222 0.483 0.708\nO 0.102 0.750 0.195\nO 0.073 0.250 0.275\nO 0.778 0.983 0.292\nO 0.927 0.750 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSe2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.07), 17.3\u00b0(0.07), 25.2\u00b0(0.41), 25.9\u00b0(0.24), 27.1\u00b0(0.52), 28.7\u00b0(1.0), 29.3\u00b0(0.42), 37.4\u00b0(0.19), 37.9\u00b0(0.12), 43.9\u00b0(0.18), 45.3\u00b0(0.34), 48.9\u00b0(0.4), 49.3\u00b0(0.17), 51.7\u00b0(0.07), 52.4\u00b0(0.16), 53.6\u00b0(0.38), 55.3\u00b0(0.07), 68.2\u00b0(0.12), 77.5\u00b0(0.09), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10083", "output": "6.57 6.87 8.24\n90 90 90\nLi 0.002 0.587 0.878\nLi 0.502 0.413 0.122\nLi 0.502 0.913 0.378\nLi 0.002 0.087 0.622\nAl 1.000 0.575 0.374\nAl 0.500 0.425 0.626\nAl 0.500 0.925 0.874\nAl 1.000 0.075 0.126\nSe 0.116 0.908 0.366\nSe 0.616 0.092 0.634\nSe 0.616 0.592 0.866\nSe 0.116 0.408 0.134\nSe 0.632 0.567 0.382\nSe 0.132 0.433 0.618\nSe 0.132 0.933 0.882\nSe 0.632 0.067 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2InAgF6.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.53), 28.4\u00b0(1.0), 40.6\u00b0(0.43), 45.6\u00b0(0.26), 50.2\u00b0(0.37), 58.7\u00b0(0.27), 73.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107117", "output": "6.29 6.29 6.29\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.235 0.235 0.765\nF 0.235 0.765 0.765\nF 0.765 0.765 0.235\nF 0.235 0.765 0.235\nF 0.765 0.235 0.765\nF 0.765 0.235 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSbO4.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.26), 18.1\u00b0(1.0), 20.2\u00b0(0.08), 34.1\u00b0(0.56), 35.3\u00b0(0.25), 36.7\u00b0(0.15), 41.0\u00b0(0.21), 42.3\u00b0(0.37), 45.1\u00b0(0.1), 47.5\u00b0(0.06), 54.3\u00b0(0.06), 56.4\u00b0(0.15), 59.4\u00b0(0.07), 60.3\u00b0(0.26), 62.6\u00b0(0.15), 63.2\u00b0(0.06), 64.5\u00b0(0.05), 71.9\u00b0(0.08), 74.7\u00b0(0.06), 78.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44771", "output": "5.89 6.15 6.15\n60 61 61\nLi 0.143 0.107 0.107\nLi 0.857 0.893 0.893\nCo -0.000 0.500 0.500\nCo 0.500 0.500 0.500\nSb 0.500 -0.000 0.500\nSb 0.500 0.500 0.000\nO 0.264 0.254 0.254\nO 0.275 0.244 0.707\nO 0.275 0.707 0.244\nO 0.729 0.254 0.254\nO 0.271 0.746 0.746\nO 0.725 0.756 0.293\nO 0.725 0.293 0.756\nO 0.736 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPrC4.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 27.3\u00b0(0.37), 32.4\u00b0(0.58), 42.8\u00b0(0.42), 46.4\u00b0(0.19), 47.8\u00b0(0.3), 54.3\u00b0(0.33), 54.7\u00b0(0.21), 66.4\u00b0(0.09), 67.8\u00b0(0.06), 68.8\u00b0(0.2), 74.5\u00b0(0.08), 75.9\u00b0(0.06), 77.1\u00b0(0.09), 83.6\u00b0(0.13), 87.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108762", "output": "3.91 3.91 6.54\n90 90 90\nLa 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nC 0.000 0.000 0.599\nC 0.500 0.500 0.099\nC 0.500 0.500 0.901\nC 0.000 0.000 0.401"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuBrO.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.29), 22.8\u00b0(0.05), 25.2\u00b0(0.31), 32.2\u00b0(1.0), 39.6\u00b0(0.1), 45.8\u00b0(0.23), 47.7\u00b0(0.1), 52.3\u00b0(0.11), 53.0\u00b0(0.09), 57.1\u00b0(0.39), 57.6\u00b0(0.14), 66.8\u00b0(0.07), 67.4\u00b0(0.07), 72.0\u00b0(0.09), 76.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18481", "output": "3.96 3.96 7.80\n90 90 90\nPu 0.000 0.500 0.846\nPu 0.500 0.000 0.154\nBr 0.500 0.000 0.649\nBr 0.000 0.500 0.351\nO 0.500 0.500 0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbO.\nThe XRD pattern shows main peaks at: 34.4\u00b0(0.92), 40.0\u00b0(1.0), 57.8\u00b0(0.61), 69.1\u00b0(0.42), 72.6\u00b0(0.2), 86.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15019", "output": "3.19 3.19 3.19\n59 59 60\nNb 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.31), 20.8\u00b0(0.07), 26.8\u00b0(0.71), 31.4\u00b0(0.21), 32.5\u00b0(1.0), 35.2\u00b0(0.49), 36.8\u00b0(0.08), 42.3\u00b0(0.06), 47.9\u00b0(0.24), 49.6\u00b0(0.08), 50.6\u00b0(0.16), 56.2\u00b0(0.09), 58.2\u00b0(0.14), 59.9\u00b0(0.13), 60.8\u00b0(0.11), 61.5\u00b0(0.25), 82.2\u00b0(0.09), 85.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191828", "output": "3.61 3.61 8.54\n90 90 90\nNa 0.500 -0.000 0.660\nNa 0.000 0.500 0.340\nLi 0.500 0.000 0.089\nLi -0.000 0.500 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZnRh2.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.05), 38.8\u00b0(0.6), 39.9\u00b0(1.0), 56.1\u00b0(0.2), 59.2\u00b0(0.06), 71.0\u00b0(0.37), 73.1\u00b0(0.13), 83.3\u00b0(0.06), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191688", "output": "3.28 3.28 6.24\n90 90 90\nY 0.500 0.500 0.250\nZn 0.500 0.500 0.750\nRh 0.000 0.000 0.972\nRh 0.000 0.000 0.528"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PRh3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.14), 33.4\u00b0(0.13), 41.2\u00b0(1.0), 47.9\u00b0(0.42), 54.0\u00b0(0.06), 70.1\u00b0(0.27), 84.7\u00b0(0.35), 89.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126584", "output": "3.79 3.79 3.79\n90 90 90\nP 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Ga.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 38.2\u00b0(0.5), 55.2\u00b0(0.36), 65.8\u00b0(0.42), 69.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106621", "output": "4.71 4.71 4.71\n90 90 90\nY 0.000 0.500 0.500\nY 0.500 0.000 0.500\nY 0.500 0.500 0.000\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCuPbS3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.09), 22.3\u00b0(1.0), 25.4\u00b0(0.45), 27.5\u00b0(0.44), 29.7\u00b0(0.36), 30.8\u00b0(0.14), 32.1\u00b0(0.88), 32.8\u00b0(0.07), 35.7\u00b0(0.75), 41.1\u00b0(0.32), 42.8\u00b0(0.1), 45.6\u00b0(0.71), 46.5\u00b0(0.25), 52.2\u00b0(0.22), 54.9\u00b0(0.14), 55.5\u00b0(0.26), 56.7\u00b0(0.08), 59.9\u00b0(0.2), 61.8\u00b0(0.12), 67.2\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171723", "output": "3.90 6.78 10.10\n90 90 73\nEr 1.000 0.000 0.495\nEr 0.000 1.000 0.995\nCu 0.468 0.064 0.245\nCu 0.532 0.936 0.745\nPb 0.752 0.495 0.245\nPb 0.248 0.505 0.745\nS 0.362 0.275 0.432\nS 0.638 0.725 0.559\nS 0.362 0.275 0.059\nS 0.638 0.725 0.932\nS 0.076 0.848 0.245\nS 0.924 0.152 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu2As2.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.19), 31.3\u00b0(1.0), 33.4\u00b0(0.67), 42.2\u00b0(0.59), 43.4\u00b0(0.14), 44.8\u00b0(0.18), 53.5\u00b0(0.45), 56.9\u00b0(0.31), 61.2\u00b0(0.19), 64.9\u00b0(0.06), 80.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4624", "output": "4.28 4.28 6.49\n109 109 90\nBa 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nAs 0.638 0.638 0.276\nAs 0.362 0.362 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAl3.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.17), 24.7\u00b0(0.97), 26.5\u00b0(0.49), 30.8\u00b0(0.26), 36.6\u00b0(1.0), 39.1\u00b0(0.22), 41.1\u00b0(0.18), 45.7\u00b0(0.23), 46.9\u00b0(0.06), 47.9\u00b0(0.22), 50.6\u00b0(0.14), 54.7\u00b0(0.19), 58.0\u00b0(0.13), 60.9\u00b0(0.23), 62.6\u00b0(0.1), 67.6\u00b0(0.13), 69.2\u00b0(0.31), 74.0\u00b0(0.12), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150189", "output": "6.71 6.71 4.60\n90 90 120\nLa 0.333 0.667 0.250\nLa 0.667 0.333 0.750\nAl 0.862 0.724 0.250\nAl 0.276 0.138 0.250\nAl 0.862 0.138 0.250\nAl 0.138 0.276 0.750\nAl 0.724 0.862 0.750\nAl 0.138 0.862 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3CO3F.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.1), 23.1\u00b0(0.22), 26.8\u00b0(0.13), 27.3\u00b0(1.0), 28.7\u00b0(0.42), 30.5\u00b0(0.59), 35.7\u00b0(0.19), 37.2\u00b0(0.19), 38.6\u00b0(0.15), 39.6\u00b0(0.14), 46.4\u00b0(0.25), 49.4\u00b0(0.22), 49.9\u00b0(0.21), 51.7\u00b0(0.27), 58.1\u00b0(0.24), 59.3\u00b0(0.07), 67.9\u00b0(0.12), 72.6\u00b0(0.13), 80.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153701", "output": "6.23 7.69 7.69\n60 90 90\nTl 0.750 0.079 0.753\nTl 0.250 0.921 0.247\nTl 0.750 0.253 0.168\nTl 0.250 0.747 0.832\nTl 0.750 0.668 0.579\nTl 0.250 0.332 0.421\nC 0.750 0.667 0.167\nC 0.250 0.333 0.833\nO 0.750 0.488 0.326\nO 0.250 0.512 0.674\nO 0.750 0.687 0.988\nO 0.250 0.313 0.012\nO 0.750 0.826 0.187\nO 0.250 0.174 0.813\nF 0.000 -0.000 0.500\nF 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Se.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.65), 9.7\u00b0(1.0), 12.5\u00b0(0.95), 13.8\u00b0(0.47), 15.9\u00b0(0.64), 18.6\u00b0(0.29), 19.5\u00b0(0.2), 21.1\u00b0(0.45), 21.9\u00b0(0.3), 23.3\u00b0(0.45), 25.2\u00b0(0.14), 27.1\u00b0(0.23), 27.6\u00b0(0.13), 28.9\u00b0(0.13), 31.1\u00b0(0.16), 32.1\u00b0(0.26), 32.5\u00b0(0.14), 35.0\u00b0(0.13), 36.5\u00b0(0.14), 39.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116305", "output": "9.09 9.09 11.22\n90 90 90\nLi 0.000 0.000 0.195\nLi 0.000 0.000 0.805\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeRu2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.46), 42.3\u00b0(1.0), 50.1\u00b0(0.24), 61.4\u00b0(0.16), 67.6\u00b0(0.1), 77.4\u00b0(0.33), 83.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40228", "output": "4.27 4.27 4.27\n60 60 60\nTa 0.750 0.750 0.750\nBe 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeRh.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.12), 29.8\u00b0(0.94), 40.6\u00b0(1.0), 44.6\u00b0(0.69), 54.6\u00b0(0.26), 61.9\u00b0(0.26), 65.1\u00b0(0.07), 73.0\u00b0(0.18), 79.4\u00b0(0.27), 82.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19783", "output": "4.07 4.07 5.73\n90 90 119\nTe 0.667 0.333 0.750\nTe 0.333 0.667 0.250\nRh 0.000 0.000 0.000\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgS2Cl.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.83), 23.7\u00b0(0.19), 24.7\u00b0(0.67), 25.1\u00b0(0.34), 30.6\u00b0(1.0), 34.6\u00b0(0.36), 37.7\u00b0(0.39), 42.2\u00b0(0.61), 44.0\u00b0(0.27), 47.3\u00b0(0.15), 47.7\u00b0(0.19), 48.1\u00b0(0.17), 51.3\u00b0(0.26), 54.7\u00b0(0.15), 57.1\u00b0(0.14), 58.6\u00b0(0.1), 66.6\u00b0(0.1), 72.6\u00b0(0.13), 76.1\u00b0(0.09), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135911", "output": "4.37 4.37 5.94\n78 78 56\nAg 0.662 0.662 0.170\nS -0.224 -0.224 0.553\nS 0.032 0.032 0.449\nCl 0.391 0.391 -0.013"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2CuTc.\nThe XRD pattern shows main peaks at: 38.4\u00b0(0.52), 39.1\u00b0(1.0), 55.5\u00b0(0.17), 57.5\u00b0(0.07), 70.0\u00b0(0.31), 71.3\u00b0(0.15), 82.3\u00b0(0.05), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189810", "output": "3.31 3.31 6.41\n90 90 90\nCu 0.500 0.500 -0.000\nTc 0.500 0.500 0.500\nZr -0.000 0.000 0.745\nZr 0.000 -0.000 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaPt2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.09), 27.4\u00b0(0.09), 34.8\u00b0(1.0), 39.1\u00b0(0.41), 42.7\u00b0(0.14), 44.8\u00b0(0.05), 56.5\u00b0(0.14), 59.3\u00b0(0.24), 68.0\u00b0(0.29), 73.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65616", "output": "4.61 4.61 4.23\n90 90 90\nBa 0.500 0.500 0.500\nGa 0.000 0.000 0.500\nPt 0.500 0.000 0.000\nPt 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2PtN.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.83), 27.4\u00b0(0.26), 36.1\u00b0(0.61), 37.0\u00b0(0.19), 40.4\u00b0(1.0), 41.7\u00b0(0.3), 42.8\u00b0(0.69), 52.3\u00b0(0.28), 60.1\u00b0(0.2), 64.2\u00b0(0.27), 66.0\u00b0(0.11), 71.2\u00b0(0.12), 73.6\u00b0(0.12), 78.6\u00b0(0.21), 79.5\u00b0(0.24), 80.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190286", "output": "2.90 2.90 6.71\n77 77 60\nN 0.500 0.500 0.500\nPt -0.000 -0.000 0.000\nV 0.779 0.779 0.664\nV 0.221 0.221 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThZn4.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.07), 22.4\u00b0(0.24), 29.4\u00b0(0.24), 33.4\u00b0(0.64), 34.3\u00b0(1.0), 34.9\u00b0(0.08), 42.1\u00b0(0.51), 49.1\u00b0(0.3), 54.8\u00b0(0.35), 61.1\u00b0(0.17), 62.2\u00b0(0.14), 66.6\u00b0(0.22), 72.0\u00b0(0.22), 88.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14764", "output": "4.29 4.29 5.97\n111 111 90\nTh 0.000 0.000 0.000\nZn 0.618 0.618 0.236\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nZn 0.382 0.382 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HRh.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 44.8\u00b0(0.5), 65.2\u00b0(0.32), 78.3\u00b0(0.35), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18411", "output": "2.86 2.86 2.86\n60 60 59\nH 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2AlIn.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.57), 21.3\u00b0(0.06), 32.2\u00b0(0.12), 32.7\u00b0(0.29), 37.8\u00b0(1.0), 43.4\u00b0(0.17), 44.1\u00b0(0.35), 45.5\u00b0(0.07), 55.7\u00b0(0.09), 63.6\u00b0(0.21), 64.2\u00b0(0.11), 73.9\u00b0(0.05), 76.9\u00b0(0.25), 80.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187039", "output": "2.90 2.90 8.34\n90 90 90\nTi -0.000 -0.000 0.770\nTi 0.000 0.000 0.230\nAl 0.500 0.500 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.55), 32.1\u00b0(0.85), 33.6\u00b0(0.47), 36.1\u00b0(0.81), 43.1\u00b0(0.09), 56.1\u00b0(1.0), 66.1\u00b0(0.08), 68.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43384", "output": "3.28 3.28 15.60\n90 89 120\nMg 0.333 0.667 0.352\nMg 0.333 0.667 0.021\nMg 1.000 0.000 0.186\nMg 1.000 0.000 0.518\nMg 0.000 1.000 0.853\nMg 0.667 0.333 0.686\nO 0.333 0.667 0.148\nO 0.333 0.667 0.479\nO 1.000 0.000 0.981\nO 1.000 0.000 0.314\nO 0.000 1.000 0.647\nO 0.667 0.333 0.814"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2BeSi.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.75), 37.2\u00b0(0.26), 38.3\u00b0(1.0), 38.7\u00b0(0.24), 47.2\u00b0(0.26), 54.1\u00b0(0.17), 54.8\u00b0(0.08), 61.6\u00b0(0.11), 62.6\u00b0(0.23), 68.9\u00b0(0.08), 69.8\u00b0(0.16), 75.1\u00b0(0.06), 81.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186029", "output": "5.39 5.39 5.39\n138 138 60\nZr -0.000 -0.000 -0.000\nZr 0.250 0.750 0.500\nBe 0.500 0.500 -0.000\nSi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSeO4.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.1), 23.9\u00b0(1.0), 26.0\u00b0(0.62), 32.3\u00b0(0.44), 34.2\u00b0(0.92), 37.0\u00b0(0.52), 41.9\u00b0(0.21), 48.1\u00b0(0.1), 48.9\u00b0(0.2), 53.4\u00b0(0.17), 57.5\u00b0(0.14), 58.7\u00b0(0.19), 60.6\u00b0(0.12), 63.8\u00b0(0.39), 67.5\u00b0(0.19), 70.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122509", "output": "4.92 4.92 6.41\n90 89 111\nCo 0.000 -0.000 0.500\nCo 0.000 0.000 0.000\nSe 0.647 0.353 0.250\nSe 0.353 0.647 0.750\nO 0.758 0.242 0.472\nO 0.242 0.758 0.528\nO 0.758 0.242 0.028\nO 0.242 0.758 0.972\nO 0.226 0.269 0.750\nO 0.774 0.731 0.250\nO 0.731 0.774 0.750\nO 0.269 0.226 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBi.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.56), 21.8\u00b0(1.0), 26.4\u00b0(0.24), 33.0\u00b0(0.56), 34.5\u00b0(0.92), 35.5\u00b0(0.52), 39.5\u00b0(0.3), 44.3\u00b0(0.14), 44.8\u00b0(0.28), 48.2\u00b0(0.21), 52.4\u00b0(0.31), 54.4\u00b0(0.08), 57.1\u00b0(0.11), 61.3\u00b0(0.21), 66.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180413", "output": "4.57 6.11 6.74\n123 89 68\nCa 0.106 0.992 0.962\nCa 0.709 0.785 0.358\nBi 0.408 0.388 0.916\nBi 0.407 0.388 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuSi2O6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.25), 17.5\u00b0(0.16), 23.9\u00b0(0.81), 24.9\u00b0(0.17), 27.4\u00b0(0.31), 29.8\u00b0(1.0), 35.4\u00b0(0.56), 37.3\u00b0(0.7), 39.2\u00b0(0.17), 43.2\u00b0(0.35), 51.0\u00b0(0.25), 52.4\u00b0(0.39), 68.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113188", "output": "7.46 7.46 7.46\n122 122 85\nBa 0.250 0.750 0.500\nBa 0.750 0.250 0.500\nCu 0.126 0.126 0.000\nCu 0.874 0.874 0.000\nSi 0.727 0.273 -0.000\nSi 0.273 0.273 0.547\nSi 0.273 0.727 0.000\nSi 0.727 0.727 0.453\nO 0.935 0.935 0.616\nO 0.320 0.320 0.384\nO 0.065 0.680 -0.000\nO 0.766 0.500 0.266\nO 0.500 0.766 0.266\nO 0.680 0.065 -0.000\nO 0.234 0.500 0.734\nO 0.065 0.065 0.384\nO 0.935 0.320 0.000\nO 0.500 0.234 0.734\nO 0.320 0.935 0.000\nO 0.680 0.680 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2CoPt.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.36), 27.8\u00b0(0.31), 39.7\u00b0(1.0), 47.0\u00b0(0.19), 49.2\u00b0(0.09), 57.5\u00b0(0.16), 72.1\u00b0(0.34), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103303", "output": "4.54 4.54 4.54\n60 60 60\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2Mo.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.38), 27.1\u00b0(0.18), 31.9\u00b0(0.24), 42.3\u00b0(1.0), 45.7\u00b0(0.38), 47.3\u00b0(0.07), 53.5\u00b0(0.1), 54.0\u00b0(0.1), 55.9\u00b0(0.1), 65.8\u00b0(0.05), 66.7\u00b0(0.12), 75.0\u00b0(0.17), 82.2\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67961", "output": "4.33 4.33 4.33\n125 125 80\nBe 0.500 0.500 0.000\nV 0.000 0.000 0.000\nV 0.250 0.750 0.500\nMo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSi.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.16), 29.6\u00b0(0.46), 34.7\u00b0(1.0), 35.9\u00b0(0.7), 43.4\u00b0(0.43), 48.0\u00b0(0.24), 57.4\u00b0(0.23), 60.7\u00b0(0.06), 61.4\u00b0(0.33), 66.6\u00b0(0.1), 70.3\u00b0(0.17), 80.9\u00b0(0.16), 81.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16486", "output": "3.78 3.80 5.35\n110 90 90\nZr 0.250 0.355 0.710\nZr 0.750 0.645 0.290\nSi 0.250 0.080 0.160\nSi 0.750 0.920 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSBr.\nThe XRD pattern shows main peaks at: 10.5\u00b0(1.0), 21.2\u00b0(0.07), 28.0\u00b0(0.87), 30.0\u00b0(0.42), 32.0\u00b0(0.22), 35.4\u00b0(0.08), 40.0\u00b0(0.33), 41.5\u00b0(0.18), 43.1\u00b0(0.42), 52.2\u00b0(0.39), 57.9\u00b0(0.11), 59.0\u00b0(0.06), 60.3\u00b0(0.14), 65.5\u00b0(0.15), 66.6\u00b0(0.08), 67.7\u00b0(0.1), 74.8\u00b0(0.22), 81.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138340", "output": "3.19 3.19 8.39\n90 90 90\nTa 0.000 0.000 0.654\nS 0.000 0.000 0.389\nBr 0.000 0.000 -0.050"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBeCr.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.56), 26.3\u00b0(0.36), 38.0\u00b0(0.21), 39.9\u00b0(0.21), 40.3\u00b0(1.0), 46.8\u00b0(0.46), 56.2\u00b0(0.17), 68.0\u00b0(0.2), 68.6\u00b0(0.14), 74.8\u00b0(0.1), 81.8\u00b0(0.06), 82.4\u00b0(0.14), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73235", "output": "2.74 2.74 6.78\n90 90 120\nZr 0.667 0.333 0.325\nBe 0.000 0.000 0.974\nCr 0.333 0.667 0.701"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmRe2SiC.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.14), 26.7\u00b0(0.29), 29.3\u00b0(0.4), 33.2\u00b0(1.0), 34.2\u00b0(0.72), 35.0\u00b0(0.3), 35.5\u00b0(0.11), 40.4\u00b0(0.35), 41.6\u00b0(0.13), 44.2\u00b0(0.37), 45.4\u00b0(0.31), 50.0\u00b0(0.12), 53.9\u00b0(0.13), 54.9\u00b0(0.14), 58.5\u00b0(0.15), 61.4\u00b0(0.22), 62.4\u00b0(0.18), 65.2\u00b0(0.11), 68.7\u00b0(0.12), 73.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166307", "output": "4.00 5.83 7.33\n90 90 110\nSm 0.457 0.914 0.250\nSm 0.543 0.086 0.750\nRe 0.174 0.348 0.061\nRe 0.826 0.652 0.939\nRe 0.826 0.652 0.561\nRe 0.174 0.348 0.439\nSi 0.734 0.468 0.250\nSi 0.266 0.532 0.750\nC 0.000 0.000 -0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgP.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 38.2\u00b0(0.15), 38.6\u00b0(0.47), 43.3\u00b0(0.67), 55.5\u00b0(0.3), 69.9\u00b0(0.07), 72.6\u00b0(0.12), 73.1\u00b0(0.12), 82.6\u00b0(0.09), 85.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139411", "output": "4.66 4.66 4.71\n90 90 120\nNa 0.333 0.667 0.000\nMg 0.000 0.000 0.000\nP 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeCl.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.23), 28.1\u00b0(0.19), 31.6\u00b0(0.98), 34.7\u00b0(1.0), 37.6\u00b0(0.75), 40.6\u00b0(0.33), 50.1\u00b0(0.08), 52.3\u00b0(0.46), 56.2\u00b0(0.45), 58.2\u00b0(0.18), 62.1\u00b0(0.08), 69.6\u00b0(0.23), 70.0\u00b0(0.11), 73.4\u00b0(0.16), 81.8\u00b0(0.08), 85.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114980", "output": "3.17 3.55 4.45\n90 90 63\nGe 0.028 0.074 0.039\nCl 0.827 0.477 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTi2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.21), 37.2\u00b0(1.0), 38.4\u00b0(0.85), 54.5\u00b0(0.29), 61.8\u00b0(0.06), 68.7\u00b0(0.3), 69.4\u00b0(0.13), 75.1\u00b0(0.21), 82.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128797", "output": "4.69 4.69 3.00\n90 90 120\nZr 0.000 0.000 0.000\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2PC.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.09), 30.7\u00b0(0.13), 31.1\u00b0(0.3), 32.0\u00b0(0.26), 39.0\u00b0(1.0), 44.2\u00b0(0.11), 55.3\u00b0(0.31), 64.6\u00b0(0.1), 69.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194355", "output": "3.32 3.32 11.65\n90 90 120\nNb 0.333 0.667 0.400\nNb 0.667 0.333 0.900\nNb 0.667 0.333 0.600\nNb 0.333 0.667 0.100\nP 0.667 0.333 0.250\nP 0.333 0.667 0.750\nC -0.000 -0.000 0.500\nC -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBrCl2.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.73), 20.0\u00b0(0.16), 29.4\u00b0(0.36), 30.2\u00b0(0.65), 31.1\u00b0(1.0), 35.8\u00b0(0.84), 42.1\u00b0(0.57), 42.7\u00b0(0.34), 43.4\u00b0(0.09), 47.0\u00b0(0.08), 51.0\u00b0(0.26), 52.7\u00b0(0.48), 60.4\u00b0(0.14), 61.0\u00b0(0.17), 69.6\u00b0(0.2), 70.1\u00b0(0.18), 72.8\u00b0(0.19), 77.3\u00b0(0.12), 83.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71343", "output": "3.04 3.04 8.87\n90 90 90\nBe 0.000 0.000 0.477\nBr 0.500 0.500 0.674\nCl 0.000 0.000 0.014\nCl 0.500 0.500 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn9CdO10.\nThe XRD pattern shows main peaks at: 34.7\u00b0(0.83), 40.3\u00b0(1.0), 58.4\u00b0(0.64), 69.7\u00b0(0.2), 73.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45893", "output": "5.47 8.38 5.47\n70 109 96\nMn 0.500 0.397 0.301\nMn 0.000 0.003 0.999\nMn 0.500 0.003 0.498\nMn -0.000 0.597 0.201\nMn -0.000 0.204 0.398\nMn 0.500 0.203 0.899\nMn 0.500 0.597 0.702\nMn -0.000 0.396 0.802\nMn -0.000 0.800 0.600\nCd 0.500 0.800 0.100\nO 0.758 0.011 0.253\nO 0.748 0.401 0.052\nO 0.748 0.199 0.653\nO 0.758 0.589 0.464\nO 0.252 0.199 0.148\nO 0.237 0.800 0.362\nO 0.763 0.800 0.838\nO 0.242 0.011 0.736\nO 0.252 0.401 0.547\nO 0.242 0.589 0.947"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZnPt.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.22), 38.8\u00b0(1.0), 40.3\u00b0(0.74), 57.2\u00b0(0.32), 64.3\u00b0(0.07), 72.3\u00b0(0.32), 73.4\u00b0(0.13), 78.7\u00b0(0.23), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184146", "output": "4.47 4.47 2.90\n90 90 120\nHf -0.000 0.000 -0.000\nZn 0.667 0.333 0.500\nPt 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2NiRh.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 45.5\u00b0(0.32), 47.6\u00b0(0.14), 66.3\u00b0(0.09), 67.9\u00b0(0.19), 80.1\u00b0(0.24), 85.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187620", "output": "2.82 2.82 7.64\n90 90 90\nNi 0.500 0.500 0.000\nNb -0.000 -0.000 0.758\nNb 0.000 -0.000 0.242\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2BeRu.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.83), 25.6\u00b0(0.11), 28.6\u00b0(0.4), 31.4\u00b0(0.74), 38.8\u00b0(1.0), 40.8\u00b0(0.6), 43.0\u00b0(0.15), 48.9\u00b0(0.42), 57.6\u00b0(0.28), 59.1\u00b0(0.19), 60.8\u00b0(0.06), 67.0\u00b0(0.07), 68.5\u00b0(0.15), 73.0\u00b0(0.37), 74.7\u00b0(0.1), 80.2\u00b0(0.16), 81.8\u00b0(0.07), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70850", "output": "3.12 3.12 6.95\n90 90 90\nSc 0.000 0.000 0.942\nSc 0.500 0.500 0.317\nBe 0.000 0.000 0.559\nRu 0.500 0.500 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdO.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 39.9\u00b0(0.94), 57.6\u00b0(0.57), 68.9\u00b0(0.41), 72.4\u00b0(0.21), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4711", "output": "3.20 3.20 3.20\n119 119 90\nPd 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCu2Sn2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.12), 25.9\u00b0(0.06), 28.5\u00b0(0.23), 29.8\u00b0(0.09), 32.9\u00b0(0.68), 33.4\u00b0(1.0), 34.7\u00b0(0.06), 40.7\u00b0(0.64), 45.5\u00b0(0.07), 48.6\u00b0(0.29), 53.3\u00b0(0.35), 54.6\u00b0(0.07), 59.0\u00b0(0.21), 65.2\u00b0(0.23), 69.5\u00b0(0.28), 79.8\u00b0(0.07), 83.5\u00b0(0.11), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150605", "output": "4.43 4.43 10.33\n90 90 90\nU 0.250 0.250 0.763\nU 0.750 0.750 0.237\nCu 0.750 0.250 0.000\nCu 0.250 0.750 0.000\nCu 0.250 0.250 0.367\nCu 0.750 0.750 0.633\nSn 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nSn 0.250 0.250 0.130\nSn 0.750 0.750 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGaCu4.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.07), 30.0\u00b0(0.48), 35.3\u00b0(0.32), 41.0\u00b0(0.34), 42.0\u00b0(1.0), 44.7\u00b0(0.27), 58.2\u00b0(0.15), 60.1\u00b0(0.13), 62.3\u00b0(0.2), 63.4\u00b0(0.06), 68.0\u00b0(0.23), 74.7\u00b0(0.15), 80.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110955", "output": "5.08 5.08 4.05\n90 90 119\nYb 0.333 0.667 0.000\nGa 0.667 0.333 0.000\nCu 0.000 0.000 0.000\nCu 0.330 0.165 0.500\nCu 0.835 0.165 0.500\nCu 0.835 0.670 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Ti3Bi2O12.\nThe XRD pattern shows main peaks at: 5.4\u00b0(0.21), 10.7\u00b0(0.11), 16.1\u00b0(0.08), 23.3\u00b0(0.11), 26.8\u00b0(0.13), 30.0\u00b0(1.0), 33.0\u00b0(0.36), 39.7\u00b0(0.18), 47.3\u00b0(0.25), 57.0\u00b0(0.32), 69.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168827", "output": "3.84 3.84 16.73\n96 96 90\nLa 0.566 0.566 0.131\nLa 0.434 0.434 0.869\nTi 0.871 0.871 0.742\nTi 0.129 0.129 0.258\nTi 0.000 0.000 -0.000\nBi 0.711 0.711 0.422\nBi 0.289 0.289 0.578\nO 0.384 0.884 0.768\nO 0.616 0.116 0.232\nO 0.116 0.616 0.232\nO 0.884 0.384 0.768\nO 0.250 0.750 0.500\nO 0.750 0.250 0.500\nO 0.817 0.817 0.634\nO 0.183 0.183 0.366\nO 0.941 0.941 0.882\nO 0.059 0.059 0.118\nO 0.500 0.000 -0.000\nO 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4MgCr2S2O6.\nThe XRD pattern shows main peaks at: 5.5\u00b0(0.62), 11.1\u00b0(0.22), 23.5\u00b0(0.13), 32.1\u00b0(1.0), 32.5\u00b0(0.58), 36.7\u00b0(0.07), 39.8\u00b0(0.11), 43.4\u00b0(0.12), 46.6\u00b0(0.38), 57.7\u00b0(0.34), 68.1\u00b0(0.11), 77.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11580", "output": "3.90 3.90 15.93\n90 90 90\nSr 0.000 0.500 0.192\nSr 0.500 0.000 0.808\nSr 0.000 0.500 0.414\nSr 0.500 0.000 0.586\nMg 0.000 0.000 0.000\nCr 0.500 0.000 0.313\nCr 0.000 0.500 0.687\nS 0.500 0.000 0.097\nS 0.000 0.500 0.903\nO 0.500 0.500 0.294\nO 0.000 0.000 0.293\nO 0.000 0.000 0.707\nO 0.500 0.500 0.706\nO 0.500 0.000 0.431\nO 0.000 0.500 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcFeO3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.33), 32.2\u00b0(1.0), 39.7\u00b0(0.24), 46.2\u00b0(0.28), 52.0\u00b0(0.17), 57.4\u00b0(0.38), 67.4\u00b0(0.17), 72.1\u00b0(0.09), 76.7\u00b0(0.17), 81.2\u00b0(0.09), 85.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40996", "output": "3.93 3.93 3.93\n90 90 90\nAc 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlRu.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.77), 30.3\u00b0(0.49), 38.2\u00b0(0.7), 40.0\u00b0(1.0), 46.6\u00b0(0.11), 51.0\u00b0(0.69), 56.6\u00b0(0.23), 63.0\u00b0(0.09), 71.5\u00b0(0.25), 72.7\u00b0(0.18), 77.3\u00b0(0.29), 80.7\u00b0(0.16), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179482", "output": "4.51 4.51 2.95\n90 90 120\nHf 0.333 0.667 0.500\nAl -0.000 0.000 0.000\nRu 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiVCl6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.05), 21.1\u00b0(0.29), 25.7\u00b0(0.23), 29.8\u00b0(0.12), 30.1\u00b0(0.23), 33.5\u00b0(1.0), 42.9\u00b0(0.27), 50.6\u00b0(0.08), 52.8\u00b0(0.22), 55.7\u00b0(0.21), 62.0\u00b0(0.15), 64.0\u00b0(0.14), 80.3\u00b0(0.07), 86.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109104", "output": "6.93 6.93 5.93\n90 90 120\nRb 0.333 0.667 0.252\nRb 0.667 0.333 0.748\nLi 0.000 0.000 0.000\nV 0.000 0.000 0.500\nCl 0.838 0.162 0.264\nCl 0.162 0.838 0.736\nCl 0.838 0.677 0.264\nCl 0.162 0.323 0.736\nCl 0.323 0.162 0.264\nCl 0.677 0.838 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.53), 32.8\u00b0(1.0), 46.2\u00b0(0.63), 52.6\u00b0(0.46), 57.1\u00b0(0.16), 58.5\u00b0(0.25), 63.4\u00b0(0.12), 72.6\u00b0(0.14), 80.7\u00b0(0.07), 82.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30548", "output": "4.76 4.76 4.76\n42 42 42\nFe 0.000 0.000 0.000\nS 0.586 0.586 0.586\nS 0.414 0.414 0.414"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2TlCd.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.06), 22.0\u00b0(0.09), 31.4\u00b0(1.0), 45.0\u00b0(0.17), 55.8\u00b0(0.37), 65.5\u00b0(0.12), 74.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42014", "output": "5.70 5.70 5.70\n60 60 60\nSr 0.500 0.500 0.500\nSr 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaBRh3.\nThe XRD pattern shows main peaks at: 36.3\u00b0(1.0), 42.2\u00b0(0.49), 61.2\u00b0(0.31), 73.2\u00b0(0.35), 77.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92361", "output": "4.29 4.29 4.29\n90 90 90\nLa 0.000 0.000 0.000\nB 0.500 0.500 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcP3.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.25), 18.0\u00b0(0.07), 20.6\u00b0(0.63), 22.9\u00b0(0.35), 24.3\u00b0(0.52), 28.7\u00b0(0.2), 30.7\u00b0(0.22), 33.4\u00b0(1.0), 33.9\u00b0(0.53), 35.1\u00b0(0.14), 40.9\u00b0(0.34), 41.9\u00b0(0.08), 44.6\u00b0(0.15), 45.6\u00b0(0.26), 48.9\u00b0(0.72), 56.1\u00b0(0.32), 58.8\u00b0(0.2), 69.0\u00b0(0.12), 77.5\u00b0(0.09), 85.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101289", "output": "3.14 5.18 15.51\n90 90 90\nTc 0.250 0.350 0.651\nTc 0.750 0.650 0.349\nTc 0.750 0.850 0.849\nTc 0.250 0.150 0.151\nP 0.250 0.522 0.793\nP 0.750 0.478 0.207\nP 0.750 0.022 0.707\nP 0.250 0.978 0.293\nP 0.250 0.353 0.013\nP 0.750 0.647 0.987\nP 0.750 0.853 0.487\nP 0.250 0.147 0.513\nP 0.250 0.322 0.382\nP 0.750 0.678 0.618\nP 0.750 0.822 0.118\nP 0.250 0.178 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNiBN.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.76), 23.4\u00b0(0.15), 27.8\u00b0(0.07), 34.7\u00b0(0.17), 35.4\u00b0(0.46), 37.9\u00b0(1.0), 43.3\u00b0(0.62), 51.8\u00b0(0.34), 53.2\u00b0(0.07), 57.5\u00b0(0.05), 61.3\u00b0(0.29), 64.3\u00b0(0.28), 72.8\u00b0(0.1), 76.2\u00b0(0.1), 87.0\u00b0(0.11), 88.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91533", "output": "3.53 3.53 7.60\n90 90 90\nCa 0.000 0.500 0.342\nCa 0.500 0.000 0.658\nNi 0.000 0.000 0.000\nNi 0.500 0.500 0.000\nB 0.000 0.500 0.845\nB 0.500 0.000 0.155\nN 0.000 0.500 0.663\nN 0.500 0.000 0.337"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PrIn.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 36.3\u00b0(0.97), 44.9\u00b0(0.3), 52.3\u00b0(0.17), 59.1\u00b0(0.36), 65.3\u00b0(0.31), 77.1\u00b0(0.1), 82.8\u00b0(0.19), 88.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40072", "output": "4.95 4.95 4.95\n59 59 59\nLi -0.000 -0.000 -0.000\nLi 0.500 0.500 0.500\nPr 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiMo.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.38), 30.0\u00b0(0.07), 37.9\u00b0(1.0), 39.6\u00b0(0.78), 46.0\u00b0(0.07), 50.5\u00b0(0.1), 55.9\u00b0(0.31), 67.3\u00b0(0.16), 70.7\u00b0(0.31), 71.8\u00b0(0.14), 80.9\u00b0(0.09), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187313", "output": "2.98 4.55 4.55\n120 90 90\nMo 0.642 0.333 0.667\nHf 0.962 0.000 0.000\nTi 0.396 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3NbC4.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 38.7\u00b0(0.7), 55.8\u00b0(0.24), 66.6\u00b0(0.3), 70.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110953", "output": "10.93 10.93 10.93\n17 17 17\nZr 0.251 0.251 0.251\nZr 0.500 0.500 0.500\nZr 0.749 0.749 0.749\nNb 0.000 0.000 0.000\nC 0.373 0.373 0.373\nC 0.124 0.124 0.124\nC 0.627 0.627 0.627\nC 0.876 0.876 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnSiRh.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.14), 30.3\u00b0(0.18), 43.4\u00b0(1.0), 63.1\u00b0(0.16), 79.7\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189150", "output": "4.17 4.17 4.17\n60 60 60\nSi 0.750 0.750 0.750\nMn 0.000 -0.000 -0.000\nRh 0.500 0.500 0.500\nTi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErNi2B2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.35), 26.7\u00b0(0.4), 31.8\u00b0(0.3), 32.6\u00b0(0.68), 37.6\u00b0(0.95), 38.5\u00b0(1.0), 41.0\u00b0(0.2), 44.2\u00b0(0.38), 44.6\u00b0(0.32), 46.2\u00b0(0.14), 53.2\u00b0(0.2), 54.4\u00b0(0.14), 55.9\u00b0(0.11), 56.4\u00b0(0.19), 62.0\u00b0(0.17), 64.0\u00b0(0.18), 69.1\u00b0(0.15), 69.8\u00b0(0.1), 77.9\u00b0(0.13), 82.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167999", "output": "4.91 4.91 6.08\n102 103 116\nEr 0.871 0.121 0.750\nEr 0.129 0.879 0.250\nNi 0.166 0.724 0.699\nNi 0.525 0.467 0.801\nNi 0.834 0.276 0.301\nNi 0.475 0.533 0.199\nB 0.678 0.496 0.522\nB 0.473 0.156 0.978\nB 0.322 0.504 0.478\nB 0.527 0.844 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeSb2.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.43), 29.2\u00b0(1.0), 35.7\u00b0(0.06), 38.2\u00b0(0.29), 44.7\u00b0(0.31), 45.2\u00b0(0.28), 47.4\u00b0(0.05), 55.2\u00b0(0.11), 60.6\u00b0(0.12), 62.4\u00b0(0.08), 63.6\u00b0(0.21), 67.2\u00b0(0.06), 73.6\u00b0(0.16), 75.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71487", "output": "3.33 3.33 7.67\n90 90 90\nLi 0.500 0.500 0.705\nBe 0.000 0.000 0.547\nSb 0.000 0.000 0.894\nSb 0.500 0.500 0.353"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3LiPb4.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 15.9\u00b0(0.44), 19.9\u00b0(0.41), 20.5\u00b0(0.37), 27.3\u00b0(0.86), 28.7\u00b0(0.89), 30.2\u00b0(0.58), 32.2\u00b0(0.44), 33.4\u00b0(0.75), 34.4\u00b0(0.51), 35.6\u00b0(0.26), 37.5\u00b0(0.26), 39.8\u00b0(0.26), 41.4\u00b0(0.25), 42.5\u00b0(0.4), 45.1\u00b0(0.29), 46.4\u00b0(0.27), 49.3\u00b0(0.28), 51.3\u00b0(0.27), 58.1\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173591", "output": "7.13 8.94 10.61\n90 90 113\nRb 0.777 0.553 0.250\nRb 0.223 0.447 0.750\nRb 0.386 0.772 0.044\nRb 0.614 0.228 0.956\nRb 0.614 0.228 0.544\nRb 0.386 0.772 0.456\nLi -0.000 0.000 -0.000\nLi -0.000 0.000 0.500\nPb 0.258 0.065 0.250\nPb 0.742 0.935 0.750\nPb 0.807 0.065 0.250\nPb 0.193 0.935 0.750\nPb 0.168 0.335 0.105\nPb 0.832 0.665 0.895\nPb 0.832 0.665 0.605\nPb 0.168 0.335 0.395"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScF4.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 30.9\u00b0(0.61), 41.4\u00b0(0.48), 44.0\u00b0(0.4), 48.5\u00b0(0.15), 48.9\u00b0(0.2), 51.4\u00b0(0.36), 51.8\u00b0(0.25), 60.8\u00b0(0.12), 61.5\u00b0(0.18), 62.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57510", "output": "4.99 4.99 6.17\n113 113 89\nLi 0.875 0.625 0.750\nLi 0.125 0.375 0.250\nSc 0.625 0.875 0.250\nSc 0.375 0.125 0.750\nF 0.619 0.258 0.590\nF 0.971 0.832 0.590\nF 0.758 0.471 0.090\nF 0.242 0.529 0.910\nF 0.668 0.881 0.910\nF 0.029 0.168 0.410\nF 0.332 0.119 0.090\nF 0.381 0.742 0.410"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaC.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.17), 26.2\u00b0(0.17), 36.7\u00b0(1.0), 51.9\u00b0(0.16), 53.9\u00b0(0.35), 54.3\u00b0(0.26), 60.8\u00b0(0.08), 78.4\u00b0(0.14), 79.7\u00b0(0.14), 87.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137046", "output": "3.52 3.40 1.95\n89 89 89\nNa 0.944 0.819 0.061\nC 0.444 0.319 0.560"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnGe.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.98), 25.8\u00b0(0.12), 28.3\u00b0(0.69), 30.6\u00b0(0.16), 37.4\u00b0(0.59), 42.3\u00b0(1.0), 45.5\u00b0(0.3), 49.2\u00b0(0.14), 51.6\u00b0(0.74), 54.4\u00b0(0.15), 57.7\u00b0(0.17), 63.8\u00b0(0.11), 66.8\u00b0(0.11), 74.1\u00b0(0.16), 77.3\u00b0(0.16), 79.5\u00b0(0.1), 84.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56314", "output": "4.28 4.28 9.47\n90 90 120\nLi 0.333 0.667 0.167\nLi 0.333 0.667 0.500\nLi 0.333 0.667 0.833\nZn 0.000 0.000 0.706\nZn 0.000 0.000 0.294\nZn 0.667 0.333 0.000\nGe 0.667 0.333 0.364\nGe 0.667 0.333 0.636\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AuO.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.74), 27.7\u00b0(1.0), 34.1\u00b0(0.68), 39.5\u00b0(0.43), 44.4\u00b0(0.38), 48.9\u00b0(0.4), 57.2\u00b0(0.27), 61.0\u00b0(0.2), 64.7\u00b0(0.18), 68.2\u00b0(0.27), 71.7\u00b0(0.1), 75.1\u00b0(0.09), 78.5\u00b0(0.22), 88.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183562", "output": "4.56 4.56 4.56\n90 90 90\nNa 0.000 0.500 0.500\nNa 0.500 0.500 0.000\nNa 0.500 0.000 0.500\nAu 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag6SbAsS6.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 28.6\u00b0(0.28), 31.9\u00b0(0.88), 33.5\u00b0(0.72), 35.9\u00b0(0.42), 43.3\u00b0(0.17), 47.0\u00b0(0.14), 53.1\u00b0(0.13), 55.7\u00b0(0.12), 59.3\u00b0(0.15), 60.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116724", "output": "6.96 6.96 6.96\n101 101 101\nAg 0.968 0.789 0.438\nAg 0.438 0.968 0.789\nAg 0.789 0.438 0.968\nAg 0.939 0.258 0.456\nAg 0.456 0.939 0.258\nAg 0.258 0.456 0.939\nSb 0.532 0.532 0.532\nAs 0.012 0.012 0.012\nS 0.103 0.771 0.786\nS 0.786 0.103 0.771\nS 0.771 0.786 0.103\nS 0.287 0.263 0.617\nS 0.617 0.287 0.263\nS 0.263 0.617 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3MoO6.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 40.6\u00b0(0.28), 50.2\u00b0(0.37), 58.7\u00b0(0.19), 66.5\u00b0(0.19), 73.8\u00b0(0.06), 80.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170242", "output": "6.29 6.29 6.29\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nBa 0.500 0.500 0.500\nMo 0.000 -0.000 -0.000\nO 0.783 0.783 0.217\nO 0.217 0.217 0.783\nO 0.783 0.217 0.783\nO 0.217 0.783 0.217\nO 0.217 0.783 0.783\nO 0.783 0.217 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnCS.\nThe XRD pattern shows main peaks at: 22.0\u00b0(1.0), 31.7\u00b0(0.38), 38.6\u00b0(0.66), 38.9\u00b0(0.48), 44.9\u00b0(0.16), 50.8\u00b0(0.57), 56.0\u00b0(0.18), 60.6\u00b0(0.14), 70.0\u00b0(0.2), 70.7\u00b0(0.09), 78.7\u00b0(0.16), 79.4\u00b0(0.16), 82.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120056", "output": "4.67 4.67 2.82\n90 90 120\nSn 0.667 0.333 0.000\nC 0.000 0.000 0.000\nS 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeMo.\nThe XRD pattern shows main peaks at: 12.6\u00b0(1.0), 25.3\u00b0(0.33), 34.7\u00b0(0.41), 38.4\u00b0(0.12), 39.3\u00b0(0.61), 47.3\u00b0(0.14), 49.0\u00b0(0.16), 50.8\u00b0(0.11), 56.0\u00b0(0.13), 57.7\u00b0(0.15), 63.9\u00b0(0.11), 70.0\u00b0(0.06), 82.3\u00b0(0.06), 85.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67850", "output": "7.28 7.28 7.28\n159 159 29\nNa 0.660 0.660 -0.000\nBe 0.981 0.981 0.000\nMo 0.358 0.358 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2AgSn.\nThe XRD pattern shows main peaks at: 34.9\u00b0(1.0), 50.2\u00b0(0.17), 62.7\u00b0(0.37), 73.8\u00b0(0.12), 84.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161213", "output": "5.14 5.14 5.14\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nAg 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3Te4.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 39.1\u00b0(0.29), 41.6\u00b0(0.4), 51.0\u00b0(0.19), 58.4\u00b0(0.06), 67.9\u00b0(0.16), 74.2\u00b0(0.06), 75.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158996", "output": "4.34 4.34 13.86\n99 80 120\nIn 0.000 0.000 0.000\nIn 0.573 0.427 0.282\nIn 0.427 0.573 0.718\nTe 0.290 0.710 0.130\nTe 0.870 0.130 0.391\nTe 0.130 0.870 0.609\nTe 0.710 0.290 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoGe2Pt.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.1), 20.3\u00b0(0.16), 26.3\u00b0(0.13), 32.6\u00b0(0.11), 33.5\u00b0(1.0), 34.3\u00b0(0.42), 34.8\u00b0(0.08), 37.3\u00b0(0.06), 38.7\u00b0(0.27), 41.3\u00b0(0.24), 42.0\u00b0(0.33), 43.8\u00b0(0.06), 47.0\u00b0(0.05), 48.8\u00b0(0.18), 49.6\u00b0(0.17), 54.4\u00b0(0.08), 58.5\u00b0(0.14), 60.4\u00b0(0.16), 70.3\u00b0(0.17), 71.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153273", "output": "9.58 9.58 9.58\n154 125 61\nHo 0.738 0.000 0.738\nHo 0.262 0.000 0.262\nHo 0.300 0.800 0.500\nHo 0.700 0.200 0.500\nGe 0.927 0.427 0.500\nGe 0.073 0.573 0.500\nGe 0.427 0.427 0.000\nGe 0.573 0.573 -0.000\nGe 0.350 0.201 0.149\nGe 0.948 0.799 0.149\nGe 0.052 0.201 0.851\nGe 0.650 0.799 0.851\nPt 0.603 0.353 0.250\nPt 0.897 0.647 0.250\nPt 0.103 0.353 0.750\nPt 0.397 0.647 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2ZnHg.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.08), 23.6\u00b0(0.07), 33.6\u00b0(1.0), 48.3\u00b0(0.2), 60.1\u00b0(0.36), 70.7\u00b0(0.13), 80.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156860", "output": "5.33 5.33 5.33\n60 60 60\nTh 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InRh3.\nThe XRD pattern shows main peaks at: 36.9\u00b0(0.25), 39.8\u00b0(0.26), 42.1\u00b0(1.0), 55.4\u00b0(0.16), 66.6\u00b0(0.17), 73.8\u00b0(0.2), 80.4\u00b0(0.21), 82.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106952", "output": "5.62 5.62 4.53\n90 90 120\nIn 0.667 0.333 0.250\nIn 0.333 0.667 0.750\nRh 0.837 0.163 0.750\nRh 0.325 0.163 0.750\nRh 0.837 0.675 0.750\nRh 0.163 0.837 0.250\nRh 0.675 0.837 0.250\nRh 0.163 0.325 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNi.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.08), 36.1\u00b0(1.0), 38.3\u00b0(0.17), 42.6\u00b0(0.17), 44.6\u00b0(0.64), 55.4\u00b0(0.12), 58.7\u00b0(0.16), 60.3\u00b0(0.13), 67.9\u00b0(0.07), 72.3\u00b0(0.14), 73.8\u00b0(0.1), 76.7\u00b0(0.08), 82.3\u00b0(0.07), 85.0\u00b0(0.08), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79797", "output": "3.32 4.06 5.25\n90 108 90\nZr 0.639 0.250 0.278\nZr 0.361 0.750 0.722\nNi 0.916 0.250 0.832\nNi 0.084 0.750 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBeIr2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.83), 42.3\u00b0(1.0), 42.8\u00b0(0.26), 46.5\u00b0(0.18), 50.6\u00b0(0.3), 58.4\u00b0(0.21), 65.0\u00b0(0.08), 68.4\u00b0(0.13), 71.1\u00b0(0.21), 74.3\u00b0(0.08), 83.3\u00b0(0.14), 86.7\u00b0(0.07), 89.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72027", "output": "4.67 4.67 4.67\n134 134 66\nMn 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nIr 0.000 0.000 0.000\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiP.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.22), 29.8\u00b0(1.0), 36.0\u00b0(0.21), 40.4\u00b0(0.23), 42.6\u00b0(0.65), 47.4\u00b0(0.1), 51.0\u00b0(0.69), 60.1\u00b0(0.26), 61.8\u00b0(0.2), 70.1\u00b0(0.16), 76.4\u00b0(0.12), 84.1\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71268", "output": "3.00 3.00 4.47\n90 90 90\nBe 0.000 0.000 0.750\nBe 0.000 0.000 0.250\nNi 0.500 0.500 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbGaCo2.\nThe XRD pattern shows main peaks at: 42.9\u00b0(1.0), 62.3\u00b0(0.16), 78.6\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15367", "output": "4.21 4.21 4.21\n60 60 60\nNb 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3U.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.74), 21.2\u00b0(0.63), 26.0\u00b0(1.0), 30.1\u00b0(0.52), 33.7\u00b0(0.41), 37.1\u00b0(0.35), 43.1\u00b0(0.37), 45.8\u00b0(0.24), 48.5\u00b0(0.17), 51.0\u00b0(0.45), 53.4\u00b0(0.12), 55.8\u00b0(0.12), 58.1\u00b0(0.21), 64.7\u00b0(0.16), 68.9\u00b0(0.18), 71.0\u00b0(0.16), 73.0\u00b0(0.11), 79.0\u00b0(0.12), 82.9\u00b0(0.13), 84.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125080", "output": "5.94 5.94 5.94\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nU 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O3.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.65), 32.9\u00b0(0.67), 37.0\u00b0(0.62), 37.8\u00b0(0.08), 41.7\u00b0(0.28), 44.9\u00b0(0.09), 50.3\u00b0(0.21), 53.9\u00b0(1.0), 64.0\u00b0(0.17), 66.6\u00b0(0.35), 69.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52384", "output": "4.86 4.86 5.53\n90 116 120\nV 0.318 0.161 0.475\nV 0.682 0.343 0.021\nV 0.682 0.843 0.521\nV 0.318 0.661 0.975\nO 0.176 0.927 0.748\nO 0.824 0.076 0.248\nO 0.500 0.427 0.248\nO 0.500 0.576 0.748\nO 0.824 0.252 0.748\nO 0.176 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CuAuCl6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.2), 17.8\u00b0(0.24), 25.3\u00b0(1.0), 29.8\u00b0(0.13), 36.1\u00b0(0.62), 44.6\u00b0(0.45), 52.0\u00b0(0.38), 58.6\u00b0(0.18), 64.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109875", "output": "7.04 7.04 7.04\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nCl 0.743 0.257 0.257\nCl 0.257 0.257 0.743\nCl 0.257 0.743 0.743\nCl 0.257 0.743 0.257\nCl 0.743 0.257 0.743\nCl 0.743 0.743 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2I.\nThe XRD pattern shows main peaks at: 20.4\u00b0(1.0), 21.7\u00b0(0.59), 28.8\u00b0(0.29), 29.2\u00b0(0.28), 30.0\u00b0(0.71), 36.4\u00b0(0.49), 36.9\u00b0(0.21), 41.3\u00b0(0.15), 41.7\u00b0(0.15), 44.2\u00b0(0.12), 46.8\u00b0(0.16), 47.4\u00b0(0.14), 49.3\u00b0(0.16), 51.9\u00b0(0.23), 53.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115195", "output": "4.10 4.33 4.38\n89 90 89\nLi 0.470 0.173 0.540\nLi 0.469 0.673 0.040\nI 0.969 0.172 0.040"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAl2Au2.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.11), 25.5\u00b0(0.3), 26.7\u00b0(0.33), 29.1\u00b0(0.12), 30.3\u00b0(0.66), 32.9\u00b0(0.6), 33.8\u00b0(1.0), 41.6\u00b0(0.69), 45.5\u00b0(0.24), 48.2\u00b0(0.3), 49.4\u00b0(0.21), 50.1\u00b0(0.13), 54.0\u00b0(0.28), 60.3\u00b0(0.23), 61.5\u00b0(0.09), 65.5\u00b0(0.23), 66.5\u00b0(0.08), 69.0\u00b0(0.13), 71.0\u00b0(0.23), 78.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167981", "output": "4.34 4.34 10.48\n90 90 90\nTb 0.750 0.750 0.248\nTb 0.250 0.250 0.752\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAl 0.750 0.750 0.868\nAl 0.250 0.250 0.132\nAu 0.750 0.250 -0.000\nAu 0.250 0.750 -0.000\nAu 0.750 0.750 0.633\nAu 0.250 0.250 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgFeS2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.12), 25.5\u00b0(0.12), 36.3\u00b0(1.0), 40.8\u00b0(0.06), 52.2\u00b0(0.71), 65.3\u00b0(0.27), 77.2\u00b0(0.08), 88.0\u00b0(0.12), 88.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186467", "output": "3.50 3.50 4.97\n90 90 90\nMg 0.500 0.500 0.502\nFe 0.000 -0.000 0.003\nS 0.000 -0.000 0.502\nS 0.500 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaErAgS3.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.12), 16.4\u00b0(0.07), 20.8\u00b0(0.07), 25.8\u00b0(0.3), 26.5\u00b0(0.18), 27.1\u00b0(0.65), 30.5\u00b0(1.0), 30.9\u00b0(0.14), 31.5\u00b0(0.32), 37.9\u00b0(0.1), 38.8\u00b0(0.08), 42.4\u00b0(0.16), 44.0\u00b0(0.24), 44.9\u00b0(0.27), 49.5\u00b0(0.13), 50.6\u00b0(0.11), 52.5\u00b0(0.09), 55.9\u00b0(0.13), 63.5\u00b0(0.1), 73.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24471", "output": "4.03 8.54 8.97\n102 102 89\nBa 0.864 0.428 0.728\nBa 0.136 0.572 0.272\nEr 0.164 0.081 0.327\nEr 0.836 0.919 0.673\nAg 0.520 0.211 0.041\nAg 0.480 0.789 0.959\nS 0.325 0.129 0.650\nS 0.675 0.871 0.350\nS 0.323 0.698 0.645\nS 0.677 0.302 0.355\nS 0.500 0.500 -0.000\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NdCuCl6.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.17), 24.0\u00b0(1.0), 29.6\u00b0(0.14), 34.3\u00b0(0.8), 42.3\u00b0(0.51), 49.2\u00b0(0.49), 61.4\u00b0(0.18), 72.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100095", "output": "7.40 7.40 7.40\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNd 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nCl 0.759 0.241 0.241\nCl 0.241 0.241 0.759\nCl 0.241 0.759 0.759\nCl 0.241 0.759 0.241\nCl 0.759 0.241 0.759\nCl 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2FePt.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.5), 30.0\u00b0(0.58), 30.4\u00b0(0.29), 33.7\u00b0(0.43), 43.2\u00b0(1.0), 45.7\u00b0(0.13), 46.3\u00b0(0.06), 53.5\u00b0(0.24), 62.3\u00b0(0.16), 63.2\u00b0(0.07), 65.0\u00b0(0.09), 70.7\u00b0(0.1), 71.5\u00b0(0.1), 78.9\u00b0(0.32), 79.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188544", "output": "2.98 2.98 6.59\n63 90 90\nFe 0.500 0.250 0.250\nPt 0.500 0.750 0.750\nAl 0.000 0.973 0.027\nAl 0.000 0.527 0.473"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuB2Ir3.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.12), 34.5\u00b0(0.72), 37.8\u00b0(1.0), 44.1\u00b0(0.42), 48.2\u00b0(0.19), 59.5\u00b0(0.34), 66.2\u00b0(0.13), 68.3\u00b0(0.19), 72.8\u00b0(0.31), 78.9\u00b0(0.15), 80.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93343", "output": "3.10 5.49 5.49\n119 89 89\nPu 0.500 0.500 0.500\nB 0.500 0.833 0.167\nB 0.500 0.167 0.833\nIr 0.000 0.000 0.000\nIr 0.000 0.000 0.500\nIr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3C.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.38), 23.0\u00b0(0.07), 29.4\u00b0(0.31), 36.5\u00b0(0.23), 37.6\u00b0(1.0), 43.6\u00b0(0.15), 47.0\u00b0(0.35), 49.8\u00b0(0.1), 56.4\u00b0(0.08), 60.9\u00b0(0.19), 66.4\u00b0(0.21), 68.7\u00b0(0.11), 80.4\u00b0(0.08), 81.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79181", "output": "6.26 3.86 3.86\n90 90 128\nMg 0.830 0.830 0.250\nMg 0.301 0.301 0.750\nMg 0.829 0.329 0.750\nC 0.040 0.540 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl4Ge2Au.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.24), 24.3\u00b0(0.08), 24.8\u00b0(0.2), 25.5\u00b0(0.09), 26.7\u00b0(1.0), 33.3\u00b0(0.25), 34.3\u00b0(0.09), 37.6\u00b0(0.39), 42.4\u00b0(0.55), 44.9\u00b0(0.1), 47.4\u00b0(0.21), 50.8\u00b0(0.17), 58.0\u00b0(0.1), 68.3\u00b0(0.14), 77.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91837", "output": "10.75 10.75 10.75\n22 22 22\nCe 0.500 0.500 0.500\nAl 0.917 0.917 0.917\nAl 0.692 0.692 0.692\nAl 0.083 0.083 0.083\nAl 0.308 0.308 0.308\nGe 0.777 0.777 0.777\nGe 0.223 0.223 0.223\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTiF5.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.07), 21.4\u00b0(0.93), 25.5\u00b0(0.07), 26.8\u00b0(1.0), 37.9\u00b0(0.09), 42.4\u00b0(0.06), 42.9\u00b0(0.1), 43.7\u00b0(0.37), 47.1\u00b0(0.26), 47.4\u00b0(0.34), 52.0\u00b0(0.29), 52.6\u00b0(0.14), 55.1\u00b0(0.12), 66.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10245", "output": "5.64 5.64 7.72\n70 70 71\nCa 0.457 0.543 0.750\nCa 0.543 0.457 0.250\nTi 0.000 0.000 0.000\nTi -0.000 -0.000 0.500\nF 0.205 0.255 0.880\nF 0.745 0.795 0.620\nF 0.795 0.745 0.120\nF 0.255 0.205 0.380\nF 0.093 0.907 0.750\nF 0.907 0.093 0.250\nF 0.286 0.685 0.470\nF 0.315 0.714 0.030\nF 0.714 0.315 0.530\nF 0.685 0.286 0.970"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2Al4NiGe2.\nThe XRD pattern shows main peaks at: 9.1\u00b0(0.66), 21.9\u00b0(0.21), 27.5\u00b0(0.32), 30.4\u00b0(0.74), 31.5\u00b0(0.65), 31.8\u00b0(0.65), 37.0\u00b0(0.2), 41.5\u00b0(1.0), 43.5\u00b0(0.58), 52.3\u00b0(0.23), 58.4\u00b0(0.2), 63.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86288", "output": "4.16 4.16 10.15\n101 101 90\nTb 0.814 0.814 0.627\nTb 0.186 0.186 0.373\nAl 0.933 0.433 0.865\nAl 0.433 0.933 0.865\nAl 0.567 0.067 0.135\nAl 0.067 0.567 0.135\nNi 0.000 0.000 0.000\nGe 0.663 0.663 0.326\nGe 0.337 0.337 0.674"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3BeH.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.27), 32.1\u00b0(0.2), 39.6\u00b0(1.0), 46.1\u00b0(0.43), 51.9\u00b0(0.1), 57.3\u00b0(0.06), 67.2\u00b0(0.27), 80.9\u00b0(0.31), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191404", "output": "3.94 3.94 3.94\n90 90 90\nBe 0.500 0.500 0.500\nH 0.000 0.000 0.000\nTi 0.000 0.500 0.000\nTi 0.000 0.000 0.500\nTi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5BiS4.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.51), 13.9\u00b0(1.0), 23.5\u00b0(0.26), 24.6\u00b0(0.13), 25.8\u00b0(0.45), 26.7\u00b0(0.28), 29.1\u00b0(0.21), 34.3\u00b0(0.45), 35.8\u00b0(0.15), 36.6\u00b0(0.09), 37.5\u00b0(0.27), 37.9\u00b0(0.12), 39.4\u00b0(0.17), 40.5\u00b0(0.07), 44.1\u00b0(0.08), 46.1\u00b0(0.07), 48.3\u00b0(0.24), 50.5\u00b0(0.05), 54.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50050", "output": "3.93 7.84 7.23\n62 90 75\nLi 0.179 0.642 0.970\nLi 0.179 0.642 0.388\nLi 0.821 0.358 0.612\nLi 0.821 0.358 0.030\nLi 0.500 0.000 0.500\nBi 0.500 0.000 0.000\nS 1.000 0.000 0.276\nS 0.716 0.568 0.216\nS 0.284 0.432 0.784\nS 0.000 1.000 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRbHg.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.86), 20.9\u00b0(0.05), 29.7\u00b0(1.0), 35.0\u00b0(0.53), 42.5\u00b0(0.18), 46.6\u00b0(0.24), 52.8\u00b0(0.39), 56.2\u00b0(0.17), 61.7\u00b0(0.12), 64.9\u00b0(0.18), 70.0\u00b0(0.18), 73.0\u00b0(0.07), 80.7\u00b0(0.09), 85.5\u00b0(0.22), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160884", "output": "6.01 6.01 6.01\n60 60 60\nK 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2PtN2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.27), 24.1\u00b0(0.19), 31.3\u00b0(1.0), 32.9\u00b0(0.67), 35.8\u00b0(0.11), 42.3\u00b0(0.28), 47.2\u00b0(0.23), 54.6\u00b0(0.24), 57.7\u00b0(0.38), 65.2\u00b0(0.14), 69.0\u00b0(0.08), 78.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101760", "output": "3.85 3.85 6.97\n106 106 89\nSr 0.149 0.649 0.798\nSr 0.851 0.351 0.202\nPt 0.500 -0.000 0.500\nN 0.650 0.150 0.800\nN 0.350 0.850 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPdO3.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.08), 31.6\u00b0(1.0), 38.9\u00b0(0.1), 45.2\u00b0(0.3), 50.9\u00b0(0.05), 56.2\u00b0(0.45), 65.9\u00b0(0.19), 74.9\u00b0(0.2), 83.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179216", "output": "4.01 4.01 4.01\n90 90 90\nBi 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7Ir.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 39.9\u00b0(0.53), 47.4\u00b0(0.37), 48.1\u00b0(0.16), 57.2\u00b0(0.22), 58.6\u00b0(0.19), 63.0\u00b0(0.16), 66.5\u00b0(0.06), 67.9\u00b0(0.12), 69.8\u00b0(0.11), 83.0\u00b0(0.14), 86.2\u00b0(0.07), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129968", "output": "3.47 5.62 7.57\n90 90 90\nPu 0.734 0.261 0.236\nPu 0.000 0.500 0.000\nPu 0.734 0.739 0.764\nPu 0.500 0.000 0.000\nPu 0.266 0.261 0.764\nPu 0.500 0.500 0.500\nPu 0.266 0.739 0.236\nIr 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CdHg.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.06), 22.3\u00b0(0.09), 31.7\u00b0(1.0), 45.4\u00b0(0.17), 56.5\u00b0(0.35), 66.2\u00b0(0.12), 75.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169757", "output": "5.65 5.65 5.65\n60 60 60\nSr 0.500 0.500 0.500\nSr 0.000 -0.000 0.000\nCd 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiAs.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.11), 33.5\u00b0(0.62), 35.6\u00b0(0.91), 36.1\u00b0(0.38), 38.4\u00b0(0.87), 41.5\u00b0(1.0), 48.0\u00b0(0.68), 61.0\u00b0(0.18), 61.5\u00b0(0.27), 63.1\u00b0(0.39), 70.3\u00b0(0.23), 74.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18567", "output": "3.79 3.79 7.93\n103 103 90\nZr 0.679 0.679 0.358\nZr 0.321 0.321 0.642\nTi -0.000 0.500 0.000\nTi 0.500 0.000 0.000\nAs 0.130 0.130 0.260\nAs 0.870 0.870 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSi2Pt2.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.1), 18.1\u00b0(0.19), 22.9\u00b0(0.11), 27.2\u00b0(0.35), 27.9\u00b0(0.42), 31.3\u00b0(1.0), 34.7\u00b0(0.57), 35.2\u00b0(0.92), 42.9\u00b0(0.71), 46.2\u00b0(0.09), 48.0\u00b0(0.46), 51.5\u00b0(0.27), 51.9\u00b0(0.17), 56.3\u00b0(0.27), 62.2\u00b0(0.26), 64.8\u00b0(0.13), 69.0\u00b0(0.18), 71.3\u00b0(0.2), 73.5\u00b0(0.2), 82.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166023", "output": "4.22 4.22 9.83\n90 90 90\nY 0.750 0.750 0.253\nY 0.250 0.250 0.747\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.750 0.750 0.867\nSi 0.250 0.250 0.133\nPt 0.750 0.250 0.000\nPt 0.250 0.750 0.000\nPt 0.750 0.750 0.624\nPt 0.250 0.250 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgO3.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.29), 31.7\u00b0(0.68), 39.1\u00b0(0.52), 45.5\u00b0(1.0), 51.2\u00b0(0.08), 56.5\u00b0(0.29), 66.3\u00b0(0.5), 75.3\u00b0(0.11), 79.7\u00b0(0.08), 84.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38629", "output": "3.99 3.99 3.99\n90 90 90\nNa 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSb6Pd.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.1), 30.3\u00b0(1.0), 36.0\u00b0(0.29), 43.4\u00b0(0.27), 47.9\u00b0(0.1), 49.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146473", "output": "8.06 8.06 9.33\n54 54 70\nFe 0.500 -0.000 0.500\nFe -0.000 0.500 0.500\nSb 0.676 0.676 0.484\nSb 0.324 0.324 0.516\nSb 0.650 0.650 0.197\nSb 0.350 0.350 0.803\nSb 0.167 0.853 0.652\nSb 0.833 0.147 0.348\nSb 0.853 0.167 0.652\nSb 0.147 0.833 0.348\nSb 0.819 0.493 0.833\nSb 0.181 0.507 0.167\nSb 0.507 0.181 0.167\nSb 0.493 0.819 0.833\nPd -0.000 0.500 -0.000\nPd 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5Ga3.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.11), 30.4\u00b0(0.16), 32.7\u00b0(1.0), 33.6\u00b0(0.14), 34.8\u00b0(0.41), 37.7\u00b0(0.44), 38.2\u00b0(0.15), 51.4\u00b0(0.06), 53.8\u00b0(0.18), 58.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165258", "output": "7.54 7.54 8.85\n115 115 90\nDy -0.000 0.000 0.000\nDy 0.500 0.500 0.000\nDy 0.318 0.818 0.297\nDy 0.479 0.318 0.297\nDy 0.818 0.979 0.297\nDy 0.521 0.682 0.703\nDy 0.182 0.021 0.703\nDy 0.021 0.521 0.703\nDy 0.682 0.182 0.703\nDy 0.979 0.479 0.297\nGa 0.250 0.250 0.500\nGa 0.750 0.750 0.500\nGa 0.378 0.878 -0.000\nGa 0.122 0.378 -0.000\nGa 0.878 0.622 0.000\nGa 0.622 0.122 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgTe4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.29), 19.0\u00b0(0.08), 26.9\u00b0(0.13), 31.7\u00b0(1.0), 33.2\u00b0(0.51), 38.5\u00b0(0.12), 42.1\u00b0(0.08), 47.6\u00b0(0.06), 50.7\u00b0(0.34), 55.5\u00b0(0.3), 58.3\u00b0(0.06), 65.4\u00b0(0.12), 66.2\u00b0(0.22), 78.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181014", "output": "6.62 6.62 6.62\n60 60 60\nBa 0.750 0.750 0.750\nMg -0.000 0.000 -0.000\nTe 0.374 0.374 0.878\nTe 0.374 0.878 0.374\nTe 0.878 0.374 0.374\nTe 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh2PtW.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.08), 32.2\u00b0(0.07), 40.0\u00b0(1.0), 46.2\u00b0(0.34), 47.2\u00b0(0.16), 67.5\u00b0(0.11), 68.3\u00b0(0.21), 81.4\u00b0(0.26), 82.9\u00b0(0.13), 86.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194170", "output": "4.74 4.74 4.75\n131 131 71\nRh 0.000 0.000 0.000\nRh 0.500 0.500 -0.000\nW 0.750 0.250 0.500\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2MnV3S8.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.56), 29.0\u00b0(0.44), 35.1\u00b0(1.0), 46.2\u00b0(0.24), 50.1\u00b0(0.45), 50.9\u00b0(0.44), 63.3\u00b0(0.14), 74.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149426", "output": "7.18 7.28 7.18\n60 60 60\nMg 0.869 0.895 0.869\nMg 0.120 0.141 0.120\nMn 0.507 0.980 0.506\nV 0.490 0.502 0.490\nV 0.491 0.501 0.017\nV 0.017 0.501 0.491\nS 0.744 0.729 0.744\nS 0.268 0.252 0.714\nS 0.254 0.736 0.254\nS 0.714 0.252 0.268\nS 0.733 0.300 0.733\nS 0.282 0.729 0.744\nS 0.267 0.253 0.267\nS 0.744 0.729 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Fe3SiO8.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 37.8\u00b0(0.34), 39.3\u00b0(0.05), 45.4\u00b0(0.44), 49.3\u00b0(0.06), 59.4\u00b0(0.09), 64.7\u00b0(0.1), 67.2\u00b0(0.11), 70.2\u00b0(0.08), 84.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140593", "output": "5.59 4.82 5.04\n70 90 90\nLi 0.500 0.000 0.000\nLi 0.760 0.500 0.000\nLi 0.240 0.500 0.000\nFe 0.750 0.000 0.500\nFe 0.250 0.000 0.500\nFe 0.500 0.500 0.500\nSi 0.000 0.500 0.500\nO 0.000 0.736 0.707\nO 0.763 0.726 0.289\nO 0.500 0.757 0.726\nO 0.763 0.274 0.711\nO 0.237 0.726 0.289\nO 0.000 0.264 0.293\nO 0.500 0.243 0.274\nO 0.237 0.274 0.711"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac2GaSi.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.47), 32.6\u00b0(1.0), 40.2\u00b0(0.15), 46.7\u00b0(0.2), 52.6\u00b0(0.22), 58.1\u00b0(0.42), 68.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175961", "output": "5.50 5.50 5.50\n60 60 60\nAc 0.500 0.500 0.500\nAc 0.000 0.000 0.000\nGa 0.250 0.250 0.250\nSi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCu.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.4), 29.3\u00b0(0.9), 32.7\u00b0(0.93), 34.7\u00b0(0.93), 36.6\u00b0(0.87), 40.9\u00b0(1.0), 42.7\u00b0(0.51), 52.8\u00b0(0.12), 53.6\u00b0(0.25), 55.1\u00b0(0.21), 56.1\u00b0(0.46), 60.7\u00b0(0.3), 63.6\u00b0(0.15), 67.7\u00b0(0.13), 70.8\u00b0(0.21), 74.1\u00b0(0.11), 77.2\u00b0(0.16), 78.2\u00b0(0.17), 79.7\u00b0(0.15), 83.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20250", "output": "4.24 5.54 7.19\n90 90 90\nYb 0.250 0.132 0.181\nYb 0.750 0.868 0.819\nYb 0.750 0.632 0.319\nYb 0.250 0.368 0.681\nCu 0.250 0.621 0.034\nCu 0.750 0.379 0.966\nCu 0.750 0.121 0.466\nCu 0.250 0.879 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg3C4O12.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.2), 31.6\u00b0(1.0), 34.7\u00b0(0.09), 36.9\u00b0(0.09), 37.6\u00b0(0.1), 39.6\u00b0(0.05), 41.0\u00b0(0.08), 45.3\u00b0(0.08), 45.9\u00b0(0.24), 52.1\u00b0(0.34), 57.9\u00b0(0.11), 62.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154894", "output": "6.09 6.09 6.09\n103 103 103\nCa 0.000 0.000 0.000\nMg 0.000 0.544 0.456\nMg 0.456 0.000 0.544\nMg 0.544 0.456 0.000\nC 0.500 0.500 0.500\nC 0.500 0.955 0.045\nC 0.045 0.500 0.955\nC 0.955 0.045 0.500\nO 0.620 0.806 0.026\nO 0.194 0.380 0.974\nO 0.380 0.974 0.194\nO 0.974 0.194 0.380\nO 0.091 0.909 0.500\nO 0.636 0.500 0.364\nO 0.500 0.091 0.909\nO 0.364 0.636 0.500\nO 0.806 0.026 0.620\nO 0.500 0.364 0.636\nO 0.909 0.500 0.091\nO 0.026 0.620 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4ScP2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.73), 25.8\u00b0(0.28), 30.5\u00b0(1.0), 33.0\u00b0(0.1), 39.0\u00b0(0.43), 42.4\u00b0(0.42), 44.9\u00b0(0.58), 50.8\u00b0(0.08), 55.3\u00b0(0.15), 61.0\u00b0(0.1), 63.5\u00b0(0.11), 70.1\u00b0(0.16), 82.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187930", "output": "4.04 4.04 7.55\n74 74 59\nSc -0.000 0.000 0.000\nP 0.742 0.742 0.775\nP 0.258 0.258 0.225\nLi 0.422 0.422 0.734\nLi 0.139 0.139 0.584\nLi 0.578 0.578 0.266\nLi 0.861 0.861 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KIO3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 28.1\u00b0(0.98), 28.8\u00b0(0.84), 40.6\u00b0(0.58), 45.2\u00b0(0.19), 46.2\u00b0(0.17), 49.2\u00b0(0.2), 50.5\u00b0(0.29), 51.0\u00b0(0.17), 58.0\u00b0(0.15), 59.6\u00b0(0.19), 66.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22568", "output": "4.44 4.44 4.44\n88 88 88\nK 0.009 0.009 0.009\nI 0.508 0.508 0.508\nO 0.547 0.547 0.095\nO 0.095 0.547 0.547\nO 0.547 0.095 0.547"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NbO3.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 36.5\u00b0(0.83), 52.6\u00b0(0.58), 62.6\u00b0(0.31), 65.7\u00b0(0.23), 77.7\u00b0(0.07), 86.2\u00b0(0.07), 89.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180215", "output": "7.80 7.80 7.80\n154 154 36\nSr 0.661 0.661 0.000\nSr 0.339 0.339 0.000\nNb 0.000 0.000 -0.000\nO 0.500 0.500 -0.000\nO 0.155 0.155 -0.000\nO 0.845 0.845 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTmCd2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.06), 34.3\u00b0(1.0), 49.3\u00b0(0.17), 61.4\u00b0(0.36), 72.2\u00b0(0.1), 82.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102297", "output": "5.23 5.23 5.23\n60 60 60\nY 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nCd 0.750 0.750 0.750\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbS2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.29), 25.6\u00b0(1.0), 32.7\u00b0(0.39), 33.8\u00b0(0.13), 34.6\u00b0(0.19), 39.9\u00b0(0.69), 41.2\u00b0(0.46), 45.6\u00b0(0.06), 46.8\u00b0(0.28), 52.5\u00b0(0.14), 54.1\u00b0(0.3), 64.2\u00b0(0.24), 68.4\u00b0(0.1), 77.9\u00b0(0.07), 82.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86969", "output": "3.88 3.88 7.96\n89 90 90\nTb 0.250 0.250 0.274\nTb 0.750 0.750 0.726\nS 0.250 0.750 0.000\nS 0.750 0.250 -0.000\nS 0.750 0.750 0.368\nS 0.250 0.250 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSiAu.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.2), 26.5\u00b0(0.92), 33.3\u00b0(1.0), 42.0\u00b0(0.7), 42.5\u00b0(0.29), 46.8\u00b0(0.16), 48.4\u00b0(0.18), 50.4\u00b0(0.19), 54.7\u00b0(0.26), 61.3\u00b0(0.1), 64.7\u00b0(0.37), 67.7\u00b0(0.14), 71.3\u00b0(0.23), 76.8\u00b0(0.12), 77.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16118", "output": "4.30 4.30 7.76\n90 90 120\nY 0.000 0.000 0.499\nY 0.000 0.000 -0.001\nSi 0.667 0.333 0.729\nSi 0.333 0.667 0.229\nAu 0.333 0.667 0.763\nAu 0.667 0.333 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrC.\nThe XRD pattern shows main peaks at: 35.6\u00b0(0.77), 51.2\u00b0(1.0), 63.9\u00b0(0.16), 75.4\u00b0(0.13), 86.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127323", "output": "2.52 2.52 2.52\n90 90 90\nCr 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2HgPd.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.13), 24.5\u00b0(0.43), 34.9\u00b0(1.0), 41.2\u00b0(0.08), 43.2\u00b0(0.12), 50.3\u00b0(0.17), 56.7\u00b0(0.19), 62.7\u00b0(0.38), 73.8\u00b0(0.12), 79.1\u00b0(0.09), 84.3\u00b0(0.15), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161374", "output": "5.14 5.14 5.14\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nHg 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2InN.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.15), 25.6\u00b0(0.12), 33.3\u00b0(0.19), 34.0\u00b0(0.15), 35.8\u00b0(0.08), 38.7\u00b0(1.0), 59.6\u00b0(0.17), 73.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35609", "output": "3.10 3.10 13.94\n90 90 120\nTi 0.667 0.333 0.421\nTi 0.333 0.667 0.579\nTi 0.333 0.667 0.921\nTi 0.667 0.333 0.079\nIn 0.667 0.333 0.750\nIn 0.333 0.667 0.250\nN 0.000 0.000 0.000\nN 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScCuS3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.39), 22.4\u00b0(0.18), 25.4\u00b0(0.3), 26.5\u00b0(0.19), 30.4\u00b0(0.09), 31.7\u00b0(1.0), 32.3\u00b0(0.36), 35.6\u00b0(0.21), 36.6\u00b0(0.4), 41.3\u00b0(0.29), 44.5\u00b0(0.14), 44.9\u00b0(0.17), 45.8\u00b0(0.16), 46.5\u00b0(0.22), 54.1\u00b0(0.17), 56.4\u00b0(0.24), 57.7\u00b0(0.12), 60.7\u00b0(0.24), 67.3\u00b0(0.09), 73.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152015", "output": "7.00 7.00 9.81\n90 90 147\nBa 0.745 0.255 0.750\nBa 0.255 0.745 0.250\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nCu 0.467 0.533 0.750\nCu 0.533 0.467 0.250\nS 0.372 0.628 0.948\nS 0.628 0.372 0.448\nS 0.372 0.628 0.552\nS 0.628 0.372 0.052\nS 0.063 0.937 0.750\nS 0.937 0.063 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSc2Al.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.29), 29.7\u00b0(0.23), 32.8\u00b0(0.07), 35.4\u00b0(1.0), 39.4\u00b0(0.38), 44.2\u00b0(0.12), 52.2\u00b0(0.07), 57.0\u00b0(0.12), 60.7\u00b0(0.18), 63.7\u00b0(0.05), 68.9\u00b0(0.26), 74.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188309", "output": "3.23 3.23 8.19\n90 90 90\nSc -0.000 0.000 0.981\nSc -0.000 -0.000 0.519\nAl 0.500 0.500 0.750\nZr 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArNb.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.2), 35.7\u00b0(1.0), 44.1\u00b0(0.07), 51.4\u00b0(0.17), 58.0\u00b0(0.1), 64.2\u00b0(0.33), 75.7\u00b0(0.1), 86.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129326", "output": "3.55 3.55 3.55\n90 90 90\nAr 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfPd5.\nThe XRD pattern shows main peaks at: 39.1\u00b0(1.0), 45.2\u00b0(0.33), 46.2\u00b0(0.16), 65.8\u00b0(0.11), 66.6\u00b0(0.21), 79.3\u00b0(0.25), 80.8\u00b0(0.12), 84.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41361", "output": "4.01 6.23 4.02\n90 90 108\nHf 0.000 0.000 0.000\nPd 0.663 0.326 0.000\nPd 0.337 0.674 0.000\nPd 0.500 0.000 0.500\nPd 0.166 0.332 0.500\nPd 0.834 0.668 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NbO3F.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.76), 23.2\u00b0(0.47), 29.7\u00b0(1.0), 31.6\u00b0(0.66), 39.4\u00b0(0.29), 39.8\u00b0(0.17), 45.4\u00b0(0.41), 51.4\u00b0(0.28), 55.1\u00b0(0.31), 61.6\u00b0(0.26), 66.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107332", "output": "7.42 7.42 7.42\n148 148 44\nK 0.650 0.650 0.000\nK 0.343 0.343 0.000\nNb 0.988 0.988 0.000\nO 0.505 0.005 0.500\nO 0.005 0.505 0.500\nO 0.853 0.853 0.000\nF 0.155 0.155 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiRh.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.08), 30.0\u00b0(0.28), 31.9\u00b0(0.19), 37.2\u00b0(1.0), 43.9\u00b0(0.15), 44.8\u00b0(0.07), 53.2\u00b0(0.26), 54.1\u00b0(0.12), 66.7\u00b0(0.18), 71.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5167", "output": "3.44 3.44 8.25\n90 90 119\nBi 0.000 0.000 0.500\nBi 0.000 0.000 0.000\nRh 0.667 0.333 0.750\nRh 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2AsSe.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.06), 40.7\u00b0(1.0), 58.9\u00b0(0.16), 74.1\u00b0(0.3), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75571", "output": "4.43 4.43 4.43\n60 60 60\nV 0.000 0.000 0.000\nV 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nSe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoMoP2.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.68), 32.3\u00b0(0.12), 35.2\u00b0(0.1), 45.0\u00b0(1.0), 55.7\u00b0(0.32), 65.4\u00b0(0.15), 74.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108035", "output": "3.30 3.30 11.37\n90 90 120\nCo 0.000 0.000 0.250\nCo 0.000 0.000 0.750\nMo 0.000 0.000 0.000\nMo 0.000 0.000 0.500\nP 0.333 0.667 0.141\nP 0.667 0.333 0.859\nP 0.667 0.333 0.641\nP 0.333 0.667 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa2Hg.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.15), 21.2\u00b0(0.75), 22.1\u00b0(0.39), 30.2\u00b0(0.62), 30.9\u00b0(1.0), 37.8\u00b0(0.4), 43.3\u00b0(0.21), 48.7\u00b0(0.18), 49.1\u00b0(0.2), 50.4\u00b0(0.23), 54.1\u00b0(0.43), 55.3\u00b0(0.17), 62.8\u00b0(0.07), 64.3\u00b0(0.11), 67.5\u00b0(0.08), 68.5\u00b0(0.17), 71.3\u00b0(0.1), 75.7\u00b0(0.12), 87.5\u00b0(0.12), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65717", "output": "4.18 4.18 8.03\n90 90 90\nBa 0.500 0.500 0.000\nNa 0.000 0.000 0.685\nNa 0.000 0.000 0.315\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBi2O6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.56), 23.5\u00b0(0.46), 30.4\u00b0(1.0), 33.4\u00b0(0.37), 38.7\u00b0(0.46), 45.8\u00b0(0.29), 48.0\u00b0(0.21), 52.1\u00b0(0.39), 54.1\u00b0(0.12), 57.9\u00b0(0.31), 63.3\u00b0(0.09), 65.0\u00b0(0.11), 68.5\u00b0(0.17), 70.1\u00b0(0.13), 73.5\u00b0(0.07), 78.4\u00b0(0.07), 80.0\u00b0(0.11), 83.2\u00b0(0.14), 84.7\u00b0(0.11), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8322", "output": "5.36 5.36 4.65\n90 90 90\nTi 0.500 0.500 0.595\nBi 0.500 0.000 0.996\nBi 0.000 0.500 0.996\nO 0.741 0.741 0.730\nO 0.259 0.741 0.730\nO 0.000 0.000 0.178\nO 0.500 0.500 0.208\nO 0.259 0.259 0.730\nO 0.741 0.259 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 35.1\u00b0(0.17), 36.9\u00b0(0.33), 51.9\u00b0(0.24), 53.2\u00b0(0.11), 60.7\u00b0(0.15), 63.0\u00b0(0.28), 65.3\u00b0(0.12), 84.9\u00b0(0.13), 85.9\u00b0(0.06), 87.0\u00b0(0.05), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25046", "output": "3.45 3.45 3.53\n119 119 90\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAsO3.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 41.5\u00b0(0.12), 48.3\u00b0(0.36), 60.1\u00b0(0.36), 70.6\u00b0(0.22), 80.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180233", "output": "3.77 3.77 3.77\n90 90 90\nMn 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCoP.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.15), 29.0\u00b0(0.09), 38.7\u00b0(1.0), 40.5\u00b0(0.82), 41.4\u00b0(0.4), 46.0\u00b0(0.28), 48.8\u00b0(0.12), 50.4\u00b0(0.36), 51.6\u00b0(0.11), 60.0\u00b0(0.06), 60.7\u00b0(0.06), 65.5\u00b0(0.07), 67.2\u00b0(0.2), 70.6\u00b0(0.15), 72.4\u00b0(0.08), 75.0\u00b0(0.07), 76.2\u00b0(0.19), 84.1\u00b0(0.08), 86.8\u00b0(0.1), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23577", "output": "3.62 6.17 7.00\n90 90 90\nNb 0.250 0.525 0.672\nNb 0.250 0.025 0.828\nNb 0.750 0.975 0.172\nNb 0.750 0.475 0.328\nCo 0.750 0.354 0.938\nCo 0.250 0.146 0.438\nCo 0.750 0.854 0.562\nCo 0.250 0.646 0.062\nP 0.250 0.779 0.380\nP 0.250 0.279 0.120\nP 0.750 0.221 0.620\nP 0.750 0.721 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeCl.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.27), 23.5\u00b0(0.17), 27.7\u00b0(0.49), 30.7\u00b0(0.08), 31.9\u00b0(0.06), 34.9\u00b0(1.0), 42.8\u00b0(0.06), 45.8\u00b0(0.22), 53.8\u00b0(0.26), 54.4\u00b0(0.25), 66.8\u00b0(0.06), 73.8\u00b0(0.09), 76.2\u00b0(0.08), 77.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68683", "output": "7.02 7.02 7.02\n147 147 47\nNa 0.000 0.000 0.000\nNa 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nCl 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMo6Se8.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.47), 18.4\u00b0(0.37), 18.7\u00b0(0.36), 22.4\u00b0(0.09), 22.9\u00b0(0.1), 29.3\u00b0(0.42), 29.7\u00b0(0.39), 32.6\u00b0(0.67), 37.2\u00b0(0.23), 39.3\u00b0(0.45), 40.3\u00b0(0.85), 42.0\u00b0(0.62), 42.4\u00b0(0.21), 44.5\u00b0(1.0), 45.6\u00b0(0.27), 50.8\u00b0(0.21), 57.8\u00b0(0.38), 68.5\u00b0(0.22), 83.5\u00b0(0.18), 89.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152777", "output": "6.77 6.77 6.77\n89 89 89\nTb 0.000 0.000 0.000\nMo 0.424 0.235 0.559\nMo 0.559 0.424 0.235\nMo 0.235 0.559 0.424\nMo 0.576 0.765 0.441\nMo 0.441 0.576 0.765\nMo 0.765 0.441 0.576\nSe 0.237 0.237 0.237\nSe 0.763 0.763 0.763\nSe 0.370 0.759 0.121\nSe 0.121 0.370 0.759\nSe 0.759 0.121 0.370\nSe 0.630 0.241 0.879\nSe 0.879 0.630 0.241\nSe 0.241 0.879 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3CBr5.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.31), 10.9\u00b0(0.32), 12.0\u00b0(0.15), 12.5\u00b0(0.15), 17.7\u00b0(0.11), 18.2\u00b0(0.12), 21.1\u00b0(0.2), 24.2\u00b0(0.13), 28.4\u00b0(0.11), 29.7\u00b0(1.0), 30.5\u00b0(0.9), 31.1\u00b0(0.85), 42.0\u00b0(0.48), 44.1\u00b0(0.34), 45.1\u00b0(0.29), 51.6\u00b0(0.14), 53.8\u00b0(0.15), 54.8\u00b0(0.15), 56.1\u00b0(0.12), 61.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120428", "output": "7.60 9.10 9.16\n108 97 106\nPr 0.888 0.959 0.237\nPr 0.112 0.041 0.763\nPr 0.023 0.712 0.915\nPr 0.977 0.288 0.085\nPr 0.599 0.841 0.796\nPr 0.401 0.159 0.204\nC 0.907 0.966 0.954\nC 0.093 0.034 0.046\nBr 0.097 0.374 0.817\nBr 0.903 0.626 0.183\nBr 0.166 0.719 0.629\nBr 0.834 0.281 0.371\nBr 0.734 0.914 0.530\nBr 0.453 0.814 0.089\nBr 0.266 0.086 0.470\nBr 0.636 0.518 0.715\nBr 0.547 0.186 0.911\nBr 0.364 0.482 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Tl.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.27), 23.5\u00b0(0.63), 28.1\u00b0(0.27), 32.5\u00b0(0.23), 34.3\u00b0(0.27), 36.9\u00b0(1.0), 44.9\u00b0(0.17), 47.0\u00b0(0.23), 48.0\u00b0(0.15), 58.0\u00b0(0.17), 63.2\u00b0(0.18), 69.2\u00b0(0.2), 70.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178188", "output": "6.36 6.36 5.23\n90 90 120\nSc 0.168 0.335 0.250\nSc 0.665 0.832 0.250\nSc 0.168 0.832 0.250\nSc 0.832 0.665 0.750\nSc 0.335 0.168 0.750\nSc 0.832 0.168 0.750\nTl 0.333 0.667 0.750\nTl 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2PdO3.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.18), 30.5\u00b0(0.71), 32.8\u00b0(0.82), 33.7\u00b0(1.0), 42.1\u00b0(0.25), 43.5\u00b0(0.11), 45.1\u00b0(0.28), 51.6\u00b0(0.17), 55.0\u00b0(0.36), 56.9\u00b0(0.33), 61.1\u00b0(0.2), 63.4\u00b0(0.14), 68.7\u00b0(0.1), 70.9\u00b0(0.12), 74.1\u00b0(0.06), 75.9\u00b0(0.09), 85.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2340", "output": "3.54 4.02 6.97\n106 104 90\nSr 0.647 0.647 0.294\nSr 0.353 0.353 0.706\nPd 0.000 0.000 0.000\nO 0.839 0.839 0.679\nO 0.161 0.161 0.321\nO -0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW2S2.\nThe XRD pattern shows main peaks at: 2.9\u00b0(1.0), 11.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28487", "output": "3.43 3.43 30.25\n90 90 120\nTe 0.333 0.667 0.416\nTe 0.667 0.333 0.051\nTe 0.667 0.333 0.175\nTe 0.333 0.667 0.292\nMo 0.333 0.667 0.113\nW 0.333 0.667 0.574\nW 0.667 0.333 0.354\nS 0.667 0.333 0.525\nS 0.667 0.333 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2Se4.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.24), 22.3\u00b0(0.1), 26.2\u00b0(0.64), 27.4\u00b0(0.05), 31.8\u00b0(0.82), 41.6\u00b0(0.29), 45.5\u00b0(1.0), 47.7\u00b0(0.05), 53.3\u00b0(0.09), 56.6\u00b0(0.21), 63.4\u00b0(0.14), 66.4\u00b0(0.15), 72.7\u00b0(0.05), 75.5\u00b0(0.12), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35949", "output": "7.97 7.97 7.97\n60 60 60\nZn 0.375 0.375 0.375\nZn 0.625 0.625 0.625\nIn 0.000 -0.000 0.500\nIn 0.000 0.500 -0.000\nIn 0.500 0.000 -0.000\nIn 0.000 0.000 0.000\nSe 0.246 0.246 0.763\nSe 0.246 0.763 0.246\nSe 0.763 0.246 0.246\nSe 0.246 0.246 0.246\nSe 0.754 0.754 0.237\nSe 0.754 0.237 0.754\nSe 0.237 0.754 0.754\nSe 0.754 0.754 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2AlZn.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.34), 34.7\u00b0(1.0), 42.8\u00b0(0.1), 49.8\u00b0(0.19), 56.2\u00b0(0.14), 62.1\u00b0(0.4), 73.1\u00b0(0.12), 78.4\u00b0(0.07), 83.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39033", "output": "5.18 5.18 5.18\n60 60 60\nSm 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc5Ga3.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.16), 26.8\u00b0(0.18), 30.2\u00b0(0.31), 34.0\u00b0(0.23), 37.3\u00b0(1.0), 37.7\u00b0(0.75), 38.7\u00b0(0.37), 39.9\u00b0(0.16), 47.7\u00b0(0.1), 49.6\u00b0(0.27), 55.2\u00b0(0.1), 58.4\u00b0(0.27), 62.7\u00b0(0.09), 66.4\u00b0(0.08), 67.1\u00b0(0.05), 67.8\u00b0(0.1), 75.3\u00b0(0.19), 76.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59516", "output": "8.05 8.05 5.92\n90 90 120\nSc 0.333 0.667 0.000\nSc 0.667 0.333 0.500\nSc 0.667 0.333 0.000\nSc 0.333 0.667 0.500\nSc 0.000 0.759 0.750\nSc 0.759 0.759 0.250\nSc 0.241 -0.000 0.250\nSc 0.759 0.000 0.750\nSc 0.241 0.241 0.750\nSc -0.000 0.241 0.250\nGa 0.000 0.399 0.750\nGa 0.399 0.399 0.250\nGa 0.601 -0.000 0.250\nGa 0.399 0.000 0.750\nGa 0.601 0.601 0.750\nGa -0.000 0.601 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlW.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.38), 30.7\u00b0(1.0), 32.1\u00b0(0.29), 46.0\u00b0(0.17), 49.0\u00b0(0.36), 53.7\u00b0(0.28), 60.6\u00b0(0.07), 63.1\u00b0(0.13), 63.9\u00b0(0.12), 73.3\u00b0(0.08), 75.6\u00b0(0.23), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66425", "output": "6.83 6.83 6.83\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nTl 0.250 0.250 0.250\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNbV2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.08), 42.3\u00b0(1.0), 61.3\u00b0(0.14), 77.3\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160011", "output": "4.27 4.27 4.27\n60 60 60\nMn 0.250 0.250 0.250\nNb 0.500 0.500 0.500\nV 0.000 0.000 0.000\nV 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2MnW.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.06), 31.7\u00b0(0.08), 40.4\u00b0(1.0), 58.5\u00b0(0.13), 73.4\u00b0(0.3), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188362", "output": "3.16 3.16 6.33\n90 90 90\nMn 0.500 0.500 0.750\nW 0.500 0.500 0.250\nTa 0.000 -0.000 0.989\nTa -0.000 -0.000 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeRh2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.24), 27.5\u00b0(0.33), 31.8\u00b0(0.43), 39.3\u00b0(0.7), 42.4\u00b0(1.0), 48.3\u00b0(0.06), 51.3\u00b0(0.14), 56.9\u00b0(0.24), 64.0\u00b0(0.1), 66.6\u00b0(0.14), 73.4\u00b0(0.35), 77.7\u00b0(0.06), 79.7\u00b0(0.09), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67779", "output": "3.24 3.24 5.66\n90 90 90\nHf 0.500 0.500 0.758\nBe 0.000 0.000 0.436\nRh 0.000 0.000 0.987\nRh 0.500 0.500 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPa3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.19), 26.7\u00b0(0.17), 32.9\u00b0(1.0), 38.1\u00b0(0.48), 42.9\u00b0(0.09), 47.2\u00b0(0.08), 55.0\u00b0(0.34), 58.7\u00b0(0.05), 65.6\u00b0(0.43), 68.9\u00b0(0.12), 81.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125670", "output": "4.72 4.72 4.72\n90 90 90\nCa 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBSe2.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 32.4\u00b0(0.13), 33.6\u00b0(0.05), 38.8\u00b0(0.21), 48.2\u00b0(0.19), 50.9\u00b0(0.37), 52.3\u00b0(0.07), 57.8\u00b0(0.21), 62.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12878", "output": "5.34 5.34 6.14\n115 115 90\nCu 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nB 0.500 0.500 -0.000\nB 0.750 0.250 0.500\nSe 0.826 0.875 0.250\nSe 0.424 0.375 0.250\nSe 0.625 0.174 0.750\nSe 0.125 0.576 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNi12B6.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.08), 32.6\u00b0(0.45), 41.3\u00b0(1.0), 46.7\u00b0(0.14), 49.7\u00b0(0.11), 58.2\u00b0(0.12), 61.6\u00b0(0.13), 64.1\u00b0(0.08), 76.9\u00b0(0.06), 77.6\u00b0(0.08), 86.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62744", "output": "6.02 6.02 6.02\n104 104 104\nTb 0.000 0.000 0.000\nNi 0.453 0.453 0.186\nNi 0.453 0.186 0.453\nNi 0.547 0.547 0.814\nNi 0.814 0.547 0.547\nNi 0.547 0.814 0.547\nNi 0.870 0.500 0.130\nNi 0.130 0.870 0.500\nNi 0.186 0.453 0.453\nNi 0.500 0.130 0.870\nNi 0.870 0.130 0.500\nNi 0.500 0.870 0.130\nNi 0.130 0.500 0.870\nB 0.670 0.235 0.235\nB 0.235 0.235 0.670\nB 0.235 0.670 0.235\nB 0.765 0.765 0.330\nB 0.330 0.765 0.765\nB 0.765 0.330 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaF3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(1.0), 26.3\u00b0(0.64), 29.5\u00b0(0.38), 32.7\u00b0(0.55), 33.3\u00b0(0.41), 34.2\u00b0(0.16), 37.0\u00b0(0.29), 40.6\u00b0(0.54), 42.0\u00b0(0.24), 42.7\u00b0(0.14), 46.5\u00b0(0.4), 48.0\u00b0(0.14), 54.2\u00b0(0.22), 54.8\u00b0(0.14), 55.9\u00b0(0.11), 58.7\u00b0(0.09), 61.2\u00b0(0.07), 63.7\u00b0(0.13), 68.2\u00b0(0.11), 71.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127535", "output": "3.50 3.50 5.32\n84 84 103\nBa 0.750 0.750 0.625\nF 0.201 0.201 0.868\nF 0.750 0.750 0.125\nF 0.299 0.299 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Tc.\nThe XRD pattern shows main peaks at: 36.5\u00b0(0.46), 37.2\u00b0(1.0), 52.5\u00b0(0.14), 54.7\u00b0(0.09), 66.1\u00b0(0.25), 67.5\u00b0(0.14), 79.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185771", "output": "4.92 3.36 5.76\n106 64 89\nZr 0.933 0.009 0.904\nZr 0.214 0.228 0.341\nZr 0.496 0.446 0.778\nTc 0.714 0.728 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeTl.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.8), 30.6\u00b0(1.0), 32.2\u00b0(0.34), 38.4\u00b0(0.98), 42.3\u00b0(0.43), 45.5\u00b0(0.27), 49.2\u00b0(0.1), 51.0\u00b0(0.19), 54.1\u00b0(0.3), 61.3\u00b0(0.13), 63.8\u00b0(0.11), 66.5\u00b0(0.2), 66.8\u00b0(0.16), 70.1\u00b0(0.22), 71.0\u00b0(0.14), 74.8\u00b0(0.27), 82.3\u00b0(0.09), 82.9\u00b0(0.06), 83.7\u00b0(0.09), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66789", "output": "5.95 5.95 5.95\n150 150 42\nTi 0.641 0.641 -0.000\nBe 0.014 0.014 0.000\nTl 0.346 0.346 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4CuO12.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.1), 16.5\u00b0(0.17), 18.9\u00b0(0.55), 20.2\u00b0(0.47), 24.1\u00b0(0.33), 26.2\u00b0(0.71), 28.9\u00b0(1.0), 29.5\u00b0(0.15), 30.5\u00b0(0.55), 32.1\u00b0(0.21), 33.4\u00b0(0.45), 36.0\u00b0(0.3), 46.3\u00b0(0.19), 46.9\u00b0(0.1), 52.2\u00b0(0.21), 53.4\u00b0(0.11), 53.9\u00b0(0.1), 55.9\u00b0(0.16), 66.8\u00b0(0.15), 67.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144869", "output": "6.64 6.64 5.73\n74 105 97\nCr 0.199 0.607 0.763\nCr 0.391 0.796 0.272\nCr 0.607 0.199 0.737\nCr 0.796 0.391 0.228\nCu 0.919 0.919 0.250\nO 0.777 0.023 0.878\nO 0.654 0.356 0.454\nO 0.627 0.909 0.314\nO 0.629 0.358 0.947\nO 0.356 0.654 0.046\nO 0.358 0.629 0.553\nO 0.909 0.627 0.186\nO 0.217 0.968 0.192\nO 0.090 0.377 0.808\nO 0.023 0.777 0.622\nO 0.377 0.090 0.692\nO 0.968 0.217 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Cu2Ni.\nThe XRD pattern shows main peaks at: 6.2\u00b0(0.22), 30.0\u00b0(0.15), 31.6\u00b0(0.07), 43.0\u00b0(0.57), 44.2\u00b0(1.0), 54.4\u00b0(0.05), 62.4\u00b0(0.16), 79.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108808", "output": "2.97 2.97 14.14\n90 90 90\nAl 0.000 0.000 0.993\nAl 0.000 0.000 0.189\nAl 0.000 0.000 0.400\nAl 0.000 0.000 0.614\nCu 0.500 0.500 0.296\nCu 0.500 0.500 0.506\nCu 0.500 0.500 0.709\nCu 0.500 0.500 0.896\nNi 0.000 0.000 0.802\nNi 0.500 0.500 0.095"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Pt3S4.\nThe XRD pattern shows main peaks at: 14.0\u00b0(1.0), 17.4\u00b0(0.17), 21.4\u00b0(0.16), 26.5\u00b0(0.3), 28.2\u00b0(0.06), 32.3\u00b0(0.48), 35.3\u00b0(0.71), 40.0\u00b0(0.11), 42.9\u00b0(0.11), 43.4\u00b0(0.27), 54.7\u00b0(0.31), 57.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2325", "output": "6.39 6.39 7.09\n103 103 119\nRb 0.348 0.348 0.697\nRb 0.652 0.652 0.303\nPt 0.000 0.500 0.000\nPt 0.500 0.000 -0.000\nPt 0.000 0.000 0.000\nS 0.715 0.049 0.764\nS 0.285 0.951 0.236\nS 0.951 0.285 0.236\nS 0.049 0.715 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfV.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.36), 34.4\u00b0(0.45), 39.1\u00b0(0.22), 39.7\u00b0(1.0), 53.0\u00b0(0.26), 61.7\u00b0(0.17), 65.3\u00b0(0.09), 71.2\u00b0(0.18), 72.6\u00b0(0.05), 75.5\u00b0(0.19), 75.9\u00b0(0.16), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124444", "output": "3.01 3.01 4.61\n90 90 120\nHf 0.333 0.667 0.750\nV 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 35.4\u00b0(0.52), 51.0\u00b0(0.38), 60.6\u00b0(0.46), 63.6\u00b0(0.13), 75.0\u00b0(0.06), 83.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18063", "output": "3.58 3.58 3.58\n120 120 90\nSm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnTe5Pb4.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.08), 27.3\u00b0(1.0), 39.1\u00b0(0.37), 48.3\u00b0(0.22), 63.8\u00b0(0.2), 70.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178509", "output": "4.61 4.61 19.04\n83 90 120\nSn 0.000 0.000 -0.000\nTe 0.699 0.397 0.904\nTe 0.500 0.000 0.500\nTe 0.099 0.199 0.702\nTe 0.301 0.603 0.096\nTe 0.901 0.801 0.298\nPb 0.601 0.202 0.197\nPb 0.200 0.401 0.399\nPb 0.800 0.599 0.601\nPb 0.399 0.798 0.803"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(1.0), 27.8\u00b0(0.58), 36.7\u00b0(0.14), 37.8\u00b0(0.73), 42.2\u00b0(0.79), 42.5\u00b0(0.52), 46.7\u00b0(0.06), 48.9\u00b0(0.34), 50.0\u00b0(0.06), 53.8\u00b0(0.09), 57.2\u00b0(0.39), 59.3\u00b0(0.42), 60.5\u00b0(0.11), 64.9\u00b0(0.25), 65.5\u00b0(0.28), 66.9\u00b0(0.35), 69.0\u00b0(0.06), 72.0\u00b0(0.08), 77.8\u00b0(0.05), 80.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54695", "output": "2.87 4.92 8.47\n90 90 90\nAl 0.250 0.387 0.647\nAl 0.250 0.113 0.147\nAl 0.750 0.613 0.353\nAl 0.750 0.887 0.853\nH 0.750 0.367 0.923\nH 0.750 0.133 0.423\nH 0.250 0.633 0.077\nH 0.250 0.867 0.577\nO 0.750 0.209 0.001\nO 0.750 0.291 0.501\nO 0.250 0.791 0.999\nO 0.250 0.709 0.499\nO 0.750 0.959 0.261\nO 0.750 0.541 0.761\nO 0.250 0.041 0.739\nO 0.250 0.459 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBSe.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.74), 19.8\u00b0(0.56), 23.3\u00b0(0.59), 27.3\u00b0(0.53), 31.5\u00b0(0.41), 36.9\u00b0(0.47), 37.8\u00b0(0.12), 40.2\u00b0(0.15), 43.0\u00b0(0.16), 44.6\u00b0(0.22), 45.2\u00b0(0.1), 47.0\u00b0(0.21), 49.2\u00b0(0.16), 50.0\u00b0(0.22), 56.3\u00b0(0.11), 58.3\u00b0(0.11), 60.2\u00b0(0.1), 61.6\u00b0(0.08), 67.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119928", "output": "6.35 6.35 4.76\n90 90 90\nZn -0.009 0.276 0.000\nB -0.055 0.001 0.000\nSe 0.287 -0.011 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPbO.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.95), 23.7\u00b0(0.49), 24.5\u00b0(1.0), 28.1\u00b0(0.98), 28.8\u00b0(0.43), 30.1\u00b0(0.45), 34.4\u00b0(0.37), 37.6\u00b0(0.92), 38.6\u00b0(0.19), 39.2\u00b0(0.46), 46.3\u00b0(0.25), 48.5\u00b0(0.16), 50.3\u00b0(0.13), 52.2\u00b0(0.14), 52.6\u00b0(0.18), 55.1\u00b0(0.21), 57.4\u00b0(0.12), 58.6\u00b0(0.44), 59.7\u00b0(0.14), 64.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138466", "output": "3.75 7.02 3.63\n90 90 57\nCa -0.021 -0.112 0.000\nPb -0.062 0.429 0.000\nO 0.311 0.057 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaVCo.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.18), 22.1\u00b0(0.24), 23.7\u00b0(0.17), 30.6\u00b0(0.17), 36.5\u00b0(0.38), 37.1\u00b0(0.72), 39.7\u00b0(1.0), 43.1\u00b0(0.5), 43.6\u00b0(0.98), 44.2\u00b0(0.46), 44.9\u00b0(0.23), 61.6\u00b0(0.19), 66.1\u00b0(0.15), 67.9\u00b0(0.17), 68.6\u00b0(0.17), 69.0\u00b0(0.19), 70.6\u00b0(0.23), 73.9\u00b0(0.27), 74.4\u00b0(0.12), 79.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171577", "output": "4.84 4.92 8.06\n90 90 120\nTa 0.655 0.328 0.566\nTa 0.319 0.660 0.446\nTa 0.319 0.660 0.054\nTa 0.655 0.328 0.934\nV 0.687 0.843 0.750\nV 0.822 0.659 0.250\nV 0.822 0.163 0.250\nV 0.336 0.168 0.250\nCo -0.003 -0.001 0.506\nCo -0.003 -0.001 0.994\nCo 0.194 0.353 0.750\nCo 0.194 0.841 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySbRh.\nThe XRD pattern shows main peaks at: 32.6\u00b0(0.39), 33.9\u00b0(1.0), 36.6\u00b0(0.08), 39.5\u00b0(0.49), 39.7\u00b0(0.49), 53.0\u00b0(0.17), 54.9\u00b0(0.05), 57.1\u00b0(0.14), 60.5\u00b0(0.07), 65.0\u00b0(0.18), 67.2\u00b0(0.08), 68.0\u00b0(0.11), 71.7\u00b0(0.07), 73.6\u00b0(0.11), 74.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173748", "output": "4.57 7.14 7.83\n90 90 90\nDy 0.750 0.991 0.299\nDy 0.250 0.009 0.701\nDy 0.250 0.509 0.799\nDy 0.750 0.491 0.201\nSb 0.750 0.807 0.909\nSb 0.250 0.193 0.091\nSb 0.250 0.693 0.409\nSb 0.750 0.307 0.591\nRh 0.750 0.700 0.581\nRh 0.250 0.300 0.419\nRh 0.250 0.800 0.081\nRh 0.750 0.200 0.919"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoSe.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 5.0\u00b0(0.32), 7.4\u00b0(0.06), 12.4\u00b0(0.06), 30.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29123", "output": "3.44 3.44 35.66\n90 90 120\nTe 0.333 0.667 0.711\nTe 0.667 0.333 0.041\nTe 0.667 0.333 0.145\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.466\nMo 0.667 0.333 0.285\nMo 0.667 0.333 0.659\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.512\nSe 0.333 0.667 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbGaRh2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.08), 39.4\u00b0(1.0), 57.0\u00b0(0.18), 71.5\u00b0(0.35), 84.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38816", "output": "4.57 4.57 4.57\n60 60 60\nTb 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VGaTc2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.08), 42.0\u00b0(1.0), 61.0\u00b0(0.15), 76.8\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41584", "output": "4.30 4.30 4.30\n60 60 60\nV 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nTc 0.500 0.500 0.500\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc4Mn.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.12), 20.9\u00b0(0.12), 29.7\u00b0(0.54), 35.0\u00b0(1.0), 36.6\u00b0(0.21), 52.7\u00b0(0.2), 56.2\u00b0(0.33), 61.7\u00b0(0.22), 69.9\u00b0(0.08), 72.9\u00b0(0.1), 73.9\u00b0(0.07), 85.4\u00b0(0.1), 88.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69206", "output": "6.01 6.01 6.01\n60 60 60\nBa 0.250 0.250 0.250\nSc 0.114 0.629 0.629\nSc 0.629 0.629 0.629\nSc 0.629 0.114 0.629\nSc 0.629 0.629 0.114\nMn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbFeMo2O8.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.05), 22.4\u00b0(1.0), 30.4\u00b0(0.64), 33.3\u00b0(0.5), 35.6\u00b0(0.08), 40.6\u00b0(0.12), 45.8\u00b0(0.2), 52.1\u00b0(0.07), 53.5\u00b0(0.11), 57.8\u00b0(0.22), 59.7\u00b0(0.24), 70.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85731", "output": "5.37 5.37 7.57\n90 90 119\nRb 0.000 0.000 0.500\nFe 0.000 0.000 0.000\nMo 0.667 0.333 0.785\nMo 0.333 0.667 0.215\nO 0.248 0.313 0.146\nO 0.752 0.687 0.854\nO 0.333 0.667 0.444\nO 0.936 0.248 0.854\nO 0.667 0.333 0.556\nO 0.687 0.936 0.146\nO 0.313 0.064 0.854\nO 0.064 0.752 0.146"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2ScAlN.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.25), 26.5\u00b0(0.14), 33.4\u00b0(1.0), 37.8\u00b0(0.44), 40.7\u00b0(0.17), 43.1\u00b0(0.12), 49.2\u00b0(0.06), 54.5\u00b0(0.14), 56.7\u00b0(0.25), 65.5\u00b0(0.26), 69.4\u00b0(0.11), 70.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189221", "output": "4.76 4.76 4.44\n90 90 90\nY -0.000 0.500 -0.000\nY 0.500 0.000 0.000\nSc 0.000 0.000 0.500\nAl 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTaO4.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.18), 23.3\u00b0(0.18), 23.8\u00b0(0.13), 28.1\u00b0(1.0), 30.4\u00b0(0.88), 32.7\u00b0(0.19), 33.8\u00b0(0.26), 35.1\u00b0(0.19), 36.9\u00b0(0.1), 41.9\u00b0(0.11), 46.5\u00b0(0.2), 47.7\u00b0(0.23), 48.7\u00b0(0.24), 52.5\u00b0(0.13), 53.3\u00b0(0.15), 55.6\u00b0(0.23), 57.4\u00b0(0.14), 59.7\u00b0(0.12), 61.4\u00b0(0.12), 71.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9713", "output": "5.14 5.48 5.34\n90 96 90\nY -0.000 0.235 0.250\nY -0.000 0.765 0.750\nTa 0.500 0.696 0.250\nTa 0.500 0.304 0.750\nO 0.749 0.918 0.401\nO 0.251 0.918 0.099\nO 0.251 0.082 0.599\nO 0.749 0.082 0.901\nO 0.733 0.437 0.508\nO 0.267 0.437 0.992\nO 0.267 0.563 0.492\nO 0.733 0.563 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnN.\nThe XRD pattern shows main peaks at: 35.6\u00b0(0.68), 51.2\u00b0(1.0), 64.0\u00b0(0.15), 75.4\u00b0(0.15), 86.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36312", "output": "2.52 2.52 2.52\n90 90 90\nMn 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MoPd.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.18), 40.6\u00b0(1.0), 50.3\u00b0(0.05), 58.8\u00b0(0.15), 73.9\u00b0(0.31), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100509", "output": "4.44 4.44 4.44\n60 60 60\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nMo 0.500 0.500 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTaNO2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.06), 30.6\u00b0(1.0), 43.8\u00b0(0.26), 54.4\u00b0(0.4), 63.7\u00b0(0.17), 72.3\u00b0(0.17), 80.5\u00b0(0.05), 88.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172826", "output": "4.13 4.13 4.13\n90 90 90\nBa -0.000 0.000 0.000\nTa 0.500 0.500 0.500\nN 0.500 0.500 -0.000\nO 0.500 0.000 0.500\nO -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2Ir.\nThe XRD pattern shows main peaks at: 22.4\u00b0(1.0), 29.0\u00b0(0.41), 31.0\u00b0(0.47), 31.6\u00b0(0.57), 33.8\u00b0(0.3), 34.4\u00b0(0.15), 34.8\u00b0(0.18), 40.3\u00b0(0.13), 43.0\u00b0(0.23), 43.4\u00b0(0.3), 46.0\u00b0(0.37), 46.7\u00b0(0.45), 47.6\u00b0(0.35), 48.0\u00b0(0.14), 49.7\u00b0(0.12), 51.9\u00b0(0.43), 53.5\u00b0(0.18), 55.3\u00b0(0.28), 71.2\u00b0(0.16), 81.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11398", "output": "6.16 6.16 6.26\n90 112 90\nAs 0.846 0.127 0.126\nAs 0.154 0.627 0.374\nAs 0.154 0.873 0.874\nAs 0.846 0.373 0.626\nAs 0.662 0.630 0.816\nAs 0.338 0.130 0.684\nAs 0.338 0.370 0.184\nAs 0.662 0.870 0.316\nIr 0.728 0.500 0.209\nIr 0.272 0.000 0.291\nIr 0.272 0.500 0.791\nIr 0.728 1.000 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCr.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.41), 42.8\u00b0(0.57), 43.3\u00b0(1.0), 45.7\u00b0(0.09), 56.3\u00b0(0.1), 62.1\u00b0(0.16), 63.6\u00b0(0.06), 78.7\u00b0(0.29), 79.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183982", "output": "2.99 2.99 5.85\n90 90 90\nAl 0.000 0.000 0.478\nAl 0.500 0.500 0.772\nCr 0.000 -0.000 0.021\nCr 0.500 0.500 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3N.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.36), 31.9\u00b0(1.0), 36.6\u00b0(0.76), 52.0\u00b0(0.29), 53.5\u00b0(0.27), 61.6\u00b0(0.15), 63.0\u00b0(0.29), 63.7\u00b0(0.13), 66.6\u00b0(0.14), 77.9\u00b0(0.09), 86.0\u00b0(0.06), 87.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123221", "output": "3.42 3.42 8.73\n90 90 119\nEr 0.333 0.667 0.154\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.846\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdO7.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 23.6\u00b0(0.57), 25.4\u00b0(0.29), 26.1\u00b0(1.0), 29.7\u00b0(0.18), 34.1\u00b0(0.56), 36.7\u00b0(0.26), 38.2\u00b0(0.89), 38.8\u00b0(0.22), 39.4\u00b0(0.19), 40.3\u00b0(0.12), 43.7\u00b0(0.19), 46.9\u00b0(0.18), 49.0\u00b0(0.12), 50.5\u00b0(0.14), 53.7\u00b0(0.2), 55.6\u00b0(0.12), 57.2\u00b0(0.13), 61.6\u00b0(0.11), 67.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124592", "output": "4.16 5.14 5.14\n71 70 70\nPd 0.559 0.343 0.826\nO -0.571 0.165 0.670\nO 0.168 0.715 0.220\nO 0.832 0.780 0.285\nO 0.806 0.221 0.221\nO 0.200 0.777 0.778\nO 0.166 0.151 0.153\nO 0.840 0.847 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K.\nThe XRD pattern shows main peaks at: 23.5\u00b0(1.0), 27.2\u00b0(0.5), 38.9\u00b0(0.36), 45.9\u00b0(0.38), 48.1\u00b0(0.12), 56.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25114", "output": "4.63 4.63 4.63\n60 60 60\nK 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTmIn2.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 49.1\u00b0(0.19), 61.2\u00b0(0.37), 72.0\u00b0(0.11), 82.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110433", "output": "5.25 5.25 5.25\n60 60 59\nHo 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTl2Cd.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.23), 33.6\u00b0(1.0), 41.5\u00b0(0.07), 48.3\u00b0(0.18), 54.4\u00b0(0.1), 60.1\u00b0(0.37), 70.7\u00b0(0.11), 75.7\u00b0(0.05), 80.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37928", "output": "5.33 5.33 5.33\n60 60 60\nCa 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nCd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3PO2.\nThe XRD pattern shows main peaks at: 34.5\u00b0(0.26), 39.8\u00b0(1.0), 45.5\u00b0(0.05), 47.5\u00b0(0.15), 57.0\u00b0(0.18), 58.0\u00b0(0.32), 67.9\u00b0(0.05), 72.6\u00b0(0.13), 76.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17326", "output": "3.18 3.18 7.98\n90 90 120\nTi 0.667 0.333 0.709\nTi 0.333 0.667 0.291\nTi 0.000 0.000 0.000\nP 0.000 0.000 0.500\nO 0.667 0.333 0.142\nO 0.333 0.667 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3In2N4.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.13), 16.2\u00b0(0.41), 19.8\u00b0(0.31), 25.3\u00b0(0.15), 26.5\u00b0(0.11), 30.1\u00b0(1.0), 30.6\u00b0(0.54), 32.9\u00b0(0.46), 34.4\u00b0(0.05), 41.4\u00b0(0.33), 42.6\u00b0(0.48), 44.6\u00b0(0.25), 47.5\u00b0(0.14), 52.3\u00b0(0.14), 53.5\u00b0(0.08), 56.6\u00b0(0.11), 59.7\u00b0(0.08), 61.8\u00b0(0.11), 62.5\u00b0(0.15), 74.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112391", "output": "7.00 8.72 5.97\n90 89 128\nCa 0.223 0.980 0.052\nCa 0.777 0.757 0.448\nCa 0.777 0.020 0.948\nCa 0.223 0.243 0.552\nCa 0.000 0.614 0.750\nCa -0.000 0.386 0.250\nIn 0.599 0.420 0.118\nIn 0.401 0.821 0.382\nIn 0.599 0.179 0.618\nIn 0.401 0.580 0.882\nN 0.299 0.746 0.035\nN 0.214 0.944 0.508\nN 0.786 0.731 0.992\nN 0.786 0.056 0.492\nN 0.214 0.269 0.008\nN 0.701 0.254 0.965\nN 0.299 0.553 0.535\nN 0.701 0.447 0.465"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuF2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 34.2\u00b0(0.4), 38.8\u00b0(0.11), 39.3\u00b0(0.08), 52.5\u00b0(0.32), 52.9\u00b0(0.25), 56.0\u00b0(0.19), 58.1\u00b0(0.11), 63.4\u00b0(0.1), 65.1\u00b0(0.08), 65.5\u00b0(0.07), 67.3\u00b0(0.12), 84.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149343", "output": "4.65 3.17 4.64\n89 90 90\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nF 0.697 0.001 0.699\nF 0.197 0.499 0.801\nF 0.303 -0.001 0.301\nF 0.803 0.501 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeNi3.\nThe XRD pattern shows main peaks at: 44.3\u00b0(1.0), 51.7\u00b0(0.48), 76.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19705", "output": "3.54 3.54 3.54\n90 90 90\nFe 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrNiSn2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.07), 31.6\u00b0(1.0), 35.5\u00b0(0.21), 39.5\u00b0(0.23), 40.3\u00b0(0.21), 44.4\u00b0(0.07), 44.9\u00b0(0.07), 49.4\u00b0(0.09), 51.5\u00b0(0.08), 54.7\u00b0(0.11), 57.7\u00b0(0.15), 61.5\u00b0(0.06), 65.0\u00b0(0.08), 66.7\u00b0(0.1), 67.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149975", "output": "9.39 9.39 4.56\n90 90 152\nPr 0.109 0.891 0.750\nPr 0.891 0.109 0.250\nNi 0.318 0.682 0.750\nNi 0.682 0.318 0.250\nSn 0.453 0.547 0.750\nSn 0.547 0.453 0.250\nSn 0.749 0.251 0.750\nSn 0.251 0.749 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMn2Ge.\nThe XRD pattern shows main peaks at: 43.6\u00b0(1.0), 63.4\u00b0(0.16), 80.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40131", "output": "4.15 4.15 4.15\n90 120 119\nTi 0.500 0.000 0.500\nMn 1.000 0.750 0.750\nMn 0.000 0.250 0.250\nGe 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VIr3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.16), 33.0\u00b0(0.13), 40.7\u00b0(1.0), 47.3\u00b0(0.55), 53.3\u00b0(0.08), 58.8\u00b0(0.06), 69.1\u00b0(0.35), 83.4\u00b0(0.43), 88.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129276", "output": "3.84 3.84 3.84\n90 90 90\nV 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeCl.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.3), 19.9\u00b0(0.53), 24.0\u00b0(1.0), 26.9\u00b0(0.46), 29.8\u00b0(0.15), 31.4\u00b0(0.34), 31.9\u00b0(0.22), 32.3\u00b0(0.35), 34.0\u00b0(0.27), 35.0\u00b0(0.14), 36.4\u00b0(0.46), 40.4\u00b0(0.28), 40.7\u00b0(0.36), 42.1\u00b0(0.26), 43.0\u00b0(0.2), 49.2\u00b0(0.13), 57.0\u00b0(0.11), 57.9\u00b0(0.16), 60.1\u00b0(0.19), 63.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137906", "output": "5.79 6.64 3.71\n90 90 50\nBa 0.050 -0.141 0.000\nGe -0.128 0.472 0.000\nCl 0.415 0.043 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTaAg2Se4.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.25), 14.3\u00b0(1.0), 15.3\u00b0(0.41), 18.0\u00b0(0.16), 22.4\u00b0(0.11), 27.3\u00b0(0.39), 29.5\u00b0(0.07), 30.2\u00b0(0.09), 32.9\u00b0(0.29), 35.2\u00b0(0.14), 36.5\u00b0(0.22), 41.8\u00b0(0.7), 42.2\u00b0(0.22), 45.8\u00b0(0.19), 46.5\u00b0(0.09), 47.6\u00b0(0.11), 49.9\u00b0(0.08), 53.2\u00b0(0.09), 53.8\u00b0(0.09), 59.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54924", "output": "6.06 7.93 10.30\n90 107 90\nK 0.823 0.750 0.364\nK 0.459 0.250 0.636\nTa 0.297 0.750 0.768\nTa 0.529 0.250 0.232\nAg 0.356 0.000 -0.000\nAg 0.356 0.500 -0.000\nAg 0.791 0.750 0.758\nAg 0.033 0.250 0.242\nSe 0.638 0.750 0.973\nSe 0.665 0.250 0.027\nSe 0.065 0.008 0.756\nSe 0.309 0.508 0.244\nSe 0.844 0.250 0.441\nSe 0.309 0.992 0.244\nSe 0.065 0.492 0.756\nSe 0.403 0.750 0.559"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm5Ga3.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.13), 25.3\u00b0(0.08), 28.0\u00b0(0.12), 30.8\u00b0(0.24), 32.5\u00b0(0.43), 35.7\u00b0(1.0), 37.0\u00b0(0.29), 51.5\u00b0(0.06), 54.4\u00b0(0.1), 55.0\u00b0(0.09), 57.0\u00b0(0.09), 57.9\u00b0(0.19), 58.8\u00b0(0.11), 70.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122091", "output": "8.40 8.40 6.37\n89 89 119\nTm 0.855 0.145 0.500\nTm 0.145 0.855 0.500\nTm 0.815 0.185 0.000\nTm 0.185 0.815 -0.000\nTm 0.506 0.746 0.264\nTm 0.494 0.254 0.736\nTm 0.254 0.494 0.736\nTm 0.746 0.506 0.264\nTm 0.269 0.269 0.227\nTm 0.731 0.731 0.773\nGa 0.908 0.908 0.191\nGa 0.092 0.092 0.809\nGa 0.502 0.099 0.285\nGa 0.498 0.901 0.715\nGa 0.901 0.498 0.715\nGa 0.099 0.502 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Sn.\nThe XRD pattern shows main peaks at: 31.8\u00b0(0.44), 35.7\u00b0(0.92), 39.2\u00b0(1.0), 59.2\u00b0(0.21), 61.7\u00b0(0.48), 66.4\u00b0(0.17), 75.5\u00b0(0.14), 77.8\u00b0(0.17), 79.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191796", "output": "5.63 5.63 5.63\n90 90 90\nZr 0.500 0.250 -0.000\nZr 0.500 0.750 0.000\nZr 0.250 0.000 0.500\nZr 0.750 -0.000 0.500\nZr -0.000 0.500 0.250\nZr 0.000 0.500 0.750\nSn 0.500 0.500 0.500\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiF2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.95), 31.7\u00b0(0.1), 38.1\u00b0(0.52), 39.2\u00b0(0.13), 43.5\u00b0(1.0), 46.5\u00b0(0.42), 48.4\u00b0(0.17), 58.2\u00b0(0.29), 66.2\u00b0(0.05), 68.0\u00b0(0.25), 70.3\u00b0(0.1), 84.3\u00b0(0.11), 84.8\u00b0(0.09), 87.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186402", "output": "5.87 5.87 5.87\n27 27 27\nLi 0.500 0.500 0.500\nNi -0.000 -0.000 -0.000\nF 0.234 0.234 0.234\nF 0.766 0.766 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBPd3.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 42.0\u00b0(0.51), 60.9\u00b0(0.32), 73.0\u00b0(0.37), 76.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15254", "output": "4.30 4.30 4.30\n90 90 90\nHo 0.000 0.000 0.000\nB 0.500 0.500 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLaMoO5.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.51), 18.9\u00b0(0.69), 24.4\u00b0(0.36), 30.8\u00b0(0.43), 31.3\u00b0(1.0), 36.4\u00b0(0.17), 37.3\u00b0(0.08), 38.4\u00b0(0.16), 40.5\u00b0(0.1), 44.2\u00b0(0.34), 45.7\u00b0(0.17), 46.4\u00b0(0.1), 51.1\u00b0(0.11), 55.1\u00b0(0.38), 56.1\u00b0(0.26), 58.5\u00b0(0.08), 64.2\u00b0(0.1), 65.4\u00b0(0.14), 73.2\u00b0(0.1), 89.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176149", "output": "5.80 5.80 7.94\n90 90 90\nK 0.250 0.750 0.000\nK 0.750 0.250 0.000\nLa 0.750 0.250 0.500\nLa 0.250 0.750 0.500\nMo 0.750 0.750 0.748\nMo 0.250 0.250 0.252\nO 0.750 0.750 0.970\nO 0.250 0.250 0.030\nO 0.529 0.971 0.679\nO 0.971 0.529 0.679\nO 0.471 0.029 0.321\nO 0.971 0.971 0.679\nO 0.529 0.529 0.679\nO 0.471 0.471 0.321\nO 0.029 0.471 0.321\nO 0.029 0.029 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeOF.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.51), 19.8\u00b0(0.41), 23.3\u00b0(0.6), 27.3\u00b0(0.39), 28.1\u00b0(0.24), 31.5\u00b0(0.4), 33.9\u00b0(0.27), 36.9\u00b0(0.46), 40.5\u00b0(0.14), 43.0\u00b0(0.12), 44.6\u00b0(0.12), 45.2\u00b0(0.12), 47.0\u00b0(0.11), 47.7\u00b0(0.1), 49.2\u00b0(0.19), 50.0\u00b0(0.21), 55.6\u00b0(0.11), 60.3\u00b0(0.12), 65.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118332", "output": "6.35 6.35 4.76\n90 90 90\nTe 0.029 0.352 0.000\nO -0.077 -0.073 0.000\nF 0.261 -0.041 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy6CoTe2.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 32.9\u00b0(0.71), 33.9\u00b0(0.63), 37.4\u00b0(0.27), 40.4\u00b0(0.28), 46.7\u00b0(0.18), 51.4\u00b0(0.2), 58.3\u00b0(0.29), 60.9\u00b0(0.25), 61.3\u00b0(0.12), 63.8\u00b0(0.15), 77.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89946", "output": "3.89 8.32 8.32\n120 90 90\nDy 0.500 0.600 -0.000\nDy 0.500 0.400 0.400\nDy 0.500 1.000 0.600\nDy 0.000 0.235 0.000\nDy 0.000 0.765 0.765\nDy 0.000 1.000 0.235\nCo 0.500 0.000 0.000\nTe 0.000 0.333 0.667\nTe 0.000 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdOsO3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.13), 32.1\u00b0(1.0), 46.1\u00b0(0.31), 51.9\u00b0(0.06), 57.3\u00b0(0.43), 67.3\u00b0(0.17), 76.5\u00b0(0.19), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36620", "output": "3.94 3.94 3.94\n90 90 90\nCd 0.000 0.000 0.000\nOs 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AuF6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.77), 19.5\u00b0(0.57), 27.7\u00b0(1.0), 32.6\u00b0(0.37), 39.5\u00b0(0.49), 44.4\u00b0(0.1), 48.9\u00b0(0.44), 57.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108576", "output": "6.45 6.45 6.45\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.767 0.233 0.233\nF 0.233 0.233 0.767\nF 0.233 0.767 0.767\nF 0.233 0.767 0.233\nF 0.767 0.233 0.767\nF 0.767 0.767 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCoOs2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.57), 35.9\u00b0(0.7), 42.7\u00b0(0.18), 43.8\u00b0(1.0), 47.2\u00b0(0.44), 49.4\u00b0(0.1), 58.1\u00b0(0.07), 65.5\u00b0(0.21), 68.9\u00b0(0.13), 78.0\u00b0(0.13), 80.2\u00b0(0.14), 84.1\u00b0(0.14), 84.6\u00b0(0.11), 85.3\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70825", "output": "2.72 2.72 6.35\n90 90 90\nBe 0.000 0.000 0.521\nCo 0.500 0.500 0.711\nOs 0.000 0.000 0.987\nOs 0.500 0.500 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.11), 26.4\u00b0(0.4), 28.3\u00b0(0.47), 30.8\u00b0(0.31), 31.6\u00b0(1.0), 33.3\u00b0(0.35), 34.9\u00b0(0.23), 36.1\u00b0(0.36), 37.8\u00b0(0.36), 40.5\u00b0(0.16), 41.4\u00b0(0.1), 42.7\u00b0(0.14), 44.0\u00b0(0.24), 45.2\u00b0(0.1), 45.9\u00b0(0.2), 46.5\u00b0(0.24), 52.1\u00b0(0.24), 62.9\u00b0(0.13), 74.3\u00b0(0.07), 76.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53634", "output": "4.77 7.05 7.05\n90 86 90\nAg 0.447 0.748 0.512\nAg 0.573 0.705 0.916\nAg 0.427 0.205 0.084\nAg 0.553 0.248 0.488\nAg 0.060 0.550 0.111\nAg 0.940 0.050 0.889\nS 0.550 0.518 0.230\nS 0.450 0.018 0.770\nI -0.004 0.978 0.311\nI 0.004 0.478 0.689"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Nb.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.24), 19.7\u00b0(0.06), 35.0\u00b0(0.1), 38.0\u00b0(0.22), 39.2\u00b0(1.0), 40.1\u00b0(0.24), 56.4\u00b0(0.13), 69.5\u00b0(0.1), 70.4\u00b0(0.06), 71.8\u00b0(0.08), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111334", "output": "2.87 2.87 9.00\n90 90 111\nTi 0.178 0.822 0.000\nTi 0.782 0.218 0.753\nTi 0.782 0.218 0.247\nNb 0.259 0.741 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2RhAu.\nThe XRD pattern shows main peaks at: 37.2\u00b0(1.0), 53.6\u00b0(0.18), 67.0\u00b0(0.38), 79.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110060", "output": "4.84 4.84 4.84\n60 60 60\nYb 0.250 0.250 0.250\nYb 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2MnCo.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.3), 40.7\u00b0(1.0), 50.4\u00b0(0.09), 58.9\u00b0(0.16), 74.1\u00b0(0.33), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109045", "output": "4.43 4.43 4.43\n60 59 59\nHf 0.250 0.250 0.250\nHf 0.750 0.750 0.750\nMn 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Ti3O12.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.15), 25.1\u00b0(0.17), 30.2\u00b0(1.0), 32.0\u00b0(0.75), 37.8\u00b0(0.08), 41.1\u00b0(0.19), 44.6\u00b0(0.54), 52.4\u00b0(0.18), 56.0\u00b0(0.35), 57.1\u00b0(0.2), 62.8\u00b0(0.08), 67.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154943", "output": "9.31 5.59 5.59\n59 72 72\nLa 0.137 0.287 0.288\nLa 0.863 0.712 0.713\nLa 0.598 0.133 0.135\nLa 0.402 0.865 0.867\nTi 0.726 0.424 0.425\nTi 0.274 0.574 0.576\nTi -0.000 0.999 0.001\nO 0.876 0.147 0.709\nO 0.876 0.708 0.269\nO 0.124 0.291 0.733\nO 0.632 0.694 0.116\nO 0.632 0.114 0.559\nO 0.632 0.557 0.695\nO 0.368 0.305 0.886\nO 0.368 0.884 0.443\nO 0.368 0.441 0.306\nO 0.124 0.852 0.292\nO 0.124 0.731 0.853\nO 0.876 0.267 0.148"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeAsF.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.85), 21.4\u00b0(0.07), 25.4\u00b0(0.1), 31.6\u00b0(1.0), 32.7\u00b0(0.06), 39.4\u00b0(0.69), 46.8\u00b0(0.49), 48.2\u00b0(0.09), 49.9\u00b0(0.14), 55.6\u00b0(0.35), 57.6\u00b0(0.34), 68.4\u00b0(0.15), 77.3\u00b0(0.07), 81.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91586", "output": "3.88 3.88 8.30\n90 90 89\nCa 0.750 0.250 0.158\nCa 0.250 0.750 0.842\nFe 0.750 0.750 0.500\nFe 0.250 0.250 0.500\nAs 0.750 0.250 0.655\nAs 0.250 0.750 0.345\nF 0.750 0.750 -0.000\nF 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Te4Br10O.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.15), 14.6\u00b0(0.23), 15.2\u00b0(0.4), 16.7\u00b0(0.46), 19.1\u00b0(0.16), 21.0\u00b0(0.59), 22.6\u00b0(0.19), 23.0\u00b0(0.21), 23.9\u00b0(0.18), 26.7\u00b0(0.33), 27.0\u00b0(0.5), 29.9\u00b0(0.38), 31.4\u00b0(1.0), 32.0\u00b0(0.32), 33.2\u00b0(0.51), 34.2\u00b0(0.16), 38.0\u00b0(0.15), 40.0\u00b0(0.24), 40.9\u00b0(0.21), 48.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31871", "output": "6.94 8.79 9.22\n82 86 73\nTa 0.509 0.644 0.634\nTa 0.491 0.356 0.366\nTe 0.921 0.805 0.005\nTe 0.821 0.098 0.838\nTe 0.079 0.195 0.995\nTe 0.179 0.902 0.162\nBr 0.160 0.805 0.574\nBr 0.375 0.475 0.840\nBr 0.840 0.195 0.426\nBr 0.866 0.479 0.710\nBr 0.625 0.525 0.160\nBr 0.480 0.157 0.179\nBr 0.520 0.843 0.821\nBr 0.336 0.197 0.559\nBr 0.664 0.803 0.441\nBr 0.134 0.521 0.290\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScPd2Pt.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.21), 31.6\u00b0(0.17), 39.0\u00b0(1.0), 45.3\u00b0(0.45), 51.1\u00b0(0.09), 56.3\u00b0(0.07), 66.1\u00b0(0.29), 79.5\u00b0(0.34), 83.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189378", "output": "4.00 4.00 4.00\n90 90 90\nSc 0.000 0.000 0.000\nPd 0.500 0.000 0.500\nPd 0.500 0.500 0.000\nPt 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTi2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.59), 29.7\u00b0(0.13), 35.0\u00b0(1.0), 42.6\u00b0(0.59), 56.3\u00b0(0.33), 61.8\u00b0(0.64), 77.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169216", "output": "6.01 6.01 6.01\n120 120 90\nMg 0.375 0.625 0.750\nMg 0.625 0.375 0.250\nTi -0.000 -0.000 0.500\nTi -0.000 0.500 -0.000\nTi 0.500 -0.000 0.500\nTi -0.000 -0.000 -0.000\nO 0.758 0.774 0.516\nO 0.758 0.242 0.984\nO 0.226 0.242 0.984\nO 0.242 0.226 0.484\nO 0.242 0.758 0.484\nO 0.242 0.758 0.016\nO 0.758 0.242 0.516\nO 0.774 0.758 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmErTl2.\nThe XRD pattern shows main peaks at: 33.4\u00b0(1.0), 48.0\u00b0(0.19), 59.8\u00b0(0.36), 70.2\u00b0(0.12), 80.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37253", "output": "5.36 5.36 5.36\n60 60 60\nSm 0.750 0.750 0.750\nEr 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbRe.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.66), 27.5\u00b0(0.34), 37.2\u00b0(0.26), 39.8\u00b0(1.0), 41.8\u00b0(0.18), 46.8\u00b0(0.51), 57.1\u00b0(0.2), 67.0\u00b0(0.17), 68.7\u00b0(0.07), 69.8\u00b0(0.22), 73.9\u00b0(0.12), 80.8\u00b0(0.14), 82.1\u00b0(0.16), 84.8\u00b0(0.07), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68916", "output": "2.79 2.79 6.49\n90 90 120\nBe 0.000 0.000 0.016\nNb 0.667 0.333 0.679\nRe 0.333 0.667 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMgS3.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.06), 15.6\u00b0(0.07), 16.4\u00b0(1.0), 23.2\u00b0(0.1), 26.0\u00b0(0.16), 27.6\u00b0(0.08), 28.6\u00b0(0.49), 30.3\u00b0(0.22), 31.5\u00b0(0.14), 33.2\u00b0(0.06), 34.7\u00b0(0.24), 35.2\u00b0(0.17), 36.3\u00b0(0.16), 37.5\u00b0(0.09), 40.8\u00b0(0.15), 41.8\u00b0(0.15), 44.6\u00b0(0.19), 45.5\u00b0(0.07), 50.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99514", "output": "6.63 6.63 6.79\n73 73 109\nCe 0.802 0.802 0.257\nCe 0.198 0.198 0.743\nMg 0.326 0.674 0.000\nMg 0.674 0.326 -0.000\nS 0.244 0.935 0.186\nS 0.756 0.065 0.814\nS 0.065 0.756 0.814\nS 0.935 0.244 0.186\nS 0.561 0.561 0.713\nS 0.439 0.439 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlF4.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.55), 23.8\u00b0(0.06), 25.1\u00b0(0.57), 29.2\u00b0(1.0), 30.4\u00b0(0.39), 42.7\u00b0(0.28), 46.1\u00b0(0.19), 48.6\u00b0(0.07), 49.4\u00b0(0.1), 50.0\u00b0(0.43), 50.3\u00b0(0.43), 52.6\u00b0(0.48), 57.9\u00b0(0.16), 58.9\u00b0(0.22), 71.4\u00b0(0.12), 73.6\u00b0(0.21), 79.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112467", "output": "7.71 7.71 5.28\n90 90 152\nNa 0.694 0.306 0.750\nNa 0.306 0.694 0.250\nAl 0.914 0.086 0.750\nAl 0.086 0.914 0.250\nF 0.829 0.171 0.512\nF 0.171 0.829 0.488\nF 0.829 0.171 0.988\nF 0.171 0.829 0.012\nF 0.000 0.000 0.000\nF 0.000 0.000 0.500\nF 0.419 0.581 0.750\nF 0.581 0.419 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPrHg2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.06), 23.4\u00b0(0.15), 33.4\u00b0(1.0), 41.2\u00b0(0.05), 47.9\u00b0(0.18), 54.0\u00b0(0.08), 59.7\u00b0(0.35), 70.1\u00b0(0.12), 79.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40319", "output": "5.37 5.37 5.37\n60 60 60\nCa 0.250 0.250 0.250\nPr 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2BeGa.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.11), 23.4\u00b0(0.06), 29.3\u00b0(0.08), 31.7\u00b0(0.57), 35.4\u00b0(0.26), 37.9\u00b0(1.0), 42.0\u00b0(0.48), 47.9\u00b0(0.05), 56.1\u00b0(0.26), 60.8\u00b0(0.15), 65.5\u00b0(0.08), 69.1\u00b0(0.17), 70.2\u00b0(0.11), 72.4\u00b0(0.12), 73.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70788", "output": "3.04 3.04 7.60\n90 90 90\nZr 0.000 0.000 0.972\nZr 0.500 0.500 0.293\nBe 0.000 0.000 0.536\nGa 0.500 0.500 0.699"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNdS2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.77), 31.2\u00b0(1.0), 44.7\u00b0(0.7), 52.9\u00b0(0.38), 55.5\u00b0(0.24), 65.0\u00b0(0.12), 73.8\u00b0(0.31), 82.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105530", "output": "7.03 7.03 7.03\n33 33 33\nCe 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nS 0.251 0.251 0.251\nS 0.749 0.749 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeO3.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.05), 34.2\u00b0(1.0), 34.8\u00b0(0.2), 40.1\u00b0(0.05), 43.8\u00b0(0.06), 48.6\u00b0(0.13), 49.6\u00b0(0.2), 57.0\u00b0(0.07), 61.2\u00b0(0.24), 62.0\u00b0(0.24), 72.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55791", "output": "5.15 5.24 7.49\n90 90 90\nTi 0.500 0.000 0.000\nTi 0.000 0.500 0.000\nTi 0.000 0.500 0.500\nTi 0.500 0.000 0.500\nFe 0.992 0.956 0.750\nFe 0.492 0.544 0.250\nFe 0.508 0.456 0.750\nFe 0.008 0.044 0.250\nO 0.169 0.176 0.937\nO 0.669 0.324 0.063\nO 0.331 0.676 0.563\nO 0.382 0.928 0.250\nO 0.618 0.072 0.750\nO 0.169 0.176 0.563\nO 0.331 0.676 0.937\nO 0.831 0.824 0.063\nO 0.882 0.572 0.750\nO 0.831 0.824 0.437\nO 0.118 0.428 0.250\nO 0.669 0.324 0.437"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be8Ru.\nThe XRD pattern shows main peaks at: 8.0\u00b0(0.58), 16.1\u00b0(0.6), 24.3\u00b0(0.2), 24.7\u00b0(1.0), 26.0\u00b0(0.19), 29.6\u00b0(0.6), 34.9\u00b0(0.62), 41.0\u00b0(0.07), 43.5\u00b0(0.3), 46.7\u00b0(0.21), 48.5\u00b0(0.45), 50.5\u00b0(0.35), 53.5\u00b0(0.2), 57.0\u00b0(0.06), 61.3\u00b0(0.16), 67.2\u00b0(0.06), 69.0\u00b0(0.1), 71.4\u00b0(0.09), 74.3\u00b0(0.14), 83.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121635", "output": "4.16 4.16 11.00\n90 90 120\nBe 0.667 0.333 0.656\nBe 0.000 0.000 0.372\nBe 0.000 0.000 0.628\nBe 0.667 0.333 0.000\nBe 0.007 0.504 0.500\nBe 0.496 0.993 0.500\nBe 0.496 0.504 0.500\nBe 0.333 0.667 0.097\nBe 0.333 0.667 0.903\nBe 0.333 0.167 0.182\nBe 0.833 0.667 0.182\nBe 0.833 0.167 0.182\nBe 0.333 0.167 0.818\nBe 0.833 0.667 0.818\nBe 0.833 0.167 0.818\nBe 0.667 0.333 0.344\nRu 0.333 0.667 0.694\nRu 0.333 0.667 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiH3Pd.\nThe XRD pattern shows main peaks at: 25.4\u00b0(1.0), 36.2\u00b0(0.82), 44.8\u00b0(0.25), 52.2\u00b0(0.17), 58.9\u00b0(0.36), 65.2\u00b0(0.31), 76.9\u00b0(0.1), 82.6\u00b0(0.16), 88.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189956", "output": "3.51 3.51 3.51\n90 90 90\nH 0.000 0.500 0.000\nH 0.000 0.000 0.500\nH 0.500 0.000 0.000\nPd 0.000 0.000 0.000\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlBi.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.41), 29.4\u00b0(1.0), 30.7\u00b0(0.3), 44.0\u00b0(0.19), 46.8\u00b0(0.4), 51.2\u00b0(0.34), 57.8\u00b0(0.09), 60.1\u00b0(0.15), 60.9\u00b0(0.13), 69.7\u00b0(0.1), 71.9\u00b0(0.24), 75.3\u00b0(0.05), 82.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64676", "output": "7.14 7.14 7.14\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nTl 0.000 0.000 0.000\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCo.\nThe XRD pattern shows main peaks at: 45.3\u00b0(1.0), 66.0\u00b0(0.14), 83.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20576", "output": "2.83 2.83 2.83\n90 90 90\nFe 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrGa3P4.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 32.7\u00b0(0.12), 46.9\u00b0(0.57), 55.6\u00b0(0.41), 68.4\u00b0(0.09), 75.6\u00b0(0.16), 87.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37972", "output": "5.48 5.48 5.48\n90 90 90\nCr 0.000 0.000 0.000\nGa 0.000 0.500 0.500\nGa 0.500 0.000 0.500\nGa 0.500 0.500 0.000\nP 0.246 0.246 0.246\nP 0.754 0.754 0.246\nP 0.246 0.754 0.754\nP 0.754 0.246 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFe.\nThe XRD pattern shows main peaks at: 43.5\u00b0(1.0), 63.1\u00b0(0.15), 79.8\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78412", "output": "2.95 2.95 2.95\n90 90 90\nTi 0.500 0.500 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaClO3.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.24), 12.9\u00b0(0.24), 18.2\u00b0(0.9), 22.3\u00b0(0.6), 25.9\u00b0(0.86), 26.9\u00b0(0.26), 27.5\u00b0(0.34), 30.5\u00b0(0.24), 30.8\u00b0(0.5), 31.7\u00b0(1.0), 32.5\u00b0(0.29), 33.1\u00b0(0.68), 35.7\u00b0(0.23), 36.2\u00b0(0.88), 36.9\u00b0(0.56), 37.3\u00b0(0.86), 37.7\u00b0(0.35), 38.1\u00b0(0.54), 39.3\u00b0(0.75), 40.8\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-98317", "output": "7.45 7.04 7.72\n99 81 98\nNa 0.590 0.509 0.090\nNa 0.574 0.890 0.465\nNa 0.089 0.408 0.590\nNa 0.956 0.902 0.117\nCl 0.962 0.539 0.924\nCl 0.434 0.494 0.436\nCl 0.926 0.054 0.468\nCl 0.605 0.894 0.121\nO 0.310 0.824 0.853\nO 0.198 0.754 0.224\nO 0.786 0.626 0.631\nO 0.316 0.907 0.720\nO 0.713 0.769 0.711\nO -0.082 0.424 0.309\nO 0.154 0.200 0.026\nO 0.653 0.175 0.799\nO 0.554 0.300 0.787\nO 0.297 0.233 0.096\nO 0.184 0.763 0.388\nO 0.781 0.335 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca7Tl3N2.\nThe XRD pattern shows main peaks at: 7.2\u00b0(0.08), 14.4\u00b0(0.14), 18.4\u00b0(0.32), 23.4\u00b0(0.15), 25.6\u00b0(0.27), 26.1\u00b0(0.15), 31.7\u00b0(1.0), 36.6\u00b0(0.35), 37.2\u00b0(0.18), 41.2\u00b0(0.13), 42.2\u00b0(0.08), 43.9\u00b0(0.06), 45.7\u00b0(0.12), 53.2\u00b0(0.22), 62.8\u00b0(0.14), 63.7\u00b0(0.12), 87.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151072", "output": "12.54 12.54 4.83\n90 90 157\nCa 0.099 0.901 0.500\nCa 0.901 0.099 0.500\nCa 0.197 0.803 0.000\nCa 0.803 0.197 0.000\nCa 0.400 0.600 0.000\nCa 0.600 0.400 0.000\nCa 0.000 0.000 0.000\nTl 0.295 0.705 0.500\nTl 0.705 0.295 0.500\nTl 0.500 0.500 0.500\nN 0.103 0.897 0.000\nN 0.897 0.103 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiSe.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.11), 32.7\u00b0(0.97), 44.6\u00b0(1.0), 49.3\u00b0(0.72), 60.2\u00b0(0.16), 60.5\u00b0(0.16), 68.6\u00b0(0.25), 71.7\u00b0(0.07), 81.7\u00b0(0.14), 89.1\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18928", "output": "3.70 3.70 5.26\n90 90 119\nNi 0.000 0.000 0.000\nNi 0.000 0.000 0.500\nSe 0.333 0.667 0.750\nSe 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePu7.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 39.8\u00b0(0.54), 48.4\u00b0(0.3), 51.3\u00b0(0.13), 54.9\u00b0(0.19), 57.2\u00b0(0.18), 60.2\u00b0(0.16), 63.4\u00b0(0.06), 67.2\u00b0(0.11), 73.2\u00b0(0.09), 83.0\u00b0(0.17), 85.8\u00b0(0.06), 89.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129947", "output": "3.61 5.87 7.13\n90 90 90\nCe 0.000 0.000 0.500\nPu 0.724 0.268 0.239\nPu 0.000 0.500 0.000\nPu 0.724 0.732 0.761\nPu 0.500 0.000 0.000\nPu 0.276 0.268 0.761\nPu 0.500 0.500 0.500\nPu 0.276 0.732 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.2\u00b0(0.17), 13.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28769", "output": "3.25 3.25 34.00\n90 90 119\nMo 0.333 0.667 0.089\nMo 0.667 0.333 0.284\nW 0.333 0.667 0.474\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.334\nSe 0.666 0.333 0.039\nSe 0.666 0.333 0.139\nSe 0.333 0.667 0.234\nS 0.334 0.667 0.702\nS 0.667 0.333 0.428\nS 0.667 0.333 0.519\nS 0.334 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbInF2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.05), 28.0\u00b0(1.0), 30.1\u00b0(0.33), 33.6\u00b0(0.57), 45.7\u00b0(0.4), 48.2\u00b0(0.22), 52.1\u00b0(0.23), 56.6\u00b0(0.25), 57.9\u00b0(0.18), 70.5\u00b0(0.06), 72.9\u00b0(0.07), 73.7\u00b0(0.17), 77.5\u00b0(0.06), 78.5\u00b0(0.08), 80.4\u00b0(0.09), 82.6\u00b0(0.05), 85.7\u00b0(0.06), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118276", "output": "3.78 3.78 5.94\n90 90 90\nRb 0.500 0.500 0.535\nIn 0.000 0.000 0.014\nF 0.000 0.000 0.390\nF 0.500 0.500 0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Co3Ge5.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 30.5\u00b0(0.07), 31.1\u00b0(0.1), 35.1\u00b0(0.23), 35.9\u00b0(1.0), 36.9\u00b0(0.26), 37.3\u00b0(0.11), 40.9\u00b0(0.05), 41.8\u00b0(0.05), 44.1\u00b0(0.5), 52.0\u00b0(0.09), 52.9\u00b0(0.06), 57.2\u00b0(0.06), 58.4\u00b0(0.05), 59.0\u00b0(0.06), 59.8\u00b0(0.05), 64.9\u00b0(0.1), 66.4\u00b0(0.05), 75.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176898", "output": "8.07 8.07 5.75\n70 109 86\nDy 0.594 0.128 0.732\nDy 0.128 0.594 0.768\nDy 0.872 0.406 0.232\nDy 0.406 0.872 0.268\nCo 0.995 0.995 0.750\nCo 0.005 0.005 0.250\nCo 0.741 0.539 0.619\nCo 0.461 0.259 0.119\nCo 0.259 0.461 0.381\nCo 0.539 0.741 0.881\nGe 0.492 0.492 0.750\nGe 0.508 0.508 0.250\nGe 0.230 0.230 0.750\nGe 0.770 0.770 0.250\nGe 0.924 0.260 0.827\nGe 0.260 0.924 0.673\nGe 0.217 0.217 0.250\nGe 0.783 0.783 0.750\nGe 0.740 0.076 0.327\nGe 0.076 0.740 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSBr.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.77), 17.2\u00b0(0.09), 28.8\u00b0(0.43), 34.8\u00b0(1.0), 38.1\u00b0(0.44), 43.0\u00b0(0.17), 45.8\u00b0(0.2), 50.1\u00b0(0.65), 62.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122108", "output": "7.28 7.28 7.28\n60 60 60\nNb 0.352 0.352 0.352\nNb 0.352 0.352 0.945\nNb 0.352 0.945 0.352\nNb 0.945 0.352 0.352\nS 0.119 0.119 0.119\nS 0.119 0.119 0.643\nS 0.119 0.643 0.119\nS 0.643 0.119 0.119\nBr 0.623 0.623 0.623\nBr 0.623 0.623 0.130\nBr 0.623 0.130 0.623\nBr 0.130 0.623 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaVS2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.51), 29.0\u00b0(0.19), 32.1\u00b0(0.51), 40.0\u00b0(1.0), 50.9\u00b0(0.16), 51.4\u00b0(0.39), 55.5\u00b0(0.05), 63.8\u00b0(0.12), 67.0\u00b0(0.14), 89.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37158", "output": "3.56 3.56 6.62\n90 90 119\nNa -0.000 -0.000 0.500\nV 0.000 0.000 0.000\nS 0.667 0.333 0.795\nS 0.333 0.667 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyIn.\nThe XRD pattern shows main peaks at: 33.9\u00b0(1.0), 48.7\u00b0(0.18), 60.7\u00b0(0.37), 71.4\u00b0(0.11), 81.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14882", "output": "3.74 3.74 3.74\n90 90 90\nDy 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlI2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.16), 24.9\u00b0(1.0), 28.5\u00b0(0.38), 32.3\u00b0(0.2), 33.3\u00b0(0.1), 36.3\u00b0(0.36), 38.4\u00b0(0.16), 40.1\u00b0(0.34), 46.9\u00b0(0.08), 48.5\u00b0(0.17), 51.1\u00b0(0.11), 53.3\u00b0(0.07), 56.8\u00b0(0.08), 57.5\u00b0(0.05), 61.7\u00b0(0.08), 62.4\u00b0(0.08), 67.6\u00b0(0.06), 68.1\u00b0(0.06), 70.6\u00b0(0.05), 72.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185421", "output": "6.83 4.55 4.55\n118 98 81\nTl 0.962 0.989 0.079\nI 0.259 0.641 0.427\nI 0.665 0.337 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Mn3Ga2Si.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.19), 25.8\u00b0(0.16), 29.9\u00b0(0.31), 33.8\u00b0(0.85), 37.1\u00b0(1.0), 40.0\u00b0(0.35), 43.6\u00b0(0.27), 45.7\u00b0(0.14), 53.8\u00b0(0.13), 55.5\u00b0(0.18), 60.2\u00b0(0.32), 60.6\u00b0(0.22), 72.7\u00b0(0.15), 73.1\u00b0(0.16), 73.8\u00b0(0.08), 75.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110594", "output": "6.89 6.89 4.15\n90 90 120\nDy 0.003 0.424 0.500\nDy 0.576 0.579 0.500\nDy 0.421 0.997 0.500\nMn 0.011 0.777 0.000\nMn 0.223 0.234 0.000\nMn 0.766 0.989 0.000\nGa 0.000 0.000 0.500\nGa 0.667 0.333 0.000\nSi 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2InHgI6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.91), 25.7\u00b0(0.43), 29.7\u00b0(1.0), 33.3\u00b0(0.51), 42.6\u00b0(0.75), 45.3\u00b0(0.28), 50.4\u00b0(0.15), 52.8\u00b0(0.28), 61.8\u00b0(0.12), 63.9\u00b0(0.09), 70.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104506", "output": "8.50 8.50 8.50\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nIn 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nI 0.753 0.247 0.247\nI 0.247 0.247 0.753\nI 0.247 0.753 0.753\nI 0.247 0.753 0.247\nI 0.753 0.247 0.753\nI 0.753 0.753 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SiPd.\nThe XRD pattern shows main peaks at: 17.9\u00b0(1.0), 29.3\u00b0(0.38), 34.6\u00b0(0.93), 36.2\u00b0(0.11), 42.0\u00b0(0.46), 45.9\u00b0(0.32), 47.3\u00b0(0.7), 55.6\u00b0(0.07), 56.6\u00b0(0.13), 60.8\u00b0(0.16), 64.0\u00b0(0.17), 68.9\u00b0(0.06), 71.9\u00b0(0.27), 72.9\u00b0(0.06), 80.5\u00b0(0.27), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74728", "output": "3.05 3.05 4.96\n90 90 90\nBe 0.000 0.000 0.013\nBe 0.500 0.500 0.228\nSi 0.500 0.500 0.769\nPd 0.000 0.000 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2InHg.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 46.9\u00b0(0.18), 58.3\u00b0(0.41), 68.4\u00b0(0.12), 77.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157231", "output": "5.48 5.48 5.48\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nIn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TlHg.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.49), 33.3\u00b0(1.0), 41.1\u00b0(0.16), 47.8\u00b0(0.18), 53.9\u00b0(0.23), 59.5\u00b0(0.37), 69.9\u00b0(0.11), 79.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105125", "output": "5.38 5.38 5.38\n60 60 60\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTa2N3.\nThe XRD pattern shows main peaks at: 34.1\u00b0(1.0), 35.9\u00b0(0.73), 46.0\u00b0(0.12), 50.4\u00b0(0.38), 61.1\u00b0(0.19), 62.2\u00b0(0.3), 71.8\u00b0(0.13), 72.8\u00b0(0.22), 83.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93713", "output": "5.26 5.26 2.99\n90 90 120\nHf 0.000 0.000 0.000\nTa 0.667 0.333 0.500\nTa 0.333 0.667 0.500\nN 0.500 0.500 0.000\nN 0.500 0.000 0.000\nN 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg12.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.42), 17.2\u00b0(0.34), 24.5\u00b0(0.55), 27.7\u00b0(0.25), 29.8\u00b0(0.16), 30.3\u00b0(0.47), 34.7\u00b0(0.6), 35.2\u00b0(1.0), 37.5\u00b0(0.09), 45.4\u00b0(0.09), 52.4\u00b0(0.09), 61.8\u00b0(0.06), 62.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169519", "output": "6.00 7.80 7.80\n81 67 67\nLa 0.000 -0.000 0.000\nMg 0.000 -0.000 0.500\nMg 0.500 -0.000 0.500\nMg 0.500 0.500 0.000\nMg 0.000 0.500 0.000\nMg -0.000 0.350 0.650\nMg 0.000 0.650 0.350\nMg 0.650 0.350 0.350\nMg 0.350 0.650 0.650\nMg 0.500 0.786 0.214\nMg 0.500 0.214 0.786\nMg 0.714 0.786 0.786\nMg 0.286 0.214 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAs.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 46.9\u00b0(0.71), 58.3\u00b0(0.22), 68.5\u00b0(0.11), 78.0\u00b0(0.31), 87.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15864", "output": "3.87 3.87 3.87\n59 59 59\nZr 0.500 0.500 0.500\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4BiPb3O12.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.1), 29.1\u00b0(1.0), 41.4\u00b0(0.25), 51.1\u00b0(0.19), 51.6\u00b0(0.3), 60.2\u00b0(0.15), 68.0\u00b0(0.09), 82.3\u00b0(0.06), 83.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140475", "output": "6.13 6.21 8.66\n90 90 90\nBa 0.000 0.504 0.753\nBa 0.500 0.006 0.246\nBa 0.500 0.994 0.754\nBa 0.000 0.496 0.247\nBi 0.500 0.500 0.500\nPb 0.000 -0.000 0.500\nPb 0.500 0.500 0.000\nPb 0.000 0.000 0.000\nO 0.748 0.253 0.463\nO 0.251 0.749 0.964\nO 0.749 0.251 0.036\nO 0.252 0.747 0.537\nO 0.749 0.749 0.964\nO 0.500 0.567 0.253\nO 0.000 0.934 0.250\nO 0.500 0.433 0.747\nO 0.251 0.251 0.036\nO 0.000 0.066 0.750\nO 0.252 0.253 0.463\nO 0.748 0.747 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFeGe2.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.12), 30.6\u00b0(0.11), 32.6\u00b0(0.06), 34.4\u00b0(1.0), 39.1\u00b0(0.3), 42.8\u00b0(0.32), 43.5\u00b0(0.31), 49.4\u00b0(0.12), 54.7\u00b0(0.14), 56.2\u00b0(0.13), 59.9\u00b0(0.16), 62.7\u00b0(0.2), 67.7\u00b0(0.07), 71.9\u00b0(0.1), 73.0\u00b0(0.11), 74.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90611", "output": "4.22 4.16 8.51\n104 90 90\nY 0.750 0.108 0.217\nY 0.250 0.892 0.783\nFe 0.750 0.318 0.635\nFe 0.250 0.682 0.365\nGe 0.750 0.454 0.909\nGe 0.250 0.546 0.091\nGe 0.750 0.749 0.498\nGe 0.250 0.251 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgHO2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.79), 24.1\u00b0(0.62), 28.0\u00b0(1.0), 28.4\u00b0(0.73), 34.2\u00b0(0.96), 37.5\u00b0(0.45), 44.3\u00b0(0.18), 45.1\u00b0(0.19), 48.8\u00b0(0.14), 49.4\u00b0(0.17), 51.0\u00b0(0.26), 51.8\u00b0(0.19), 52.4\u00b0(0.18), 55.1\u00b0(0.24), 55.6\u00b0(0.23), 57.9\u00b0(0.29), 63.5\u00b0(0.08), 64.4\u00b0(0.07), 73.1\u00b0(0.09), 74.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30505", "output": "3.49 5.55 5.56\n83 70 71\nAg 0.842 0.172 0.998\nAg 0.843 0.674 0.497\nH 0.274 0.700 0.024\nH 0.832 0.644 0.968\nO 0.966 0.797 0.121\nO 0.186 0.231 0.375\nO 0.726 0.547 0.871\nO 0.184 0.051 0.556"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBe2Te.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.84), 29.5\u00b0(0.78), 37.1\u00b0(1.0), 42.3\u00b0(0.36), 44.9\u00b0(0.16), 48.2\u00b0(0.39), 54.7\u00b0(0.29), 61.3\u00b0(0.13), 63.4\u00b0(0.22), 66.0\u00b0(0.16), 69.5\u00b0(0.14), 73.9\u00b0(0.29), 77.7\u00b0(0.13), 79.1\u00b0(0.11), 85.2\u00b0(0.08), 86.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67821", "output": "4.28 4.28 4.04\n90 90 90\nY 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Mg.\nThe XRD pattern shows main peaks at: 5.0\u00b0(1.0), 10.1\u00b0(0.11), 25.4\u00b0(0.07), 32.7\u00b0(0.15), 34.3\u00b0(0.12), 36.3\u00b0(0.63), 58.4\u00b0(0.12), 70.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93925", "output": "3.16 3.16 17.50\n90 90 120\nCe 0.333 0.667 0.915\nCe 0.667 0.333 0.742\nCe 0.333 0.667 0.258\nCe 0.667 0.333 0.085\nMg 0.333 0.667 0.575\nMg 0.667 0.333 0.425"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyInCu4.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.07), 35.0\u00b0(0.55), 41.3\u00b0(1.0), 43.3\u00b0(0.22), 62.9\u00b0(0.21), 67.2\u00b0(0.31), 74.1\u00b0(0.22), 84.6\u00b0(0.09), 88.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94336", "output": "5.12 5.12 5.12\n60 60 60\nDy 0.000 0.000 0.000\nIn 0.750 0.750 0.750\nCu 0.874 0.375 0.375\nCu 0.375 0.874 0.375\nCu 0.375 0.375 0.874\nCu 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2InPd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 40.0\u00b0(0.96), 47.2\u00b0(0.5), 57.8\u00b0(0.17), 72.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17934", "output": "4.51 4.51 4.51\n60 60 59\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SiSe.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.65), 25.1\u00b0(0.57), 31.8\u00b0(0.6), 34.3\u00b0(0.33), 38.1\u00b0(0.08), 41.0\u00b0(1.0), 45.7\u00b0(0.34), 47.5\u00b0(0.11), 50.5\u00b0(0.07), 51.6\u00b0(0.11), 52.8\u00b0(0.31), 60.9\u00b0(0.07), 61.9\u00b0(0.2), 66.6\u00b0(0.11), 71.4\u00b0(0.16), 72.4\u00b0(0.11), 75.7\u00b0(0.1), 77.1\u00b0(0.06), 81.2\u00b0(0.27), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71612", "output": "2.81 2.81 7.08\n90 90 90\nBe 0.000 0.000 0.706\nBe 0.000 0.000 0.294\nSi 0.500 0.500 0.500\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrRu2O6.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.29), 23.1\u00b0(0.44), 33.0\u00b0(1.0), 47.3\u00b0(0.38), 58.9\u00b0(0.37), 69.1\u00b0(0.21), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8782", "output": "5.43 5.43 5.43\n90 119 119\nSr -0.001 0.750 0.749\nRu 0.498 0.000 0.498\nRu 0.498 0.500 0.998\nO 0.998 0.267 0.768\nO 0.501 0.770 0.768\nO 0.457 0.250 0.707\nO 0.532 0.750 0.282\nO 0.501 0.233 0.231\nO 0.998 0.730 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2GaAg.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 50.7\u00b0(0.18), 63.2\u00b0(0.34), 74.5\u00b0(0.11), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99393", "output": "5.09 5.09 5.09\n60 60 60\nY 0.750 0.750 0.750\nY 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Zr.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.12), 19.2\u00b0(0.07), 27.3\u00b0(1.0), 32.2\u00b0(0.07), 39.0\u00b0(0.18), 48.3\u00b0(0.39), 56.4\u00b0(0.12), 63.8\u00b0(0.15), 77.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39199", "output": "6.53 6.53 6.53\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nZr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2H2Pt.\nThe XRD pattern shows main peaks at: 17.7\u00b0(1.0), 29.1\u00b0(0.57), 30.4\u00b0(0.54), 35.9\u00b0(0.16), 38.8\u00b0(0.32), 39.8\u00b0(0.28), 40.5\u00b0(0.3), 44.5\u00b0(0.4), 53.9\u00b0(0.12), 54.7\u00b0(0.12), 55.2\u00b0(0.21), 60.2\u00b0(0.11), 63.2\u00b0(0.07), 66.0\u00b0(0.12), 68.1\u00b0(0.1), 70.5\u00b0(0.11), 71.9\u00b0(0.11), 73.9\u00b0(0.1), 83.0\u00b0(0.07), 85.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85699", "output": "5.48 5.48 5.48\n145 147 48\nLi 0.638 0.638 -0.000\nLi 0.362 0.362 -0.000\nH 0.833 0.833 -0.000\nH 0.167 0.167 -0.000\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Te2PbF2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.19), 21.3\u00b0(0.31), 25.7\u00b0(1.0), 27.8\u00b0(0.15), 29.0\u00b0(0.24), 31.8\u00b0(0.36), 32.5\u00b0(0.65), 39.0\u00b0(0.21), 39.7\u00b0(0.43), 42.1\u00b0(0.1), 44.0\u00b0(0.19), 45.5\u00b0(0.1), 46.8\u00b0(0.11), 47.9\u00b0(0.35), 51.8\u00b0(0.21), 56.9\u00b0(0.14), 57.4\u00b0(0.14), 59.3\u00b0(0.13), 63.0\u00b0(0.09), 67.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158012", "output": "4.54 4.54 10.74\n90 90 90\nBa 0.500 -0.000 0.365\nBa -0.000 0.500 0.635\nTe -0.000 0.500 0.204\nTe 0.500 -0.000 0.796\nPb 0.500 0.500 0.000\nF 0.000 0.000 0.500\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er5Ru2.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.51), 31.2\u00b0(0.92), 32.1\u00b0(0.91), 32.5\u00b0(1.0), 33.5\u00b0(0.29), 34.0\u00b0(0.46), 35.6\u00b0(0.44), 36.3\u00b0(0.47), 37.1\u00b0(0.29), 38.3\u00b0(0.46), 40.4\u00b0(0.47), 40.8\u00b0(0.25), 48.2\u00b0(0.24), 53.1\u00b0(0.34), 53.8\u00b0(0.31), 56.4\u00b0(0.27), 57.6\u00b0(0.24), 58.7\u00b0(0.23), 59.4\u00b0(0.24), 60.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152936", "output": "8.33 8.33 7.18\n83 83 44\nEr 0.023 0.792 0.417\nEr 0.208 0.977 0.083\nEr 0.977 0.208 0.583\nEr 0.792 0.023 0.917\nEr 0.359 0.205 0.313\nEr 0.795 0.641 0.187\nEr 0.641 0.795 0.687\nEr 0.205 0.359 0.813\nEr 0.580 0.420 0.250\nEr 0.420 0.580 0.750\nRu 0.176 0.603 0.076\nRu 0.397 0.824 0.424\nRu 0.824 0.397 0.924\nRu 0.603 0.176 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCoGe.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.28), 38.1\u00b0(1.0), 44.2\u00b0(0.52), 58.4\u00b0(0.08), 59.7\u00b0(0.26), 76.1\u00b0(0.2), 77.2\u00b0(0.26), 81.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186230", "output": "4.10 4.10 3.16\n90 90 120\nHf -0.000 -0.000 -0.000\nCo 0.333 0.667 0.500\nGe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U4Ga12Co.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.29), 29.5\u00b0(0.47), 36.3\u00b0(1.0), 42.2\u00b0(0.6), 47.5\u00b0(0.18), 52.3\u00b0(0.14), 61.2\u00b0(0.37), 73.3\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163650", "output": "7.42 7.42 7.42\n109 109 109\nU 1.000 1.000 0.500\nU 0.000 0.500 0.000\nU 0.500 0.500 0.500\nU 0.500 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.282 -0.000 0.282\nGa 0.718 0.718 1.000\nGa -0.000 0.718 0.718\nGa 0.250 0.500 0.750\nGa 0.500 0.750 0.250\nGa 0.250 0.750 0.500\nGa 0.500 0.250 0.750\nGa 1.000 0.282 0.282\nGa 0.750 0.500 0.250\nGa 0.282 0.282 0.000\nGa 0.718 1.000 0.718\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeHO2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 33.7\u00b0(0.35), 35.9\u00b0(0.21), 36.3\u00b0(0.23), 38.0\u00b0(0.67), 40.1\u00b0(0.05), 41.3\u00b0(0.12), 41.7\u00b0(0.11), 46.3\u00b0(0.12), 50.4\u00b0(0.05), 52.3\u00b0(0.05), 54.9\u00b0(0.45), 60.2\u00b0(0.22), 64.1\u00b0(0.09), 68.6\u00b0(0.07), 74.5\u00b0(0.06), 77.3\u00b0(0.05), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54685", "output": "2.90 9.90 4.49\n90 90 90\nFe -0.000 0.617 0.711\nFe 0.000 0.117 0.289\nFe 0.500 0.346 0.760\nFe 0.500 0.846 0.240\nH 0.000 0.360 0.234\nH -0.000 0.860 0.766\nH 0.500 0.584 0.173\nH 0.500 0.084 0.827\nO 0.000 0.289 0.069\nO -0.000 0.789 0.931\nO 0.500 0.678 0.468\nO 0.500 0.178 0.532\nO -0.000 0.440 0.546\nO 0.000 0.940 0.454\nO 0.500 0.548 0.961\nO 0.500 0.048 0.039"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrB2Ru.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.11), 25.7\u00b0(0.37), 30.6\u00b0(0.45), 37.3\u00b0(0.6), 40.5\u00b0(1.0), 43.9\u00b0(0.53), 44.8\u00b0(0.7), 49.0\u00b0(0.31), 51.5\u00b0(0.29), 55.3\u00b0(0.26), 61.2\u00b0(0.07), 64.1\u00b0(0.14), 67.7\u00b0(0.11), 72.4\u00b0(0.15), 73.1\u00b0(0.28), 75.6\u00b0(0.08), 76.5\u00b0(0.08), 81.6\u00b0(0.3), 86.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107352", "output": "2.90 4.31 5.85\n90 90 90\nCr 0.000 0.130 0.684\nCr 0.000 0.870 0.184\nB 0.000 0.654 0.529\nB 0.000 0.346 0.029\nB 0.500 0.869 0.466\nB 0.500 0.131 0.966\nRu 0.500 0.363 0.322\nRu 0.500 0.637 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3Dy.\nThe XRD pattern shows main peaks at: 30.1\u00b0(1.0), 34.8\u00b0(0.49), 50.1\u00b0(0.39), 59.5\u00b0(0.42), 62.5\u00b0(0.13), 73.6\u00b0(0.06), 81.5\u00b0(0.19), 84.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166240", "output": "5.15 5.15 5.15\n90 90 90\nPr -0.000 0.500 0.500\nPr 0.500 -0.000 0.500\nPr 0.500 0.500 -0.000\nDy 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrOs.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.11), 33.2\u00b0(0.34), 39.4\u00b0(1.0), 42.0\u00b0(0.16), 54.5\u00b0(0.17), 59.3\u00b0(0.19), 73.6\u00b0(0.15), 74.9\u00b0(0.15), 75.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123419", "output": "3.12 3.12 4.31\n90 90 119\nZr 0.333 0.667 0.750\nOs 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeW2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.72), 32.3\u00b0(0.67), 40.4\u00b0(0.58), 42.4\u00b0(1.0), 43.4\u00b0(0.23), 47.2\u00b0(0.07), 55.9\u00b0(0.1), 58.4\u00b0(0.18), 60.8\u00b0(0.09), 63.8\u00b0(0.12), 64.5\u00b0(0.07), 68.4\u00b0(0.15), 74.8\u00b0(0.37), 78.3\u00b0(0.07), 78.9\u00b0(0.15), 85.2\u00b0(0.06), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70853", "output": "3.16 3.16 5.78\n90 90 90\nTi 0.500 0.500 0.735\nBe 0.000 0.000 0.491\nW 0.000 0.000 0.008\nW 0.500 0.500 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaH.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 35.6\u00b0(0.44), 37.0\u00b0(0.42), 37.5\u00b0(0.43), 44.4\u00b0(0.46), 45.7\u00b0(0.43), 46.1\u00b0(0.41), 52.9\u00b0(0.14), 64.5\u00b0(0.07), 65.4\u00b0(0.2), 66.4\u00b0(0.15), 68.3\u00b0(0.07), 70.7\u00b0(0.1), 71.6\u00b0(0.1), 74.3\u00b0(0.1), 81.1\u00b0(0.06), 84.6\u00b0(0.07), 85.8\u00b0(0.06), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136650", "output": "6.67 4.41 2.75\n51 113 130\nGa 0.949 0.139 0.898\nGa 0.486 0.676 0.406\nH 0.422 0.111 0.903\nH 0.014 0.703 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCN.\nThe XRD pattern shows main peaks at: 8.9\u00b0(1.0), 16.8\u00b0(0.68), 17.8\u00b0(0.13), 19.0\u00b0(0.76), 23.8\u00b0(0.32), 24.6\u00b0(0.25), 25.4\u00b0(0.36), 26.9\u00b0(0.08), 29.9\u00b0(0.16), 31.8\u00b0(0.19), 33.9\u00b0(0.12), 35.1\u00b0(0.16), 36.2\u00b0(0.17), 38.0\u00b0(0.17), 39.1\u00b0(0.22), 40.1\u00b0(0.1), 42.3\u00b0(0.13), 43.7\u00b0(0.15), 47.2\u00b0(0.13), 53.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138040", "output": "5.29 5.29 9.95\n90 90 90\nAg 0.000 0.000 0.189\nC 0.000 0.000 0.004\nN 0.000 0.000 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGe2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.09), 27.3\u00b0(0.28), 33.0\u00b0(1.0), 35.1\u00b0(0.59), 44.6\u00b0(0.66), 58.0\u00b0(0.26), 64.9\u00b0(0.32), 74.8\u00b0(0.17), 85.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17947", "output": "4.06 4.06 8.71\n103 103 90\nCe 0.875 0.625 0.250\nCe 0.125 0.375 0.750\nGe 0.704 0.954 0.909\nGe 0.454 0.204 0.409\nGe 0.546 0.796 0.591\nGe 0.296 0.046 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPrAg2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.13), 34.2\u00b0(1.0), 40.3\u00b0(0.08), 49.1\u00b0(0.18), 61.2\u00b0(0.36), 72.0\u00b0(0.11), 82.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39962", "output": "5.25 5.25 5.25\n60 60 60\nCa 0.250 0.250 0.250\nPr 0.750 0.750 0.750\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeF3.\nThe XRD pattern shows main peaks at: 15.7\u00b0(1.0), 30.2\u00b0(0.3), 31.6\u00b0(0.32), 48.2\u00b0(0.1), 52.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22628", "output": "6.93 6.93 6.93\n60 60 60\nFe 0.000 0.000 0.500\nFe 0.000 0.000 0.000\nFe 0.000 0.500 -0.000\nFe 0.500 0.000 0.000\nF 0.931 0.931 0.319\nF 0.931 0.319 0.319\nF 0.319 0.931 0.319\nF 0.069 0.681 0.069\nF 0.681 0.069 0.069\nF 0.681 0.681 0.069\nF 0.931 0.319 0.931\nF 0.069 0.069 0.681\nF 0.681 0.069 0.681\nF 0.319 0.319 0.931\nF 0.069 0.681 0.681\nF 0.319 0.931 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoBr2O.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.12), 26.2\u00b0(0.73), 30.3\u00b0(0.05), 33.6\u00b0(1.0), 34.0\u00b0(0.21), 35.4\u00b0(0.24), 38.6\u00b0(0.2), 46.1\u00b0(0.15), 47.2\u00b0(0.52), 50.2\u00b0(0.18), 51.6\u00b0(0.16), 57.5\u00b0(0.17), 60.8\u00b0(0.16), 62.1\u00b0(0.07), 62.9\u00b0(0.32), 70.5\u00b0(0.07), 71.6\u00b0(0.07), 74.8\u00b0(0.1), 82.7\u00b0(0.12), 83.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186074", "output": "6.43 6.43 6.43\n147 147 46\nCo 0.000 0.000 -0.000\nBr 0.645 0.145 0.500\nBr 0.355 0.855 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP.\nThe XRD pattern shows main peaks at: 31.4\u00b0(0.11), 45.0\u00b0(1.0), 65.5\u00b0(0.14), 83.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127349", "output": "2.85 2.85 2.85\n90 90 90\nCr 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Sb.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.11), 22.6\u00b0(0.26), 29.4\u00b0(0.07), 34.8\u00b0(1.0), 36.9\u00b0(0.2), 42.0\u00b0(0.26), 48.3\u00b0(0.07), 57.1\u00b0(0.21), 61.0\u00b0(0.09), 65.1\u00b0(0.14), 72.2\u00b0(0.19), 73.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37256", "output": "5.75 5.75 5.75\n136 136 63\nSc 0.750 0.250 0.500\nSc 0.250 0.750 0.500\nSc 0.500 0.500 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4IN.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.58), 21.8\u00b0(0.52), 24.7\u00b0(1.0), 34.0\u00b0(0.15), 35.2\u00b0(0.51), 36.3\u00b0(0.12), 40.8\u00b0(0.22), 41.4\u00b0(0.11), 42.2\u00b0(0.19), 44.4\u00b0(0.13), 50.6\u00b0(0.1), 55.0\u00b0(0.1), 55.5\u00b0(0.07), 56.2\u00b0(0.09), 57.2\u00b0(0.23), 58.6\u00b0(0.06), 61.7\u00b0(0.09), 64.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8802", "output": "4.95 5.10 5.10\n62 60 60\nH 0.132 0.839 0.161\nH 0.132 0.161 0.839\nH 0.772 0.119 0.119\nH 0.010 0.881 0.881\nI 0.494 0.500 0.500\nN 0.008 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAgTe2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.16), 26.0\u00b0(1.0), 28.2\u00b0(0.27), 31.7\u00b0(0.6), 34.2\u00b0(0.78), 35.8\u00b0(0.79), 40.5\u00b0(0.14), 42.6\u00b0(0.41), 42.9\u00b0(0.58), 44.8\u00b0(0.19), 48.3\u00b0(0.14), 51.6\u00b0(0.2), 53.3\u00b0(0.14), 56.9\u00b0(0.16), 61.8\u00b0(0.2), 62.2\u00b0(0.14), 67.6\u00b0(0.14), 69.1\u00b0(0.18), 73.9\u00b0(0.19), 75.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2322", "output": "7.09 7.09 4.69\n90 90 90\nDy 0.500 0.000 0.187\nDy 0.000 0.500 0.813\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.203 0.297 0.295\nTe 0.703 0.203 0.705\nTe 0.797 0.703 0.295\nTe 0.297 0.797 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAgHg2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.07), 35.0\u00b0(1.0), 50.4\u00b0(0.2), 62.9\u00b0(0.38), 74.0\u00b0(0.11), 84.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176908", "output": "5.12 5.12 5.12\n60 60 60\nCe 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nHg 0.500 0.500 0.500\nHg 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiAsPd.\nThe XRD pattern shows main peaks at: 33.0\u00b0(0.09), 37.3\u00b0(1.0), 41.0\u00b0(0.83), 44.2\u00b0(0.34), 48.2\u00b0(0.3), 50.5\u00b0(0.33), 61.6\u00b0(0.11), 66.9\u00b0(0.15), 67.4\u00b0(0.2), 72.3\u00b0(0.18), 81.4\u00b0(0.23), 81.8\u00b0(0.09), 82.6\u00b0(0.09), 84.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62149", "output": "6.27 6.27 3.78\n90 90 120\nNi 0.251 -0.000 0.000\nNi -0.000 0.251 0.000\nNi 0.749 0.749 0.000\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.000\nAs 0.000 0.000 0.500\nPd 0.591 0.000 0.500\nPd 0.000 0.591 0.500\nPd 0.409 0.409 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAg2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.94), 37.5\u00b0(1.0), 39.2\u00b0(0.84), 45.6\u00b0(0.33), 66.5\u00b0(0.31), 80.0\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18591", "output": "5.62 5.62 5.62\n60 60 60\nNa 0.125 0.125 0.125\nNa 0.875 0.875 0.875\nAg -0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Sb.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 26.0\u00b0(0.46), 32.2\u00b0(0.56), 32.8\u00b0(0.74), 38.0\u00b0(0.18), 42.3\u00b0(0.73), 46.6\u00b0(0.2), 51.0\u00b0(0.15), 53.4\u00b0(0.06), 57.1\u00b0(0.1), 58.1\u00b0(0.2), 58.5\u00b0(0.14), 64.0\u00b0(0.2), 65.0\u00b0(0.21), 68.6\u00b0(0.05), 74.7\u00b0(0.13), 77.0\u00b0(0.09), 77.9\u00b0(0.08), 83.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135579", "output": "5.47 5.47 3.43\n90 90 120\nNa 0.333 0.667 0.000\nNa 0.667 0.333 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbO3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(1.0), 28.0\u00b0(0.43), 28.6\u00b0(0.79), 29.3\u00b0(0.54), 33.1\u00b0(0.21), 33.5\u00b0(0.19), 39.3\u00b0(0.31), 40.4\u00b0(0.3), 42.2\u00b0(0.13), 43.3\u00b0(0.26), 44.9\u00b0(0.21), 47.7\u00b0(0.16), 48.1\u00b0(0.16), 48.9\u00b0(0.16), 49.7\u00b0(0.31), 50.7\u00b0(0.17), 52.0\u00b0(0.21), 56.5\u00b0(0.15), 60.4\u00b0(0.12), 63.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185147", "output": "3.83 3.52 4.72\n69 60 63\nSb 0.667 0.631 0.734\nO 0.697 0.966 0.047\nO 0.011 0.743 0.182\nO 0.353 0.336 0.633"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAlF.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.69), 38.9\u00b0(1.0), 50.3\u00b0(0.94), 63.6\u00b0(0.06), 70.5\u00b0(0.15), 77.2\u00b0(0.23), 78.8\u00b0(0.21), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139088", "output": "4.63 4.63 2.92\n90 90 120\nMg 0.667 0.333 0.000\nAl 0.000 0.000 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2Sc.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.5), 29.4\u00b0(0.36), 33.7\u00b0(0.11), 35.4\u00b0(1.0), 38.8\u00b0(0.41), 40.5\u00b0(0.07), 45.5\u00b0(0.11), 52.3\u00b0(0.1), 56.1\u00b0(0.12), 61.3\u00b0(0.17), 65.0\u00b0(0.06), 68.1\u00b0(0.26), 75.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189664", "output": "3.28 3.28 8.62\n67 90 90\nSc 0.500 0.250 0.250\nMg 0.000 0.021 0.979\nMg 0.000 0.479 0.521\nLi 0.500 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SnPb.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.12), 25.5\u00b0(1.0), 36.4\u00b0(0.94), 45.0\u00b0(0.23), 52.4\u00b0(0.16), 59.2\u00b0(0.21), 65.5\u00b0(0.26), 77.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77136", "output": "12.09 8.55 8.55\n33 19 19\nLi 0.750 1.000 1.000\nLi 0.250 0.000 0.000\nSn 0.000 0.000 0.000\nPb 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Cu.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.27), 30.6\u00b0(0.17), 43.8\u00b0(1.0), 63.7\u00b0(0.15), 80.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193132", "output": "4.13 4.13 4.13\n60 60 60\nCu -0.000 0.000 0.000\nGa 0.750 0.750 0.750\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCu2Pb.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.16), 26.4\u00b0(0.15), 37.6\u00b0(1.0), 44.4\u00b0(0.09), 54.3\u00b0(0.17), 61.3\u00b0(0.07), 67.9\u00b0(0.35), 80.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179933", "output": "4.78 4.78 4.78\n60 60 60\nY 0.500 0.500 0.500\nCu 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nPb -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Se.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.57), 24.6\u00b0(0.29), 26.7\u00b0(0.45), 28.2\u00b0(0.63), 30.7\u00b0(1.0), 35.6\u00b0(0.25), 37.3\u00b0(0.08), 38.7\u00b0(0.42), 43.8\u00b0(0.55), 44.6\u00b0(0.27), 49.1\u00b0(0.15), 50.5\u00b0(0.08), 51.4\u00b0(0.3), 52.2\u00b0(0.09), 53.9\u00b0(0.07), 55.1\u00b0(0.2), 58.3\u00b0(0.12), 64.1\u00b0(0.1), 68.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137068", "output": "7.66 3.60 3.60\n68 108 90\nAl 0.095 0.959 -0.087\nAl 0.351 0.230 0.440\nAl 0.560 0.792 0.211\nSe 0.903 0.655 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB6.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.45), 30.9\u00b0(1.0), 38.1\u00b0(0.42), 44.2\u00b0(0.21), 49.8\u00b0(0.47), 54.9\u00b0(0.2), 64.3\u00b0(0.08), 68.8\u00b0(0.28), 73.1\u00b0(0.2), 77.3\u00b0(0.11), 85.5\u00b0(0.06), 89.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20620", "output": "4.09 4.09 4.09\n90 90 90\nY 0.000 0.000 0.000\nB 0.801 0.500 0.500\nB 0.199 0.500 0.500\nB 0.500 0.500 0.801\nB 0.500 0.500 0.199\nB 0.500 0.199 0.500\nB 0.500 0.801 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Rh.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.37), 21.0\u00b0(0.29), 30.3\u00b0(0.41), 30.9\u00b0(0.24), 31.4\u00b0(0.6), 31.8\u00b0(0.65), 32.4\u00b0(1.0), 34.2\u00b0(0.99), 34.5\u00b0(0.67), 36.5\u00b0(0.37), 38.1\u00b0(0.65), 39.2\u00b0(0.28), 40.5\u00b0(0.36), 41.7\u00b0(0.26), 49.0\u00b0(0.31), 50.2\u00b0(0.16), 53.3\u00b0(0.2), 56.6\u00b0(0.2), 57.1\u00b0(0.16), 58.4\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153799", "output": "6.32 7.14 9.44\n90 90 90\nY 0.828 0.178 0.937\nY 0.328 0.322 0.063\nY 0.172 0.822 0.437\nY 0.672 0.678 0.563\nY 0.172 0.822 0.063\nY 0.672 0.678 0.937\nY 0.828 0.178 0.563\nY 0.328 0.322 0.437\nY 0.363 0.035 0.750\nY 0.863 0.465 0.250\nY 0.637 0.965 0.250\nY 0.137 0.535 0.750\nRh 0.554 0.383 0.750\nRh 0.054 0.117 0.250\nRh 0.446 0.617 0.250\nRh 0.946 0.883 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3I2.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.24), 16.3\u00b0(0.89), 20.3\u00b0(1.0), 24.6\u00b0(0.34), 26.1\u00b0(0.36), 28.8\u00b0(0.93), 32.0\u00b0(0.61), 33.3\u00b0(0.59), 38.2\u00b0(0.46), 41.2\u00b0(0.35), 44.6\u00b0(0.26), 46.3\u00b0(0.24), 46.6\u00b0(0.21), 48.5\u00b0(0.21), 51.3\u00b0(0.19), 53.1\u00b0(0.3), 59.9\u00b0(0.13), 63.9\u00b0(0.16), 67.6\u00b0(0.15), 73.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178997", "output": "4.38 4.38 10.87\n90 90 90\nNa 0.500 0.500 0.243\nNa -0.000 -0.000 0.500\nNa 0.500 0.500 0.757\nI -0.000 -0.000 0.801\nI 0.000 0.000 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuH3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 36.6\u00b0(0.26), 37.4\u00b0(0.25), 37.8\u00b0(0.22), 41.6\u00b0(0.32), 42.0\u00b0(0.32), 43.1\u00b0(0.14), 44.2\u00b0(0.12), 45.2\u00b0(0.13), 54.7\u00b0(0.07), 55.7\u00b0(0.14), 58.1\u00b0(0.06), 59.2\u00b0(0.06), 60.6\u00b0(0.05), 70.3\u00b0(0.05), 79.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134693", "output": "2.81 2.82 4.33\n89 85 121\nCu 0.094 0.554 0.210\nH -0.221 -0.107 0.103\nH 0.172 0.578 0.641\nH 0.854 0.452 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3NdCo2O8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.11), 24.6\u00b0(0.13), 28.7\u00b0(0.09), 32.0\u00b0(1.0), 33.5\u00b0(0.79), 43.6\u00b0(0.25), 44.7\u00b0(0.3), 48.1\u00b0(0.42), 56.2\u00b0(0.16), 57.3\u00b0(0.07), 59.0\u00b0(0.39), 67.0\u00b0(0.15), 70.4\u00b0(0.12), 79.5\u00b0(0.08), 80.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170394", "output": "5.35 5.35 6.76\n90 66 90\nSr 0.356 0.000 0.288\nSr 0.641 0.000 0.718\nSr 0.144 0.500 0.711\nNd 0.862 0.500 0.276\nCo 0.503 0.500 0.995\nCo 0.002 0.000 0.996\nO 0.158 0.000 0.684\nO 0.669 0.500 0.662\nO 0.342 0.500 0.316\nO 0.840 0.000 0.321\nO 0.241 0.255 0.008\nO 0.750 0.745 0.008\nO 0.241 0.745 0.008\nO 0.750 0.255 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2Pt3.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.4), 27.5\u00b0(0.56), 31.6\u00b0(0.37), 32.1\u00b0(0.27), 32.9\u00b0(0.69), 36.8\u00b0(1.0), 38.8\u00b0(0.44), 40.2\u00b0(0.63), 42.0\u00b0(0.35), 42.5\u00b0(0.34), 42.8\u00b0(0.44), 43.2\u00b0(0.4), 46.7\u00b0(0.86), 47.6\u00b0(0.69), 63.9\u00b0(0.16), 67.4\u00b0(0.23), 69.4\u00b0(0.55), 71.3\u00b0(0.18), 76.4\u00b0(0.21), 85.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150569", "output": "7.02 7.02 7.02\n134 124 74\nSb 0.605 0.845 0.761\nSb 0.395 0.155 0.239\nSb 0.084 0.345 0.739\nSb 0.916 0.655 0.261\nPt -0.000 0.750 0.750\nPt -0.000 0.250 0.250\nPt 0.480 0.609 0.871\nPt 0.520 0.391 0.129\nPt 0.738 0.109 0.629\nPt 0.262 0.891 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2CuN2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.65), 27.5\u00b0(0.08), 34.0\u00b0(0.44), 36.4\u00b0(1.0), 40.6\u00b0(0.23), 44.8\u00b0(0.09), 48.9\u00b0(0.25), 54.0\u00b0(0.05), 55.9\u00b0(0.09), 57.4\u00b0(0.08), 62.4\u00b0(0.34), 65.4\u00b0(0.05), 67.1\u00b0(0.11), 71.6\u00b0(0.08), 77.4\u00b0(0.12), 81.7\u00b0(0.06), 83.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173036", "output": "5.27 5.27 6.58\n90 90 90\nLi 0.500 0.500 0.500\nLi 0.000 -0.000 -0.000\nCa 0.000 0.500 0.250\nCa 0.500 -0.000 0.750\nCa 0.000 0.500 0.750\nCa 0.500 -0.000 0.250\nCu 0.500 0.500 -0.000\nCu 0.000 -0.000 0.500\nN 0.250 0.750 0.500\nN 0.750 0.250 0.500\nN 0.250 0.250 -0.000\nN 0.750 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSm3.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.26), 30.6\u00b0(0.29), 32.3\u00b0(1.0), 42.2\u00b0(0.17), 50.3\u00b0(0.22), 55.5\u00b0(0.24), 60.0\u00b0(0.25), 61.1\u00b0(0.17), 78.2\u00b0(0.08), 85.3\u00b0(0.1), 89.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173633", "output": "7.26 7.26 5.84\n90 90 120\nNd 0.667 0.333 0.250\nNd 0.333 0.667 0.750\nSm 0.166 0.834 0.250\nSm 0.668 0.834 0.250\nSm 0.166 0.332 0.250\nSm 0.834 0.166 0.750\nSm 0.332 0.166 0.750\nSm 0.834 0.668 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WS4.\nThe XRD pattern shows main peaks at: 2.2\u00b0(1.0), 4.3\u00b0(0.23), 6.5\u00b0(0.05), 10.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29115", "output": "3.36 3.36 40.94\n90 90 119\nTe 0.333 0.667 0.331\nTe 0.667 0.333 0.045\nTe 0.667 0.333 0.137\nTe 0.333 0.667 0.239\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.285\nW 0.667 0.333 0.657\nS 0.333 0.667 0.694\nS 0.667 0.333 0.433\nS 0.667 0.333 0.507\nS 0.333 0.667 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZrOs.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.06), 26.5\u00b0(0.27), 31.2\u00b0(1.0), 32.6\u00b0(0.39), 46.8\u00b0(0.12), 49.8\u00b0(0.35), 54.6\u00b0(0.3), 61.7\u00b0(0.05), 64.2\u00b0(0.12), 65.0\u00b0(0.14), 74.7\u00b0(0.06), 77.0\u00b0(0.23), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66616", "output": "6.73 6.73 6.73\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nZr 0.000 0.000 0.000\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgP.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.86), 18.6\u00b0(1.0), 19.8\u00b0(0.51), 23.3\u00b0(0.52), 27.3\u00b0(0.5), 28.1\u00b0(0.22), 31.5\u00b0(0.58), 33.9\u00b0(0.25), 36.9\u00b0(0.66), 37.8\u00b0(0.17), 40.2\u00b0(0.13), 42.7\u00b0(0.17), 44.6\u00b0(0.19), 45.2\u00b0(0.11), 47.0\u00b0(0.24), 49.2\u00b0(0.18), 50.0\u00b0(0.3), 58.3\u00b0(0.12), 67.6\u00b0(0.12), 74.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134360", "output": "6.35 6.35 4.76\n90 90 90\nIn 0.045 0.353 0.000\nAg 0.328 -0.014 0.000\nP -0.056 -0.071 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdBr4N2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.87), 17.9\u00b0(0.18), 25.4\u00b0(0.44), 26.0\u00b0(0.96), 28.5\u00b0(0.18), 29.0\u00b0(0.25), 31.8\u00b0(0.25), 36.3\u00b0(1.0), 36.7\u00b0(0.57), 39.0\u00b0(0.14), 45.2\u00b0(0.86), 49.0\u00b0(0.14), 52.2\u00b0(0.33), 53.5\u00b0(0.16), 54.3\u00b0(0.12), 59.3\u00b0(0.36), 65.5\u00b0(0.18), 66.4\u00b0(0.32), 78.1\u00b0(0.19), 82.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94922", "output": "3.42 7.01 7.01\n90 90 90\nPd 0.000 0.000 0.000\nBr 0.000 0.245 0.245\nBr 0.000 0.755 0.755\nBr 0.000 0.755 0.245\nBr 0.000 0.245 0.755\nN 0.500 0.000 0.500\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGe.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.15), 28.0\u00b0(0.85), 30.1\u00b0(1.0), 31.1\u00b0(0.94), 33.5\u00b0(0.93), 34.9\u00b0(0.6), 38.1\u00b0(0.91), 41.3\u00b0(0.17), 43.5\u00b0(0.45), 45.2\u00b0(0.32), 49.1\u00b0(0.14), 54.5\u00b0(0.43), 55.6\u00b0(0.15), 57.0\u00b0(0.31), 60.8\u00b0(0.2), 63.3\u00b0(0.13), 64.6\u00b0(0.2), 67.0\u00b0(0.2), 69.2\u00b0(0.18), 77.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149773", "output": "4.16 6.11 8.49\n90 90 90\nLa 0.750 0.882 0.182\nLa 0.250 0.382 0.318\nLa 0.250 0.118 0.818\nLa 0.750 0.618 0.682\nGe 0.750 0.365 0.037\nGe 0.250 0.865 0.463\nGe 0.250 0.635 0.963\nGe 0.750 0.135 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnRh2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.13), 30.7\u00b0(0.27), 43.9\u00b0(1.0), 52.0\u00b0(0.06), 54.5\u00b0(0.08), 63.8\u00b0(0.14), 72.5\u00b0(0.1), 80.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178693", "output": "4.12 4.12 4.12\n60 60 60\nBe 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHfCu3Se4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.46), 19.9\u00b0(0.42), 24.5\u00b0(0.46), 28.3\u00b0(0.06), 31.8\u00b0(0.08), 34.9\u00b0(0.22), 40.5\u00b0(1.0), 43.1\u00b0(0.12), 45.5\u00b0(0.07), 47.9\u00b0(0.19), 52.3\u00b0(0.13), 54.5\u00b0(0.16), 58.6\u00b0(0.15), 62.5\u00b0(0.1), 64.5\u00b0(0.06), 73.6\u00b0(0.26), 77.2\u00b0(0.09), 82.4\u00b0(0.07), 87.6\u00b0(0.09), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105703", "output": "6.30 6.30 6.30\n90 90 90\nRb 0.500 0.500 0.500\nHf 0.000 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.226 0.226 0.226\nSe 0.774 0.774 0.226\nSe 0.226 0.774 0.774\nSe 0.774 0.226 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3P.\nThe XRD pattern shows main peaks at: 36.5\u00b0(0.21), 41.8\u00b0(1.0), 42.8\u00b0(0.22), 43.9\u00b0(0.5), 45.3\u00b0(0.36), 46.3\u00b0(0.11), 46.7\u00b0(0.92), 50.8\u00b0(0.17), 52.1\u00b0(0.18), 52.9\u00b0(0.29), 55.4\u00b0(0.12), 67.1\u00b0(0.06), 74.3\u00b0(0.08), 75.0\u00b0(0.06), 75.7\u00b0(0.27), 77.8\u00b0(0.06), 79.2\u00b0(0.14), 81.2\u00b0(0.07), 86.1\u00b0(0.07), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154687", "output": "6.70 6.70 6.70\n96 96 141\nNi 0.316 0.128 0.965\nNi 0.164 0.352 0.035\nNi 0.872 0.836 0.188\nNi 0.648 0.684 0.812\nNi 0.341 0.943 0.332\nNi 0.611 0.009 0.668\nNi 0.057 0.389 0.398\nNi 0.991 0.659 0.602\nNi 0.923 0.535 0.948\nNi 0.587 0.976 0.052\nNi 0.465 0.413 0.389\nNi 0.024 0.077 0.611\nP 0.765 0.432 0.236\nP 0.196 0.529 0.764\nP 0.568 0.804 0.333\nP 0.471 0.235 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCl2O.\nThe XRD pattern shows main peaks at: 14.0\u00b0(1.0), 24.1\u00b0(0.87), 28.5\u00b0(0.34), 31.4\u00b0(0.09), 35.0\u00b0(0.55), 39.0\u00b0(0.38), 43.0\u00b0(0.16), 45.6\u00b0(0.14), 46.6\u00b0(0.35), 47.0\u00b0(0.12), 49.3\u00b0(0.09), 55.9\u00b0(0.13), 56.3\u00b0(0.1), 57.0\u00b0(0.07), 59.9\u00b0(0.2), 62.8\u00b0(0.12), 65.6\u00b0(0.08), 67.6\u00b0(0.09), 73.9\u00b0(0.12), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134566", "output": "6.79 6.79 6.79\n152 146 43\nTa 0.000 0.000 0.000\nCl 0.150 0.650 0.500\nCl 0.850 0.350 0.500\nO 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAu3.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 40.0\u00b0(0.5), 57.9\u00b0(0.35), 69.2\u00b0(0.37), 72.7\u00b0(0.12), 86.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126902", "output": "4.51 4.51 4.51\n90 90 90\nLa 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPt.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.52), 29.2\u00b0(0.42), 40.7\u00b0(1.0), 42.7\u00b0(0.61), 49.8\u00b0(0.08), 52.6\u00b0(0.08), 55.5\u00b0(0.06), 60.5\u00b0(0.32), 67.2\u00b0(0.06), 67.7\u00b0(0.06), 70.0\u00b0(0.07), 76.9\u00b0(0.31), 78.3\u00b0(0.12), 83.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15082", "output": "4.23 4.23 5.57\n90 90 120\nSb 0.333 0.667 0.250\nSb 0.667 0.333 0.750\nPt 0.000 0.000 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Te.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.41), 36.6\u00b0(0.43), 41.1\u00b0(0.4), 45.2\u00b0(1.0), 71.8\u00b0(0.44), 77.7\u00b0(0.12), 89.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155278", "output": "4.92 4.92 4.92\n90 90 90\nV 0.500 0.250 -0.000\nV 0.500 0.750 0.000\nV -0.000 0.500 0.250\nV 0.250 0.000 0.500\nV 0.750 -0.000 0.500\nV 0.000 0.500 0.750\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2TlHg.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.16), 33.9\u00b0(1.0), 41.8\u00b0(0.05), 48.7\u00b0(0.18), 60.6\u00b0(0.35), 71.3\u00b0(0.12), 81.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100517", "output": "5.29 5.29 5.29\n60 60 60\nY 0.250 0.250 0.250\nY 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBrO.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.08), 21.2\u00b0(0.06), 26.9\u00b0(0.24), 32.1\u00b0(0.1), 32.7\u00b0(1.0), 35.1\u00b0(0.44), 40.9\u00b0(0.1), 41.4\u00b0(0.19), 50.4\u00b0(0.33), 56.9\u00b0(0.09), 58.1\u00b0(0.06), 61.5\u00b0(0.3), 66.8\u00b0(0.15), 74.1\u00b0(0.15), 83.5\u00b0(0.06), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134285", "output": "3.62 3.62 8.37\n90 90 90\nSc 0.000 0.500 0.124\nSc 0.500 0.000 0.876\nBr 0.000 0.500 0.678\nBr 0.500 0.000 0.322\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBiO2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.61), 27.2\u00b0(0.27), 28.6\u00b0(1.0), 31.4\u00b0(0.23), 34.0\u00b0(0.5), 37.6\u00b0(0.29), 46.0\u00b0(0.11), 47.0\u00b0(0.32), 49.8\u00b0(0.21), 50.7\u00b0(0.24), 56.0\u00b0(0.17), 57.6\u00b0(0.25), 59.3\u00b0(0.11), 60.8\u00b0(0.14), 71.6\u00b0(0.09), 76.1\u00b0(0.13), 78.9\u00b0(0.1), 84.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134211", "output": "6.12 6.12 6.12\n36 36 36\nTi 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.390 0.390 0.390\nO 0.610 0.610 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFeBr2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.17), 25.9\u00b0(0.33), 27.2\u00b0(0.63), 32.4\u00b0(0.19), 38.2\u00b0(1.0), 42.8\u00b0(0.09), 51.2\u00b0(0.21), 55.6\u00b0(0.3), 56.1\u00b0(0.07), 58.2\u00b0(0.07), 58.9\u00b0(0.26), 61.9\u00b0(0.06), 75.3\u00b0(0.06), 79.4\u00b0(0.11), 81.8\u00b0(0.1), 87.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71986", "output": "7.02 7.02 7.02\n150 150 42\nBe 0.750 0.250 0.500\nFe 0.500 0.500 0.000\nBr 0.000 0.000 0.000\nBr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMn3O4.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.41), 20.9\u00b0(0.08), 32.0\u00b0(0.09), 35.3\u00b0(0.91), 37.9\u00b0(1.0), 42.3\u00b0(0.76), 42.6\u00b0(0.71), 57.8\u00b0(0.26), 58.3\u00b0(0.71), 61.5\u00b0(0.37), 66.5\u00b0(0.1), 73.2\u00b0(0.15), 74.4\u00b0(0.2), 74.8\u00b0(0.21), 80.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46972", "output": "3.19 5.32 5.32\n105 93 93\nNa 0.000 1.000 1.000\nMn 0.500 -0.000 0.500\nMn 0.000 0.500 0.500\nMn 0.500 0.500 1.000\nO 0.000 0.731 0.269\nO 0.454 0.730 0.730\nO 0.547 0.270 0.270\nO 0.000 0.269 0.731"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSnAu.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.43), 38.0\u00b0(1.0), 44.9\u00b0(0.23), 54.9\u00b0(0.18), 60.3\u00b0(0.08), 68.7\u00b0(0.38), 81.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8708", "output": "4.73 4.73 4.73\n60 60 60\nHo 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiNi2.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.39), 33.2\u00b0(0.2), 40.8\u00b0(0.75), 44.7\u00b0(1.0), 59.1\u00b0(0.24), 60.0\u00b0(0.08), 77.1\u00b0(0.36), 85.1\u00b0(0.1), 88.5\u00b0(0.07), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180167", "output": "3.13 3.13 5.32\n90 90 90\nMg 0.500 0.500 0.605\nSi 0.000 -0.000 0.933\nNi 0.000 -0.000 0.368\nNi 0.500 0.500 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.08), 30.9\u00b0(0.4), 32.1\u00b0(0.35), 33.9\u00b0(1.0), 38.6\u00b0(0.22), 51.0\u00b0(0.11), 52.8\u00b0(0.24), 62.5\u00b0(0.05), 63.2\u00b0(0.3), 64.3\u00b0(0.16), 87.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25370", "output": "3.47 3.47 11.15\n90 90 120\nTm 0.000 0.000 0.000\nTm 0.333 0.667 0.250\nTm 0.000 0.000 0.500\nTm 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTc2Ru.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.12), 27.1\u00b0(0.29), 35.2\u00b0(0.07), 41.9\u00b0(1.0), 44.7\u00b0(0.18), 50.7\u00b0(0.27), 58.4\u00b0(0.07), 69.9\u00b0(0.2), 74.5\u00b0(0.08), 80.5\u00b0(0.13), 89.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68097", "output": "4.79 4.79 4.79\n135 135 64\nBe 0.500 0.500 0.000\nTc 0.000 0.000 0.000\nTc 0.250 0.750 0.500\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTlZn.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 24.6\u00b0(0.27), 32.0\u00b0(1.0), 37.8\u00b0(0.71), 41.8\u00b0(0.08), 44.9\u00b0(0.08), 45.6\u00b0(0.06), 47.8\u00b0(0.12), 50.3\u00b0(0.26), 62.5\u00b0(0.33), 64.6\u00b0(0.25), 68.2\u00b0(0.12), 80.7\u00b0(0.07), 87.6\u00b0(0.13), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93514", "output": "4.76 4.76 7.61\n90 90 119\nNd 0.000 0.000 0.500\nNd 0.000 0.000 0.000\nTl 0.333 0.667 0.250\nTl 0.667 0.333 0.750\nZn 0.333 0.667 0.750\nZn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YOsO3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.21), 32.0\u00b0(1.0), 45.8\u00b0(0.28), 51.6\u00b0(0.1), 57.0\u00b0(0.4), 66.8\u00b0(0.18), 76.0\u00b0(0.18), 84.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37444", "output": "3.96 3.96 3.96\n90 90 90\nY 0.000 0.000 0.000\nOs 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2RhC2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.17), 28.5\u00b0(0.13), 33.6\u00b0(1.0), 36.6\u00b0(0.56), 43.3\u00b0(0.1), 44.6\u00b0(0.06), 47.0\u00b0(0.15), 52.8\u00b0(0.19), 57.9\u00b0(0.27), 61.0\u00b0(0.07), 64.0\u00b0(0.36), 70.5\u00b0(0.1), 71.4\u00b0(0.07), 77.9\u00b0(0.06), 82.2\u00b0(0.08), 87.5\u00b0(0.09), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92680", "output": "3.47 3.47 6.74\n104 104 90\nU 0.646 0.646 0.292\nU 0.354 0.354 0.708\nRh 0.000 0.000 0.000\nC 0.829 0.829 0.659\nC 0.171 0.171 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTi2Ru.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.1), 28.2\u00b0(0.29), 40.4\u00b0(1.0), 47.7\u00b0(0.05), 50.0\u00b0(0.1), 58.4\u00b0(0.17), 66.1\u00b0(0.12), 73.4\u00b0(0.34), 87.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185083", "output": "4.47 4.47 4.47\n60 60 60\nTa 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAl3.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.1), 18.8\u00b0(0.08), 26.1\u00b0(0.06), 36.4\u00b0(0.11), 36.9\u00b0(0.28), 38.1\u00b0(0.42), 41.3\u00b0(0.59), 41.8\u00b0(1.0), 54.1\u00b0(0.17), 65.9\u00b0(0.18), 66.9\u00b0(0.08), 71.4\u00b0(0.2), 78.8\u00b0(0.21), 79.7\u00b0(0.1), 80.5\u00b0(0.06), 81.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105372", "output": "2.80 4.72 4.93\n90 90 90\nTi 0.000 0.500 0.162\nAl 0.500 0.500 0.664\nAl 0.500 0.000 0.333\nAl 0.000 0.000 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AsI6.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.11), 14.5\u00b0(0.49), 25.3\u00b0(1.0), 29.3\u00b0(0.88), 32.8\u00b0(0.24), 41.9\u00b0(0.62), 49.5\u00b0(0.42), 51.9\u00b0(0.22), 60.7\u00b0(0.1), 68.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107802", "output": "8.63 8.63 8.63\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nI 0.765 0.235 0.235\nI 0.235 0.235 0.765\nI 0.235 0.765 0.765\nI 0.235 0.765 0.235\nI 0.765 0.235 0.765\nI 0.765 0.765 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl3Ni2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.4), 22.8\u00b0(0.06), 24.7\u00b0(0.65), 29.6\u00b0(0.23), 31.8\u00b0(0.24), 34.6\u00b0(0.32), 37.8\u00b0(1.0), 40.1\u00b0(0.74), 41.3\u00b0(0.42), 44.6\u00b0(0.31), 46.2\u00b0(0.14), 47.7\u00b0(0.17), 49.2\u00b0(0.06), 56.3\u00b0(0.11), 57.6\u00b0(0.15), 61.6\u00b0(0.38), 64.0\u00b0(0.18), 77.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21901", "output": "8.99 8.99 4.06\n90 90 120\nEr 0.667 0.333 0.000\nEr 0.333 0.667 0.000\nEr 0.000 0.000 0.500\nAl -0.000 0.296 0.000\nAl 0.296 0.296 0.000\nAl 0.704 0.000 0.000\nAl 0.704 0.704 0.000\nAl 0.296 -0.000 0.000\nAl 0.500 0.500 0.500\nAl 0.500 -0.000 0.500\nAl 0.000 0.500 0.500\nAl 0.000 0.704 0.000\nNi 0.817 0.183 0.500\nNi 0.365 0.183 0.500\nNi 0.183 0.365 0.500\nNi 0.183 0.817 0.500\nNi 0.635 0.817 0.500\nNi 0.817 0.635 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZr.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.06), 30.3\u00b0(0.27), 31.8\u00b0(0.28), 34.3\u00b0(1.0), 44.5\u00b0(0.2), 53.9\u00b0(0.2), 58.3\u00b0(0.22), 63.9\u00b0(0.23), 65.5\u00b0(0.17), 83.4\u00b0(0.08), 89.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123426", "output": "3.40 3.40 5.64\n90 90 119\nPr 0.667 0.333 0.250\nZr 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2NiHg.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.11), 36.4\u00b0(1.0), 42.9\u00b0(0.06), 52.4\u00b0(0.18), 65.5\u00b0(0.35), 77.3\u00b0(0.11), 88.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161219", "output": "4.94 4.94 4.94\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgGeBiTe3.\nThe XRD pattern shows main peaks at: 29.0\u00b0(1.0), 41.5\u00b0(0.67), 51.4\u00b0(0.21), 60.1\u00b0(0.1), 68.1\u00b0(0.27), 75.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178150", "output": "4.37 6.15 7.54\n114 106 90\nAg 0.995 0.995 0.990\nGe 0.671 0.671 0.342\nBi 0.331 0.331 0.662\nTe 0.334 0.834 0.667\nTe 0.010 0.510 0.021\nTe 0.659 0.159 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiTl2.\nThe XRD pattern shows main peaks at: 8.1\u00b0(1.0), 9.6\u00b0(0.37), 13.0\u00b0(0.18), 14.4\u00b0(0.11), 15.8\u00b0(0.24), 16.2\u00b0(0.22), 16.5\u00b0(0.31), 17.4\u00b0(0.13), 19.4\u00b0(0.16), 20.1\u00b0(0.15), 21.5\u00b0(0.2), 23.3\u00b0(0.1), 24.3\u00b0(0.09), 25.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81148", "output": "12.29 13.00 13.00\n63 61 61\nNa 0.500 -0.000 -0.000\nLi 0.000 0.000 0.000\nTl 0.763 0.000 0.000\nTl 0.237 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTaGeO5.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.92), 17.7\u00b0(0.11), 19.7\u00b0(0.23), 26.1\u00b0(0.82), 28.6\u00b0(0.5), 33.1\u00b0(1.0), 35.9\u00b0(0.21), 36.4\u00b0(0.2), 41.6\u00b0(0.21), 44.7\u00b0(0.11), 48.5\u00b0(0.12), 49.3\u00b0(0.12), 50.7\u00b0(0.1), 51.5\u00b0(0.17), 53.6\u00b0(0.19), 56.8\u00b0(0.14), 57.5\u00b0(0.1), 58.8\u00b0(0.15), 63.0\u00b0(0.09), 66.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9759", "output": "5.66 5.66 7.46\n104 104 105\nNa 0.674 0.326 0.250\nNa 0.326 0.674 0.750\nTa -0.000 -0.000 0.500\nTa 0.000 0.000 0.000\nGe 0.683 0.317 0.750\nGe 0.317 0.683 0.250\nO 0.067 0.933 0.750\nO 0.933 0.067 0.250\nO 0.104 0.694 0.388\nO 0.306 0.896 0.112\nO 0.896 0.306 0.612\nO 0.694 0.104 0.888\nO 0.366 0.244 0.585\nO 0.756 0.634 0.915\nO 0.634 0.756 0.415\nO 0.244 0.366 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScW2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.88), 39.2\u00b0(1.0), 41.0\u00b0(0.92), 47.7\u00b0(0.35), 69.7\u00b0(0.38), 84.2\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193333", "output": "5.40 5.40 5.40\n60 60 60\nSc 0.375 0.875 0.875\nSc 0.625 0.125 0.125\nW 0.500 0.500 0.500\nW 0.000 -0.000 0.500\nW 0.000 0.500 0.500\nW 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Se4.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 27.1\u00b0(0.09), 43.4\u00b0(0.46), 43.8\u00b0(0.22), 51.0\u00b0(0.15), 51.7\u00b0(0.24), 63.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22645", "output": "5.85 5.85 7.25\n113 113 90\nCd 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nSe 0.335 0.335 0.229\nSe 0.665 0.106 0.771\nSe 0.894 0.894 0.229\nSe 0.106 0.665 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2ScAgF6.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.18), 20.4\u00b0(0.98), 29.0\u00b0(1.0), 41.5\u00b0(0.63), 46.6\u00b0(0.33), 51.4\u00b0(0.37), 60.1\u00b0(0.36), 75.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105013", "output": "6.16 6.16 6.16\n60 59 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nSc 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.770 0.230 0.230\nF 0.230 0.230 0.770\nF 0.230 0.770 0.770\nF 0.230 0.770 0.230\nF 0.770 0.230 0.770\nF 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBr3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.06), 27.8\u00b0(0.81), 28.4\u00b0(1.0), 32.0\u00b0(0.28), 32.8\u00b0(0.35), 46.4\u00b0(0.43), 47.8\u00b0(0.13), 55.0\u00b0(0.21), 56.1\u00b0(0.15), 57.4\u00b0(0.06), 58.7\u00b0(0.08), 75.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136584", "output": "6.77 3.80 6.76\n55 119 105\nAl 0.052 0.293 0.202\nBr 0.052 0.073 -0.078\nBr 0.380 0.084 0.574\nBr 0.723 0.086 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNi2.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.06), 31.3\u00b0(0.2), 44.8\u00b0(1.0), 45.0\u00b0(0.93), 65.4\u00b0(0.29), 82.3\u00b0(0.1), 83.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35322", "output": "4.03 4.03 4.97\n90 90 120\nAl 0.333 0.667 0.195\nAl 0.667 0.333 0.805\nNi 0.333 0.667 0.690\nNi 0.667 0.333 0.310\nNi 0.000 0.000 0.500\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MgNbO6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.1), 22.1\u00b0(0.12), 24.7\u00b0(0.1), 31.5\u00b0(1.0), 33.2\u00b0(0.07), 38.8\u00b0(0.09), 44.9\u00b0(0.19), 45.3\u00b0(0.13), 46.4\u00b0(0.1), 51.8\u00b0(0.09), 56.0\u00b0(0.28), 61.9\u00b0(0.05), 65.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144321", "output": "5.73 5.69 9.82\n54 90 90\nLa 0.445 0.240 0.751\nLa 0.555 0.760 0.249\nLa 0.945 0.760 0.749\nLa 0.055 0.240 0.251\nMg 0.000 0.500 0.500\nMg 0.500 0.500 0.000\nNb 0.000 0.000 0.000\nNb 0.500 -0.000 0.500\nO 0.983 0.659 0.250\nO 0.017 0.341 0.750\nO 0.301 0.746 0.456\nO 0.699 0.254 0.544\nO 0.801 0.254 0.044\nO 0.293 0.152 0.052\nO 0.793 0.848 0.448\nO 0.207 0.152 0.552\nO 0.517 0.659 0.750\nO 0.707 0.848 0.948\nO 0.199 0.746 0.956\nO 0.483 0.341 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPb3.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 37.0\u00b0(0.5), 53.3\u00b0(0.37), 63.4\u00b0(0.43), 66.6\u00b0(0.13), 78.7\u00b0(0.06), 87.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126390", "output": "4.86 4.86 4.86\n90 90 90\nHo 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.19), 25.9\u00b0(0.05), 27.3\u00b0(1.0), 35.6\u00b0(0.47), 42.1\u00b0(0.3), 46.6\u00b0(0.22), 50.2\u00b0(0.05), 50.9\u00b0(0.16), 53.3\u00b0(0.05), 56.3\u00b0(0.12), 64.6\u00b0(0.08), 68.2\u00b0(0.14), 70.2\u00b0(0.14), 72.8\u00b0(0.11), 73.5\u00b0(0.06), 77.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22630", "output": "4.29 4.29 6.87\n90 90 120\nCd 0.000 0.000 0.000\nI 0.333 0.667 0.252\nI 0.667 0.333 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4As3.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.11), 30.7\u00b0(1.0), 36.5\u00b0(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169280", "output": "7.99 7.99 7.99\n109 109 109\nLa -0.000 0.364 0.500\nLa 0.500 0.000 0.364\nLa 0.864 0.500 0.000\nLa 0.136 0.136 0.136\nLa 0.500 0.000 0.864\nLa 0.636 0.636 0.636\nLa -0.000 0.864 0.500\nLa 0.364 0.500 0.000\nAs 0.750 0.875 0.125\nAs 0.875 0.125 0.750\nAs 0.625 0.375 0.250\nAs 0.250 0.625 0.375\nAs 0.125 0.750 0.875\nAs 0.375 0.250 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaSb.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.83), 32.0\u00b0(1.0), 37.8\u00b0(0.47), 46.0\u00b0(0.18), 50.4\u00b0(0.19), 57.1\u00b0(0.41), 60.9\u00b0(0.15), 67.0\u00b0(0.13), 70.5\u00b0(0.15), 76.2\u00b0(0.17), 79.6\u00b0(0.06), 88.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66546", "output": "5.59 5.59 5.59\n60 60 60\nBa 0.750 0.750 0.750\nNa 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO4.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.26), 25.5\u00b0(1.0), 26.2\u00b0(0.38), 36.4\u00b0(0.18), 36.9\u00b0(0.67), 43.1\u00b0(0.34), 44.0\u00b0(0.18), 45.4\u00b0(0.32), 52.5\u00b0(0.13), 57.7\u00b0(0.1), 58.4\u00b0(0.08), 59.6\u00b0(0.15), 60.6\u00b0(0.11), 65.9\u00b0(0.21), 66.9\u00b0(0.14), 78.6\u00b0(0.05), 83.4\u00b0(0.06), 84.3\u00b0(0.14), 88.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148849", "output": "4.87 4.87 4.87\n119 119 91\nAg 0.500 0.500 0.000\nCl 0.000 0.000 0.000\nO 0.043 0.043 0.341\nO 0.702 0.702 0.659\nO 0.298 0.957 -0.000\nO 0.957 0.298 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCrIn4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.17), 29.4\u00b0(0.19), 34.7\u00b0(1.0), 36.3\u00b0(0.48), 42.1\u00b0(0.09), 52.2\u00b0(0.08), 55.7\u00b0(0.31), 61.1\u00b0(0.3), 72.2\u00b0(0.12), 73.2\u00b0(0.17), 87.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69139", "output": "6.07 6.07 6.07\n60 60 60\nBa 0.250 0.250 0.250\nCr 0.000 0.000 0.000\nIn 0.122 0.626 0.626\nIn 0.626 0.626 0.626\nIn 0.626 0.122 0.626\nIn 0.626 0.626 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeTe2.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 34.9\u00b0(0.76), 40.5\u00b0(0.06), 47.9\u00b0(0.44), 52.3\u00b0(0.17), 54.5\u00b0(0.44), 58.6\u00b0(0.1), 68.2\u00b0(0.23), 70.0\u00b0(0.09), 78.9\u00b0(0.11), 82.4\u00b0(0.19), 84.1\u00b0(0.11), 87.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151249", "output": "6.30 6.30 6.30\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.000 0.500\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nTe 0.632 0.632 0.368\nTe 0.868 0.368 0.868\nTe 0.368 0.132 0.132\nTe 0.132 0.868 0.632\nTe 0.368 0.368 0.632\nTe 0.132 0.632 0.132\nTe 0.632 0.868 0.868\nTe 0.868 0.132 0.368"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2BeZn.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.14), 23.3\u00b0(0.18), 33.2\u00b0(1.0), 39.2\u00b0(0.08), 41.0\u00b0(0.06), 47.7\u00b0(0.18), 53.7\u00b0(0.07), 59.4\u00b0(0.34), 69.7\u00b0(0.1), 79.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74253", "output": "5.39 5.39 5.39\n119 119 90\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nZn 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 21.2\u00b0(0.2), 29.2\u00b0(0.5), 30.2\u00b0(0.12), 33.9\u00b0(0.21), 36.4\u00b0(0.2), 37.3\u00b0(0.45), 42.5\u00b0(0.18), 46.0\u00b0(0.4), 48.0\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34227", "output": "5.29 6.48 6.48\n80 65 65\nK 0.027 -0.000 0.648\nK 0.973 0.352 0.000\nK 0.325 0.648 -0.000\nK 0.675 0.000 0.352\nC 0.500 0.000 -0.000\nO 0.447 -0.000 0.799\nO 0.754 0.799 -0.000\nO 0.553 0.201 0.000\nO 0.246 0.000 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTlZn.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.09), 24.2\u00b0(0.28), 31.3\u00b0(1.0), 37.3\u00b0(0.7), 40.7\u00b0(0.07), 44.1\u00b0(0.1), 44.9\u00b0(0.06), 46.3\u00b0(0.12), 49.5\u00b0(0.27), 60.9\u00b0(0.31), 63.6\u00b0(0.25), 67.3\u00b0(0.12), 79.6\u00b0(0.07), 85.6\u00b0(0.13), 88.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85195", "output": "4.82 4.82 7.84\n90 90 119\nLa 0.000 0.000 0.500\nLa 0.000 0.000 0.000\nTl 0.333 0.667 0.250\nTl 0.667 0.333 0.750\nZn 0.333 0.667 0.750\nZn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 52.0\u00b0(0.18), 64.9\u00b0(0.33), 76.6\u00b0(0.11), 87.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25061", "output": "3.05 3.05 3.05\n109 109 109\nHf 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCo2W.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.87), 29.1\u00b0(0.06), 36.7\u00b0(0.9), 44.3\u00b0(0.21), 45.0\u00b0(1.0), 48.2\u00b0(0.46), 50.6\u00b0(0.17), 60.4\u00b0(0.07), 67.5\u00b0(0.23), 70.5\u00b0(0.14), 72.4\u00b0(0.06), 80.7\u00b0(0.12), 82.2\u00b0(0.17), 87.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194511", "output": "2.67 2.67 6.13\n90 90 90\nBe 0.500 0.500 0.750\nCo 0.000 0.000 0.958\nCo -0.000 0.000 0.542\nW 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2YTlCu2O7.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.09), 24.5\u00b0(0.19), 27.6\u00b0(0.23), 32.3\u00b0(1.0), 33.2\u00b0(0.69), 34.1\u00b0(0.07), 37.2\u00b0(0.13), 38.0\u00b0(0.06), 44.3\u00b0(0.06), 45.0\u00b0(0.16), 47.7\u00b0(0.28), 50.7\u00b0(0.12), 54.3\u00b0(0.05), 56.0\u00b0(0.08), 58.8\u00b0(0.32), 62.0\u00b0(0.08), 69.7\u00b0(0.1), 79.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140380", "output": "3.81 3.82 12.10\n90 90 90\nSr 0.500 0.491 0.792\nSr 0.500 0.491 0.208\nY 0.500 0.493 0.500\nTl 0.000 0.943 0.000\nCu 0.000 0.993 0.638\nCu 0.000 0.993 0.362\nO 0.500 0.992 0.619\nO 0.000 0.493 0.620\nO 0.500 0.992 0.381\nO 0.000 0.493 0.380\nO 0.500 0.551 0.000\nO 0.000 0.006 0.824\nO 0.000 0.006 0.176"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuRh2.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.17), 42.9\u00b0(1.0), 53.2\u00b0(0.06), 62.4\u00b0(0.12), 78.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193064", "output": "2.99 4.21 4.21\n90 90 90\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000\nAl -0.000 -0.000 -0.000\nCu -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.09), 23.6\u00b0(0.36), 30.0\u00b0(0.35), 31.9\u00b0(0.68), 32.2\u00b0(0.29), 37.1\u00b0(1.0), 38.8\u00b0(0.54), 42.9\u00b0(0.59), 54.6\u00b0(0.23), 59.2\u00b0(0.31), 59.6\u00b0(0.16), 62.3\u00b0(0.19), 64.0\u00b0(0.06), 71.8\u00b0(0.11), 74.7\u00b0(0.13), 76.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152555", "output": "4.22 8.43 8.33\n90 90 90\nCe 0.750 0.875 0.270\nCe 0.250 0.625 0.730\nCe 0.250 0.125 0.730\nCe 0.750 0.375 0.270\nSe 0.750 0.875 0.635\nSe 0.250 0.625 0.365\nSe 0.250 0.125 0.365\nSe 0.750 0.375 0.635\nSe 0.750 0.125 -0.000\nSe 0.250 0.375 0.000\nSe 0.250 0.875 0.000\nSe 0.750 0.625 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4As3.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.2), 28.6\u00b0(0.1), 32.1\u00b0(1.0), 38.2\u00b0(0.73), 50.7\u00b0(0.22), 53.0\u00b0(0.26), 65.3\u00b0(0.09), 67.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153001", "output": "7.63 7.63 7.63\n109 109 109\nYb 0.414 0.414 0.414\nYb 0.914 0.914 0.914\nYb 0.269 0.769 0.123\nYb 0.123 0.269 0.769\nYb 0.769 0.123 0.269\nYb 0.623 0.269 0.769\nYb 0.269 0.769 0.623\nYb 0.769 0.623 0.269\nAs 0.144 0.019 0.394\nAs 0.394 0.144 0.019\nAs 0.019 0.394 0.144\nAs 0.894 0.519 0.644\nAs 0.519 0.644 0.894\nAs 0.644 0.894 0.519"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCo2O4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.08), 31.1\u00b0(0.34), 36.6\u00b0(1.0), 38.3\u00b0(0.09), 44.5\u00b0(0.14), 55.3\u00b0(0.1), 58.9\u00b0(0.31), 64.8\u00b0(0.4), 76.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47264", "output": "5.76 5.76 5.76\n120 60 120\nZn 0.125 0.375 0.125\nZn 0.875 0.625 0.875\nCo 0.000 -0.000 0.500\nCo 0.500 -0.000 0.500\nCo 0.500 -0.000 0.000\nCo 0.500 0.500 0.500\nO 0.265 0.235 0.265\nO 0.265 0.235 0.706\nO 0.735 0.206 0.735\nO 0.706 0.235 0.265\nO 0.294 0.765 0.735\nO 0.265 0.794 0.265\nO 0.735 0.765 0.294\nO 0.735 0.765 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg3.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.05), 34.1\u00b0(1.0), 48.9\u00b0(0.17), 61.0\u00b0(0.33), 71.7\u00b0(0.11), 81.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90599", "output": "5.27 5.27 7.44\n90 90 90\nCa 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.250\nMg 0.000 0.500 0.250\nMg 0.000 0.000 0.500\nMg 0.000 0.500 0.750\nMg 0.500 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPO4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.53), 25.0\u00b0(1.0), 31.6\u00b0(0.22), 33.8\u00b0(0.65), 35.7\u00b0(0.22), 40.7\u00b0(0.23), 45.3\u00b0(0.14), 48.4\u00b0(0.23), 50.0\u00b0(0.51), 51.4\u00b0(0.15), 52.5\u00b0(0.11), 58.0\u00b0(0.13), 62.9\u00b0(0.16), 65.2\u00b0(0.11), 67.5\u00b0(0.09), 71.0\u00b0(0.15), 74.5\u00b0(0.15), 82.1\u00b0(0.08), 85.4\u00b0(0.11), 87.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151701", "output": "5.92 5.92 5.92\n106 106 116\nNd 0.625 0.875 0.750\nNd 0.375 0.125 0.250\nP 0.875 0.625 0.250\nP 0.125 0.375 0.750\nO 0.856 0.778 0.078\nO 0.200 0.778 0.422\nO 0.278 0.356 0.578\nO 0.278 0.700 0.922\nO 0.800 0.222 0.578\nO 0.144 0.222 0.922\nO 0.722 0.644 0.422\nO 0.722 0.300 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2BeRu.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.27), 28.1\u00b0(0.06), 29.2\u00b0(0.07), 32.5\u00b0(0.72), 40.9\u00b0(1.0), 41.8\u00b0(0.62), 42.6\u00b0(0.15), 44.3\u00b0(0.06), 51.1\u00b0(0.05), 58.0\u00b0(0.06), 60.6\u00b0(0.2), 61.2\u00b0(0.22), 70.4\u00b0(0.15), 74.0\u00b0(0.12), 75.7\u00b0(0.36), 76.9\u00b0(0.12), 82.1\u00b0(0.12), 88.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70756", "output": "3.06 3.06 6.36\n90 90 90\nTa 0.000 0.000 0.967\nTa 0.500 0.500 0.280\nBe 0.000 0.000 0.538\nRu 0.500 0.500 0.714"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhN2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.72), 36.1\u00b0(1.0), 40.6\u00b0(0.61), 52.2\u00b0(0.45), 55.9\u00b0(0.07), 64.9\u00b0(0.16), 68.0\u00b0(0.13), 68.3\u00b0(0.21), 76.7\u00b0(0.16), 79.4\u00b0(0.08), 87.9\u00b0(0.1), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190362", "output": "2.87 2.87 4.94\n90 90 120\nRh 0.000 0.000 0.000\nN 0.000 0.000 0.616\nN -0.000 -0.000 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CrCl4.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.16), 25.6\u00b0(0.21), 28.3\u00b0(0.31), 35.5\u00b0(1.0), 36.5\u00b0(0.52), 49.6\u00b0(0.06), 52.6\u00b0(0.21), 63.1\u00b0(0.11), 65.0\u00b0(0.3), 77.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18367", "output": "4.93 4.93 8.14\n107 107 90\nRb 0.739 0.739 0.479\nRb 0.261 0.261 0.521\nCr 0.000 0.000 0.000\nCl 0.894 0.394 0.789\nCl 0.394 0.894 0.789\nCl 0.106 0.606 0.211\nCl 0.606 0.106 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn3O8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 19.0\u00b0(0.37), 21.9\u00b0(0.16), 30.9\u00b0(0.1), 36.9\u00b0(0.41), 44.6\u00b0(0.66), 48.7\u00b0(0.07), 58.7\u00b0(0.17), 64.4\u00b0(0.18), 65.4\u00b0(0.19), 82.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52142", "output": "5.79 5.79 5.79\n59 59 59\nLi 0.005 0.005 0.005\nLi 0.245 0.245 0.245\nLi 0.625 0.625 0.625\nMn 0.125 0.625 0.625\nMn 0.625 0.125 0.625\nMn 0.625 0.625 0.125\nO 0.386 0.386 0.386\nO 0.375 0.375 0.835\nO 0.375 0.835 0.375\nO 0.835 0.375 0.375\nO 0.415 0.875 0.875\nO 0.875 0.875 0.415\nO 0.875 0.415 0.875\nO 0.864 0.864 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Ca2MgSi2N6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.29), 17.6\u00b0(0.33), 18.1\u00b0(0.16), 22.9\u00b0(0.37), 24.1\u00b0(0.54), 24.6\u00b0(0.14), 33.4\u00b0(0.64), 34.7\u00b0(0.7), 35.8\u00b0(1.0), 42.9\u00b0(0.38), 44.4\u00b0(0.15), 46.3\u00b0(0.64), 48.8\u00b0(0.27), 54.7\u00b0(0.6), 56.3\u00b0(0.27), 58.0\u00b0(0.18), 68.4\u00b0(0.09), 73.3\u00b0(0.24), 77.6\u00b0(0.12), 79.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35164", "output": "5.62 5.72 5.72\n118 92 92\nLi 0.626 0.988 0.332\nLi 0.626 0.332 0.988\nLi 0.374 0.012 0.668\nLi 0.374 0.668 0.012\nCa -0.000 0.322 0.678\nCa 0.000 0.678 0.322\nMg 0.000 0.000 0.000\nSi 0.368 0.320 0.320\nSi 0.632 0.680 0.680\nN 0.311 0.623 0.623\nN 0.689 0.377 0.377\nN 0.253 0.031 0.321\nN 0.253 0.321 0.031\nN 0.747 0.969 0.679\nN 0.747 0.679 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd2Pd.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.24), 30.9\u00b0(1.0), 32.2\u00b0(0.34), 34.1\u00b0(0.71), 35.4\u00b0(0.3), 37.2\u00b0(0.33), 39.2\u00b0(0.43), 39.8\u00b0(0.57), 40.4\u00b0(0.73), 44.5\u00b0(0.12), 54.8\u00b0(0.17), 56.0\u00b0(0.19), 56.5\u00b0(0.12), 58.5\u00b0(0.18), 58.8\u00b0(0.15), 64.6\u00b0(0.21), 66.5\u00b0(0.16), 67.5\u00b0(0.15), 71.7\u00b0(0.11), 81.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91621", "output": "4.47 5.78 8.14\n90 90 112\nSr 0.066 0.132 0.250\nSr 0.934 0.868 0.750\nCd 0.356 0.711 0.445\nCd 0.644 0.289 0.555\nCd 0.356 0.711 0.055\nCd 0.644 0.289 0.945\nPd 0.779 0.558 0.250\nPd 0.221 0.442 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBN.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.3), 14.2\u00b0(1.0), 19.4\u00b0(0.46), 20.1\u00b0(0.46), 24.1\u00b0(0.3), 26.4\u00b0(0.09), 28.6\u00b0(0.18), 30.1\u00b0(0.25), 31.5\u00b0(0.14), 32.0\u00b0(0.27), 33.4\u00b0(0.19), 34.7\u00b0(0.23), 39.3\u00b0(0.12), 42.0\u00b0(0.19), 42.7\u00b0(0.1), 45.2\u00b0(0.08), 45.9\u00b0(0.09), 48.0\u00b0(0.1), 52.2\u00b0(0.11), 53.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119904", "output": "6.25 6.25 6.75\n90 90 90\nBa 0.000 0.000 0.669\nB 0.000 0.000 0.218\nN 0.000 0.000 0.026"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2.\nThe XRD pattern shows main peaks at: 3.2\u00b0(0.65), 6.5\u00b0(0.05), 13.0\u00b0(0.75), 16.2\u00b0(0.1), 30.1\u00b0(1.0), 31.5\u00b0(0.63), 32.7\u00b0(0.11), 34.2\u00b0(0.9), 53.0\u00b0(0.8), 54.8\u00b0(0.1), 62.2\u00b0(0.13), 63.0\u00b0(0.06), 64.6\u00b0(0.14), 86.1\u00b0(0.1), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-582", "output": "3.45 3.45 27.34\n90 90 120\nNb 0.000 0.000 0.500\nNb 0.000 0.000 0.234\nNb 0.333 0.667 0.000\nNb 0.000 0.000 0.766\nSe 0.000 0.000 0.412\nSe 0.667 0.333 0.062\nSe 0.667 0.333 0.704\nSe 0.333 0.667 0.172\nSe 0.667 0.333 0.938\nSe 0.667 0.333 0.296\nSe 0.000 0.000 0.588\nSe 0.333 0.667 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrU4O10.\nThe XRD pattern shows main peaks at: 5.7\u00b0(0.1), 28.8\u00b0(1.0), 33.4\u00b0(0.44), 47.8\u00b0(0.28), 56.8\u00b0(0.14), 59.6\u00b0(0.09), 77.4\u00b0(0.12), 79.8\u00b0(0.09), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120490", "output": "15.57 15.57 15.57\n14 14 14\nZr 0.000 0.000 0.000\nU 0.602 0.602 0.602\nU 0.201 0.201 0.201\nU 0.799 0.799 0.799\nU 0.398 0.398 0.398\nO 0.047 0.047 0.047\nO 0.850 0.850 0.850\nO 0.449 0.449 0.449\nO 0.653 0.653 0.653\nO 0.252 0.252 0.252\nO 0.347 0.347 0.347\nO 0.150 0.150 0.150\nO 0.748 0.748 0.748\nO 0.953 0.953 0.953\nO 0.551 0.551 0.551"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NdDyTi2Cu2O11.\nThe XRD pattern shows main peaks at: 5.6\u00b0(0.13), 11.2\u00b0(0.07), 22.8\u00b0(0.16), 32.2\u00b0(1.0), 36.5\u00b0(0.09), 39.8\u00b0(0.25), 46.5\u00b0(0.31), 52.3\u00b0(0.07), 57.7\u00b0(0.33), 67.8\u00b0(0.09), 77.1\u00b0(0.12), 81.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139853", "output": "3.91 3.91 15.83\n90 90 90\nBa 0.500 0.500 0.269\nBa 0.500 0.500 0.731\nNd 0.500 0.500 0.000\nDy 0.500 0.500 0.500\nTi 0.000 0.000 0.128\nTi 0.000 0.000 0.872\nCu 0.000 0.000 0.400\nCu 0.000 0.000 0.600\nO 0.000 0.500 0.590\nO 0.000 0.500 0.410\nO 0.000 0.000 0.000\nO 0.500 0.000 0.886\nO 0.000 0.000 0.755\nO 0.000 0.500 0.886\nO 0.000 0.500 0.114\nO 0.500 0.000 0.410\nO 0.000 0.000 0.245\nO 0.500 0.000 0.114\nO 0.500 0.000 0.590"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMg3.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.41), 24.1\u00b0(1.0), 28.4\u00b0(0.44), 32.9\u00b0(0.22), 35.8\u00b0(0.24), 37.6\u00b0(0.91), 39.6\u00b0(0.09), 46.3\u00b0(0.25), 47.7\u00b0(0.31), 49.4\u00b0(0.14), 50.2\u00b0(0.09), 57.7\u00b0(0.1), 58.7\u00b0(0.17), 63.2\u00b0(0.1), 64.4\u00b0(0.14), 65.5\u00b0(0.18), 70.7\u00b0(0.19), 71.8\u00b0(0.14), 72.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33873", "output": "6.29 6.29 5.01\n90 90 119\nHf 0.667 0.333 0.250\nHf 0.333 0.667 0.750\nMg 0.168 0.337 0.250\nMg 0.663 0.832 0.250\nMg 0.168 0.832 0.250\nMg 0.832 0.168 0.750\nMg 0.337 0.168 0.750\nMg 0.832 0.663 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHo2Ru.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.13), 26.0\u00b0(0.33), 37.1\u00b0(1.0), 43.7\u00b0(0.06), 45.8\u00b0(0.11), 53.4\u00b0(0.2), 60.3\u00b0(0.14), 66.8\u00b0(0.39), 78.9\u00b0(0.13), 84.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39878", "output": "4.85 4.85 4.85\n60 60 60\nLi 0.250 0.250 0.250\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCu6ClO8.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.25), 33.8\u00b0(1.0), 39.2\u00b0(0.33), 56.6\u00b0(0.46), 67.6\u00b0(0.36), 71.0\u00b0(0.08), 84.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85469", "output": "6.50 6.50 6.50\n60 60 60\nIn 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 1.000\nCu 0.000 0.500 0.500\nCu 1.000 0.500 0.000\nCu 0.000 1.000 0.500\nCu 0.500 -0.000 0.000\nCl 1.000 -0.000 0.000\nO 0.643 0.072 0.643\nO 0.072 0.643 0.643\nO 0.643 0.643 0.072\nO 0.928 0.357 0.357\nO 0.643 0.643 0.643\nO 0.357 0.357 0.357\nO 0.357 0.928 0.357\nO 0.357 0.357 0.928"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeRe.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 27.3\u00b0(0.29), 38.2\u00b0(0.29), 40.7\u00b0(0.76), 41.5\u00b0(0.16), 47.6\u00b0(0.45), 57.7\u00b0(0.2), 69.1\u00b0(0.11), 70.2\u00b0(0.17), 70.8\u00b0(0.09), 75.8\u00b0(0.1), 83.4\u00b0(0.1), 83.9\u00b0(0.11), 85.0\u00b0(0.07), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74340", "output": "2.72 2.72 6.53\n90 90 119\nTi 0.667 0.333 0.680\nBe 0.000 0.000 0.010\nRe 0.333 0.667 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSc2I6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.09), 23.8\u00b0(0.11), 26.1\u00b0(0.18), 27.2\u00b0(1.0), 35.6\u00b0(0.28), 41.8\u00b0(0.26), 50.0\u00b0(0.16), 50.6\u00b0(0.16), 56.1\u00b0(0.06), 67.6\u00b0(0.11), 72.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170835", "output": "7.48 7.48 13.65\n90 90 120\nNa 0.333 0.667 0.876\nNa 0.667 0.333 0.376\nSc 0.000 0.000 0.126\nSc 0.000 0.000 0.376\nSc 0.000 0.000 0.626\nSc 0.000 0.000 0.876\nI 0.982 0.674 0.002\nI 0.309 0.983 0.249\nI 0.017 0.326 0.249\nI 0.326 0.309 0.002\nI 0.309 0.326 0.502\nI 0.691 0.018 0.002\nI 0.326 0.017 0.749\nI 0.674 0.691 0.249\nI 0.691 0.674 0.749\nI 0.018 0.691 0.502\nI 0.674 0.982 0.502\nI 0.983 0.309 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SiS3.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.12), 28.0\u00b0(1.0), 28.9\u00b0(0.5), 31.6\u00b0(0.97), 40.7\u00b0(0.35), 49.5\u00b0(0.66), 53.0\u00b0(0.68), 57.9\u00b0(0.1), 58.4\u00b0(0.35), 59.9\u00b0(0.13), 75.4\u00b0(0.24), 81.4\u00b0(0.11), 84.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57172", "output": "6.38 6.38 6.18\n90 90 120\nCu 0.332 0.000 0.378\nCu 0.000 0.000 0.853\nCu 0.668 0.668 0.378\nCu 0.000 0.332 0.378\nSi 0.667 0.333 0.855\nSi 0.333 0.667 0.855\nS 0.355 -0.000 0.007\nS -0.000 0.355 0.007\nS 0.333 0.667 0.520\nS 0.645 0.645 0.007\nS 0.000 0.000 0.491\nS 0.667 0.333 0.520"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 41.6\u00b0(0.16), 51.7\u00b0(0.33), 68.4\u00b0(0.12), 83.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91771", "output": "4.34 4.34 17.15\n90 90 90\nCa 0.000 0.500 0.687\nCa -0.000 0.500 0.187\nCa -0.000 0.500 0.437\nCa 0.000 0.500 0.937\nCa 0.500 -0.000 0.813\nCa 0.500 0.000 0.313\nCa 0.500 -0.000 0.563\nCa 0.500 0.000 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3Bi.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.23), 34.3\u00b0(0.29), 37.1\u00b0(1.0), 48.2\u00b0(0.16), 58.5\u00b0(0.19), 63.3\u00b0(0.22), 69.6\u00b0(0.22), 71.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102499", "output": "6.31 6.31 5.23\n90 90 120\nHf 0.161 0.323 0.250\nHf 0.677 0.839 0.250\nHf 0.161 0.839 0.250\nHf 0.839 0.677 0.750\nHf 0.323 0.161 0.750\nHf 0.839 0.161 0.750\nBi 0.333 0.667 0.750\nBi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSi2.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.4), 29.0\u00b0(0.58), 33.7\u00b0(1.0), 35.6\u00b0(0.56), 42.4\u00b0(0.52), 46.7\u00b0(0.72), 55.9\u00b0(0.05), 58.8\u00b0(0.18), 60.0\u00b0(0.3), 64.9\u00b0(0.13), 78.2\u00b0(0.15), 83.6\u00b0(0.14), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85882", "output": "3.89 3.89 10.35\n79 79 59\nCa 0.080 0.080 0.759\nCa 0.920 0.920 0.241\nSi 0.183 0.183 0.451\nSi 0.817 0.817 0.549\nSi 0.348 0.348 0.957\nSi 0.652 0.652 0.043"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAsRh5.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.11), 25.8\u00b0(0.13), 34.4\u00b0(0.29), 39.4\u00b0(0.11), 41.5\u00b0(1.0), 45.5\u00b0(0.46), 53.4\u00b0(0.09), 61.7\u00b0(0.12), 66.4\u00b0(0.14), 72.7\u00b0(0.15), 77.3\u00b0(0.1), 80.0\u00b0(0.05), 81.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187993", "output": "3.99 3.99 6.87\n90 90 90\nRh 0.000 0.500 0.284\nRh -0.000 0.500 0.716\nRh 0.500 0.000 0.284\nRh 0.500 -0.000 0.716\nRh 0.000 0.000 0.000\nAs 0.000 0.000 0.500\nHf 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSb.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.98), 24.2\u00b0(0.6), 30.1\u00b0(0.49), 30.7\u00b0(1.0), 35.6\u00b0(0.17), 39.5\u00b0(0.93), 43.5\u00b0(0.19), 47.7\u00b0(0.14), 49.5\u00b0(0.08), 53.0\u00b0(0.07), 54.2\u00b0(0.2), 54.6\u00b0(0.19), 59.4\u00b0(0.3), 60.6\u00b0(0.25), 63.9\u00b0(0.11), 69.4\u00b0(0.18), 76.8\u00b0(0.14), 84.9\u00b0(0.1), 86.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138026", "output": "5.82 5.82 3.68\n90 90 120\nBa 0.333 0.667 0.000\nSb 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AlAgCl6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.2), 17.7\u00b0(0.6), 25.2\u00b0(0.61), 29.6\u00b0(0.08), 30.9\u00b0(0.25), 35.9\u00b0(1.0), 40.3\u00b0(0.08), 51.6\u00b0(0.57), 64.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110672", "output": "7.08 7.08 7.08\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAl 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nCl 0.767 0.233 0.233\nCl 0.233 0.233 0.767\nCl 0.233 0.767 0.767\nCl 0.233 0.767 0.233\nCl 0.767 0.233 0.767\nCl 0.767 0.767 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KO2F.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.2), 24.3\u00b0(0.07), 26.5\u00b0(0.06), 29.8\u00b0(0.24), 33.2\u00b0(0.1), 34.8\u00b0(0.19), 36.3\u00b0(0.17), 39.9\u00b0(0.35), 40.3\u00b0(1.0), 45.3\u00b0(0.07), 46.4\u00b0(0.12), 49.8\u00b0(0.11), 53.2\u00b0(0.07), 54.0\u00b0(0.09), 54.6\u00b0(0.12), 68.5\u00b0(0.06), 69.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94797", "output": "3.36 4.01 9.04\n90 90 90\nK 0.500 0.545 0.563\nK 0.500 0.455 0.063\nO 0.500 0.957 0.299\nO 0.500 0.043 0.799\nO 0.000 0.715 0.826\nO 0.000 0.285 0.326\nF 0.000 0.048 0.539\nF 0.000 0.952 0.039"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2In.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.44), 23.1\u00b0(0.63), 28.7\u00b0(0.76), 30.8\u00b0(0.31), 37.1\u00b0(1.0), 41.0\u00b0(0.38), 46.1\u00b0(0.11), 47.1\u00b0(0.12), 47.6\u00b0(0.36), 52.2\u00b0(0.15), 56.1\u00b0(0.21), 59.4\u00b0(0.12), 64.2\u00b0(0.18), 64.6\u00b0(0.14), 67.3\u00b0(0.12), 68.1\u00b0(0.07), 72.2\u00b0(0.26), 79.1\u00b0(0.11), 80.9\u00b0(0.09), 86.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67559", "output": "4.40 4.40 3.86\n90 90 90\nCa 0.500 0.500 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nIn 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTlTe2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.06), 27.8\u00b0(1.0), 37.9\u00b0(0.4), 41.4\u00b0(0.37), 44.5\u00b0(0.06), 50.6\u00b0(0.19), 57.4\u00b0(0.11), 62.4\u00b0(0.15), 67.3\u00b0(0.17), 73.2\u00b0(0.11), 75.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36646", "output": "4.36 4.36 8.52\n75 75 60\nLu 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nTe 0.764 0.764 0.709\nTe 0.236 0.236 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfH8C6O4.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 19.2\u00b0(0.18), 20.4\u00b0(0.13), 20.8\u00b0(0.15), 24.1\u00b0(0.11), 25.3\u00b0(0.14), 26.3\u00b0(0.21), 26.8\u00b0(0.1), 28.9\u00b0(0.06), 29.8\u00b0(0.12), 30.6\u00b0(0.11), 31.2\u00b0(0.07), 32.3\u00b0(0.08), 38.9\u00b0(0.07), 40.6\u00b0(0.09), 41.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112157", "output": "3.82 4.67 9.45\n78 86 71\nHf 0.036 0.833 0.307\nH 0.787 0.207 0.915\nH 0.314 0.328 0.880\nH 0.806 0.744 0.852\nH 0.323 0.886 0.854\nH 0.063 0.335 0.671\nH 0.676 0.225 0.645\nH 0.258 0.727 0.634\nH 0.603 0.903 0.601\nC 0.535 0.397 0.920\nC 0.555 0.698 0.825\nC 0.541 0.700 0.663\nC 0.888 0.447 0.453\nC 0.798 0.413 0.614\nC 0.442 0.405 0.078\nO 0.208 0.646 0.112\nO 0.980 0.161 0.413\nO 0.588 0.661 0.361\nO 0.580 0.162 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3V4FeO8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.66), 21.6\u00b0(0.1), 36.3\u00b0(0.25), 37.6\u00b0(0.12), 38.0\u00b0(0.16), 43.9\u00b0(1.0), 48.2\u00b0(0.07), 57.8\u00b0(0.05), 63.2\u00b0(0.11), 63.8\u00b0(0.25), 80.4\u00b0(0.05), 81.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111937", "output": "5.84 5.84 5.89\n59 59 59\nLi -0.000 0.500 0.000\nLi 0.500 -0.000 0.000\nLi -0.000 -0.000 0.500\nV 0.500 0.500 0.500\nV 0.000 0.000 0.000\nV 0.500 -0.000 0.500\nV -0.000 0.500 0.500\nFe 0.500 0.500 -0.000\nO 0.745 0.745 0.743\nO 0.254 0.746 0.243\nO 0.746 0.254 0.243\nO 0.255 0.255 0.257\nO 0.248 0.248 0.752\nO 0.746 0.254 0.757\nO 0.254 0.746 0.757\nO 0.752 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Cu8S6.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.15), 12.3\u00b0(1.0), 31.1\u00b0(0.15), 31.7\u00b0(0.21), 35.6\u00b0(0.55), 38.6\u00b0(0.31), 43.6\u00b0(0.24), 44.4\u00b0(0.22), 47.1\u00b0(0.23), 49.3\u00b0(0.16), 51.9\u00b0(0.06), 53.0\u00b0(0.11), 53.8\u00b0(0.05), 56.1\u00b0(0.05), 57.0\u00b0(0.07), 58.4\u00b0(0.06), 70.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96742", "output": "3.86 8.84 9.69\n104 90 102\nK 0.500 0.000 0.000\nK 0.309 0.619 0.701\nK 0.691 0.381 0.299\nCu 0.094 0.187 0.800\nCu 0.905 0.810 0.466\nCu 0.095 0.190 0.534\nCu 0.304 0.607 0.091\nCu 0.518 0.036 0.642\nCu 0.482 0.964 0.358\nCu 0.696 0.393 0.909\nCu 0.906 0.813 0.200\nS 0.042 0.084 0.294\nS 0.958 0.916 0.706\nS 0.342 0.684 0.354\nS 0.839 0.678 0.973\nS 0.161 0.322 0.027\nS 0.658 0.316 0.646"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSb.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.42), 33.8\u00b0(1.0), 42.9\u00b0(0.36), 47.2\u00b0(0.09), 50.0\u00b0(0.06), 53.8\u00b0(0.09), 55.7\u00b0(0.25), 65.7\u00b0(0.2), 72.8\u00b0(0.23), 78.6\u00b0(0.06), 79.1\u00b0(0.09), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126687", "output": "4.22 4.22 3.85\n90 90 120\nTm 0.333 0.667 0.750\nSb 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6V2OF11.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.2), 19.1\u00b0(0.5), 20.2\u00b0(0.58), 21.5\u00b0(0.67), 24.3\u00b0(0.36), 25.1\u00b0(0.26), 32.0\u00b0(0.19), 32.7\u00b0(0.1), 33.3\u00b0(0.15), 35.6\u00b0(0.15), 39.0\u00b0(0.1), 39.5\u00b0(0.11), 41.1\u00b0(1.0), 49.8\u00b0(0.13), 54.3\u00b0(0.46), 54.7\u00b0(0.25), 64.4\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165762", "output": "5.02 5.42 8.85\n85 73 117\nLi 0.149 0.342 0.054\nLi 0.364 0.411 0.693\nLi 0.647 0.604 0.334\nLi 0.830 0.623 0.930\nLi 0.880 0.149 0.412\nLi 0.640 0.130 0.817\nV 0.172 0.900 0.570\nV 0.345 0.853 0.177\nO 0.379 0.876 0.373\nF 0.079 0.557 0.709\nF 0.069 0.023 0.215\nF 0.559 0.634 0.134\nF 0.251 0.278 0.471\nF 0.248 0.776 0.978\nF 0.765 0.730 0.531\nF 0.733 0.196 0.038\nF 0.460 0.376 0.873\nF 0.563 0.119 0.613\nF 0.947 0.475 0.275\nF 0.953 0.976 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiSn.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.88), 24.5\u00b0(0.57), 30.9\u00b0(0.63), 32.3\u00b0(1.0), 37.4\u00b0(0.14), 41.0\u00b0(0.9), 45.3\u00b0(0.22), 50.3\u00b0(0.1), 54.0\u00b0(0.11), 56.7\u00b0(0.23), 57.6\u00b0(0.19), 61.0\u00b0(0.31), 63.5\u00b0(0.26), 67.6\u00b0(0.12), 73.1\u00b0(0.17), 79.9\u00b0(0.16), 88.1\u00b0(0.11), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178966", "output": "5.55 5.55 3.63\n90 90 120\nSr 0.667 0.333 0.500\nLi 0.000 -0.000 0.000\nSn 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmXe.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.43), 27.8\u00b0(0.22), 30.1\u00b0(1.0), 36.3\u00b0(0.19), 45.1\u00b0(0.32), 46.9\u00b0(0.07), 49.2\u00b0(0.17), 54.9\u00b0(0.25), 55.4\u00b0(0.06), 58.7\u00b0(0.14), 67.1\u00b0(0.1), 68.9\u00b0(0.1), 70.3\u00b0(0.12), 80.1\u00b0(0.12), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128594", "output": "3.71 3.71 7.75\n90 90 120\nPm 0.333 0.667 0.250\nXe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Hg.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.43), 24.4\u00b0(1.0), 28.6\u00b0(0.45), 33.2\u00b0(0.2), 36.2\u00b0(0.2), 37.9\u00b0(0.78), 40.0\u00b0(0.1), 46.8\u00b0(0.25), 48.2\u00b0(0.35), 49.9\u00b0(0.12), 50.7\u00b0(0.1), 58.4\u00b0(0.1), 59.3\u00b0(0.15), 63.9\u00b0(0.1), 66.3\u00b0(0.16), 71.5\u00b0(0.18), 72.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106556", "output": "6.24 6.24 4.96\n90 90 120\nMg 0.168 0.337 0.250\nMg 0.168 0.832 0.250\nMg 0.663 0.832 0.250\nMg 0.337 0.168 0.750\nMg 0.832 0.168 0.750\nMg 0.832 0.663 0.750\nHg 0.667 0.333 0.250\nHg 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSbAu.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.55), 26.8\u00b0(0.64), 33.2\u00b0(0.3), 33.5\u00b0(1.0), 38.9\u00b0(0.1), 43.4\u00b0(0.94), 47.9\u00b0(0.12), 55.2\u00b0(0.08), 60.0\u00b0(0.19), 66.2\u00b0(0.3), 66.9\u00b0(0.27), 70.5\u00b0(0.12), 76.9\u00b0(0.19), 86.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113742", "output": "5.34 5.34 3.33\n90 90 120\nCa 0.333 0.667 0.000\nSb 0.667 0.333 0.000\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCd.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.29), 33.2\u00b0(1.0), 39.5\u00b0(0.14), 47.1\u00b0(0.23), 48.3\u00b0(0.13), 58.8\u00b0(0.19), 63.1\u00b0(0.2), 67.7\u00b0(0.13), 78.5\u00b0(0.17), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127805", "output": "3.86 3.86 4.56\n90 90 120\nYb 0.667 0.333 0.750\nCd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeInOs2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.35), 29.8\u00b0(0.07), 32.9\u00b0(0.49), 41.0\u00b0(1.0), 41.9\u00b0(0.12), 42.6\u00b0(0.49), 45.0\u00b0(0.08), 56.9\u00b0(0.07), 61.3\u00b0(0.16), 61.9\u00b0(0.15), 71.9\u00b0(0.1), 73.6\u00b0(0.14), 76.9\u00b0(0.31), 77.5\u00b0(0.08), 80.8\u00b0(0.1), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67624", "output": "3.00 3.00 6.47\n90 90 90\nBe 0.000 0.000 0.438\nIn 0.500 0.500 0.737\nOs 0.000 0.000 0.028\nOs 0.500 0.500 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaWO3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.06), 31.0\u00b0(1.0), 44.4\u00b0(0.27), 55.2\u00b0(0.38), 64.6\u00b0(0.16), 73.4\u00b0(0.17), 81.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181241", "output": "4.08 4.08 4.08\n90 90 90\nBa 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2MnSe4.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.53), 26.0\u00b0(0.75), 31.5\u00b0(0.94), 34.4\u00b0(0.11), 41.3\u00b0(0.32), 45.1\u00b0(1.0), 47.3\u00b0(0.15), 52.8\u00b0(0.11), 56.0\u00b0(0.24), 57.9\u00b0(0.08), 62.8\u00b0(0.17), 65.7\u00b0(0.16), 71.9\u00b0(0.06), 74.7\u00b0(0.15), 83.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175873", "output": "8.04 8.04 8.04\n60 60 60\nMn 0.750 0.750 0.750\nMn 0.000 0.000 0.000\nLu 0.375 0.375 0.875\nLu 0.875 0.375 0.375\nLu 0.375 0.375 0.375\nLu 0.375 0.875 0.375\nSe 0.621 0.621 0.137\nSe 0.137 0.621 0.621\nSe 0.621 0.621 0.621\nSe 0.621 0.137 0.621\nSe 0.129 0.129 0.613\nSe 0.613 0.129 0.129\nSe 0.129 0.129 0.129\nSe 0.129 0.613 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeO2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 26.8\u00b0(0.6), 35.7\u00b0(0.21), 38.0\u00b0(0.13), 39.2\u00b0(0.11), 42.2\u00b0(0.18), 44.6\u00b0(0.35), 45.0\u00b0(0.67), 47.4\u00b0(0.1), 58.4\u00b0(0.09), 62.6\u00b0(0.14), 63.9\u00b0(0.09), 65.2\u00b0(0.36), 67.1\u00b0(0.08), 73.6\u00b0(0.06), 81.3\u00b0(0.08), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48101", "output": "2.79 4.06 5.83\n90 90 90\nLi 0.500 0.500 0.107\nLi 0.000 0.000 0.893\nFe 0.500 0.500 0.632\nFe 0.000 0.000 0.368\nO 0.000 0.500 0.394\nO 0.000 0.500 0.852\nO 0.500 0.000 0.148\nO 0.500 0.000 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2InO3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.83), 22.6\u00b0(1.0), 27.2\u00b0(0.2), 33.3\u00b0(0.36), 35.2\u00b0(0.15), 35.7\u00b0(0.3), 38.0\u00b0(0.09), 41.8\u00b0(0.24), 45.2\u00b0(0.19), 46.2\u00b0(0.17), 47.2\u00b0(0.14), 47.5\u00b0(0.13), 50.6\u00b0(0.07), 52.8\u00b0(0.08), 54.4\u00b0(0.21), 56.1\u00b0(0.09), 58.5\u00b0(0.07), 61.3\u00b0(0.09), 64.9\u00b0(0.11), 72.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183148", "output": "5.20 5.20 3.28\n90 90 49\nLi 0.852 0.852 0.998\nLi 0.148 0.148 0.002\nIn 0.500 0.500 0.500\nO 0.649 0.649 0.003\nO 1.000 1.000 0.500\nO 0.351 0.351 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZr2Nb.\nThe XRD pattern shows main peaks at: 34.7\u00b0(1.0), 49.9\u00b0(0.18), 62.2\u00b0(0.34), 73.3\u00b0(0.1), 83.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51152", "output": "5.17 5.17 5.17\n60 60 60\nSr 0.750 0.750 0.750\nZr 0.000 0.000 0.000\nZr 0.250 0.250 0.250\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2NiIr.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.3), 29.1\u00b0(0.25), 41.7\u00b0(1.0), 49.3\u00b0(0.16), 51.7\u00b0(0.08), 60.4\u00b0(0.16), 66.5\u00b0(0.07), 68.5\u00b0(0.1), 76.1\u00b0(0.32), 81.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41629", "output": "4.33 4.33 4.33\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTiClO3.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.64), 19.4\u00b0(0.28), 22.9\u00b0(0.17), 23.6\u00b0(0.21), 25.9\u00b0(1.0), 29.2\u00b0(0.19), 30.9\u00b0(0.26), 33.5\u00b0(0.12), 36.1\u00b0(0.52), 36.6\u00b0(0.25), 37.6\u00b0(0.19), 38.4\u00b0(0.2), 39.5\u00b0(0.12), 40.5\u00b0(0.12), 42.3\u00b0(0.13), 44.7\u00b0(0.13), 46.0\u00b0(0.12), 47.3\u00b0(0.21), 48.1\u00b0(0.11), 49.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145293", "output": "5.28 5.28 9.57\n74 74 42\nLu 0.276 0.276 0.202\nLu 0.724 0.724 0.798\nTi 0.883 0.883 0.426\nTi 0.117 0.117 0.574\nCl 0.614 0.614 0.094\nCl 0.386 0.386 0.906\nO 0.849 0.849 0.242\nO 0.151 0.151 0.758\nO 0.669 0.669 0.568\nO 0.331 0.331 0.432\nO 0.921 0.921 0.628\nO 0.079 0.079 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2YAuF6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.17), 19.3\u00b0(0.7), 27.4\u00b0(1.0), 32.3\u00b0(0.15), 39.2\u00b0(0.45), 44.1\u00b0(0.31), 48.5\u00b0(0.45), 56.6\u00b0(0.25), 64.1\u00b0(0.2), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99593", "output": "6.50 6.50 6.50\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nY 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nF 0.766 0.234 0.234\nF 0.234 0.234 0.766\nF 0.234 0.766 0.766\nF 0.234 0.766 0.234\nF 0.766 0.234 0.766\nF 0.766 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZrO.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.16), 29.1\u00b0(0.3), 30.1\u00b0(1.0), 39.6\u00b0(0.11), 46.4\u00b0(0.23), 52.2\u00b0(0.21), 55.7\u00b0(0.26), 56.3\u00b0(0.16), 72.4\u00b0(0.08), 75.9\u00b0(0.14), 79.4\u00b0(0.08), 83.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184653", "output": "3.91 3.91 6.14\n90 90 120\nSr 0.667 0.333 0.500\nZr 0.000 0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YLuO3.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.18), 28.1\u00b0(0.48), 29.1\u00b0(1.0), 31.6\u00b0(0.68), 35.4\u00b0(0.31), 45.8\u00b0(0.29), 49.9\u00b0(0.36), 58.3\u00b0(0.37), 58.8\u00b0(0.12), 60.3\u00b0(0.11), 62.7\u00b0(0.07), 70.1\u00b0(0.08), 80.7\u00b0(0.1), 82.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50972", "output": "3.65 3.65 12.70\n90 90 119\nY 0.000 0.000 1.000\nY 0.000 0.000 0.500\nLu 0.333 0.667 0.750\nLu 0.667 0.333 0.250\nO 0.333 0.667 0.921\nO 0.333 0.667 0.579\nO 0.000 0.000 0.750\nO 0.000 0.000 0.250\nO 0.667 0.333 0.079\nO 0.667 0.333 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ge4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.06), 25.3\u00b0(0.2), 26.8\u00b0(0.27), 30.3\u00b0(0.47), 33.8\u00b0(0.76), 34.7\u00b0(1.0), 36.2\u00b0(0.09), 38.9\u00b0(0.29), 42.6\u00b0(0.31), 45.0\u00b0(0.34), 46.9\u00b0(0.14), 52.6\u00b0(0.13), 55.2\u00b0(0.08), 57.9\u00b0(0.14), 63.7\u00b0(0.13), 66.4\u00b0(0.1), 75.8\u00b0(0.07), 76.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153005", "output": "5.66 5.66 14.20\n90 90 138\nEr 0.668 0.332 0.097\nEr 0.332 0.668 0.597\nEr 0.668 0.332 0.403\nEr 0.332 0.668 0.903\nEr 0.950 0.050 0.250\nEr 0.050 0.950 0.750\nGe 0.622 0.378 0.891\nGe 0.378 0.622 0.391\nGe 0.622 0.378 0.609\nGe 0.378 0.622 0.109\nGe 0.220 0.780 0.250\nGe 0.780 0.220 0.750\nGe 0.000 0.000 0.000\nGe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTiF4.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 27.3\u00b0(0.3), 32.1\u00b0(0.36), 35.0\u00b0(0.26), 35.7\u00b0(0.15), 42.6\u00b0(0.06), 46.0\u00b0(0.28), 47.7\u00b0(0.31), 53.9\u00b0(0.24), 54.4\u00b0(0.16), 56.4\u00b0(0.06), 59.6\u00b0(0.06), 66.4\u00b0(0.06), 67.2\u00b0(0.08), 68.5\u00b0(0.21), 73.9\u00b0(0.06), 75.6\u00b0(0.08), 76.4\u00b0(0.05), 86.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186445", "output": "3.94 3.94 6.53\n90 90 90\nRb -0.000 0.000 0.000\nTi 0.500 0.500 0.500\nF 0.500 0.500 0.798\nF 0.500 0.500 0.202\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiH2ClO.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.1), 33.3\u00b0(1.0), 41.1\u00b0(0.08), 48.0\u00b0(0.14), 59.7\u00b0(0.19), 69.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154901", "output": "5.39 5.39 7.57\n90 90 90\nLi 0.819 0.181 0.250\nLi 0.181 0.819 0.750\nLi 0.500 0.500 0.500\nLi 0.500 0.500 0.000\nH 0.714 0.082 0.572\nH 0.714 0.082 0.928\nH 0.286 0.918 0.428\nH 0.918 0.286 0.572\nH 0.082 0.714 0.072\nH 0.286 0.918 0.072\nH 0.082 0.714 0.428\nH 0.918 0.286 0.928\nCl 0.713 0.765 0.750\nCl 0.765 0.713 0.250\nCl 0.235 0.287 0.750\nCl 0.287 0.235 0.250\nO 0.766 0.234 0.992\nO 0.234 0.766 0.492\nO 0.766 0.234 0.508\nO 0.234 0.766 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiIO2.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.16), 25.6\u00b0(0.41), 29.1\u00b0(1.0), 37.2\u00b0(0.34), 45.7\u00b0(0.35), 47.3\u00b0(0.29), 52.5\u00b0(0.06), 53.7\u00b0(0.13), 60.4\u00b0(0.16), 62.2\u00b0(0.23), 66.2\u00b0(0.12), 73.4\u00b0(0.08), 74.4\u00b0(0.15), 78.4\u00b0(0.07), 85.1\u00b0(0.06), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138242", "output": "3.41 3.41 6.97\n90 90 90\nBi 0.500 0.500 0.553\nI 0.000 0.000 0.044\nO 0.000 0.000 0.555\nO 0.500 0.500 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2YInF6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.48), 26.8\u00b0(1.0), 38.2\u00b0(0.48), 42.9\u00b0(0.21), 47.3\u00b0(0.4), 55.2\u00b0(0.28), 69.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100880", "output": "6.66 6.66 6.66\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nY 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nF 0.770 0.230 0.230\nF 0.230 0.230 0.770\nF 0.230 0.770 0.770\nF 0.230 0.770 0.230\nF 0.770 0.230 0.770\nF 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCr.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.91), 44.5\u00b0(1.0), 55.2\u00b0(0.21), 64.7\u00b0(0.14), 73.5\u00b0(0.25), 81.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127336", "output": "2.88 2.88 2.88\n90 90 90\nLi 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbB2C2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.93), 24.7\u00b0(0.26), 33.5\u00b0(0.4), 34.4\u00b0(1.0), 42.1\u00b0(0.55), 48.1\u00b0(0.18), 50.7\u00b0(0.1), 54.2\u00b0(0.29), 54.8\u00b0(0.22), 56.6\u00b0(0.18), 60.5\u00b0(0.25), 62.1\u00b0(0.13), 72.5\u00b0(0.1), 75.9\u00b0(0.11), 77.4\u00b0(0.2), 80.2\u00b0(0.08), 80.7\u00b0(0.09), 84.7\u00b0(0.08), 85.5\u00b0(0.12), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21632", "output": "5.35 5.35 3.60\n90 90 90\nTb 0.500 0.500 0.000\nTb 0.000 0.000 0.000\nB 0.137 0.637 0.500\nB 0.637 0.863 0.500\nB 0.863 0.363 0.500\nB 0.363 0.137 0.500\nC 0.838 0.662 0.500\nC 0.338 0.838 0.500\nC 0.662 0.162 0.500\nC 0.162 0.338 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHfO2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.47), 27.6\u00b0(0.49), 31.9\u00b0(0.12), 32.9\u00b0(0.85), 36.7\u00b0(1.0), 45.8\u00b0(0.09), 49.4\u00b0(0.35), 56.2\u00b0(0.3), 56.9\u00b0(0.07), 57.5\u00b0(0.2), 63.7\u00b0(0.29), 66.7\u00b0(0.12), 69.0\u00b0(0.15), 76.5\u00b0(0.11), 78.1\u00b0(0.1), 84.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186614", "output": "6.74 6.74 6.74\n28 28 28\nRb -0.000 -0.000 -0.000\nHf 0.500 0.500 0.500\nO 0.775 0.775 0.775\nO 0.225 0.225 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErPd2Pb.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.08), 37.1\u00b0(1.0), 53.5\u00b0(0.18), 66.9\u00b0(0.35), 79.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103014", "output": "4.84 4.84 4.84\n60 60 60\nEr 0.500 0.500 0.500\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3PbC.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 26.1\u00b0(0.17), 30.3\u00b0(0.68), 33.9\u00b0(0.52), 43.3\u00b0(0.5), 46.1\u00b0(0.31), 51.3\u00b0(0.08), 53.8\u00b0(0.18), 56.2\u00b0(0.13), 63.0\u00b0(0.08), 65.1\u00b0(0.17), 71.4\u00b0(0.22), 73.5\u00b0(0.13), 79.5\u00b0(0.18), 81.5\u00b0(0.06), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17694", "output": "5.91 5.91 5.91\n90 90 90\nPr 0.000 0.500 0.500\nPr 0.500 0.500 0.000\nPr 0.500 0.000 0.500\nPb 0.500 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2TaBe.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.45), 25.6\u00b0(1.0), 33.1\u00b0(0.22), 34.9\u00b0(0.42), 38.4\u00b0(0.63), 48.9\u00b0(0.17), 49.6\u00b0(0.15), 52.6\u00b0(0.09), 56.6\u00b0(0.23), 61.0\u00b0(0.15), 62.0\u00b0(0.16), 62.7\u00b0(0.14), 65.6\u00b0(0.07), 72.2\u00b0(0.11), 82.3\u00b0(0.07), 85.4\u00b0(0.12), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71969", "output": "6.00 6.00 6.00\n144 144 51\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.000\nTa 0.250 0.750 0.500\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZrN2.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.33), 32.2\u00b0(0.77), 36.7\u00b0(1.0), 51.6\u00b0(0.35), 54.2\u00b0(0.32), 61.0\u00b0(0.14), 62.7\u00b0(0.06), 63.3\u00b0(0.26), 64.4\u00b0(0.11), 67.3\u00b0(0.16), 78.1\u00b0(0.1), 82.8\u00b0(0.07), 87.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1678", "output": "6.24 6.24 6.24\n31 31 31\nSr 0.000 0.000 0.000\nZr 0.500 0.500 0.500\nN 0.766 0.766 0.766\nN 0.234 0.234 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B6O.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.61), 23.9\u00b0(0.1), 33.2\u00b0(0.09), 35.0\u00b0(1.0), 39.3\u00b0(0.71), 63.8\u00b0(0.17), 65.1\u00b0(0.23), 69.8\u00b0(0.13), 74.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9090", "output": "5.14 5.14 5.14\n63 63 63\nB 0.799 0.324 0.799\nB 0.799 0.799 0.324\nB 0.324 0.799 0.799\nB 0.676 0.201 0.201\nB 0.201 0.676 0.201\nB 0.201 0.201 0.676\nB 0.998 0.667 0.998\nB 0.998 0.998 0.667\nB 0.667 0.998 0.998\nB 0.333 0.002 0.002\nB 0.002 0.333 0.002\nB 0.002 0.002 0.333\nO 0.378 0.378 0.378\nO 0.622 0.622 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.69), 28.9\u00b0(1.0), 29.6\u00b0(0.25), 31.5\u00b0(0.1), 51.2\u00b0(0.8), 52.9\u00b0(0.1), 59.8\u00b0(0.11), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164920", "output": "3.57 3.57 28.51\n90 90 119\nTe 0.333 0.667 0.189\nTe 0.333 0.667 0.689\nTe 0.667 0.333 -0.061\nTe 0.667 0.333 0.439\nTe 0.667 0.333 0.066\nTe 0.667 0.333 0.566\nTe 0.333 0.667 0.316\nTe 0.333 0.667 0.816\nMo 0.333 0.667 0.002\nMo 0.333 0.667 0.502\nMo 0.667 0.333 0.252\nMo 0.667 0.333 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeW2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.35), 26.1\u00b0(0.07), 29.9\u00b0(0.11), 40.1\u00b0(1.0), 42.8\u00b0(0.41), 45.2\u00b0(0.07), 50.1\u00b0(0.11), 53.7\u00b0(0.1), 62.2\u00b0(0.13), 71.0\u00b0(0.18), 76.6\u00b0(0.31), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67908", "output": "4.54 4.54 4.54\n124 124 82\nTa 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nW 0.000 0.000 0.000\nW 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNiP.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.58), 45.1\u00b0(1.0), 53.4\u00b0(0.26), 65.7\u00b0(0.14), 72.4\u00b0(0.08), 83.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40790", "output": "4.02 4.02 4.02\n60 59 60\nSc 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nP 1.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Ru.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 32.6\u00b0(0.1), 46.8\u00b0(0.87), 55.5\u00b0(0.43), 68.3\u00b0(0.14), 75.4\u00b0(0.17), 86.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74346", "output": "3.89 3.89 3.89\n120 120 89\nMn 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(1.0), 25.2\u00b0(0.12), 30.5\u00b0(0.09), 35.9\u00b0(0.08), 43.6\u00b0(0.2), 50.2\u00b0(0.07), 68.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153460", "output": "3.64 2.90 14.88\n90 90 90\nAl 0.249 0.750 0.058\nAl 0.751 0.250 0.942\nAl 0.751 0.250 0.558\nAl 0.249 0.750 0.442\nH 0.526 0.750 0.823\nH 0.474 0.250 0.177\nH 0.474 0.250 0.323\nH 0.526 0.750 0.677\nO 0.751 0.750 0.034\nO 0.249 0.250 0.966\nO 0.249 0.250 0.534\nO 0.751 0.750 0.466\nO 0.747 0.750 0.860\nO 0.253 0.250 0.140\nO 0.253 0.250 0.360\nO 0.747 0.750 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UW4C4.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.07), 33.7\u00b0(0.6), 37.3\u00b0(1.0), 48.4\u00b0(0.14), 53.6\u00b0(0.1), 58.8\u00b0(0.09), 62.7\u00b0(0.22), 66.9\u00b0(0.11), 69.5\u00b0(0.16), 79.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159359", "output": "8.41 8.41 3.14\n90 90 90\nU 0.000 0.000 0.000\nU 0.500 0.500 0.500\nW 0.888 0.651 0.500\nW 0.112 0.349 0.500\nW 0.181 0.646 0.000\nW 0.819 0.354 0.000\nW 0.646 0.819 0.000\nW 0.354 0.181 0.000\nW 0.349 0.888 0.500\nW 0.651 0.112 0.500\nC 0.416 0.727 0.000\nC 0.584 0.273 0.000\nC 0.727 0.584 0.000\nC 0.273 0.416 0.000\nC 0.107 0.795 0.500\nC 0.893 0.205 0.500\nC 0.795 0.893 0.500\nC 0.205 0.107 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3SmNi4.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.07), 27.3\u00b0(0.33), 33.3\u00b0(1.0), 35.3\u00b0(0.26), 36.0\u00b0(0.33), 41.4\u00b0(0.16), 41.9\u00b0(0.44), 42.5\u00b0(0.28), 49.3\u00b0(0.17), 56.0\u00b0(0.1), 56.4\u00b0(0.14), 56.9\u00b0(0.19), 57.3\u00b0(0.1), 62.1\u00b0(0.1), 66.3\u00b0(0.07), 67.1\u00b0(0.13), 71.9\u00b0(0.1), 77.4\u00b0(0.08), 78.1\u00b0(0.1), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100797", "output": "3.70 4.25 10.16\n90 90 90\nTb 0.000 0.500 0.861\nTb 0.000 0.000 0.136\nTb 0.500 0.000 0.641\nSm 0.500 0.500 0.361\nNi 0.500 0.500 0.073\nNi 0.000 0.500 0.579\nNi 0.000 0.000 0.426\nNi 0.500 0.000 0.923"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdClO3.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.26), 27.9\u00b0(1.0), 31.5\u00b0(0.58), 38.1\u00b0(0.24), 42.6\u00b0(0.35), 45.5\u00b0(0.18), 47.1\u00b0(0.23), 50.3\u00b0(0.11), 53.9\u00b0(0.21), 56.1\u00b0(0.1), 65.8\u00b0(0.1), 67.3\u00b0(0.16), 72.9\u00b0(0.12), 75.8\u00b0(0.09), 84.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136296", "output": "4.31 4.31 4.31\n82 82 82\nCd -0.019 -0.019 -0.019\nCl 0.496 0.496 0.496\nO 0.140 0.572 0.572\nO 0.572 0.572 0.140\nO 0.572 0.140 0.572"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.32), 33.0\u00b0(1.0), 40.7\u00b0(0.22), 47.4\u00b0(0.29), 53.4\u00b0(0.16), 59.0\u00b0(0.4), 69.3\u00b0(0.18), 78.9\u00b0(0.11), 83.6\u00b0(0.06), 88.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97457", "output": "5.42 5.42 7.68\n90 90 90\nFe 0.000 0.500 0.250\nFe 0.500 -0.000 0.750\nFe -0.000 0.500 0.750\nFe 0.500 0.000 0.250\nBi 0.500 0.500 0.500\nBi 0.500 0.500 0.000\nBi 0.000 0.000 0.000\nBi 0.000 0.000 0.500\nO 0.750 0.750 0.250\nO 0.750 0.750 0.750\nO 0.750 0.250 0.750\nO 0.250 0.750 0.750\nO 0.500 -0.000 0.500\nO -0.000 0.500 0.500\nO 0.750 0.250 0.250\nO -0.000 0.500 0.000\nO 0.250 0.250 0.750\nO 0.250 0.750 0.250\nO 0.500 -0.000 0.000\nO 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLa3Ti2Co2O12.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.12), 32.7\u00b0(1.0), 40.4\u00b0(0.19), 47.0\u00b0(0.3), 52.9\u00b0(0.06), 58.4\u00b0(0.38), 68.6\u00b0(0.19), 78.0\u00b0(0.1), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146040", "output": "5.48 5.48 7.73\n90 90 90\nSr 0.500 0.500 0.000\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nLa 0.000 0.000 0.500\nTi 0.000 0.500 0.753\nTi 0.500 0.000 0.247\nCo 0.500 0.000 0.749\nCo 0.000 0.500 0.251\nO 0.000 0.500 0.001\nO 0.500 0.000 0.999\nO 0.754 0.752 0.255\nO 0.246 0.248 0.255\nO 0.752 0.754 0.745\nO 0.752 0.246 0.745\nO 0.754 0.248 0.255\nO 0.246 0.752 0.255\nO 0.500 0.000 0.501\nO 0.248 0.754 0.745\nO 0.248 0.246 0.745\nO 0.000 0.500 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3S4.\nThe XRD pattern shows main peaks at: 11.2\u00b0(1.0), 29.7\u00b0(0.14), 34.1\u00b0(0.07), 35.8\u00b0(0.15), 41.1\u00b0(0.61), 44.3\u00b0(0.06), 48.9\u00b0(0.25), 53.3\u00b0(0.09), 56.6\u00b0(0.09), 58.4\u00b0(0.1), 72.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20338", "output": "9.10 9.10 3.25\n90 90 120\nV 0.117 0.488 0.250\nV 0.488 0.372 0.750\nV 0.628 0.117 0.750\nV 0.372 0.883 0.250\nV 0.512 0.628 0.250\nV 0.883 0.512 0.750\nS 0.667 0.333 0.250\nS 0.333 0.667 0.750\nS 0.293 0.345 0.250\nS 0.345 0.052 0.750\nS 0.948 0.293 0.750\nS 0.052 0.707 0.250\nS 0.707 0.655 0.750\nS 0.655 0.948 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Al2Ge2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.19), 26.7\u00b0(0.19), 28.3\u00b0(1.0), 32.3\u00b0(0.29), 35.0\u00b0(0.23), 37.5\u00b0(0.18), 41.4\u00b0(0.14), 44.5\u00b0(0.09), 45.7\u00b0(0.07), 49.9\u00b0(0.06), 50.9\u00b0(0.19), 52.2\u00b0(0.14), 53.2\u00b0(0.06), 55.3\u00b0(0.13), 58.6\u00b0(0.06), 69.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16297", "output": "4.36 5.13 10.59\n104 101 90\nBa 0.815 0.815 0.630\nBa 0.500 -0.000 -0.000\nBa 0.185 0.185 0.370\nAl 0.935 0.435 0.870\nAl 0.065 0.565 0.130\nGe 0.364 0.364 0.728\nGe 0.636 0.636 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc2Ir.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.68), 26.8\u00b0(0.21), 38.2\u00b0(1.0), 45.2\u00b0(0.36), 55.2\u00b0(0.17), 60.6\u00b0(0.05), 69.1\u00b0(0.35), 81.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103282", "output": "4.71 4.71 4.71\n60 60 60\nMg 0.000 0.000 0.000\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3N2O3.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.58), 23.4\u00b0(1.0), 30.2\u00b0(0.59), 33.6\u00b0(0.51), 34.5\u00b0(0.62), 37.8\u00b0(0.15), 42.6\u00b0(0.15), 44.6\u00b0(0.32), 54.8\u00b0(0.29), 63.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141166", "output": "5.69 5.69 10.68\n89 89 41\nZr 0.856 0.856 0.566\nZr 0.853 0.853 0.937\nZr 0.808 0.808 0.248\nZr 0.191 0.191 0.756\nZr 0.141 0.141 0.060\nZr 0.139 0.139 0.437\nN 0.702 0.702 0.427\nN 0.697 0.697 0.082\nN 0.762 0.762 0.744\nN 0.297 0.297 0.926\nO 0.954 0.954 0.116\nO 0.958 0.958 0.381\nO 0.047 0.047 0.612\nO 0.043 0.043 0.884\nO 0.306 0.306 0.571\nO 0.245 0.245 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrN.\nThe XRD pattern shows main peaks at: 31.1\u00b0(1.0), 36.1\u00b0(0.37), 52.0\u00b0(0.42), 61.8\u00b0(0.39), 64.9\u00b0(0.09), 76.6\u00b0(0.06), 84.9\u00b0(0.15), 87.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36427", "output": "3.52 3.52 3.52\n60 60 60\nZr 0.000 0.000 0.000\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CdP.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.33), 18.0\u00b0(0.06), 25.6\u00b0(0.12), 30.1\u00b0(1.0), 31.4\u00b0(0.61), 36.5\u00b0(0.15), 39.9\u00b0(0.1), 48.0\u00b0(0.34), 52.5\u00b0(0.35), 55.1\u00b0(0.08), 61.7\u00b0(0.13), 62.5\u00b0(0.27), 73.8\u00b0(0.22), 77.5\u00b0(0.05), 85.3\u00b0(0.07), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64507", "output": "6.97 6.97 6.97\n60 60 60\nBa 0.120 0.627 0.627\nBa 0.627 0.627 0.627\nBa 0.627 0.120 0.627\nBa 0.627 0.627 0.120\nCd 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSi2Pd2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.25), 34.4\u00b0(0.26), 35.1\u00b0(1.0), 36.1\u00b0(0.16), 42.9\u00b0(0.38), 50.7\u00b0(0.1), 57.2\u00b0(0.16), 62.3\u00b0(0.12), 64.2\u00b0(0.16), 73.5\u00b0(0.24), 74.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15349", "output": "4.22 4.22 5.81\n111 111 90\nSm 0.000 0.000 0.000\nSi 0.619 0.619 0.237\nSi 0.381 0.381 0.763\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBiS2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(1.0), 26.9\u00b0(0.59), 27.8\u00b0(0.33), 30.7\u00b0(0.37), 31.5\u00b0(0.68), 36.1\u00b0(0.34), 44.5\u00b0(0.54), 45.1\u00b0(0.26), 55.5\u00b0(0.27), 65.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103578", "output": "7.08 7.08 7.08\n132 132 69\nNa 0.000 0.000 0.000\nNa 0.750 0.250 0.500\nBi 0.250 0.750 0.500\nBi 0.500 0.500 0.000\nS 0.493 0.993 0.500\nS 0.007 0.507 0.500\nS 0.743 0.743 -0.000\nS 0.257 0.257 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNb2Cu.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.23), 26.8\u00b0(0.1), 31.5\u00b0(0.38), 38.3\u00b0(0.71), 41.8\u00b0(0.09), 42.7\u00b0(1.0), 55.3\u00b0(0.22), 64.5\u00b0(0.08), 65.0\u00b0(0.1), 72.3\u00b0(0.37), 81.1\u00b0(0.12), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67851", "output": "3.32 3.32 5.49\n90 90 90\nBe 0.000 0.000 0.495\nNb 0.000 0.000 0.002\nNb 0.500 0.500 0.269\nCu 0.500 0.500 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCl.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 32.4\u00b0(0.23), 33.4\u00b0(0.55), 37.6\u00b0(0.25), 38.5\u00b0(0.1), 43.6\u00b0(0.05), 47.7\u00b0(0.06), 48.7\u00b0(0.37), 51.2\u00b0(0.28), 52.2\u00b0(0.09), 57.9\u00b0(0.13), 59.8\u00b0(0.06), 62.7\u00b0(0.08), 66.0\u00b0(0.09), 75.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136670", "output": "5.94 6.47 3.51\n105 53 99\nAl 0.072 0.058 0.097\nAl 0.572 0.223 0.680\nCl 0.072 0.804 0.470\nCl 0.572 0.477 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErPOsO.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.26), 22.9\u00b0(0.29), 25.1\u00b0(0.28), 32.2\u00b0(0.62), 33.8\u00b0(1.0), 34.7\u00b0(0.26), 39.5\u00b0(0.49), 41.6\u00b0(0.08), 45.4\u00b0(0.53), 51.4\u00b0(0.13), 52.5\u00b0(0.08), 56.7\u00b0(0.26), 57.7\u00b0(0.47), 58.4\u00b0(0.24), 59.6\u00b0(0.06), 66.1\u00b0(0.17), 76.3\u00b0(0.2), 76.9\u00b0(0.11), 78.0\u00b0(0.11), 79.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159743", "output": "4.00 4.00 7.75\n90 90 90\nEr 0.000 0.000 0.132\nEr 0.500 0.500 0.868\nP 0.500 0.500 0.338\nP 0.000 0.000 0.662\nOs 0.500 -0.000 0.500\nOs -0.000 0.500 0.500\nO 0.500 -0.000 0.000\nO -0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiIN.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.07), 24.5\u00b0(1.0), 27.1\u00b0(0.32), 29.6\u00b0(0.33), 29.9\u00b0(0.12), 32.1\u00b0(0.57), 34.0\u00b0(0.19), 35.4\u00b0(0.28), 39.5\u00b0(0.29), 45.7\u00b0(0.42), 46.2\u00b0(0.22), 51.7\u00b0(0.12), 54.0\u00b0(0.1), 55.4\u00b0(0.1), 57.0\u00b0(0.24), 58.0\u00b0(0.18), 60.7\u00b0(0.08), 71.8\u00b0(0.13), 79.2\u00b0(0.07), 85.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18471", "output": "3.54 3.96 9.06\n90 90 90\nTi 0.000 0.500 0.923\nTi 0.500 0.000 0.077\nI 0.500 0.500 0.680\nI 0.000 0.000 0.320\nN 0.000 0.000 0.964\nN 0.500 0.500 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeBr.\nThe XRD pattern shows main peaks at: 14.2\u00b0(1.0), 25.8\u00b0(0.44), 33.0\u00b0(0.99), 35.4\u00b0(0.46), 38.3\u00b0(0.33), 43.5\u00b0(0.07), 44.2\u00b0(0.39), 50.9\u00b0(0.16), 53.1\u00b0(0.13), 57.3\u00b0(0.12), 57.9\u00b0(0.11), 59.3\u00b0(0.06), 62.0\u00b0(0.28), 69.1\u00b0(0.07), 69.6\u00b0(0.18), 70.9\u00b0(0.11), 81.8\u00b0(0.08), 84.2\u00b0(0.06), 85.5\u00b0(0.07), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67773", "output": "6.73 6.73 6.73\n149 149 44\nCa 0.330 0.330 0.000\nBe 0.968 0.968 0.000\nBr 0.701 0.701 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiO3.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.09), 28.6\u00b0(1.0), 40.9\u00b0(0.28), 50.7\u00b0(0.41), 59.2\u00b0(0.18), 67.1\u00b0(0.18), 74.5\u00b0(0.06), 81.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150514", "output": "6.24 6.24 6.24\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nBi 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nO 0.250 0.250 0.750\nO 0.750 0.750 0.250\nO 0.250 0.750 0.250\nO 0.750 0.250 0.750\nO 0.250 0.750 0.750\nO 0.750 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.65), 29.1\u00b0(1.0), 32.1\u00b0(0.65), 41.3\u00b0(0.48), 43.9\u00b0(0.55), 60.4\u00b0(0.13), 61.3\u00b0(0.23), 68.2\u00b0(0.1), 69.3\u00b0(0.31), 70.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151169", "output": "4.37 4.37 18.59\n90 90 91\nIn 0.935 0.065 0.750\nIn 0.065 0.935 0.250\nIn 0.551 0.449 0.910\nIn 0.449 0.551 0.410\nIn 0.551 0.449 0.590\nIn 0.449 0.551 0.090\nSb 0.437 0.563 0.750\nSb 0.563 0.437 0.250\nSb 0.051 0.949 0.924\nSb 0.949 0.051 0.424\nSb 0.051 0.949 0.576\nSb 0.949 0.051 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2O3F.\nThe XRD pattern shows main peaks at: 27.1\u00b0(1.0), 28.6\u00b0(0.93), 36.6\u00b0(0.95), 39.8\u00b0(0.17), 41.3\u00b0(0.16), 42.3\u00b0(0.14), 54.3\u00b0(0.6), 55.9\u00b0(0.63), 59.1\u00b0(0.14), 63.6\u00b0(0.16), 66.2\u00b0(0.08), 70.1\u00b0(0.4), 71.2\u00b0(0.11), 85.7\u00b0(0.06), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48484", "output": "4.54 5.40 5.40\n114 92 87\nMn 0.500 -0.000 0.500\nMn 0.500 0.500 -0.000\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nO 0.812 0.156 0.344\nO 0.692 0.152 0.847\nO 0.692 0.653 0.348\nO 0.308 0.347 0.652\nO 0.308 0.848 0.153\nO 0.188 0.844 0.656\nF 0.795 0.643 0.857\nF 0.205 0.357 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPt3.\nThe XRD pattern shows main peaks at: 38.0\u00b0(1.0), 38.7\u00b0(0.9), 43.9\u00b0(0.68), 45.9\u00b0(0.29), 62.9\u00b0(0.12), 64.7\u00b0(0.11), 65.4\u00b0(0.39), 76.3\u00b0(0.24), 77.6\u00b0(0.26), 79.6\u00b0(0.12), 80.0\u00b0(0.12), 81.3\u00b0(0.12), 82.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79600", "output": "2.88 4.94 4.94\n106 90 90\nHg 0.000 0.000 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.500 -0.000\nPt 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ReOs.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.39), 41.1\u00b0(1.0), 50.9\u00b0(0.13), 59.6\u00b0(0.12), 67.5\u00b0(0.13), 74.9\u00b0(0.27), 89.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110973", "output": "3.10 3.10 6.23\n90 90 90\nTi 0.500 0.500 0.250\nTi 0.500 0.500 0.750\nRe 0.000 0.000 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HPd3Pt.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.07), 31.6\u00b0(0.07), 39.0\u00b0(1.0), 45.3\u00b0(0.49), 66.0\u00b0(0.3), 79.4\u00b0(0.37), 83.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193813", "output": "4.00 4.00 4.00\n90 90 90\nH 0.000 0.000 0.000\nPd 0.000 0.500 0.000\nPd 0.000 0.000 0.500\nPd 0.500 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaFeAs2Ru.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.14), 28.4\u00b0(0.11), 30.6\u00b0(1.0), 34.2\u00b0(0.56), 42.6\u00b0(0.11), 44.4\u00b0(0.42), 54.1\u00b0(0.42), 54.9\u00b0(0.38), 58.8\u00b0(0.05), 64.6\u00b0(0.13), 76.6\u00b0(0.09), 89.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176578", "output": "4.08 4.08 6.91\n72 72 90\nBa -0.000 -0.000 0.000\nFe 0.250 0.750 0.500\nAs 0.350 0.350 0.300\nAs 0.650 0.650 0.700\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3In.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.4), 32.6\u00b0(1.0), 37.6\u00b0(0.18), 43.6\u00b0(0.06), 49.9\u00b0(0.21), 50.6\u00b0(0.08), 58.9\u00b0(0.06), 60.9\u00b0(0.35), 82.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125779", "output": "3.66 3.66 10.97\n90 90 120\nPm 0.667 0.333 0.768\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.232\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBi4S7.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.21), 18.1\u00b0(0.42), 23.2\u00b0(0.22), 23.6\u00b0(0.85), 24.0\u00b0(0.51), 25.3\u00b0(1.0), 27.1\u00b0(0.19), 27.7\u00b0(0.36), 30.7\u00b0(0.64), 31.9\u00b0(0.2), 32.3\u00b0(0.76), 33.4\u00b0(0.37), 37.8\u00b0(0.34), 40.8\u00b0(0.29), 42.5\u00b0(0.38), 44.0\u00b0(0.16), 45.5\u00b0(0.36), 46.3\u00b0(0.17), 47.6\u00b0(0.33), 51.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171036", "output": "3.98 6.75 11.89\n104 90 107\nMn 0.000 -0.000 0.500\nBi 0.119 0.238 0.921\nBi 0.881 0.762 0.079\nBi 0.316 0.631 0.663\nBi 0.684 0.369 0.337\nS 0.969 0.938 0.694\nS 0.031 0.062 0.306\nS 0.256 0.511 0.145\nS 0.744 0.489 0.855\nS 0.353 0.705 0.451\nS 0.647 0.295 0.549\nS 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Cl5.\nThe XRD pattern shows main peaks at: 11.8\u00b0(1.0), 15.4\u00b0(0.33), 20.0\u00b0(0.76), 24.8\u00b0(0.14), 25.5\u00b0(0.52), 26.5\u00b0(0.51), 26.9\u00b0(0.24), 31.0\u00b0(0.15), 33.2\u00b0(0.31), 33.8\u00b0(0.33), 34.8\u00b0(0.53), 35.6\u00b0(0.28), 35.9\u00b0(0.25), 39.1\u00b0(0.23), 39.7\u00b0(0.17), 40.4\u00b0(0.23), 41.1\u00b0(0.3), 43.9\u00b0(0.16), 49.5\u00b0(0.13), 50.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85221", "output": "6.24 7.20 8.14\n93 112 90\nLi -0.000 -0.000 0.500\nLi 0.500 0.500 0.500\nTm 0.734 0.932 0.846\nTm 0.266 0.068 0.154\nTm 0.888 0.568 0.154\nTm 0.112 0.432 0.846\nCl 0.879 0.250 0.000\nCl 0.732 0.174 0.589\nCl 0.495 0.403 0.181\nCl 0.268 0.826 0.411\nCl 0.505 0.597 0.819\nCl 0.121 0.750 -0.000\nCl 0.857 0.674 0.589\nCl 0.686 0.903 0.181\nCl 0.143 0.326 0.411\nCl 0.314 0.097 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2MnS4.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.89), 26.4\u00b0(0.92), 28.0\u00b0(0.32), 38.9\u00b0(1.0), 40.1\u00b0(0.39), 45.4\u00b0(0.1), 48.6\u00b0(0.37), 50.0\u00b0(0.31), 58.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53410", "output": "7.51 7.51 7.51\n106 106 115\nTm 0.018 0.750 0.768\nTm 0.250 0.518 0.268\nTm 0.482 0.250 0.732\nTm 0.750 0.982 0.232\nMn 0.625 0.375 0.250\nMn 0.875 0.125 0.750\nS 0.036 0.992 0.552\nS 0.984 0.440 0.448\nS 0.464 0.016 0.955\nS 0.008 0.060 0.045\nS 0.492 0.536 0.052\nS 0.560 0.508 0.545\nS 0.516 0.964 0.455\nS 0.940 0.484 0.948"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRh7.\nThe XRD pattern shows main peaks at: 41.0\u00b0(1.0), 47.7\u00b0(0.47), 69.7\u00b0(0.32), 84.1\u00b0(0.38), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191569", "output": "5.40 5.40 5.40\n60 60 60\nRh 0.500 0.500 0.000\nRh 0.000 -0.000 0.500\nRh 0.500 0.000 0.500\nRh -0.000 0.500 -0.000\nRh 0.500 0.000 -0.000\nRh 0.000 0.500 0.500\nRh 0.500 0.500 0.500\nV -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2TiAlH.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.18), 28.9\u00b0(0.16), 36.2\u00b0(1.0), 41.3\u00b0(0.35), 43.5\u00b0(0.14), 46.9\u00b0(0.08), 53.1\u00b0(0.06), 59.8\u00b0(0.11), 61.6\u00b0(0.18), 72.0\u00b0(0.22), 75.1\u00b0(0.11), 76.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191219", "output": "4.37 4.37 4.16\n90 90 90\nH 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nZr 0.000 0.500 0.000\nZr 0.500 0.000 0.000\nTi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er12Co5Bi.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.22), 30.3\u00b0(0.31), 30.6\u00b0(0.34), 32.9\u00b0(1.0), 35.1\u00b0(0.57), 35.7\u00b0(0.54), 36.2\u00b0(0.43), 36.8\u00b0(0.13), 39.0\u00b0(0.22), 55.7\u00b0(0.22), 56.6\u00b0(0.06), 57.3\u00b0(0.13), 58.0\u00b0(0.17), 59.5\u00b0(0.18), 60.8\u00b0(0.2), 61.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172412", "output": "8.17 8.17 8.17\n106 111 110\nEr 0.529 0.816 0.712\nEr 0.471 0.184 0.288\nEr 0.896 0.184 0.712\nEr 0.104 0.816 0.288\nEr 0.691 0.689 0.380\nEr 0.309 0.311 0.620\nEr 0.309 0.689 0.997\nEr 0.691 0.311 0.003\nEr 0.806 0.599 0.793\nEr 0.194 0.401 0.207\nEr 0.194 0.987 0.793\nEr 0.806 0.013 0.207\nCo 0.625 0.625 0.000\nCo 0.375 0.375 -0.000\nCo 0.500 0.113 0.613\nCo 0.500 0.887 0.387\nCo 0.000 -0.000 -0.000\nBi 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3In4Ge.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.1), 31.8\u00b0(1.0), 32.5\u00b0(0.58), 41.6\u00b0(0.08), 43.6\u00b0(0.07), 44.3\u00b0(0.16), 46.7\u00b0(0.07), 48.6\u00b0(0.12), 56.1\u00b0(0.07), 60.1\u00b0(0.06), 61.7\u00b0(0.18), 62.5\u00b0(0.07), 64.2\u00b0(0.06), 84.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154038", "output": "8.67 8.67 8.67\n119 119 90\nLa 0.250 0.250 0.000\nLa 0.750 0.750 0.000\nLa 0.665 0.835 0.500\nLa 0.335 0.165 0.500\nLa 0.835 0.335 0.171\nLa 0.165 0.665 0.829\nIn 0.040 0.825 0.500\nIn 0.325 0.540 0.500\nIn 0.825 0.325 0.785\nIn 0.540 0.040 0.215\nIn 0.460 0.960 0.785\nIn 0.175 0.675 0.215\nIn 0.675 0.460 0.500\nIn 0.960 0.175 0.500\nGe 0.000 0.000 0.000\nGe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnO2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 37.7\u00b0(0.16), 38.8\u00b0(0.17), 42.8\u00b0(0.29), 44.2\u00b0(0.57), 51.0\u00b0(0.24), 59.2\u00b0(0.1), 63.2\u00b0(0.28), 64.3\u00b0(0.16), 80.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31180", "output": "4.10 4.10 5.12\n113 113 90\nLi 0.749 0.249 0.501\nLi 0.499 0.499 0.001\nMn 0.999 0.999 0.001\nMn 0.249 0.749 0.501\nO 0.233 0.233 0.469\nO 0.766 0.765 0.533\nO 0.016 0.515 0.033\nO 0.483 0.983 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2PO4.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.32), 26.0\u00b0(0.15), 30.7\u00b0(0.6), 34.0\u00b0(1.0), 40.7\u00b0(0.17), 44.0\u00b0(0.27), 49.5\u00b0(0.15), 51.8\u00b0(0.1), 56.8\u00b0(0.45), 63.0\u00b0(0.18), 64.0\u00b0(0.06), 71.7\u00b0(0.1), 72.6\u00b0(0.11), 74.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155408", "output": "5.36 5.36 5.36\n100 114 114\nK -0.000 0.500 0.500\nAg 0.500 0.750 0.250\nAg 0.500 0.250 0.750\nP 0.000 -0.000 -0.000\nO 0.313 0.027 0.027\nO 0.000 0.973 0.286\nO 0.687 0.714 0.714\nO 0.000 0.286 0.973"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBiO3.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 32.5\u00b0(0.82), 44.7\u00b0(0.43), 51.1\u00b0(0.22), 56.3\u00b0(0.36), 58.0\u00b0(0.16), 61.8\u00b0(0.16), 68.1\u00b0(0.13), 71.6\u00b0(0.17), 76.0\u00b0(0.15), 82.8\u00b0(0.12), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136065", "output": "4.09 4.09 4.09\n84 84 84\nTa 0.506 0.506 0.506\nBi 0.006 0.006 0.006\nO 0.006 0.506 0.506\nO 0.506 0.506 0.006\nO 0.506 0.006 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2TcGe.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 34.0\u00b0(1.0), 40.4\u00b0(0.79), 44.8\u00b0(0.38), 47.5\u00b0(0.98), 57.4\u00b0(0.07), 58.5\u00b0(0.25), 61.9\u00b0(0.15), 65.2\u00b0(0.11), 69.4\u00b0(0.25), 72.5\u00b0(0.12), 78.6\u00b0(0.38), 86.5\u00b0(0.08), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74641", "output": "3.16 3.16 4.81\n90 90 90\nBe 0.000 0.000 0.006\nBe 0.500 0.500 0.238\nTc 0.500 0.500 0.759\nGe 0.000 0.000 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI3.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.28), 22.7\u00b0(0.08), 23.5\u00b0(0.24), 25.3\u00b0(1.0), 26.3\u00b0(0.86), 30.8\u00b0(0.97), 31.4\u00b0(0.21), 32.4\u00b0(0.17), 38.7\u00b0(0.44), 40.4\u00b0(0.51), 41.5\u00b0(0.33), 41.9\u00b0(0.56), 42.2\u00b0(0.21), 48.8\u00b0(0.24), 51.5\u00b0(0.19), 52.0\u00b0(0.19), 53.7\u00b0(0.17), 67.5\u00b0(0.08), 68.5\u00b0(0.09), 73.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134329", "output": "7.59 4.48 9.59\n116 68 150\nAg 0.372 -0.157 0.747\nI 0.037 0.041 0.938\nI 0.872 0.843 0.247\nI 0.706 0.645 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2GeTeO6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(1.0), 20.6\u00b0(0.52), 22.8\u00b0(0.6), 30.0\u00b0(0.57), 33.8\u00b0(0.1), 34.6\u00b0(0.65), 38.7\u00b0(0.51), 46.5\u00b0(0.21), 49.2\u00b0(0.73), 59.3\u00b0(0.12), 62.1\u00b0(0.24), 63.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173869", "output": "5.18 5.18 6.09\n90 115 60\nNa 0.716 0.142 0.575\nNa 0.281 0.860 0.421\nGe 0.322 0.339 0.983\nTe 0.677 0.662 0.015\nO 0.151 0.308 0.209\nO 0.517 0.541 0.209\nO 0.750 0.942 0.209\nO 0.857 0.686 0.793\nO 0.479 0.456 0.793\nO 0.249 0.064 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoAsO3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.08), 32.1\u00b0(1.0), 46.1\u00b0(0.38), 57.3\u00b0(0.42), 67.2\u00b0(0.21), 76.5\u00b0(0.18), 85.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180994", "output": "3.94 3.94 3.94\n90 90 90\nMo 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3RuF6.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 39.2\u00b0(0.4), 48.5\u00b0(0.41), 56.6\u00b0(0.24), 64.0\u00b0(0.2), 71.0\u00b0(0.08), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100129", "output": "6.50 6.50 6.50\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nF 0.781 0.219 0.219\nF 0.219 0.219 0.781\nF 0.219 0.781 0.781\nF 0.219 0.781 0.219\nF 0.781 0.219 0.781\nF 0.781 0.781 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaB2Rh2C.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.07), 24.4\u00b0(0.31), 34.8\u00b0(0.46), 36.9\u00b0(1.0), 46.5\u00b0(0.28), 50.0\u00b0(0.06), 53.2\u00b0(0.08), 59.4\u00b0(0.31), 63.7\u00b0(0.19), 67.9\u00b0(0.11), 78.6\u00b0(0.12), 79.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149084", "output": "5.85 5.85 5.85\n141 141 56\nLa 0.000 0.000 0.000\nB 0.355 0.355 -0.000\nB 0.645 0.645 0.000\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500\nC 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuAs2.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.05), 29.1\u00b0(0.19), 35.6\u00b0(0.14), 36.3\u00b0(0.11), 37.2\u00b0(1.0), 43.3\u00b0(0.07), 46.3\u00b0(0.36), 49.4\u00b0(0.07), 51.8\u00b0(0.12), 55.6\u00b0(0.06), 60.3\u00b0(0.1), 67.6\u00b0(0.11), 72.0\u00b0(0.09), 79.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16388", "output": "3.92 3.92 9.89\n90 90 90\nY 0.500 0.000 0.764\nY 0.000 0.500 0.236\nCu 0.000 0.000 0.500\nCu 0.500 0.500 0.500\nAs 0.500 0.500 0.000\nAs 0.000 0.000 0.000\nAs 0.500 0.000 0.338\nAs 0.000 0.500 0.662"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrInNi2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.1), 42.2\u00b0(1.0), 49.9\u00b0(0.05), 61.2\u00b0(0.15), 77.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79457", "output": "4.28 4.28 4.28\n60 60 60\nCr 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4FeO8.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 21.9\u00b0(0.09), 36.8\u00b0(0.24), 37.7\u00b0(0.1), 38.2\u00b0(0.18), 38.7\u00b0(0.08), 43.9\u00b0(0.37), 44.6\u00b0(0.69), 48.2\u00b0(0.05), 58.8\u00b0(0.09), 63.7\u00b0(0.18), 65.0\u00b0(0.32), 81.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44644", "output": "5.73 5.73 5.85\n89 59 60\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nMn 0.500 -0.000 -0.000\nMn 0.000 0.500 0.000\nFe 0.500 0.500 0.000\nO 0.469 0.268 0.799\nO 0.977 0.278 0.777\nO 0.501 0.754 0.777\nO 0.976 0.754 0.778\nO 0.024 0.246 0.222\nO 0.499 0.246 0.223\nO 0.023 0.722 0.223\nO 0.531 0.732 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SI2N2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.08), 15.4\u00b0(0.08), 16.1\u00b0(0.09), 20.7\u00b0(0.27), 23.0\u00b0(0.11), 24.2\u00b0(0.08), 25.4\u00b0(1.0), 27.4\u00b0(0.11), 28.9\u00b0(0.49), 29.9\u00b0(0.36), 30.7\u00b0(0.22), 31.6\u00b0(0.16), 32.7\u00b0(0.19), 33.2\u00b0(0.1), 36.6\u00b0(0.11), 41.5\u00b0(0.1), 44.7\u00b0(0.11), 47.5\u00b0(0.08), 52.3\u00b0(0.09), 53.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32959", "output": "6.50 7.90 11.53\n73 89 68\nS 0.759 0.487 0.376\nS 0.241 0.513 0.624\nS 0.756 0.246 0.115\nS 0.244 0.754 0.885\nI 0.724 0.699 0.688\nI 0.276 0.301 0.312\nI 0.633 0.177 0.794\nI 0.150 0.071 0.621\nI 0.877 0.731 0.054\nI 0.367 0.823 0.206\nI 0.123 0.269 0.946\nI 0.850 0.929 0.379\nN 0.006 0.137 0.107\nN -0.006 0.863 0.893\nN 0.306 0.389 0.760\nN 0.694 0.611 0.240\nN 0.335 0.834 0.766\nN 0.003 0.350 0.413\nN -0.003 0.650 0.587\nN 0.665 0.166 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2Ga3Cu.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.21), 34.9\u00b0(1.0), 41.8\u00b0(0.55), 45.4\u00b0(0.08), 51.7\u00b0(0.05), 55.5\u00b0(0.27), 68.5\u00b0(0.15), 71.8\u00b0(0.25), 76.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170053", "output": "4.33 4.33 7.08\n89 90 120\nTm 0.000 -0.000 0.731\nTm 0.000 0.000 0.262\nGa 0.333 0.667 0.478\nGa 0.333 0.667 0.046\nGa 0.667 0.333 0.948\nCu 0.667 0.333 0.535"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4MgBe.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.62), 26.9\u00b0(0.07), 31.7\u00b0(1.0), 33.1\u00b0(0.71), 38.4\u00b0(0.21), 42.0\u00b0(0.14), 50.6\u00b0(0.3), 55.5\u00b0(0.31), 58.3\u00b0(0.1), 65.3\u00b0(0.1), 66.2\u00b0(0.24), 72.0\u00b0(0.05), 78.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65068", "output": "6.62 6.62 6.62\n60 60 60\nCa 0.124 0.625 0.625\nCa 0.625 0.625 0.625\nCa 0.625 0.124 0.625\nCa 0.625 0.625 0.124\nMg 0.250 0.250 0.250\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDy2Tc.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.12), 25.7\u00b0(0.3), 36.7\u00b0(1.0), 43.4\u00b0(0.06), 45.4\u00b0(0.1), 52.9\u00b0(0.18), 59.8\u00b0(0.12), 66.1\u00b0(0.34), 78.1\u00b0(0.11), 83.9\u00b0(0.06), 89.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41915", "output": "4.89 4.89 4.89\n60 60 60\nLi 0.250 0.250 0.250\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nTc 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlFeF5.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.15), 24.0\u00b0(0.96), 29.4\u00b0(1.0), 38.2\u00b0(0.07), 41.1\u00b0(0.49), 49.2\u00b0(0.36), 52.0\u00b0(0.35), 52.4\u00b0(0.3), 54.6\u00b0(0.21), 58.4\u00b0(0.46), 60.7\u00b0(0.12), 61.1\u00b0(0.13), 74.4\u00b0(0.2), 74.7\u00b0(0.16), 81.8\u00b0(0.09), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22622", "output": "3.49 5.11 5.11\n73 70 70\nAl 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nF 0.500 0.805 0.195\nF 0.500 0.195 0.805\nF 0.743 0.257 0.257\nF 0.257 0.743 0.743\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCo3.\nThe XRD pattern shows main peaks at: 45.1\u00b0(1.0), 65.8\u00b0(0.15), 83.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78981", "output": "4.02 4.02 4.02\n60 60 60\nZn 0.750 0.750 0.750\nCo 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiGeC.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 28.3\u00b0(0.26), 29.8\u00b0(0.81), 34.0\u00b0(0.49), 35.7\u00b0(0.65), 38.2\u00b0(0.15), 38.8\u00b0(0.19), 44.6\u00b0(0.14), 46.2\u00b0(0.14), 47.2\u00b0(0.58), 50.2\u00b0(0.38), 53.3\u00b0(0.12), 58.4\u00b0(0.2), 61.8\u00b0(0.11), 63.2\u00b0(0.23), 70.2\u00b0(0.19), 73.5\u00b0(0.13), 74.7\u00b0(0.07), 83.4\u00b0(0.13), 85.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115744", "output": "3.19 6.43 2.51\n90 90 110\nSi 0.971 0.728 0.000\nGe -0.165 0.235 0.000\nC 0.194 0.037 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGa2Cu2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.27), 23.2\u00b0(0.23), 33.6\u00b0(0.41), 35.2\u00b0(1.0), 43.9\u00b0(0.64), 46.6\u00b0(0.6), 47.3\u00b0(0.08), 48.7\u00b0(0.23), 50.2\u00b0(0.06), 56.4\u00b0(0.16), 61.9\u00b0(0.09), 63.8\u00b0(0.2), 67.6\u00b0(0.16), 70.6\u00b0(0.06), 72.1\u00b0(0.06), 75.0\u00b0(0.19), 82.6\u00b0(0.2), 88.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155622", "output": "6.00 6.00 6.00\n139 139 58\nCa 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nCu 0.384 0.384 -0.000\nCu 0.616 0.616 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KIO3.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.3), 20.2\u00b0(0.5), 28.4\u00b0(1.0), 28.8\u00b0(0.56), 40.2\u00b0(0.18), 41.1\u00b0(0.23), 46.2\u00b0(0.07), 50.1\u00b0(0.19), 50.8\u00b0(0.34), 58.8\u00b0(0.15), 59.6\u00b0(0.08), 67.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175953", "output": "7.66 7.66 7.66\n110 108 109\nK 0.996 0.500 0.506\nK 0.496 0.500 0.006\nK -0.004 -0.000 0.006\nK 0.496 -0.001 0.506\nI 0.484 0.520 0.511\nI 0.981 0.479 0.973\nI 0.509 0.017 0.039\nI 0.012 0.982 0.501\nO 0.190 0.978 0.725\nO 0.737 0.021 0.222\nO 0.692 0.758 0.541\nO 0.256 0.474 0.287\nO 0.445 0.665 0.731\nO 0.773 0.241 0.944\nO 0.220 0.161 0.471\nO 0.803 0.525 0.791\nO 0.056 0.335 0.789\nO 0.548 0.276 0.223\nO 0.300 0.839 0.069\nO 0.937 0.724 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNO2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.94), 27.1\u00b0(1.0), 35.1\u00b0(0.92), 38.7\u00b0(0.71), 44.4\u00b0(0.18), 44.9\u00b0(0.58), 52.9\u00b0(0.41), 55.9\u00b0(0.23), 60.4\u00b0(0.31), 60.8\u00b0(0.22), 63.3\u00b0(0.19), 67.8\u00b0(0.29), 74.1\u00b0(0.17), 75.7\u00b0(0.09), 80.6\u00b0(0.25), 82.2\u00b0(0.12), 83.1\u00b0(0.08), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184131", "output": "3.29 3.29 4.08\n90 90 90\nHf 0.500 0.500 0.800\nN 0.000 -0.000 0.771\nO 0.000 0.000 0.116\nO 0.500 0.500 0.323"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNiP2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.13), 17.8\u00b0(0.05), 27.5\u00b0(0.51), 29.3\u00b0(0.06), 32.8\u00b0(0.25), 34.6\u00b0(0.21), 36.0\u00b0(0.05), 40.5\u00b0(0.14), 42.7\u00b0(0.06), 43.4\u00b0(1.0), 44.6\u00b0(0.07), 46.0\u00b0(0.08), 54.7\u00b0(0.12), 55.3\u00b0(0.12), 62.2\u00b0(0.08), 65.2\u00b0(0.06), 65.9\u00b0(0.07), 70.2\u00b0(0.05), 75.6\u00b0(0.08), 81.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154549", "output": "3.36 5.46 12.19\n90 90 90\nTa 0.250 0.014 0.830\nTa 0.750 0.486 0.330\nTa 0.750 0.986 0.170\nTa 0.250 0.514 0.670\nNi 0.250 0.024 0.586\nNi 0.750 0.476 0.086\nNi 0.750 0.976 0.414\nNi 0.250 0.524 0.914\nP 0.250 0.141 0.309\nP 0.750 0.359 0.809\nP 0.750 0.859 0.691\nP 0.250 0.641 0.191\nP 0.250 0.193 0.035\nP 0.750 0.307 0.535\nP 0.750 0.807 0.965\nP 0.250 0.693 0.465"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4CdCuO8.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.54), 35.0\u00b0(1.0), 42.5\u00b0(0.06), 56.2\u00b0(0.33), 61.7\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145751", "output": "6.02 6.02 6.02\n60 60 60\nCr 0.128 0.624 0.624\nCr 0.624 0.128 0.624\nCr 0.624 0.624 0.128\nCr 0.624 0.624 0.624\nCd 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nO 0.433 0.856 0.856\nO 0.856 0.433 0.856\nO 0.856 0.856 0.433\nO 0.856 0.856 0.856\nO 0.831 0.390 0.390\nO 0.390 0.831 0.390\nO 0.390 0.390 0.831\nO 0.390 0.390 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2NbZnH.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.07), 30.9\u00b0(0.07), 38.3\u00b0(1.0), 44.2\u00b0(0.32), 45.0\u00b0(0.15), 64.3\u00b0(0.1), 65.0\u00b0(0.18), 77.4\u00b0(0.23), 78.6\u00b0(0.1), 82.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187573", "output": "4.10 4.10 4.03\n90 90 90\nH 0.000 0.000 0.000\nNb 0.000 0.000 0.500\nZn 0.500 0.500 0.500\nTi 0.000 0.500 0.000\nTi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Ni3B6.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.24), 25.9\u00b0(0.4), 31.4\u00b0(0.55), 33.4\u00b0(0.34), 35.1\u00b0(0.1), 41.1\u00b0(1.0), 42.2\u00b0(0.19), 45.6\u00b0(0.08), 47.7\u00b0(0.17), 50.1\u00b0(0.12), 53.2\u00b0(0.15), 55.1\u00b0(0.11), 59.5\u00b0(0.09), 61.7\u00b0(0.08), 63.1\u00b0(0.15), 70.1\u00b0(0.08), 71.8\u00b0(0.14), 74.2\u00b0(0.08), 76.4\u00b0(0.08), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22350", "output": "3.44 5.73 5.73\n96 90 90\nLu 0.000 0.725 0.275\nLu 0.000 0.275 0.725\nNi 0.000 0.772 0.772\nNi 0.000 0.228 0.228\nNi 0.500 0.000 0.000\nB 0.500 0.612 0.612\nB 0.500 0.388 0.388\nB 0.500 0.915 0.613\nB 0.500 0.085 0.387\nB 0.500 0.613 0.915\nB 0.500 0.387 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe3Si2.\nThe XRD pattern shows main peaks at: 32.1\u00b0(0.78), 34.6\u00b0(0.17), 40.2\u00b0(0.87), 43.2\u00b0(1.0), 47.9\u00b0(0.23), 51.2\u00b0(0.24), 60.5\u00b0(0.23), 67.0\u00b0(0.3), 68.0\u00b0(0.25), 73.1\u00b0(0.24), 82.0\u00b0(0.09), 86.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179395", "output": "5.18 5.18 3.57\n90 90 120\nY 0.000 -0.000 0.000\nFe 0.500 0.500 0.500\nFe 0.500 -0.000 0.500\nFe 1.000 0.500 0.500\nSi 0.667 0.333 -0.000\nSi 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyB2Ru2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.59), 36.9\u00b0(0.26), 37.4\u00b0(1.0), 39.1\u00b0(0.24), 45.4\u00b0(0.31), 52.2\u00b0(0.15), 54.9\u00b0(0.06), 59.9\u00b0(0.12), 61.5\u00b0(0.24), 66.2\u00b0(0.11), 69.7\u00b0(0.19), 78.6\u00b0(0.24), 79.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155533", "output": "3.99 3.99 5.40\n111 111 90\nDy 0.000 0.000 0.000\nB 0.674 0.674 0.348\nB 0.326 0.326 0.652\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThGe2Pt2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.1), 28.6\u00b0(0.09), 30.0\u00b0(0.13), 33.8\u00b0(1.0), 40.8\u00b0(0.47), 46.6\u00b0(0.11), 49.6\u00b0(0.05), 50.2\u00b0(0.15), 54.0\u00b0(0.24), 59.1\u00b0(0.16), 66.6\u00b0(0.13), 69.9\u00b0(0.2), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150873", "output": "4.42 4.42 9.97\n90 90 90\nTh 0.250 0.250 0.755\nTh 0.750 0.750 0.245\nGe 0.750 0.250 0.500\nGe 0.250 0.750 0.500\nGe 0.250 0.250 0.131\nGe 0.750 0.750 0.869\nPt 0.750 0.250 0.000\nPt 0.250 0.750 0.000\nPt 0.250 0.250 0.377\nPt 0.750 0.750 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Co.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 48.6\u00b0(0.98), 60.5\u00b0(0.22), 71.1\u00b0(0.14), 81.1\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38930", "output": "3.75 3.75 3.75\n60 60 60\nMn 0.750 0.750 0.750\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.500\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgGe.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.77), 28.2\u00b0(0.13), 37.0\u00b0(1.0), 41.2\u00b0(0.54), 47.9\u00b0(0.11), 50.7\u00b0(0.15), 56.5\u00b0(0.28), 58.3\u00b0(0.06), 63.7\u00b0(0.1), 72.3\u00b0(0.28), 73.8\u00b0(0.18), 75.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179420", "output": "4.38 4.38 3.17\n90 90 120\nLi 0.667 0.333 0.500\nMg 0.000 0.000 0.000\nGe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KGe.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.15), 26.4\u00b0(1.0), 37.7\u00b0(0.76), 44.5\u00b0(0.09), 46.6\u00b0(0.26), 54.4\u00b0(0.12), 61.5\u00b0(0.31), 68.1\u00b0(0.24), 80.5\u00b0(0.07), 86.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78426", "output": "4.77 4.77 4.77\n60 60 60\nK 0.000 0.000 0.000\nGe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBr2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 23.9\u00b0(0.98), 26.1\u00b0(0.06), 29.8\u00b0(0.56), 35.4\u00b0(0.44), 37.9\u00b0(0.23), 41.5\u00b0(0.15), 43.1\u00b0(0.53), 45.3\u00b0(0.29), 47.9\u00b0(0.11), 48.4\u00b0(0.2), 48.9\u00b0(0.14), 52.3\u00b0(0.13), 54.2\u00b0(0.15), 59.7\u00b0(0.11), 61.8\u00b0(0.21), 63.5\u00b0(0.11), 66.0\u00b0(0.08), 70.9\u00b0(0.06), 87.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135704", "output": "5.09 3.72 6.82\n90 131 90\nAu 0.467 0.000 -0.003\nBr -0.101 0.000 -0.082\nBr 0.034 0.000 0.486"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni8Bi8SI.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.19), 12.7\u00b0(0.06), 18.0\u00b0(0.08), 27.8\u00b0(0.08), 28.7\u00b0(0.28), 29.3\u00b0(1.0), 32.8\u00b0(0.09), 36.5\u00b0(0.14), 37.7\u00b0(0.06), 38.8\u00b0(0.14), 39.3\u00b0(0.19), 41.0\u00b0(0.05), 42.8\u00b0(0.17), 43.6\u00b0(0.28), 52.4\u00b0(0.1), 54.7\u00b0(0.16), 57.5\u00b0(0.09), 59.2\u00b0(0.09), 70.2\u00b0(0.11), 79.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171120", "output": "4.22 9.84 9.84\n90 90 90\nNi 0.503 0.818 0.089\nNi 0.503 0.182 0.911\nNi 0.503 0.911 0.818\nNi 0.503 0.089 0.182\nNi -0.001 0.937 0.192\nNi -0.001 0.063 0.808\nNi -0.001 0.808 0.937\nNi -0.001 0.192 0.063\nBi 0.501 0.876 0.359\nBi 0.501 0.124 0.641\nBi 0.501 0.641 0.876\nBi 0.501 0.359 0.124\nBi 0.000 0.661 0.173\nBi 0.000 0.339 0.827\nBi 0.000 0.827 0.661\nBi 0.000 0.173 0.339\nS 0.253 0.000 -0.000\nI 0.522 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S2Br.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.65), 22.2\u00b0(0.91), 25.8\u00b0(0.4), 26.5\u00b0(1.0), 31.9\u00b0(0.26), 33.6\u00b0(0.48), 34.9\u00b0(0.74), 36.6\u00b0(0.15), 37.3\u00b0(0.27), 43.3\u00b0(0.44), 44.5\u00b0(0.23), 45.8\u00b0(0.16), 51.9\u00b0(0.12), 53.0\u00b0(0.11), 53.9\u00b0(0.12), 54.7\u00b0(0.12), 59.2\u00b0(0.19), 60.2\u00b0(0.14), 61.1\u00b0(0.16), 65.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138357", "output": "5.39 3.36 5.18\n90 81 90\nS -0.080 0.000 -0.131\nS -0.016 0.000 0.497\nBr 0.496 0.000 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbV2Re.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.12), 28.9\u00b0(0.28), 41.3\u00b0(1.0), 48.8\u00b0(0.06), 51.2\u00b0(0.08), 59.8\u00b0(0.16), 67.8\u00b0(0.11), 75.3\u00b0(0.32), 89.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157306", "output": "4.37 4.37 4.37\n60 60 60\nNb 0.250 0.250 0.250\nV 0.000 0.000 0.000\nV 0.500 0.500 0.500\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReC.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 38.7\u00b0(0.43), 55.8\u00b0(0.37), 66.6\u00b0(0.42), 70.0\u00b0(0.11), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36377", "output": "3.29 3.29 3.29\n60 60 60\nRe 0.000 0.000 0.000\nC 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrN2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(1.0), 32.1\u00b0(0.34), 37.3\u00b0(0.27), 42.9\u00b0(0.13), 46.1\u00b0(0.32), 57.0\u00b0(0.43), 67.4\u00b0(0.12), 78.9\u00b0(0.07), 82.5\u00b0(0.08), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36569", "output": "4.36 4.81 5.57\n90 90 90\nCr 0.000 0.250 0.914\nCr 0.500 0.750 0.586\nCr 0.000 0.750 0.086\nCr 0.500 0.250 0.414\nN 0.724 0.076 0.635\nN 0.776 0.576 0.865\nN 0.224 0.924 0.865\nN 0.276 0.424 0.635\nN 0.276 0.924 0.365\nN 0.224 0.424 0.135\nN 0.776 0.076 0.135\nN 0.724 0.576 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InS.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.26), 23.7\u00b0(0.52), 25.8\u00b0(0.7), 29.9\u00b0(1.0), 31.1\u00b0(0.31), 33.1\u00b0(0.52), 39.1\u00b0(0.23), 41.1\u00b0(0.15), 45.2\u00b0(0.73), 46.5\u00b0(0.09), 47.7\u00b0(0.29), 49.6\u00b0(0.45), 52.8\u00b0(0.18), 57.2\u00b0(0.21), 62.8\u00b0(0.13), 64.7\u00b0(0.07), 67.9\u00b0(0.1), 82.5\u00b0(0.07), 83.5\u00b0(0.08), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163637", "output": "4.01 4.48 10.84\n90 90 89\nIn 0.000 0.881 0.880\nIn 0.500 0.381 0.620\nIn -0.000 0.119 0.120\nIn 0.500 0.619 0.380\nS -0.000 -0.017 0.349\nS 0.500 0.517 0.849\nS 0.000 0.017 0.651\nS 0.500 0.483 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2TePb.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 46.6\u00b0(0.19), 57.9\u00b0(0.38), 68.0\u00b0(0.13), 77.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156857", "output": "5.51 5.51 5.51\n60 60 60\nTh 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nTe 0.750 0.750 0.750\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF4.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 20.7\u00b0(0.18), 29.0\u00b0(0.08), 31.1\u00b0(0.07), 34.6\u00b0(0.29), 35.1\u00b0(0.13), 42.2\u00b0(0.32), 43.0\u00b0(0.61), 46.1\u00b0(0.08), 48.2\u00b0(0.07), 56.0\u00b0(0.05), 57.6\u00b0(0.09), 60.0\u00b0(0.1), 61.8\u00b0(0.3), 63.4\u00b0(0.06), 64.3\u00b0(0.06), 64.9\u00b0(0.06), 76.1\u00b0(0.08), 80.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48544", "output": "5.16 5.16 3.08\n90 90 67\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nV 0.000 0.000 0.000\nF 0.241 0.241 0.000\nF 0.238 0.762 0.500\nF 0.762 0.238 0.500\nF 0.759 0.759 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3O.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.11), 24.7\u00b0(1.0), 30.1\u00b0(0.12), 32.3\u00b0(0.91), 33.4\u00b0(0.14), 37.4\u00b0(0.77), 40.8\u00b0(0.25), 47.0\u00b0(0.1), 47.7\u00b0(0.22), 50.0\u00b0(0.3), 50.5\u00b0(0.21), 57.3\u00b0(0.24), 58.0\u00b0(0.08), 60.0\u00b0(0.16), 61.9\u00b0(0.08), 65.9\u00b0(0.09), 69.8\u00b0(0.15), 72.4\u00b0(0.16), 80.0\u00b0(0.1), 84.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123598", "output": "3.08 3.84 6.04\n72 104 90\nP 0.643 0.030 0.286\nP 0.095 0.435 0.190\nP 0.876 0.660 0.752\nO 0.386 0.875 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl2Ge2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.31), 27.7\u00b0(1.0), 36.7\u00b0(0.67), 41.4\u00b0(0.07), 42.3\u00b0(0.51), 44.6\u00b0(0.11), 48.4\u00b0(0.18), 51.3\u00b0(0.18), 57.2\u00b0(0.19), 60.7\u00b0(0.13), 66.2\u00b0(0.08), 68.6\u00b0(0.15), 72.8\u00b0(0.11), 73.6\u00b0(0.18), 77.3\u00b0(0.15), 81.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16902", "output": "4.27 4.27 6.54\n90 90 120\nEr 0.000 0.000 0.000\nAl 0.667 0.333 0.648\nAl 0.333 0.667 0.352\nGe 0.667 0.333 0.254\nGe 0.333 0.667 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsHO.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.1), 30.6\u00b0(1.0), 35.3\u00b0(0.21), 36.0\u00b0(0.1), 50.7\u00b0(0.16), 51.3\u00b0(0.34), 60.5\u00b0(0.26), 61.4\u00b0(0.13), 63.8\u00b0(0.08), 74.6\u00b0(0.05), 82.8\u00b0(0.06), 83.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135656", "output": "3.60 3.60 4.99\n90 90 90\nAs 0.500 0.000 0.267\nAs 0.000 0.500 0.733\nH 0.000 0.000 0.000\nH 0.500 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcZn.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.3), 32.4\u00b0(1.0), 40.0\u00b0(0.1), 46.5\u00b0(0.19), 52.4\u00b0(0.14), 57.8\u00b0(0.38), 67.9\u00b0(0.12), 72.6\u00b0(0.06), 77.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156753", "output": "3.90 5.52 3.91\n90 90 45\nAc 0.000 0.000 0.000\nZn 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Na.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.15), 20.9\u00b0(0.09), 29.7\u00b0(1.0), 35.0\u00b0(0.1), 42.5\u00b0(0.19), 52.7\u00b0(0.39), 61.7\u00b0(0.13), 70.0\u00b0(0.16), 85.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37542", "output": "6.01 6.01 6.01\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nYb 0.250 0.250 0.250\nNa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiC2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.87), 28.2\u00b0(0.92), 29.6\u00b0(1.0), 48.5\u00b0(0.2), 51.1\u00b0(0.2), 51.9\u00b0(0.22), 57.4\u00b0(0.06), 58.4\u00b0(0.06), 73.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139313", "output": "3.87 3.76 4.31\n58 97 140\nLi 0.892 0.809 0.893\nC 0.825 0.061 0.285\nC 0.354 0.690 0.208"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LiB3N6.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.71), 32.1\u00b0(1.0), 39.6\u00b0(0.36), 46.0\u00b0(0.19), 51.9\u00b0(0.37), 57.2\u00b0(0.31), 67.2\u00b0(0.11), 76.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142333", "output": "6.83 6.83 6.83\n109 109 109\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.500\nBa 0.000 0.500 0.000\nBa 0.500 0.000 -0.000\nLi 0.000 0.000 0.000\nB 0.000 0.500 0.500\nB 0.500 0.000 0.500\nB 0.500 0.500 0.000\nN -0.000 0.328 0.328\nN 0.000 0.672 0.672\nN 0.328 -0.000 0.328\nN 0.672 0.000 0.672\nN 0.328 0.328 -0.000\nN 0.672 0.672 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyMn4Al8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.6), 20.7\u00b0(0.46), 29.1\u00b0(0.69), 32.3\u00b0(0.33), 35.7\u00b0(0.54), 39.3\u00b0(0.11), 41.4\u00b0(0.99), 42.0\u00b0(1.0), 43.8\u00b0(0.11), 47.1\u00b0(0.16), 49.5\u00b0(0.18), 55.6\u00b0(0.16), 59.7\u00b0(0.17), 60.3\u00b0(0.37), 65.1\u00b0(0.09), 67.7\u00b0(0.19), 68.9\u00b0(0.19), 73.8\u00b0(0.1), 75.2\u00b0(0.19), 75.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153895", "output": "6.67 6.67 6.67\n97 97 136\nDy 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nMn 0.500 0.500 0.500\nMn -0.000 0.500 -0.000\nMn 0.500 -0.000 0.000\nAl 0.000 0.659 0.659\nAl 0.000 0.341 0.341\nAl 0.659 0.000 0.659\nAl 0.341 -0.000 0.341\nAl 0.500 0.719 0.219\nAl 0.500 0.281 0.781\nAl 0.719 0.500 0.219\nAl 0.281 0.500 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LiCl.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.66), 30.3\u00b0(1.0), 37.3\u00b0(0.22), 43.3\u00b0(0.2), 48.7\u00b0(0.3), 53.7\u00b0(0.4), 62.9\u00b0(0.13), 67.2\u00b0(0.15), 71.4\u00b0(0.18), 75.5\u00b0(0.08), 83.4\u00b0(0.07), 87.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69076", "output": "5.91 5.91 5.91\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2NiN2.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.06), 33.1\u00b0(0.06), 39.7\u00b0(1.0), 46.2\u00b0(0.53), 67.5\u00b0(0.15), 81.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110616", "output": "2.78 2.78 11.83\n90 90 90\nFe 0.750 0.750 0.070\nFe 0.750 0.750 0.430\nFe 0.250 0.250 0.930\nFe 0.250 0.250 0.570\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250\nN 0.750 0.750 0.595\nN 0.750 0.750 0.905\nN 0.250 0.250 0.405\nN 0.250 0.250 0.095"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAu3.\nThe XRD pattern shows main peaks at: 35.8\u00b0(1.0), 41.6\u00b0(0.48), 60.3\u00b0(0.3), 72.1\u00b0(0.4), 75.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126886", "output": "4.34 4.34 4.34\n90 90 90\nDy 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnF2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.58), 23.4\u00b0(0.3), 30.6\u00b0(0.31), 32.0\u00b0(0.45), 38.9\u00b0(1.0), 43.8\u00b0(0.33), 47.8\u00b0(0.13), 49.3\u00b0(0.13), 50.3\u00b0(0.17), 53.0\u00b0(0.11), 55.3\u00b0(0.2), 57.9\u00b0(0.12), 63.7\u00b0(0.11), 66.9\u00b0(0.19), 68.9\u00b0(0.08), 71.2\u00b0(0.1), 77.2\u00b0(0.24), 83.1\u00b0(0.1), 83.5\u00b0(0.1), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134772", "output": "4.13 4.13 3.80\n90 90 90\nMg 0.000 0.000 0.500\nSn 0.500 0.500 0.500\nF 0.500 0.000 0.000\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiTe4.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 34.2\u00b0(0.47), 34.5\u00b0(0.44), 39.9\u00b0(0.06), 47.3\u00b0(0.26), 51.6\u00b0(0.12), 53.9\u00b0(0.18), 57.7\u00b0(0.09), 66.8\u00b0(0.1), 81.1\u00b0(0.08), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142454", "output": "6.39 6.38 6.40\n89 90 90\nCo 0.000 0.500 0.500\nCo 0.500 -0.000 0.500\nNi 0.000 0.000 0.000\nNi 0.500 0.500 -0.000\nTe 0.632 0.131 0.139\nTe 0.132 0.369 0.861\nTe 0.363 0.639 0.370\nTe 0.863 0.861 0.630\nTe 0.368 0.869 0.861\nTe 0.868 0.631 0.139\nTe 0.637 0.361 0.630\nTe 0.137 0.139 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5Pb3.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.09), 22.5\u00b0(0.13), 25.4\u00b0(0.27), 28.4\u00b0(0.21), 31.2\u00b0(1.0), 31.6\u00b0(0.75), 32.3\u00b0(0.46), 33.4\u00b0(0.11), 39.7\u00b0(0.12), 41.2\u00b0(0.22), 45.8\u00b0(0.15), 48.6\u00b0(0.28), 52.2\u00b0(0.12), 56.0\u00b0(0.09), 61.8\u00b0(0.21), 62.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154589", "output": "9.60 9.60 7.01\n90 90 120\nLa 0.333 0.667 0.000\nLa 0.667 0.333 0.500\nLa 0.667 0.333 0.000\nLa 0.333 0.667 0.500\nLa 0.244 0.000 0.250\nLa 0.000 0.244 0.250\nLa 0.756 0.756 0.250\nLa 0.756 -0.000 0.750\nLa -0.000 0.756 0.750\nLa 0.244 0.244 0.750\nPb 0.608 0.000 0.250\nPb 0.000 0.608 0.250\nPb 0.392 0.392 0.250\nPb 0.392 -0.000 0.750\nPb -0.000 0.392 0.750\nPb 0.608 0.608 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAu2.\nThe XRD pattern shows main peaks at: 34.2\u00b0(0.7), 38.5\u00b0(1.0), 49.1\u00b0(0.27), 61.7\u00b0(0.07), 64.1\u00b0(0.49), 72.0\u00b0(0.08), 72.5\u00b0(0.16), 82.1\u00b0(0.13), 82.6\u00b0(0.12), 84.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19803", "output": "3.71 3.71 5.22\n110 110 90\nYb 0.000 0.000 0.000\nAu 0.664 0.664 0.328\nAu 0.336 0.336 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGaNi.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.09), 29.9\u00b0(0.18), 34.4\u00b0(0.89), 37.7\u00b0(1.0), 39.9\u00b0(0.5), 45.7\u00b0(0.28), 46.2\u00b0(0.11), 55.4\u00b0(0.16), 60.5\u00b0(0.29), 62.3\u00b0(0.26), 66.5\u00b0(0.1), 73.0\u00b0(0.2), 74.6\u00b0(0.13), 77.3\u00b0(0.09), 79.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108295", "output": "6.90 6.90 3.97\n90 90 120\nCe -0.000 0.581 0.500\nCe 0.419 0.419 0.500\nCe 0.581 -0.000 0.500\nGa 0.238 -0.000 0.000\nGa 0.762 0.762 0.000\nGa -0.000 0.238 0.000\nNi 0.667 0.333 0.000\nNi 0.333 0.667 0.000\nNi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au3S.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.08), 25.4\u00b0(0.21), 30.6\u00b0(0.09), 35.5\u00b0(0.23), 36.8\u00b0(0.26), 40.2\u00b0(1.0), 48.6\u00b0(0.05), 51.4\u00b0(0.07), 52.1\u00b0(0.16), 63.8\u00b0(0.17), 68.6\u00b0(0.21), 76.0\u00b0(0.21), 78.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37877", "output": "5.84 5.84 4.88\n90 90 120\nAu 0.166 0.332 0.250\nAu 0.668 0.834 0.250\nAu 0.166 0.834 0.250\nAu 0.834 0.668 0.750\nAu 0.332 0.166 0.750\nAu 0.834 0.166 0.750\nS 0.333 0.667 0.750\nS 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPd3.\nThe XRD pattern shows main peaks at: 38.8\u00b0(1.0), 45.1\u00b0(0.49), 65.6\u00b0(0.31), 78.9\u00b0(0.38), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126461", "output": "4.02 4.02 4.02\n90 90 90\nCd 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrSiO4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.73), 19.4\u00b0(1.0), 21.9\u00b0(0.07), 36.5\u00b0(0.44), 37.0\u00b0(0.22), 37.7\u00b0(0.12), 44.6\u00b0(0.3), 45.1\u00b0(0.62), 48.7\u00b0(0.12), 50.8\u00b0(0.06), 59.1\u00b0(0.16), 60.5\u00b0(0.12), 63.6\u00b0(0.1), 65.4\u00b0(0.36), 67.9\u00b0(0.1), 81.0\u00b0(0.07), 85.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47126", "output": "5.72 5.72 5.52\n118 61 118\nLi 0.996 0.004 0.004\nLi 0.254 0.746 0.246\nCr 0.625 0.875 0.625\nCr 0.125 0.375 0.625\nSi 0.625 0.375 0.625\nSi 0.625 0.375 0.125\nO 0.844 0.156 0.893\nO 0.844 0.156 0.418\nO 0.420 0.162 0.871\nO 0.838 0.580 0.871\nO 0.412 0.170 0.379\nO 0.830 0.588 0.379\nO 0.406 0.594 0.357\nO 0.406 0.594 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNi4B.\nThe XRD pattern shows main peaks at: 33.1\u00b0(0.6), 36.1\u00b0(0.18), 38.4\u00b0(0.16), 38.8\u00b0(0.2), 42.0\u00b0(0.73), 44.0\u00b0(0.14), 44.8\u00b0(1.0), 49.8\u00b0(0.19), 52.6\u00b0(0.14), 58.5\u00b0(0.1), 63.0\u00b0(0.16), 65.4\u00b0(0.1), 69.4\u00b0(0.12), 71.0\u00b0(0.22), 76.7\u00b0(0.22), 82.5\u00b0(0.14), 89.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14064", "output": "4.97 4.97 6.96\n90 90 119\nY 0.000 0.000 0.500\nY 0.000 0.000 0.000\nNi 0.333 0.667 0.000\nNi 0.667 0.333 0.000\nNi 0.500 0.500 0.709\nNi 0.500 0.000 0.709\nNi 0.000 0.500 0.709\nNi 0.500 0.500 0.291\nNi 0.500 0.000 0.291\nNi 0.000 0.500 0.291\nB 0.667 0.333 0.500\nB 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSeCl.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.68), 33.5\u00b0(1.0), 39.5\u00b0(0.39), 48.1\u00b0(0.17), 52.8\u00b0(0.17), 59.9\u00b0(0.34), 64.0\u00b0(0.13), 70.4\u00b0(0.1), 74.2\u00b0(0.13), 80.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117561", "output": "5.35 5.35 5.35\n60 60 60\nBa 0.250 0.250 0.250\nSe 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCo2P2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.48), 28.6\u00b0(0.39), 31.9\u00b0(0.97), 36.4\u00b0(1.0), 43.3\u00b0(0.15), 47.9\u00b0(0.41), 54.5\u00b0(0.11), 55.8\u00b0(0.45), 56.7\u00b0(0.23), 58.7\u00b0(0.32), 66.5\u00b0(0.08), 70.0\u00b0(0.11), 72.5\u00b0(0.08), 77.3\u00b0(0.09), 79.4\u00b0(0.11), 81.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179109", "output": "6.80 6.80 6.80\n147 147 46\nBa 0.000 0.000 -0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nP 0.658 0.658 -0.000\nP 0.342 0.342 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCu2O4.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.4), 33.8\u00b0(1.0), 35.3\u00b0(0.09), 41.0\u00b0(0.09), 54.2\u00b0(0.32), 59.4\u00b0(0.4), 89.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9640", "output": "6.22 6.22 6.22\n60 60 60\nY 0.625 0.625 0.625\nY 0.375 0.375 0.375\nCu 0.000 0.500 -0.000\nCu 0.000 0.000 0.000\nCu 0.500 0.000 -0.000\nCu 0.000 -0.000 0.500\nO 0.204 0.765 0.765\nO 0.235 0.235 0.796\nO 0.235 0.796 0.235\nO 0.235 0.235 0.235\nO 0.765 0.765 0.204\nO 0.796 0.235 0.235\nO 0.765 0.204 0.765\nO 0.765 0.765 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BHO2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.99), 40.6\u00b0(0.14), 41.8\u00b0(0.09), 46.8\u00b0(1.0), 59.7\u00b0(0.36), 76.4\u00b0(0.18), 78.2\u00b0(0.12), 79.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119916", "output": "2.49 2.49 4.45\n90 90 120\nB 0.333 0.667 0.003\nH 0.000 0.000 0.550\nO 0.667 0.333 0.167\nO 0.000 0.000 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNbRu2.\nThe XRD pattern shows main peaks at: 40.7\u00b0(1.0), 58.9\u00b0(0.15), 74.1\u00b0(0.32), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37572", "output": "4.43 4.43 4.43\n60 60 60\nTi 0.750 0.750 0.750\nNb 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBi.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.35), 34.9\u00b0(1.0), 46.4\u00b0(0.3), 53.8\u00b0(0.1), 59.3\u00b0(0.21), 67.4\u00b0(0.2), 78.0\u00b0(0.1), 78.5\u00b0(0.2), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123731", "output": "3.92 3.92 3.94\n90 90 120\nHf 0.333 0.667 0.750\nBi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNb2Ga2Cu3O12.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.07), 33.6\u00b0(1.0), 48.2\u00b0(0.26), 59.9\u00b0(0.33), 70.5\u00b0(0.1), 80.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140463", "output": "6.56 6.52 6.56\n70 70 109\nCa 0.000 0.000 0.000\nNb 0.500 -0.000 -0.000\nNb -0.000 -0.000 0.500\nGa -0.000 0.500 0.000\nGa 0.500 0.500 0.500\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 0.000\nCu -0.000 0.500 0.500\nO 0.521 0.695 0.174\nO 0.479 0.305 0.826\nO 0.698 0.827 0.479\nO 0.302 0.173 0.521\nO 0.307 0.827 0.870\nO 0.173 0.478 0.695\nO 0.174 0.869 0.304\nO 0.826 0.131 0.696\nO 0.870 0.695 0.826\nO 0.827 0.522 0.305\nO 0.693 0.173 0.130\nO 0.130 0.305 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.31), 33.0\u00b0(1.0), 40.7\u00b0(0.23), 47.4\u00b0(0.29), 53.4\u00b0(0.16), 59.0\u00b0(0.37), 69.3\u00b0(0.16), 74.1\u00b0(0.07), 78.9\u00b0(0.12), 83.6\u00b0(0.06), 88.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101255", "output": "3.84 3.84 7.67\n90 90 90\nFe 0.500 0.500 0.750\nFe 0.500 0.500 0.250\nBi 0.000 0.000 0.500\nBi 0.000 0.000 0.000\nO 0.500 -0.000 0.750\nO 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.250\nO 0.000 0.500 0.250\nO -0.000 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAlRu2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.35), 41.3\u00b0(1.0), 48.8\u00b0(0.18), 59.8\u00b0(0.17), 65.8\u00b0(0.07), 75.2\u00b0(0.35), 80.7\u00b0(0.06), 89.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41893", "output": "4.38 4.38 4.38\n60 60 60\nTa 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4NaTc.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.45), 25.4\u00b0(0.1), 29.8\u00b0(1.0), 31.2\u00b0(0.74), 36.2\u00b0(0.21), 39.6\u00b0(0.13), 47.6\u00b0(0.4), 52.1\u00b0(0.38), 54.7\u00b0(0.11), 61.2\u00b0(0.14), 62.0\u00b0(0.31), 65.1\u00b0(0.05), 67.4\u00b0(0.06), 73.2\u00b0(0.24), 76.8\u00b0(0.06), 84.5\u00b0(0.07), 85.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64420", "output": "7.02 7.02 7.02\n60 60 60\nBa 0.120 0.627 0.627\nBa 0.627 0.627 0.627\nBa 0.627 0.120 0.627\nBa 0.627 0.627 0.120\nNa 0.250 0.250 0.250\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuSiO4.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.31), 22.0\u00b0(0.15), 23.0\u00b0(0.13), 24.8\u00b0(1.0), 28.4\u00b0(0.39), 33.2\u00b0(0.35), 34.0\u00b0(0.31), 36.7\u00b0(0.39), 38.0\u00b0(0.34), 38.8\u00b0(0.11), 43.2\u00b0(0.12), 47.0\u00b0(0.16), 48.7\u00b0(0.13), 50.3\u00b0(0.11), 50.8\u00b0(0.1), 58.7\u00b0(0.12), 60.3\u00b0(0.23), 64.7\u00b0(0.09), 66.9\u00b0(0.21), 72.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52191", "output": "4.90 6.29 5.28\n90 90 90\nLi 0.006 0.249 0.330\nLi 0.506 0.251 0.670\nLi 0.006 0.751 0.330\nLi 0.506 0.749 0.670\nCu 0.017 0.000 0.810\nCu 0.517 0.500 0.190\nSi 0.497 0.000 0.162\nSi 0.997 0.500 0.838\nO 0.161 0.000 0.169\nO 0.601 0.000 0.864\nO 0.107 0.286 0.687\nO 0.607 0.214 0.313\nO 0.101 0.500 0.136\nO 0.661 0.500 0.831\nO 0.607 0.786 0.313\nO 0.107 0.714 0.687"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3Co.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.13), 26.6\u00b0(0.13), 27.6\u00b0(0.12), 28.6\u00b0(0.12), 30.3\u00b0(1.0), 30.9\u00b0(0.36), 31.7\u00b0(0.59), 32.8\u00b0(0.35), 33.9\u00b0(0.5), 35.4\u00b0(0.14), 37.0\u00b0(0.19), 38.7\u00b0(0.11), 40.5\u00b0(0.16), 47.7\u00b0(0.22), 52.2\u00b0(0.22), 53.4\u00b0(0.16), 54.7\u00b0(0.11), 55.5\u00b0(0.23), 57.8\u00b0(0.15), 58.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42032", "output": "6.46 9.96 7.11\n90 90 90\nPr 0.851 0.250 0.456\nPr 0.826 0.930 0.171\nPr 0.826 0.570 0.171\nPr 0.674 0.930 0.671\nPr 0.674 0.570 0.671\nPr 0.649 0.250 0.956\nPr 0.351 0.750 0.044\nPr 0.326 0.430 0.329\nPr 0.326 0.070 0.329\nPr 0.174 0.430 0.829\nPr 0.174 0.070 0.829\nPr 0.149 0.750 0.544\nCo 0.935 0.750 0.884\nCo 0.565 0.750 0.384\nCo 0.435 0.250 0.616\nCo 0.065 0.250 0.116"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3S.\nThe XRD pattern shows main peaks at: 43.9\u00b0(1.0), 51.1\u00b0(0.43), 75.2\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38347", "output": "3.57 3.57 3.57\n90 90 90\nMn 0.000 0.500 0.500\nMn 0.500 0.000 0.500\nMn 0.500 0.500 0.000\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeF4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.29), 23.7\u00b0(1.0), 24.7\u00b0(0.53), 28.8\u00b0(0.3), 32.1\u00b0(0.31), 34.6\u00b0(0.49), 35.3\u00b0(0.19), 38.1\u00b0(0.74), 40.9\u00b0(0.36), 43.3\u00b0(0.13), 45.4\u00b0(0.52), 48.0\u00b0(0.2), 48.5\u00b0(0.13), 56.4\u00b0(0.13), 59.6\u00b0(0.19), 61.2\u00b0(0.4), 66.6\u00b0(0.16), 67.1\u00b0(0.12), 70.6\u00b0(0.17), 73.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43808", "output": "5.24 5.24 6.20\n90 90 64\nLi 0.157 0.157 0.250\nLi 0.500 0.500 0.000\nLi 0.500 0.500 0.500\nLi 0.843 0.843 0.750\nFe 0.160 0.160 0.750\nFe 0.840 0.840 0.250\nF 0.234 0.750 0.750\nF 0.250 0.766 0.250\nF 0.277 0.277 0.012\nF 0.277 0.277 0.488\nF 0.723 0.723 0.988\nF 0.723 0.723 0.512\nF 0.750 0.234 0.750\nF 0.766 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2MoRu.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.1), 39.9\u00b0(1.0), 57.7\u00b0(0.17), 72.4\u00b0(0.31), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41103", "output": "4.52 4.52 4.52\n60 60 60\nTa 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nMo 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnOs.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.23), 28.7\u00b0(0.3), 35.4\u00b0(0.11), 41.0\u00b0(1.0), 46.1\u00b0(0.05), 50.8\u00b0(0.08), 55.3\u00b0(0.06), 59.4\u00b0(0.16), 67.3\u00b0(0.11), 74.8\u00b0(0.33), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189106", "output": "3.11 4.40 4.40\n90 90 90\nZn 0.500 0.000 0.000\nOs 0.500 0.500 0.500\nTi 0.000 0.000 0.500\nTi 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaTl.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.43), 28.9\u00b0(1.0), 32.0\u00b0(0.6), 37.1\u00b0(0.08), 43.6\u00b0(0.33), 45.2\u00b0(0.07), 49.1\u00b0(0.07), 49.8\u00b0(0.06), 55.1\u00b0(0.34), 56.4\u00b0(0.25), 57.0\u00b0(0.12), 66.9\u00b0(0.07), 73.4\u00b0(0.07), 74.4\u00b0(0.14), 75.5\u00b0(0.1), 84.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185904", "output": "5.60 5.60 4.02\n90 90 120\nBa -0.000 0.000 -0.000\nNa 0.333 0.667 0.500\nTl 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiPO5.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.14), 18.7\u00b0(0.15), 25.5\u00b0(0.18), 27.8\u00b0(0.68), 28.8\u00b0(0.45), 29.9\u00b0(1.0), 34.5\u00b0(0.62), 35.2\u00b0(0.31), 36.2\u00b0(0.27), 36.7\u00b0(0.14), 37.3\u00b0(0.14), 39.4\u00b0(0.19), 46.2\u00b0(0.29), 52.5\u00b0(0.11), 53.8\u00b0(0.27), 54.8\u00b0(0.13), 58.5\u00b0(0.17), 62.1\u00b0(0.21), 62.9\u00b0(0.11), 68.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9482", "output": "5.11 5.48 6.95\n103 101 105\nMg 0.347 0.227 0.804\nMg 0.678 0.853 0.325\nTi 0.011 0.504 0.500\nTi -0.012 0.496 0.008\nP 0.692 0.832 0.745\nP 0.311 0.144 0.253\nO 0.672 0.625 0.863\nO 0.973 0.883 0.677\nO 0.300 0.314 0.104\nO 0.051 0.136 0.340\nO 0.583 0.242 0.434\nO 0.312 0.864 0.136\nO 0.451 0.732 0.540\nO 0.676 0.098 0.876\nO 0.875 0.587 0.256\nO 0.097 0.434 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BP.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.42), 31.1\u00b0(0.44), 34.1\u00b0(1.0), 43.3\u00b0(0.53), 46.3\u00b0(0.05), 54.3\u00b0(0.33), 57.3\u00b0(0.39), 63.0\u00b0(0.17), 71.9\u00b0(0.14), 73.6\u00b0(0.22), 81.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137839", "output": "2.95 2.95 5.75\n90 90 90\nB 0.000 0.000 0.113\nB 0.500 0.500 0.887\nP 0.000 0.000 0.768\nP 0.500 0.500 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2B4Mo.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.09), 27.8\u00b0(0.15), 29.7\u00b0(0.54), 30.5\u00b0(0.1), 36.5\u00b0(0.79), 42.2\u00b0(0.27), 44.2\u00b0(1.0), 45.9\u00b0(0.55), 50.9\u00b0(0.21), 58.9\u00b0(0.16), 59.7\u00b0(0.15), 61.5\u00b0(0.13), 72.0\u00b0(0.21), 73.4\u00b0(0.24), 75.8\u00b0(0.08), 77.4\u00b0(0.07), 80.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94912", "output": "3.01 3.10 6.78\n103 102 90\nMn 0.186 0.186 0.373\nMn 0.814 0.814 0.627\nB 0.353 0.353 0.705\nB 0.647 0.647 0.295\nB 0.928 0.428 0.855\nB 0.072 0.572 0.145\nMo 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CS2.\nThe XRD pattern shows main peaks at: 10.3\u00b0(1.0), 20.6\u00b0(0.08), 31.4\u00b0(0.3), 34.2\u00b0(0.26), 35.8\u00b0(0.65), 39.8\u00b0(0.26), 42.2\u00b0(0.4), 55.6\u00b0(0.28), 56.3\u00b0(0.23), 67.9\u00b0(0.1), 72.0\u00b0(0.17), 83.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4456", "output": "8.83 8.83 8.83\n21 21 21\nNb 0.620 0.620 0.620\nNb 0.380 0.380 0.380\nC 0.000 0.000 0.000\nS 0.776 0.776 0.776\nS 0.224 0.224 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsN.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.37), 31.0\u00b0(0.39), 38.3\u00b0(1.0), 44.5\u00b0(0.67), 50.1\u00b0(0.16), 55.2\u00b0(0.16), 64.7\u00b0(0.46), 69.2\u00b0(0.08), 73.5\u00b0(0.07), 77.7\u00b0(0.42), 81.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35021", "output": "4.07 4.07 4.07\n90 90 90\nOs 0.500 0.500 0.000\nOs 0.500 0.000 0.500\nOs 0.000 0.500 0.500\nN 0.000 0.000 0.500\nN 0.000 0.500 0.000\nN 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgC4N3.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.42), 16.6\u00b0(0.27), 22.6\u00b0(0.25), 25.8\u00b0(1.0), 28.2\u00b0(0.19), 31.4\u00b0(0.35), 36.1\u00b0(0.2), 37.6\u00b0(0.08), 39.0\u00b0(0.13), 41.7\u00b0(0.2), 44.3\u00b0(0.06), 45.6\u00b0(0.07), 47.3\u00b0(0.07), 47.8\u00b0(0.09), 49.3\u00b0(0.09), 53.1\u00b0(0.12), 56.8\u00b0(0.08), 58.9\u00b0(0.08), 61.0\u00b0(0.06), 64.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153740", "output": "6.98 6.98 6.98\n125 111 93\nAg 0.880 0.147 0.767\nAg 0.120 0.887 0.267\nC 0.695 0.535 0.339\nC 0.305 0.644 0.839\nC 0.625 0.274 0.149\nC 0.375 0.524 0.649\nC 0.564 0.463 0.709\nC 0.436 0.145 0.899\nC 0.746 0.145 0.209\nC 0.254 0.463 0.399\nN 0.752 0.752 0.500\nN 0.248 0.747 -0.000\nN 0.723 0.415 0.763\nN 0.277 0.041 0.692\nN 0.848 0.041 0.263\nN 0.152 0.415 0.192"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Kr.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.37), 26.7\u00b0(0.13), 27.5\u00b0(0.5), 28.7\u00b0(1.0), 30.2\u00b0(0.89), 33.8\u00b0(0.05), 35.9\u00b0(0.15), 40.6\u00b0(0.11), 45.7\u00b0(0.37), 48.5\u00b0(0.22), 51.3\u00b0(0.19), 54.2\u00b0(0.45), 54.9\u00b0(0.16), 55.8\u00b0(0.15), 74.2\u00b0(0.12), 74.9\u00b0(0.12), 75.8\u00b0(0.05), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25391", "output": "3.97 3.97 9.98\n101 78 119\nKr 0.000 0.000 0.000\nKr 0.222 0.778 0.333\nKr 0.778 0.222 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2MnAl3S8.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.44), 24.7\u00b0(0.15), 29.0\u00b0(0.49), 30.3\u00b0(0.25), 35.1\u00b0(1.0), 46.1\u00b0(0.33), 50.5\u00b0(0.9), 63.0\u00b0(0.14), 74.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148323", "output": "7.22 7.24 7.22\n60 60 60\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nMn 0.500 0.000 0.500\nAl 0.500 0.500 0.500\nAl 0.500 0.500 -0.000\nAl -0.000 0.500 0.500\nS 0.740 0.735 0.740\nS 0.260 0.265 0.715\nS 0.261 0.716 0.261\nS 0.715 0.265 0.260\nS 0.739 0.284 0.739\nS 0.285 0.735 0.740\nS 0.260 0.265 0.260\nS 0.740 0.735 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuInPd.\nThe XRD pattern shows main peaks at: 33.7\u00b0(1.0), 35.7\u00b0(0.42), 36.4\u00b0(0.75), 40.7\u00b0(0.42), 43.6\u00b0(0.17), 49.4\u00b0(0.29), 55.7\u00b0(0.16), 62.5\u00b0(0.16), 65.9\u00b0(0.2), 66.3\u00b0(0.3), 72.5\u00b0(0.1), 76.0\u00b0(0.11), 82.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158731", "output": "7.68 7.68 3.68\n90 90 120\nLu 0.597 0.000 0.500\nLu 0.403 0.403 0.500\nLu 0.000 0.597 0.500\nIn 0.267 -0.000 0.000\nIn -0.000 0.267 0.000\nIn 0.733 0.733 0.000\nPd 0.667 0.333 0.000\nPd 0.333 0.667 0.000\nPd 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPt2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.65), 42.1\u00b0(1.0), 52.2\u00b0(0.19), 61.1\u00b0(0.16), 69.2\u00b0(0.24), 77.0\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41708", "output": "4.29 4.29 4.29\n59 59 59\nLi 0.250 0.250 0.250\nMn 0.750 0.750 0.750\nPt 0.000 0.000 -0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSn3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.39), 26.8\u00b0(0.24), 31.3\u00b0(1.0), 32.2\u00b0(0.29), 35.0\u00b0(0.08), 35.7\u00b0(0.13), 39.3\u00b0(0.09), 42.4\u00b0(0.14), 44.0\u00b0(0.23), 47.3\u00b0(0.11), 48.8\u00b0(0.1), 52.2\u00b0(0.08), 56.9\u00b0(0.2), 58.4\u00b0(0.12), 60.7\u00b0(0.1), 65.7\u00b0(0.08), 70.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171885", "output": "7.68 7.68 5.56\n90 90 120\nRb 0.333 0.667 0.750\nRb 0.667 0.333 0.250\nSn 0.133 0.266 0.250\nSn 0.734 0.867 0.250\nSn 0.133 0.867 0.250\nSn 0.867 0.734 0.750\nSn 0.266 0.133 0.750\nSn 0.867 0.133 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2AsSe.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.2), 30.2\u00b0(1.0), 43.3\u00b0(0.82), 51.3\u00b0(0.09), 53.7\u00b0(0.29), 62.9\u00b0(0.12), 71.4\u00b0(0.34), 79.4\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102184", "output": "4.18 4.18 5.91\n90 90 90\nSm 0.000 0.000 0.500\nSm 0.500 0.500 0.000\nAs 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRh3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.08), 33.3\u00b0(0.06), 41.1\u00b0(1.0), 47.8\u00b0(0.44), 70.0\u00b0(0.29), 84.5\u00b0(0.36), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19616", "output": "3.80 3.80 3.80\n90 90 90\nV 0.000 0.000 0.000\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500\nRh 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WO3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.89), 23.0\u00b0(0.95), 23.6\u00b0(1.0), 25.9\u00b0(0.16), 28.1\u00b0(0.25), 32.5\u00b0(0.45), 33.0\u00b0(0.51), 33.2\u00b0(0.52), 34.7\u00b0(0.11), 40.6\u00b0(0.29), 46.3\u00b0(0.13), 47.0\u00b0(0.13), 48.3\u00b0(0.19), 49.4\u00b0(0.21), 52.6\u00b0(0.14), 53.3\u00b0(0.12), 54.1\u00b0(0.27), 58.1\u00b0(0.11), 58.6\u00b0(0.11), 59.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52394", "output": "3.93 7.54 7.73\n90 90 90\nW 0.942 0.250 0.029\nW 0.058 0.750 0.971\nW 0.942 0.750 0.471\nW 0.058 0.250 0.529\nO 0.511 0.750 -0.013\nO 0.489 0.250 0.013\nO 0.007 0.250 0.760\nO -0.007 0.750 0.240\nO 0.000 0.500 0.500\nO 0.000 0.000 0.500\nO 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.007 0.750 0.740\nO 0.993 0.250 0.260\nO 0.511 0.250 0.513\nO 0.489 0.750 0.487"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrInPd2.\nThe XRD pattern shows main peaks at: 37.1\u00b0(0.58), 38.5\u00b0(1.0), 53.4\u00b0(0.21), 57.8\u00b0(0.08), 67.8\u00b0(0.38), 70.7\u00b0(0.15), 78.9\u00b0(0.06), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102643", "output": "3.43 3.43 6.38\n90 90 90\nZr 0.000 0.000 0.500\nIn 0.000 0.000 0.000\nPd 0.500 0.500 0.271\nPd 0.500 0.500 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2YTlV2O7.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.13), 14.1\u00b0(0.14), 24.2\u00b0(0.19), 27.2\u00b0(0.19), 31.6\u00b0(1.0), 32.9\u00b0(0.6), 33.7\u00b0(0.12), 35.7\u00b0(0.14), 44.0\u00b0(0.17), 47.2\u00b0(0.32), 49.3\u00b0(0.11), 57.9\u00b0(0.38), 60.6\u00b0(0.11), 69.0\u00b0(0.09), 78.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9267", "output": "3.85 3.85 12.56\n90 90 90\nSr 0.500 0.500 0.808\nSr 0.500 0.500 0.192\nY 0.500 0.500 0.500\nTl 1.000 0.000 0.000\nV 0.000 0.000 0.635\nV 0.000 -0.000 0.365\nO 0.000 0.500 0.617\nO 0.500 0.000 0.617\nO 0.000 0.500 0.383\nO 0.500 -0.000 0.383\nO 1.000 -0.000 0.787\nO 1.000 -0.000 0.213\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.23), 29.4\u00b0(0.27), 31.4\u00b0(1.0), 40.8\u00b0(0.16), 48.9\u00b0(0.17), 53.4\u00b0(0.19), 58.1\u00b0(0.2), 59.3\u00b0(0.14), 75.4\u00b0(0.06), 80.4\u00b0(0.1), 81.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-931", "output": "3.72 3.72 6.08\n90 90 120\nNa 0.333 0.667 0.250\nNa 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BC5.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.08), 42.4\u00b0(0.29), 43.3\u00b0(1.0), 73.1\u00b0(0.23), 74.3\u00b0(0.25), 88.3\u00b0(0.1), 89.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35826", "output": "2.55 2.55 6.39\n90 90 119\nB 0.000 0.000 0.993\nC 0.000 0.000 0.740\nC 0.333 0.667 0.661\nC 0.667 0.333 0.335\nC 0.333 0.667 0.418\nC 0.667 0.333 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSb.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 39.0\u00b0(0.77), 48.3\u00b0(0.28), 56.4\u00b0(0.13), 63.8\u00b0(0.33), 70.7\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20064", "output": "4.62 4.62 4.62\n59 59 60\nLa 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Y.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 36.2\u00b0(0.5), 52.1\u00b0(0.36), 62.0\u00b0(0.42), 65.1\u00b0(0.12), 76.8\u00b0(0.06), 85.2\u00b0(0.17), 88.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37427", "output": "4.97 4.97 4.97\n90 90 90\nDy 0.000 0.500 0.500\nDy 0.500 0.000 0.500\nDy 0.500 0.500 0.000\nY 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoBi2O6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.08), 20.3\u00b0(0.25), 25.7\u00b0(1.0), 31.6\u00b0(0.11), 32.9\u00b0(0.88), 36.7\u00b0(0.29), 41.2\u00b0(0.07), 42.3\u00b0(0.12), 45.2\u00b0(0.05), 50.1\u00b0(0.75), 52.9\u00b0(0.19), 59.7\u00b0(0.17), 63.7\u00b0(0.21), 75.8\u00b0(0.16), 78.1\u00b0(0.05), 87.4\u00b0(0.14), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46240", "output": "4.89 4.89 9.85\n90 90 89\nCo 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nBi 1.000 0.000 0.334\nBi 0.000 -0.000 0.666\nBi 0.500 0.500 0.166\nBi 0.500 0.500 0.834\nO 0.820 0.180 0.147\nO 0.680 0.680 0.647\nO 0.680 0.680 0.353\nO 0.724 0.724 -0.000\nO 0.276 0.276 0.000\nO 0.180 0.820 0.853\nO 0.320 0.320 0.353\nO 0.820 0.180 0.853\nO 0.180 0.820 0.147\nO 0.225 0.775 0.500\nO 0.320 0.320 0.647\nO 0.775 0.225 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAg3S2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 24.3\u00b0(0.09), 29.2\u00b0(0.21), 30.5\u00b0(0.31), 32.6\u00b0(0.93), 33.6\u00b0(0.18), 34.2\u00b0(0.1), 36.2\u00b0(0.46), 37.4\u00b0(0.16), 40.4\u00b0(0.26), 40.9\u00b0(0.12), 41.9\u00b0(0.32), 45.0\u00b0(0.1), 46.1\u00b0(0.17), 48.1\u00b0(0.09), 54.0\u00b0(0.11), 54.8\u00b0(0.1), 57.1\u00b0(0.08), 64.1\u00b0(0.11), 70.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151185", "output": "8.32 8.32 8.79\n66 66 30\nRb 0.866 0.866 0.042\nRb 0.134 0.134 0.958\nAg 0.402 0.402 0.653\nAg 0.598 0.598 0.347\nAg 0.311 0.311 0.412\nAg 0.689 0.689 0.588\nAg 0.939 0.939 0.405\nAg 0.061 0.061 0.595\nS 0.802 0.802 0.712\nS 0.198 0.198 0.288\nS 0.481 0.481 0.221\nS 0.519 0.519 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScB2Ir2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.81), 32.9\u00b0(0.48), 39.5\u00b0(1.0), 43.0\u00b0(0.2), 47.3\u00b0(0.33), 52.3\u00b0(0.31), 55.2\u00b0(0.29), 65.8\u00b0(0.23), 69.1\u00b0(0.11), 73.1\u00b0(0.11), 76.4\u00b0(0.15), 78.7\u00b0(0.08), 82.6\u00b0(0.25), 84.9\u00b0(0.12), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158047", "output": "5.01 5.01 5.01\n134 134 65\nSc 0.000 0.000 0.000\nB 0.387 0.387 -0.000\nB 0.613 0.613 0.000\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeN.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.38), 23.6\u00b0(0.78), 30.1\u00b0(1.0), 37.4\u00b0(0.11), 41.5\u00b0(0.22), 44.7\u00b0(0.29), 45.8\u00b0(0.24), 48.3\u00b0(0.11), 52.2\u00b0(0.21), 57.1\u00b0(0.18), 63.0\u00b0(0.12), 65.6\u00b0(0.09), 68.8\u00b0(0.19), 78.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128582", "output": "4.35 4.35 4.81\n90 90 120\nXe 0.667 0.333 0.750\nN 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PbSe.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.1), 30.3\u00b0(1.0), 35.7\u00b0(0.07), 43.4\u00b0(0.19), 53.8\u00b0(0.37), 63.0\u00b0(0.12), 71.5\u00b0(0.16), 87.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65556", "output": "5.90 5.90 5.90\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nPb 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5SbAu2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.12), 32.0\u00b0(0.09), 32.6\u00b0(1.0), 35.5\u00b0(0.53), 42.1\u00b0(0.08), 43.3\u00b0(0.13), 45.3\u00b0(0.07), 46.0\u00b0(0.07), 48.3\u00b0(0.06), 51.1\u00b0(0.06), 51.7\u00b0(0.09), 56.2\u00b0(0.09), 57.2\u00b0(0.05), 63.6\u00b0(0.05), 66.6\u00b0(0.19), 70.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63578", "output": "8.57 8.57 8.57\n124 124 82\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nHo 0.298 0.489 0.500\nHo 0.989 0.798 0.500\nHo 0.489 0.989 0.192\nHo 0.798 0.298 0.808\nHo 0.202 0.702 0.192\nHo 0.511 0.011 0.808\nHo 0.011 0.202 0.500\nHo 0.702 0.511 0.500\nSb 0.250 0.250 0.000\nSb 0.750 0.750 0.000\nAu 0.639 0.861 0.500\nAu 0.361 0.139 0.500\nAu 0.861 0.361 0.222\nAu 0.139 0.639 0.778"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca5Pt2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 22.4\u00b0(0.32), 23.4\u00b0(0.57), 24.8\u00b0(0.21), 26.9\u00b0(0.14), 31.0\u00b0(0.13), 32.2\u00b0(0.15), 33.8\u00b0(0.17), 34.8\u00b0(0.39), 35.3\u00b0(0.29), 36.2\u00b0(0.11), 36.9\u00b0(0.23), 38.0\u00b0(0.27), 38.9\u00b0(0.34), 39.4\u00b0(0.15), 42.3\u00b0(0.13), 43.3\u00b0(0.11), 45.0\u00b0(0.12), 45.5\u00b0(0.16), 51.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171082", "output": "6.62 7.61 8.67\n97 112 90\nCa 0.978 0.919 0.178\nCa 0.801 0.581 0.822\nCa 0.022 0.081 0.822\nCa 0.199 0.419 0.178\nCa 0.640 0.821 0.436\nCa 0.204 0.679 0.564\nCa 0.360 0.179 0.564\nCa 0.796 0.321 0.436\nCa 0.424 0.750 -0.000\nCa 0.576 0.250 0.000\nPt 0.824 0.583 0.221\nPt 0.603 0.917 0.779\nPt 0.176 0.417 0.779\nPt 0.397 0.083 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsSe2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.95), 30.9\u00b0(0.19), 31.4\u00b0(0.55), 34.6\u00b0(1.0), 40.4\u00b0(0.26), 43.1\u00b0(0.19), 44.6\u00b0(0.26), 45.8\u00b0(0.27), 48.9\u00b0(0.38), 52.6\u00b0(0.16), 54.9\u00b0(0.19), 57.8\u00b0(0.12), 59.9\u00b0(0.19), 67.3\u00b0(0.2), 69.8\u00b0(0.08), 72.9\u00b0(0.1), 74.7\u00b0(0.08), 82.0\u00b0(0.09), 83.8\u00b0(0.08), 84.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123689", "output": "3.80 3.19 5.57\n90 93 114\nOs -0.000 0.333 0.167\nSe 0.626 0.646 0.422\nSe 0.374 0.020 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrNdSb4.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.18), 28.2\u00b0(0.12), 29.9\u00b0(0.51), 32.4\u00b0(1.0), 34.4\u00b0(0.45), 41.1\u00b0(0.55), 43.5\u00b0(0.09), 48.0\u00b0(0.18), 58.3\u00b0(0.1), 59.8\u00b0(0.09), 68.3\u00b0(0.29), 70.9\u00b0(0.09), 88.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171614", "output": "4.42 4.42 18.42\n89 89 91\nPr 0.139 0.139 0.389\nPr 0.861 0.861 0.611\nNd 0.360 0.360 0.890\nNd 0.640 0.640 0.110\nSb 0.876 0.376 0.751\nSb 0.624 0.124 0.249\nSb 0.124 0.624 0.249\nSb 0.376 0.876 0.751\nSb 0.365 0.365 0.563\nSb 0.635 0.635 0.437\nSb 0.136 0.136 0.063\nSb 0.864 0.864 0.937"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.34), 30.5\u00b0(1.0), 37.6\u00b0(0.11), 43.7\u00b0(0.15), 49.1\u00b0(0.14), 54.2\u00b0(0.35), 63.4\u00b0(0.1), 72.1\u00b0(0.11), 88.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168097", "output": "5.86 4.16 5.86\n90 90 90\nSr 0.250 0.500 0.250\nSr 0.750 0.500 0.750\nMg 0.750 -0.000 0.250\nMg 0.250 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbVO3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.43), 26.7\u00b0(0.11), 34.0\u00b0(1.0), 35.8\u00b0(0.09), 41.7\u00b0(0.13), 42.2\u00b0(0.17), 48.8\u00b0(0.35), 50.3\u00b0(0.08), 55.0\u00b0(0.11), 56.0\u00b0(0.1), 60.4\u00b0(0.11), 61.1\u00b0(0.25), 67.2\u00b0(0.06), 71.5\u00b0(0.13), 82.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161669", "output": "5.23 5.33 7.46\n90 90 90\nYb 0.509 0.546 0.250\nYb 0.991 0.046 0.250\nYb 0.491 0.454 0.750\nYb 0.009 0.954 0.750\nV 0.500 0.000 0.500\nV 0.000 0.500 0.000\nV 0.500 0.000 0.000\nV 0.000 0.500 0.500\nO 0.792 0.790 0.463\nO 0.208 0.210 0.963\nO 0.571 0.014 0.750\nO 0.429 0.986 0.250\nO 0.071 0.486 0.250\nO 0.708 0.290 0.463\nO 0.708 0.290 0.037\nO 0.929 0.514 0.750\nO 0.208 0.210 0.537\nO 0.792 0.790 0.037\nO 0.292 0.710 0.537\nO 0.292 0.710 0.963"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrCl3.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.19), 22.2\u00b0(0.07), 25.3\u00b0(0.17), 27.8\u00b0(1.0), 33.9\u00b0(0.52), 42.4\u00b0(0.08), 44.6\u00b0(0.07), 45.3\u00b0(0.11), 49.1\u00b0(0.11), 53.3\u00b0(0.2), 54.0\u00b0(0.13), 57.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124238", "output": "4.20 3.84 8.00\n90 89 123\nBr 0.814 1.000 0.382\nCl 0.095 0.000 0.619\nCl 0.684 0.000 0.891\nCl 0.407 1.000 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTmAg2.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 50.9\u00b0(0.17), 63.5\u00b0(0.33), 74.9\u00b0(0.11), 85.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175974", "output": "5.07 5.07 5.07\n60 60 60\nDy 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nAg 0.500 0.500 0.500\nAg 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMn2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.11), 22.8\u00b0(0.07), 24.6\u00b0(0.08), 38.2\u00b0(0.25), 41.2\u00b0(0.76), 44.4\u00b0(0.1), 44.9\u00b0(1.0), 45.9\u00b0(0.93), 46.7\u00b0(0.26), 50.5\u00b0(0.27), 52.1\u00b0(0.13), 57.4\u00b0(0.05), 71.1\u00b0(0.2), 73.7\u00b0(0.22), 77.0\u00b0(0.29), 79.2\u00b0(0.11), 81.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152579", "output": "4.72 4.72 7.78\n90 90 119\nTi 0.333 0.667 0.063\nTi 0.667 0.333 0.563\nTi 0.667 0.333 0.937\nTi 0.333 0.667 0.437\nMn 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nMn 0.828 0.655 0.250\nMn 0.345 0.172 0.250\nMn 0.828 0.172 0.250\nMn 0.172 0.345 0.750\nMn 0.655 0.828 0.750\nMn 0.172 0.828 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.4\u00b0(0.13), 39.0\u00b0(0.45), 45.1\u00b0(0.08), 49.2\u00b0(0.36), 59.2\u00b0(0.12), 64.9\u00b0(0.09), 66.3\u00b0(0.12), 69.6\u00b0(0.14), 77.7\u00b0(0.07), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30559", "output": "5.01 5.01 5.01\n32 32 32\nNi 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4Y.\nThe XRD pattern shows main peaks at: 5.8\u00b0(0.06), 29.6\u00b0(1.0), 34.3\u00b0(0.56), 49.4\u00b0(0.21), 58.7\u00b0(0.12), 61.5\u00b0(0.1), 80.2\u00b0(0.09), 82.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107268", "output": "15.28 15.28 15.28\n13 13 13\nYb 0.602 0.602 0.602\nYb 0.201 0.201 0.201\nYb 0.799 0.799 0.799\nYb 0.398 0.398 0.398\nY 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZrO3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.13), 20.3\u00b0(1.0), 22.2\u00b0(0.33), 26.5\u00b0(0.6), 31.2\u00b0(0.12), 35.0\u00b0(0.18), 35.9\u00b0(0.17), 39.3\u00b0(0.16), 40.5\u00b0(0.31), 42.3\u00b0(0.51), 43.8\u00b0(0.09), 47.2\u00b0(0.09), 50.7\u00b0(0.09), 53.8\u00b0(0.08), 54.7\u00b0(0.13), 57.5\u00b0(0.08), 59.8\u00b0(0.17), 60.1\u00b0(0.17), 61.3\u00b0(0.16), 76.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151216", "output": "5.27 5.27 5.40\n79 79 118\nLi 0.416 0.566 0.009\nLi 0.566 0.416 0.509\nLi 0.733 0.249 0.009\nLi 0.249 0.733 0.509\nZr 0.083 0.900 0.009\nZr 0.900 0.083 0.509\nO 0.491 0.991 0.759\nO 0.991 0.491 0.259\nO 0.835 0.683 0.770\nO 0.683 0.835 0.270\nO 0.147 0.299 0.748\nO 0.299 0.147 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb5Ge3B.\nThe XRD pattern shows main peaks at: 33.3\u00b0(0.16), 35.2\u00b0(0.31), 36.0\u00b0(0.14), 39.1\u00b0(1.0), 40.2\u00b0(0.39), 40.8\u00b0(0.8), 51.8\u00b0(0.11), 58.6\u00b0(0.17), 62.5\u00b0(0.1), 63.4\u00b0(0.25), 65.4\u00b0(0.13), 69.9\u00b0(0.09), 79.6\u00b0(0.14), 83.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146138", "output": "7.78 7.78 5.38\n90 90 120\nNb 0.667 0.333 0.500\nNb -0.000 0.756 0.750\nNb 0.244 0.244 0.750\nNb 0.000 0.244 0.250\nNb 0.244 0.000 0.250\nNb 0.756 -0.000 0.750\nNb 0.667 0.333 0.000\nNb 0.333 0.667 0.000\nNb 0.333 0.667 0.500\nNb 0.756 0.756 0.250\nGe 0.400 0.400 0.250\nGe 0.600 0.000 0.250\nGe 0.000 0.600 0.250\nGe 0.600 0.600 0.750\nGe 0.400 -0.000 0.750\nGe -0.000 0.400 0.750\nB 0.000 0.000 0.500\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlSb.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.29), 29.6\u00b0(1.0), 30.9\u00b0(0.32), 44.3\u00b0(0.14), 47.2\u00b0(0.35), 51.6\u00b0(0.28), 58.3\u00b0(0.06), 60.7\u00b0(0.12), 61.4\u00b0(0.14), 70.4\u00b0(0.07), 72.5\u00b0(0.23), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64799", "output": "7.08 7.08 7.08\n60 60 60\nBa 0.129 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.129 0.624\nBa 0.624 0.624 0.129\nTl 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIn2O4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.72), 31.7\u00b0(1.0), 33.2\u00b0(0.39), 38.5\u00b0(0.45), 50.7\u00b0(0.33), 55.6\u00b0(0.45), 82.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12454", "output": "6.62 6.62 6.62\n120 120 90\nCa 0.375 0.625 0.750\nCa 0.625 0.375 0.250\nIn 0.500 0.000 0.500\nIn 0.000 0.000 0.000\nIn 0.000 0.000 0.500\nIn 0.000 0.500 0.000\nO 0.764 0.791 0.527\nO 0.764 0.236 0.973\nO 0.209 0.236 0.973\nO 0.236 0.209 0.473\nO 0.236 0.764 0.473\nO 0.236 0.764 0.027\nO 0.764 0.236 0.527\nO 0.791 0.764 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Ag4Sn4.\nThe XRD pattern shows main peaks at: 31.4\u00b0(1.0), 32.3\u00b0(0.7), 34.7\u00b0(0.24), 35.5\u00b0(0.15), 38.3\u00b0(0.41), 40.7\u00b0(0.22), 42.7\u00b0(0.22), 43.2\u00b0(0.14), 47.3\u00b0(0.06), 49.6\u00b0(0.07), 50.3\u00b0(0.12), 52.7\u00b0(0.11), 57.1\u00b0(0.17), 64.3\u00b0(0.06), 71.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96928", "output": "4.70 7.36 8.89\n114 105 89\nCe -0.000 0.500 -0.000\nCe 0.129 0.129 0.258\nCe 0.871 0.871 0.742\nAg 0.330 0.525 0.660\nAg 0.670 0.475 0.340\nAg 0.670 0.866 0.340\nAg 0.330 0.134 0.660\nSn 0.214 0.714 0.429\nSn 0.786 0.286 0.571\nSn 0.500 0.197 1.000\nSn 0.500 0.803 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2TeO6.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 32.1\u00b0(0.88), 36.1\u00b0(0.25), 49.0\u00b0(0.61), 51.9\u00b0(0.15), 58.6\u00b0(0.16), 62.4\u00b0(0.19), 74.2\u00b0(0.15), 85.4\u00b0(0.13), 87.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50207", "output": "4.98 10.10 4.98\n90 90 90\nDy 0.000 0.666 0.000\nDy 0.000 0.334 0.000\nDy 0.500 0.834 0.500\nDy 0.500 0.166 0.500\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nO 0.778 0.500 0.778\nO 0.278 0.000 0.722\nO 0.317 0.354 0.683\nO 0.317 0.646 0.683\nO 0.683 0.354 0.317\nO 0.222 0.500 0.222\nO 0.722 0.000 0.278\nO 0.817 0.854 0.817\nO 0.183 0.146 0.183\nO 0.183 0.854 0.183\nO 0.683 0.646 0.317\nO 0.817 0.146 0.817"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2N2O.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.16), 19.6\u00b0(0.94), 22.3\u00b0(0.19), 25.3\u00b0(0.38), 29.9\u00b0(0.1), 34.3\u00b0(1.0), 35.2\u00b0(0.89), 39.9\u00b0(0.34), 41.3\u00b0(0.15), 45.6\u00b0(0.07), 48.4\u00b0(0.05), 50.8\u00b0(0.09), 54.7\u00b0(0.06), 56.5\u00b0(0.13), 58.8\u00b0(0.47), 68.3\u00b0(0.22), 69.9\u00b0(0.2), 70.8\u00b0(0.11), 72.3\u00b0(0.08), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43776", "output": "5.37 5.58 5.58\n57 98 81\nGe 0.493 0.833 0.822\nGe 0.497 0.499 0.503\nGe 0.993 0.345 0.333\nGe 0.997 0.664 0.668\nN 0.636 0.737 0.589\nN 0.628 0.503 0.212\nN 0.136 0.578 0.430\nN 0.128 0.955 0.664\nO 0.120 0.354 0.052\nO 0.620 0.115 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LaCuCl6.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 24.1\u00b0(0.53), 34.4\u00b0(0.62), 38.6\u00b0(0.43), 42.4\u00b0(0.2), 49.4\u00b0(0.43), 52.6\u00b0(0.21), 61.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106897", "output": "7.38 7.38 7.38\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLa 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nCl 0.738 0.262 0.262\nCl 0.262 0.262 0.738\nCl 0.262 0.738 0.738\nCl 0.262 0.738 0.262\nCl 0.738 0.262 0.738\nCl 0.738 0.738 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CrMo.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.4), 24.7\u00b0(0.86), 35.8\u00b0(0.67), 38.0\u00b0(0.12), 44.0\u00b0(1.0), 50.7\u00b0(0.16), 51.6\u00b0(0.29), 58.0\u00b0(0.32), 63.7\u00b0(0.21), 75.2\u00b0(0.17), 75.9\u00b0(0.09), 81.3\u00b0(0.11), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74675", "output": "2.51 2.51 7.20\n90 90 90\nBe 0.000 0.000 0.763\nBe 0.000 0.000 0.237\nCr 0.500 0.500 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UHg3.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.24), 35.6\u00b0(1.0), 47.5\u00b0(0.14), 54.8\u00b0(0.19), 63.5\u00b0(0.18), 66.9\u00b0(0.25), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150083", "output": "6.70 6.70 5.09\n90 90 120\nU 0.333 0.667 0.250\nU 0.667 0.333 0.750\nHg 0.834 0.668 0.250\nHg 0.332 0.166 0.250\nHg 0.834 0.166 0.250\nHg 0.166 0.332 0.750\nHg 0.668 0.834 0.750\nHg 0.166 0.834 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaS2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 29.0\u00b0(0.07), 31.3\u00b0(0.37), 32.4\u00b0(0.37), 36.7\u00b0(0.36), 39.6\u00b0(0.35), 44.2\u00b0(0.07), 46.6\u00b0(0.23), 50.6\u00b0(0.15), 54.9\u00b0(0.16), 57.1\u00b0(0.17), 59.4\u00b0(0.07), 67.9\u00b0(0.06), 69.8\u00b0(0.07), 73.0\u00b0(0.08), 85.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78821", "output": "3.34 3.34 6.45\n74 74 60\nTa 1.000 1.000 0.000\nS 0.751 0.751 0.746\nS 0.582 0.582 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSn3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.16), 26.9\u00b0(0.14), 33.1\u00b0(1.0), 38.5\u00b0(0.53), 43.2\u00b0(0.09), 47.6\u00b0(0.07), 55.5\u00b0(0.38), 66.2\u00b0(0.47), 69.6\u00b0(0.13), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37210", "output": "4.68 4.68 4.68\n90 90 90\nSi 0.000 0.000 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500\nSn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlICl6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.23), 15.2\u00b0(0.92), 16.3\u00b0(0.49), 18.2\u00b0(0.24), 19.9\u00b0(0.43), 20.8\u00b0(0.38), 22.0\u00b0(0.72), 22.4\u00b0(0.79), 27.8\u00b0(0.77), 28.7\u00b0(0.28), 29.1\u00b0(0.3), 31.5\u00b0(0.31), 31.8\u00b0(0.52), 32.4\u00b0(1.0), 34.0\u00b0(0.2), 37.7\u00b0(0.17), 42.3\u00b0(0.16), 45.6\u00b0(0.18), 52.2\u00b0(0.23), 53.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13789", "output": "6.08 10.87 7.00\n90 97 90\nAl 0.412 0.089 0.477\nAl 0.588 0.589 0.523\nI 0.016 0.748 0.192\nI 0.984 0.248 0.808\nCl 0.696 0.776 0.454\nCl 0.304 0.276 0.546\nCl 0.696 0.201 -0.006\nCl 0.304 0.701 0.006\nCl 0.195 0.377 0.036\nCl 0.805 0.877 0.964\nCl 0.301 0.049 0.182\nCl 0.699 0.549 0.818\nCl 0.778 0.098 0.499\nCl 0.222 0.598 0.501\nCl 0.691 0.461 0.324\nCl 0.309 0.961 0.676"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2MgSe4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.24), 20.5\u00b0(0.18), 24.3\u00b0(0.22), 29.2\u00b0(0.08), 31.1\u00b0(0.52), 32.7\u00b0(1.0), 37.5\u00b0(0.7), 38.8\u00b0(0.33), 46.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140482", "output": "7.64 7.64 7.64\n111 111 106\nPm 0.875 0.749 0.374\nPm 0.499 0.125 0.874\nPm 0.375 0.501 0.626\nPm 0.251 0.625 0.126\nMg 0.000 0.000 0.000\nMg 0.750 0.250 0.500\nSe 0.505 0.376 0.265\nSe 0.760 0.495 0.871\nSe 0.111 0.240 0.735\nSe 0.624 0.889 0.129\nSe 0.245 0.010 0.371\nSe 0.990 0.361 0.235\nSe 0.639 0.874 0.629\nSe 0.126 0.755 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2P2.\nThe XRD pattern shows main peaks at: 19.5\u00b0(1.0), 25.7\u00b0(0.22), 33.7\u00b0(0.09), 38.1\u00b0(0.12), 39.3\u00b0(0.71), 48.5\u00b0(0.41), 53.0\u00b0(0.58), 63.3\u00b0(0.05), 71.0\u00b0(0.12), 71.7\u00b0(0.11), 74.4\u00b0(0.08), 81.6\u00b0(0.06), 84.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50724", "output": "3.76 5.27 3.76\n69 90 110\nLi 0.000 0.000 0.000\nFe 0.250 0.500 0.250\nFe 0.750 0.500 0.750\nP 0.627 0.253 0.373\nP 0.373 0.747 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNi2Sn2.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.08), 29.7\u00b0(0.09), 33.6\u00b0(1.0), 40.5\u00b0(0.47), 46.3\u00b0(0.14), 49.9\u00b0(0.13), 53.6\u00b0(0.22), 58.6\u00b0(0.15), 66.2\u00b0(0.11), 69.3\u00b0(0.2), 77.8\u00b0(0.06), 83.5\u00b0(0.06), 87.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150617", "output": "4.45 4.45 10.02\n90 90 90\nCe 0.250 0.250 0.765\nCe 0.750 0.750 0.235\nNi 0.750 0.250 0.000\nNi 0.250 0.750 0.000\nNi 0.250 0.250 0.373\nNi 0.750 0.750 0.627\nSn 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nSn 0.250 0.250 0.126\nSn 0.750 0.750 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.97), 31.1\u00b0(1.0), 50.2\u00b0(0.12), 54.3\u00b0(0.13), 59.7\u00b0(0.11), 62.9\u00b0(0.05), 74.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79304", "output": "3.28 2.18 5.91\n90 90 90\nN 0.857 0.508 0.250\nN 0.643 0.008 0.250\nN 0.143 0.492 0.750\nN 0.357 0.992 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSi2Tc2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.33), 34.0\u00b0(0.34), 34.6\u00b0(0.19), 35.6\u00b0(1.0), 44.4\u00b0(0.33), 49.3\u00b0(0.13), 50.8\u00b0(0.08), 57.0\u00b0(0.15), 57.4\u00b0(0.16), 62.6\u00b0(0.17), 64.5\u00b0(0.1), 68.4\u00b0(0.09), 75.3\u00b0(0.07), 75.9\u00b0(0.21), 89.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156038", "output": "5.94 5.94 5.94\n139 139 58\nYb 0.000 0.000 0.000\nSi 0.380 0.380 0.000\nSi 0.620 0.620 -0.000\nTc 0.750 0.250 0.500\nTc 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgInO2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.69), 26.8\u00b0(0.57), 33.2\u00b0(1.0), 38.3\u00b0(0.86), 38.8\u00b0(0.44), 43.2\u00b0(0.34), 47.8\u00b0(0.25), 55.3\u00b0(0.28), 55.7\u00b0(0.55), 59.1\u00b0(0.13), 62.5\u00b0(0.1), 66.1\u00b0(0.27), 66.7\u00b0(0.15), 69.6\u00b0(0.26), 73.3\u00b0(0.07), 76.1\u00b0(0.13), 82.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178921", "output": "3.32 3.32 4.64\n90 90 90\nMg 0.500 0.500 0.505\nIn 0.000 -0.000 0.004\nO 0.000 0.000 0.503\nO 0.500 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg2.\nThe XRD pattern shows main peaks at: 5.5\u00b0(0.26), 11.0\u00b0(0.17), 16.6\u00b0(0.23), 26.9\u00b0(0.45), 27.8\u00b0(0.1), 29.1\u00b0(0.2), 31.8\u00b0(1.0), 39.1\u00b0(0.11), 47.5\u00b0(0.23), 50.6\u00b0(0.07), 55.4\u00b0(0.06), 55.9\u00b0(0.09), 58.3\u00b0(0.17), 78.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94372", "output": "3.83 3.83 16.03\n90 90 120\nSr 0.667 0.333 0.180\nSr 0.667 0.333 0.820\nMg 0.667 0.333 0.500\nMg 0.000 0.000 0.358\nMg 0.000 0.000 0.000\nMg 0.000 0.000 0.642"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3FeS6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.98), 30.7\u00b0(0.15), 31.1\u00b0(0.66), 34.8\u00b0(0.98), 44.3\u00b0(1.0), 55.4\u00b0(0.33), 57.8\u00b0(0.2), 64.7\u00b0(0.13), 67.1\u00b0(0.15), 73.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146643", "output": "5.75 5.75 11.64\n90 90 120\nTa 0.000 0.000 0.500\nTa 0.000 0.000 0.000\nTa 0.333 0.667 0.504\nTa 0.667 0.333 0.496\nTa 0.667 0.333 0.004\nTa 0.333 0.667 0.996\nFe 0.333 0.667 0.250\nFe 0.667 0.333 0.750\nS 0.664 0.668 0.364\nS 0.996 0.332 0.636\nS 0.336 0.004 0.636\nS 0.668 0.664 0.636\nS 0.668 0.004 0.864\nS 0.664 0.996 0.136\nS 0.336 0.332 0.864\nS 0.004 0.668 0.136\nS 0.004 0.336 0.364\nS 0.332 0.336 0.136\nS 0.996 0.664 0.864\nS 0.332 0.996 0.364"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2Co5Ge3.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.1), 31.9\u00b0(0.29), 35.1\u00b0(0.94), 35.8\u00b0(0.06), 36.7\u00b0(1.0), 45.7\u00b0(0.63), 48.7\u00b0(0.07), 51.0\u00b0(0.29), 58.9\u00b0(0.43), 66.6\u00b0(0.19), 70.8\u00b0(0.22), 75.8\u00b0(0.05), 77.6\u00b0(0.1), 78.5\u00b0(0.19), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100408", "output": "3.97 3.97 10.04\n90 90 90\nEu 0.000 0.000 0.008\nEu 0.500 0.500 0.498\nCo 0.000 0.500 0.243\nCo 0.500 0.000 0.752\nCo 0.500 0.000 0.243\nCo 0.000 0.500 0.752\nCo 0.500 0.500 0.123\nGe 0.000 0.000 0.632\nGe 0.000 0.000 0.369\nGe 0.500 0.500 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5Tm3I12.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.98), 21.4\u00b0(0.07), 23.7\u00b0(0.13), 24.8\u00b0(0.39), 25.7\u00b0(0.56), 27.7\u00b0(1.0), 28.6\u00b0(0.36), 31.2\u00b0(0.14), 32.1\u00b0(0.8), 32.9\u00b0(0.11), 37.4\u00b0(0.07), 38.9\u00b0(0.34), 41.0\u00b0(0.26), 42.9\u00b0(0.22), 49.1\u00b0(0.19), 50.8\u00b0(0.14), 69.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146195", "output": "14.41 14.41 4.40\n90 90 120\nK 0.333 0.667 0.000\nK 0.667 0.333 0.000\nK 0.719 -0.000 0.000\nK -0.000 0.719 0.000\nK 0.281 0.281 0.000\nTm 0.324 -0.000 0.500\nTm -0.000 0.324 0.500\nTm 0.676 0.676 0.500\nI 0.204 0.757 0.500\nI 0.446 0.243 0.500\nI 0.554 0.796 0.500\nI 0.243 0.446 0.500\nI 0.530 0.530 0.000\nI -0.000 0.174 0.000\nI 0.470 0.000 0.000\nI 0.826 0.826 0.000\nI 0.796 0.554 0.500\nI 0.174 -0.000 0.000\nI 0.000 0.470 0.000\nI 0.757 0.204 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErOF.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.29), 29.0\u00b0(1.0), 33.5\u00b0(0.38), 47.8\u00b0(0.31), 48.4\u00b0(0.32), 56.6\u00b0(0.11), 57.1\u00b0(0.27), 60.1\u00b0(0.08), 70.3\u00b0(0.08), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172973", "output": "3.76 3.76 6.62\n73 73 60\nEr 0.741 0.741 0.776\nEr 0.259 0.259 0.224\nO 0.621 0.621 0.136\nO 0.379 0.379 0.864\nF 0.870 0.870 0.391\nF 0.130 0.130 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb4IrSe10.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.07), 13.9\u00b0(1.0), 32.3\u00b0(0.98), 32.9\u00b0(0.67), 36.8\u00b0(0.06), 40.8\u00b0(0.39), 41.4\u00b0(0.36), 42.6\u00b0(0.09), 51.3\u00b0(0.15), 52.4\u00b0(0.2), 53.0\u00b0(0.12), 57.9\u00b0(0.14), 63.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167096", "output": "17.73 9.45 7.28\n62 61 18\nNb 0.967 0.071 -0.001\nNb 0.265 0.863 0.008\nNb 0.335 0.137 0.992\nNb 0.633 0.929 0.001\nIr 0.800 0.000 0.000\nSe 0.989 0.712 0.267\nSe 0.169 0.349 0.752\nSe 0.230 0.630 0.262\nSe 0.370 0.370 0.738\nSe 0.431 0.651 0.248\nSe 0.611 0.288 0.733\nSe 0.599 0.689 0.267\nSe 0.755 0.377 0.761\nSe 0.845 0.623 0.239\nSe 0.001 0.311 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.21), 22.1\u00b0(0.26), 28.1\u00b0(0.9), 28.4\u00b0(0.74), 30.6\u00b0(0.73), 31.1\u00b0(0.81), 33.6\u00b0(1.0), 37.0\u00b0(0.17), 40.2\u00b0(0.3), 44.3\u00b0(0.15), 48.3\u00b0(0.54), 49.4\u00b0(0.2), 51.4\u00b0(0.35), 53.3\u00b0(0.25), 55.1\u00b0(0.14), 58.1\u00b0(0.22), 59.6\u00b0(0.27), 61.0\u00b0(0.21), 62.7\u00b0(0.25), 74.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30506", "output": "3.56 5.95 6.79\n101 90 90\nAg 0.750 0.194 0.095\nAg 0.250 0.806 0.905\nBi 0.250 0.264 0.619\nBi 0.750 0.736 0.381\nO 0.250 0.696 0.176\nO 0.750 0.304 0.824\nO 0.250 0.900 0.623\nO 0.750 0.100 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2Si3Rh.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.05), 23.7\u00b0(0.13), 24.8\u00b0(0.47), 25.1\u00b0(0.24), 34.6\u00b0(1.0), 43.4\u00b0(0.18), 44.0\u00b0(0.34), 48.6\u00b0(0.12), 50.7\u00b0(0.11), 55.3\u00b0(0.14), 56.8\u00b0(0.25), 57.5\u00b0(0.12), 67.1\u00b0(0.1), 67.6\u00b0(0.2), 72.9\u00b0(0.06), 73.9\u00b0(0.12), 74.7\u00b0(0.12), 75.2\u00b0(0.1), 80.1\u00b0(0.06), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178258", "output": "3.75 4.17 7.09\n89 90 90\nU -0.000 1.000 0.001\nU 0.000 0.500 0.499\nSi 0.500 0.500 0.831\nSi 0.500 0.500 0.161\nSi 0.500 1.000 0.673\nRh 0.500 1.000 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiAuBr.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.39), 27.8\u00b0(1.0), 29.7\u00b0(0.15), 31.1\u00b0(0.33), 39.7\u00b0(0.4), 41.1\u00b0(0.07), 42.2\u00b0(0.62), 51.3\u00b0(0.34), 57.4\u00b0(0.13), 59.1\u00b0(0.07), 64.9\u00b0(0.2), 66.7\u00b0(0.16), 73.7\u00b0(0.25), 80.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139738", "output": "3.21 3.21 8.62\n90 90 90\nBi 0.000 0.000 0.637\nAu 0.000 0.000 0.324\nBr 0.000 0.000 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPt3.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.07), 38.9\u00b0(1.0), 44.5\u00b0(0.18), 45.6\u00b0(0.32), 65.7\u00b0(0.23), 66.5\u00b0(0.11), 78.3\u00b0(0.14), 79.9\u00b0(0.27), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187788", "output": "3.97 3.97 4.95\n113 113 90\nNb 0.000 -0.000 0.000\nPt 0.750 0.250 0.500\nPt 0.500 0.500 0.000\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3IrC4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.72), 21.2\u00b0(0.56), 27.1\u00b0(0.22), 29.0\u00b0(0.19), 29.6\u00b0(0.06), 33.0\u00b0(0.09), 34.2\u00b0(0.22), 36.2\u00b0(1.0), 40.5\u00b0(0.18), 41.9\u00b0(0.21), 43.2\u00b0(0.09), 44.2\u00b0(0.14), 44.5\u00b0(0.34), 50.6\u00b0(0.14), 54.0\u00b0(0.19), 56.2\u00b0(0.08), 59.1\u00b0(0.06), 61.4\u00b0(0.09), 70.4\u00b0(0.2), 70.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154345", "output": "6.76 6.76 5.62\n83 83 130\nSc 0.762 0.762 0.763\nSc 0.238 0.238 0.237\nSc 0.189 0.811 -0.000\nSc 0.811 0.189 -0.000\nSc 0.309 0.691 0.500\nSc 0.691 0.309 0.500\nIr 0.271 0.271 0.729\nIr 0.729 0.729 0.271\nC 0.290 0.548 0.919\nC 0.452 0.710 0.081\nC 0.710 0.452 0.081\nC 0.548 0.290 0.919\nC 0.048 0.791 0.419\nC 0.209 0.952 0.581\nC 0.952 0.209 0.581\nC 0.791 0.048 0.419"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Cu3Ge.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.52), 22.1\u00b0(0.21), 23.2\u00b0(0.29), 39.5\u00b0(0.37), 42.3\u00b0(0.86), 42.9\u00b0(1.0), 45.2\u00b0(0.29), 47.4\u00b0(0.49), 50.0\u00b0(0.17), 54.2\u00b0(0.23), 55.7\u00b0(0.11), 66.5\u00b0(0.1), 68.5\u00b0(0.18), 73.2\u00b0(0.21), 74.4\u00b0(0.15), 75.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144177", "output": "5.04 5.04 8.03\n90 90 120\nMg 0.333 0.667 0.437\nMg 0.667 0.333 0.563\nMg 0.667 0.333 0.937\nMg 0.333 0.667 0.063\nCu 0.828 0.172 0.250\nCu 0.828 0.657 0.250\nCu 0.343 0.172 0.250\nCu 0.172 0.828 0.750\nCu 0.172 0.343 0.750\nCu 0.657 0.828 0.750\nGe 0.000 0.000 0.500\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgSe.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.53), 19.6\u00b0(0.14), 23.6\u00b0(1.0), 25.6\u00b0(0.25), 29.6\u00b0(0.25), 30.9\u00b0(0.18), 33.6\u00b0(0.37), 35.1\u00b0(0.11), 38.2\u00b0(0.48), 39.2\u00b0(0.09), 45.4\u00b0(0.29), 46.8\u00b0(0.09), 48.3\u00b0(0.14), 53.1\u00b0(0.06), 54.5\u00b0(0.19), 55.5\u00b0(0.06), 57.7\u00b0(0.14), 63.2\u00b0(0.22), 78.5\u00b0(0.06), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117601", "output": "3.77 3.77 9.05\n90 90 90\nBa 0.000 0.000 0.318\nMg 0.000 0.000 0.721\nSe 0.000 0.000 -0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTiSi.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.14), 24.9\u00b0(0.77), 31.2\u00b0(0.41), 32.4\u00b0(1.0), 33.5\u00b0(0.69), 35.6\u00b0(0.32), 39.5\u00b0(0.43), 44.8\u00b0(0.47), 48.1\u00b0(0.14), 51.9\u00b0(0.23), 53.5\u00b0(0.13), 56.3\u00b0(0.39), 58.5\u00b0(0.42), 65.2\u00b0(0.15), 65.9\u00b0(0.18), 72.2\u00b0(0.11), 75.3\u00b0(0.13), 76.5\u00b0(0.13), 79.0\u00b0(0.1), 83.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18237", "output": "4.05 4.05 7.57\n90 90 90\nTb 0.500 0.000 0.346\nTb 0.000 0.500 0.654\nTi 0.500 0.500 0.000\nTi 0.000 0.000 0.000\nSi 0.500 0.000 0.763\nSi 0.000 0.500 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3P.\nThe XRD pattern shows main peaks at: 32.9\u00b0(0.25), 37.8\u00b0(0.9), 38.7\u00b0(0.41), 39.3\u00b0(0.55), 40.9\u00b0(0.3), 41.5\u00b0(0.15), 42.1\u00b0(1.0), 45.6\u00b0(0.29), 47.0\u00b0(0.13), 60.2\u00b0(0.17), 67.2\u00b0(0.28), 69.0\u00b0(0.12), 70.3\u00b0(0.16), 72.4\u00b0(0.12), 79.0\u00b0(0.08), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21565", "output": "4.85 7.38 7.38\n83 70 70\nMo 0.468 0.000 0.598\nMo 0.934 0.598 -0.000\nMo 0.532 0.402 -0.000\nMo 0.066 0.000 0.402\nMo 0.354 0.646 0.646\nMo 0.000 0.646 0.354\nMo -0.000 0.354 0.646\nMo 0.646 0.354 0.354\nMo 0.676 0.000 0.185\nMo 0.139 0.185 0.000\nMo 0.324 0.815 -0.000\nMo 0.861 -0.000 0.815\nP 0.208 0.292 0.292\nP 0.500 0.292 0.708\nP 0.500 0.708 0.292\nP 0.792 0.708 0.708"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaIn2Br6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.45), 17.1\u00b0(0.08), 24.3\u00b0(0.35), 28.5\u00b0(0.24), 29.8\u00b0(0.7), 34.6\u00b0(1.0), 37.8\u00b0(0.1), 42.7\u00b0(0.17), 45.4\u00b0(0.09), 49.7\u00b0(0.7), 52.2\u00b0(0.1), 59.1\u00b0(0.28), 62.0\u00b0(0.23), 67.6\u00b0(0.08), 73.0\u00b0(0.1), 80.8\u00b0(0.05), 83.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155289", "output": "7.34 7.34 7.34\n120 119 90\nTa 0.000 0.000 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nBr 0.753 0.247 -0.000\nBr 0.247 0.247 -0.000\nBr 0.247 0.753 0.000\nBr 0.753 0.753 0.000\nBr 0.247 0.247 0.494\nBr 0.753 0.753 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBN2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.56), 33.7\u00b0(0.33), 39.9\u00b0(0.4), 42.1\u00b0(0.57), 48.4\u00b0(1.0), 53.2\u00b0(0.19), 55.0\u00b0(0.33), 66.1\u00b0(0.51), 70.9\u00b0(0.28), 74.8\u00b0(0.07), 75.5\u00b0(0.23), 80.9\u00b0(0.06), 84.6\u00b0(0.11), 86.1\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114885", "output": "2.66 2.66 4.29\n90 90 90\nAl 0.500 0.500 0.478\nB 0.000 0.000 -0.077\nN 0.000 0.000 0.578\nN 0.500 0.500 0.031"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn4N3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 24.7\u00b0(0.64), 25.9\u00b0(0.17), 28.1\u00b0(0.27), 34.5\u00b0(0.16), 37.1\u00b0(0.09), 39.3\u00b0(0.2), 41.0\u00b0(0.57), 42.4\u00b0(0.98), 42.7\u00b0(0.99), 44.5\u00b0(0.59), 45.7\u00b0(0.11), 46.9\u00b0(0.1), 56.2\u00b0(0.13), 56.7\u00b0(0.13), 58.0\u00b0(0.32), 65.4\u00b0(0.2), 69.7\u00b0(0.27), 76.1\u00b0(0.13), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145392", "output": "4.59 5.22 7.24\n85 90 90\nLi 0.821 0.485 0.749\nLi 0.179 0.515 0.251\nLi 0.679 0.985 0.749\nLi 0.321 0.015 0.251\nMn 0.314 0.677 0.594\nMn 0.314 0.353 0.936\nMn 0.686 0.323 0.406\nMn 0.686 0.647 0.064\nMn 0.186 0.853 0.936\nMn 0.814 0.147 0.064\nMn 0.814 0.823 0.406\nMn 0.186 0.177 0.594\nN 0.022 0.160 0.836\nN 0.522 0.340 0.164\nN 0.478 0.660 0.836\nN 0.500 0.000 0.500\nN 0.978 0.840 0.164\nN 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcPmRh.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.19), 24.9\u00b0(0.39), 35.4\u00b0(1.0), 41.8\u00b0(0.1), 43.8\u00b0(0.13), 51.0\u00b0(0.2), 57.5\u00b0(0.16), 63.6\u00b0(0.38), 75.0\u00b0(0.13), 80.4\u00b0(0.08), 85.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160477", "output": "5.06 5.06 5.06\n60 60 60\nAc 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3P.\nThe XRD pattern shows main peaks at: 35.8\u00b0(0.14), 41.1\u00b0(1.0), 42.2\u00b0(0.27), 42.6\u00b0(0.59), 44.6\u00b0(0.32), 45.9\u00b0(0.77), 49.5\u00b0(0.23), 51.3\u00b0(0.28), 51.6\u00b0(0.31), 54.5\u00b0(0.16), 73.0\u00b0(0.06), 73.5\u00b0(0.11), 76.4\u00b0(0.06), 76.9\u00b0(0.12), 79.1\u00b0(0.08), 79.8\u00b0(0.08), 86.6\u00b0(0.07), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154411", "output": "6.80 6.80 6.80\n96 96 141\nCr 0.134 0.160 0.824\nCr 0.336 0.310 0.176\nCr 0.840 0.664 0.974\nCr 0.690 0.866 0.026\nCr 0.969 0.642 0.613\nCr 0.029 0.356 0.387\nCr 0.358 0.971 0.327\nCr 0.644 0.031 0.673\nCr 0.551 0.608 0.613\nCr -0.005 0.938 0.387\nCr 0.392 0.005 0.943\nCr 0.062 0.449 0.057\nP 0.459 0.214 0.665\nP 0.550 0.795 0.335\nP 0.786 0.450 0.245\nP 0.205 0.541 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Se2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.43), 20.3\u00b0(0.34), 28.0\u00b0(0.23), 29.9\u00b0(0.1), 40.1\u00b0(0.72), 42.0\u00b0(1.0), 45.3\u00b0(0.16), 50.6\u00b0(0.19), 58.0\u00b0(0.22), 60.4\u00b0(0.09), 62.1\u00b0(0.06), 74.1\u00b0(0.32), 80.5\u00b0(0.1), 86.5\u00b0(0.07), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185480", "output": "3.18 3.18 8.75\n90 90 90\nV 0.500 0.500 0.341\nV 0.000 0.000 0.500\nV 0.500 0.500 0.659\nSe 0.000 0.000 0.799\nSe -0.000 -0.000 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeBr3.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.21), 23.7\u00b0(0.34), 26.5\u00b0(1.0), 28.3\u00b0(0.08), 28.9\u00b0(0.42), 29.5\u00b0(0.72), 32.5\u00b0(0.9), 34.0\u00b0(0.36), 37.8\u00b0(0.15), 38.3\u00b0(0.18), 40.9\u00b0(0.1), 41.8\u00b0(0.11), 43.4\u00b0(0.25), 48.5\u00b0(0.22), 50.9\u00b0(0.12), 52.5\u00b0(0.1), 53.2\u00b0(0.28), 57.7\u00b0(0.19), 61.7\u00b0(0.08), 71.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171191", "output": "6.09 7.51 7.87\n90 107 90\nRb 0.319 0.250 0.697\nRb 0.681 0.750 0.303\nGe 0.039 0.250 0.096\nGe 0.961 0.750 0.904\nBr 0.644 0.250 0.138\nBr 0.356 0.750 0.862\nBr 0.816 0.495 0.688\nBr 0.184 -0.005 0.312\nBr 0.816 0.005 0.688\nBr 0.184 0.505 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3H5Pd.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 15.3\u00b0(0.1), 17.1\u00b0(0.24), 19.6\u00b0(0.44), 23.1\u00b0(0.12), 24.3\u00b0(0.1), 27.3\u00b0(0.14), 28.9\u00b0(0.66), 30.9\u00b0(0.1), 31.4\u00b0(0.43), 34.7\u00b0(0.16), 38.1\u00b0(0.08), 41.7\u00b0(0.21), 47.1\u00b0(0.12), 53.7\u00b0(0.09), 55.3\u00b0(0.08), 58.6\u00b0(0.06), 61.3\u00b0(0.07), 65.6\u00b0(0.06), 72.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51684", "output": "7.32 7.32 5.79\n90 90 90\nK 0.500 0.500 0.000\nK 0.000 0.000 0.000\nK 0.184 0.684 0.500\nK 0.816 0.316 0.500\nK 0.684 0.816 0.500\nK 0.316 0.184 0.500\nH 0.115 0.385 0.201\nH 0.885 0.615 0.201\nH 0.615 0.115 0.201\nH 0.385 0.885 0.201\nH 0.885 0.615 0.799\nH 0.615 0.115 0.799\nH 0.385 0.885 0.799\nH 0.500 0.000 0.000\nH 0.000 0.000 0.500\nH 0.500 0.500 0.500\nPd 0.115 0.385 0.799\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCdNi4.\nThe XRD pattern shows main peaks at: 36.3\u00b0(0.41), 42.8\u00b0(1.0), 44.8\u00b0(0.26), 65.2\u00b0(0.14), 69.7\u00b0(0.27), 77.0\u00b0(0.22), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149117", "output": "4.95 4.95 4.95\n60 60 60\nY 0.250 0.250 0.250\nCd 0.000 0.000 0.000\nNi 0.626 0.122 0.626\nNi 0.122 0.626 0.626\nNi 0.626 0.626 0.626\nNi 0.626 0.626 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbBrCl.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.15), 22.3\u00b0(0.76), 22.8\u00b0(0.26), 24.4\u00b0(1.0), 29.7\u00b0(0.26), 31.6\u00b0(0.97), 35.0\u00b0(0.5), 36.9\u00b0(0.17), 39.1\u00b0(0.42), 39.7\u00b0(0.41), 41.0\u00b0(0.33), 42.2\u00b0(0.47), 45.6\u00b0(0.35), 46.5\u00b0(0.13), 54.8\u00b0(0.17), 56.4\u00b0(0.13), 57.0\u00b0(0.31), 62.4\u00b0(0.18), 63.7\u00b0(0.18), 65.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12473", "output": "4.60 7.81 9.25\n90 90 90\nPb 0.250 0.252 0.604\nPb 0.750 0.748 0.396\nPb 0.250 0.752 0.896\nPb 0.750 0.248 0.104\nBr 0.750 0.973 0.668\nBr 0.250 0.527 0.168\nBr 0.750 0.473 0.832\nBr 0.250 0.027 0.332\nCl 0.750 0.858 0.070\nCl 0.250 0.642 0.570\nCl 0.750 0.358 0.430\nCl 0.250 0.142 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyBRh3.\nThe XRD pattern shows main peaks at: 37.1\u00b0(1.0), 43.1\u00b0(0.52), 62.6\u00b0(0.33), 75.1\u00b0(0.38), 79.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15156", "output": "4.20 4.20 4.20\n90 90 90\nDy 0.000 0.000 0.000\nB 0.500 0.500 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.500 0.000\nRh 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2AsI.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.15), 24.9\u00b0(0.26), 28.6\u00b0(1.0), 31.1\u00b0(0.09), 40.3\u00b0(0.33), 41.4\u00b0(0.38), 47.5\u00b0(0.09), 48.4\u00b0(0.11), 51.1\u00b0(0.17), 59.1\u00b0(0.1), 67.7\u00b0(0.16), 75.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2044", "output": "7.82 7.82 7.82\n32 32 32\nCa 0.232 0.232 0.232\nCa 0.768 0.768 0.768\nAs 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCeMg2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.42), 23.0\u00b0(0.42), 32.8\u00b0(1.0), 38.6\u00b0(0.24), 40.4\u00b0(0.13), 47.0\u00b0(0.2), 53.0\u00b0(0.12), 58.5\u00b0(0.38), 68.7\u00b0(0.11), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79325", "output": "5.47 5.47 5.47\n60 59 60\nCa 0.250 0.250 0.250\nCe 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nMg 0.000 1.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAl4Co.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.44), 23.1\u00b0(0.51), 26.5\u00b0(0.13), 28.3\u00b0(0.51), 32.1\u00b0(0.52), 34.7\u00b0(0.51), 36.2\u00b0(1.0), 40.9\u00b0(0.19), 41.7\u00b0(0.14), 44.0\u00b0(0.25), 44.9\u00b0(0.29), 47.2\u00b0(0.16), 49.7\u00b0(0.26), 52.7\u00b0(0.16), 53.9\u00b0(0.16), 58.6\u00b0(0.16), 62.4\u00b0(0.12), 63.4\u00b0(0.13), 64.6\u00b0(0.15), 71.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21837", "output": "4.04 6.90 7.70\n90 90 90\nNd 0.000 0.383 0.750\nNd 0.000 0.617 0.250\nAl 0.000 0.000 0.500\nAl 0.000 0.000 0.000\nAl 0.500 0.043 0.750\nAl 0.500 0.957 0.250\nAl 0.500 0.302 0.071\nAl 0.500 0.698 0.929\nAl 0.500 0.302 0.429\nAl 0.500 0.698 0.571\nCo 0.000 0.817 0.750\nCo 0.000 0.183 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br3Kr.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.24), 26.2\u00b0(0.72), 26.8\u00b0(0.14), 27.5\u00b0(0.15), 29.6\u00b0(1.0), 32.3\u00b0(0.45), 35.4\u00b0(0.07), 36.0\u00b0(0.1), 37.8\u00b0(0.11), 38.8\u00b0(0.11), 43.7\u00b0(0.13), 45.1\u00b0(0.1), 46.4\u00b0(0.11), 48.4\u00b0(0.25), 50.2\u00b0(0.12), 51.6\u00b0(0.16), 53.8\u00b0(0.09), 54.6\u00b0(0.07), 61.5\u00b0(0.1), 70.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125214", "output": "3.99 3.99 10.02\n86 86 117\nBr 0.250 0.250 0.625\nBr 0.690 0.690 0.433\nBr 0.810 0.810 0.817\nKr 0.250 0.250 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCo5H4.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.38), 29.9\u00b0(0.48), 33.0\u00b0(0.21), 34.4\u00b0(0.3), 38.9\u00b0(0.65), 40.1\u00b0(0.63), 40.5\u00b0(0.13), 41.3\u00b0(1.0), 45.0\u00b0(0.47), 46.6\u00b0(0.11), 57.9\u00b0(0.12), 59.2\u00b0(0.25), 60.9\u00b0(0.32), 64.6\u00b0(0.26), 69.3\u00b0(0.12), 72.6\u00b0(0.12), 79.1\u00b0(0.11), 80.4\u00b0(0.13), 86.5\u00b0(0.13), 89.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99649", "output": "5.22 5.22 4.03\n90 90 117\nLa 0.500 0.500 0.500\nCo 0.865 0.135 0.500\nCo 0.135 0.865 0.500\nCo -0.000 0.500 0.000\nCo 0.500 -0.000 0.000\nCo 0.000 0.000 0.000\nH 0.647 0.353 0.000\nH 0.353 0.647 0.000\nH -0.000 0.500 0.500\nH 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Tc.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.08), 39.3\u00b0(1.0), 39.9\u00b0(0.47), 56.0\u00b0(0.09), 57.6\u00b0(0.15), 70.9\u00b0(0.17), 72.0\u00b0(0.34), 84.6\u00b0(0.11), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194196", "output": "3.20 3.20 5.42\n107 107 90\nTc 0.500 0.500 0.000\nTa 0.840 0.840 0.680\nTa 0.160 0.160 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmInRh.\nThe XRD pattern shows main peaks at: 33.5\u00b0(1.0), 36.3\u00b0(0.8), 36.6\u00b0(0.44), 41.7\u00b0(0.36), 43.8\u00b0(0.17), 47.6\u00b0(0.2), 50.7\u00b0(0.14), 56.5\u00b0(0.16), 61.5\u00b0(0.18), 65.1\u00b0(0.2), 67.5\u00b0(0.29), 72.0\u00b0(0.09), 77.7\u00b0(0.1), 79.4\u00b0(0.09), 81.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18014", "output": "7.50 7.50 3.82\n90 90 120\nTm -0.000 0.404 0.500\nTm 0.596 0.596 0.500\nTm 0.404 -0.000 0.500\nIn 0.261 0.261 0.000\nIn 0.000 0.739 0.000\nIn 0.739 0.000 0.000\nRh 0.333 0.667 0.000\nRh 0.000 0.000 0.500\nRh 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CoO4.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.65), 19.6\u00b0(0.47), 20.5\u00b0(0.39), 21.7\u00b0(0.15), 23.1\u00b0(0.38), 24.7\u00b0(0.29), 25.3\u00b0(0.19), 28.3\u00b0(0.19), 32.5\u00b0(0.3), 33.0\u00b0(0.13), 33.8\u00b0(0.92), 38.4\u00b0(1.0), 40.4\u00b0(0.78), 41.5\u00b0(0.2), 55.0\u00b0(0.12), 55.8\u00b0(0.33), 56.3\u00b0(0.18), 57.5\u00b0(0.32), 57.8\u00b0(0.3), 58.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97701", "output": "5.68 5.70 8.65\n71 80 68\nNa 0.964 0.790 0.351\nNa 0.976 0.604 0.761\nNa 0.991 0.363 0.176\nNa 0.481 0.892 0.144\nNa 0.974 0.242 0.567\nNa 0.469 0.078 0.734\nNa 0.454 0.319 0.319\nNa 0.471 0.440 0.928\nCo 0.442 0.684 0.502\nCo 0.003 0.998 0.993\nO 0.204 0.673 0.109\nO 0.866 0.996 0.820\nO 0.198 0.210 0.943\nO 0.579 0.686 0.675\nO 0.247 0.472 0.552\nO 0.241 0.009 0.386\nO 0.699 0.547 0.363\nO 0.746 0.135 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2MoRh.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 57.4\u00b0(0.16), 72.0\u00b0(0.34), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187783", "output": "4.54 4.54 4.54\n60 59 59\nMo 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nNb 1.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnHg.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.18), 22.6\u00b0(0.09), 27.9\u00b0(1.0), 36.0\u00b0(0.6), 37.8\u00b0(0.19), 40.8\u00b0(0.17), 46.1\u00b0(0.27), 53.2\u00b0(0.38), 59.8\u00b0(0.25), 64.6\u00b0(0.11), 76.2\u00b0(0.07), 77.4\u00b0(0.14), 83.0\u00b0(0.1), 88.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7726", "output": "5.00 5.00 9.52\n90 90 120\nBa 0.000 0.000 0.500\nBa 0.000 0.000 0.000\nSn 0.667 0.333 0.250\nSn 0.333 0.667 0.750\nHg 0.333 0.667 0.250\nHg 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZn.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.14), 39.3\u00b0(1.0), 45.2\u00b0(0.35), 46.8\u00b0(0.17), 65.8\u00b0(0.1), 67.1\u00b0(0.18), 79.5\u00b0(0.22), 84.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193371", "output": "2.84 2.84 7.77\n90 90 90\nZn 0.750 0.750 0.886\nZn 0.250 0.250 0.114\nTi 0.750 0.750 0.368\nTi 0.250 0.250 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3O.\nThe XRD pattern shows main peaks at: 38.1\u00b0(0.16), 42.1\u00b0(0.21), 43.8\u00b0(1.0), 58.1\u00b0(0.18), 68.9\u00b0(0.17), 78.1\u00b0(0.15), 84.1\u00b0(0.12), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53014", "output": "5.09 5.09 5.09\n124 124 55\nCr 0.750 0.067 0.567\nCr 0.433 0.750 0.933\nCr 0.067 0.433 0.250\nCr 0.250 0.933 0.433\nCr 0.567 0.250 0.067\nCr 0.933 0.567 0.750\nO 0.500 0.500 0.500\nO 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlS2.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.65), 19.7\u00b0(0.42), 20.9\u00b0(0.36), 30.4\u00b0(1.0), 33.1\u00b0(0.31), 36.2\u00b0(0.24), 37.2\u00b0(0.15), 39.0\u00b0(0.42), 39.9\u00b0(0.25), 42.5\u00b0(0.33), 45.6\u00b0(0.23), 50.3\u00b0(0.34), 51.0\u00b0(0.23), 53.2\u00b0(0.3), 55.6\u00b0(0.13), 63.4\u00b0(0.11), 64.7\u00b0(0.16), 77.0\u00b0(0.1), 79.3\u00b0(0.1), 82.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139546", "output": "4.99 2.94 5.10\n90 64 90\nAl 0.604 0.000 0.128\nS -0.281 0.000 -0.407\nS 0.077 0.000 0.678"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoMgZn2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.42), 37.5\u00b0(1.0), 44.3\u00b0(0.22), 54.1\u00b0(0.17), 59.5\u00b0(0.09), 67.7\u00b0(0.34), 72.5\u00b0(0.07), 80.1\u00b0(0.11), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41819", "output": "4.79 4.79 4.79\n60 60 60\nHo 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF6.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.68), 23.4\u00b0(1.0), 39.2\u00b0(0.16), 41.1\u00b0(0.1), 47.8\u00b0(0.39), 53.8\u00b0(0.32), 69.9\u00b0(0.18), 74.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47159", "output": "5.39 5.39 5.39\n60 90 60\nLi 0.000 0.000 0.000\nV 0.500 -0.000 0.500\nF 0.737 0.527 0.737\nF 0.737 0.000 0.737\nF 0.737 -0.000 0.263\nF 0.263 0.473 0.263\nF 0.263 0.000 0.737\nF 0.263 -0.000 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSb2.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.28), 30.0\u00b0(0.17), 30.5\u00b0(0.33), 31.8\u00b0(1.0), 35.7\u00b0(0.55), 36.9\u00b0(0.33), 42.8\u00b0(0.08), 44.3\u00b0(0.2), 52.7\u00b0(0.21), 53.1\u00b0(0.19), 55.4\u00b0(0.06), 56.2\u00b0(0.1), 58.8\u00b0(0.13), 61.7\u00b0(0.08), 62.4\u00b0(0.26), 68.6\u00b0(0.07), 69.1\u00b0(0.09), 71.7\u00b0(0.13), 80.2\u00b0(0.06), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14256", "output": "3.56 3.56 8.46\n90 90 123\nHo 0.000 0.000 0.000\nSb 0.000 0.500 0.297\nSb 0.500 0.000 0.703"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaInMo.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.34), 23.3\u00b0(0.08), 33.2\u00b0(1.0), 39.1\u00b0(0.19), 47.6\u00b0(0.18), 52.2\u00b0(0.08), 59.3\u00b0(0.35), 63.3\u00b0(0.06), 69.6\u00b0(0.12), 73.3\u00b0(0.06), 79.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66650", "output": "5.40 5.40 5.40\n60 60 60\nBa 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiB.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.13), 29.2\u00b0(0.26), 35.3\u00b0(0.88), 38.4\u00b0(1.0), 41.8\u00b0(0.72), 42.2\u00b0(0.81), 46.5\u00b0(0.35), 48.9\u00b0(0.39), 52.2\u00b0(0.33), 60.7\u00b0(0.19), 64.2\u00b0(0.12), 68.9\u00b0(0.39), 70.8\u00b0(0.11), 72.2\u00b0(0.09), 76.7\u00b0(0.25), 78.3\u00b0(0.06), 81.5\u00b0(0.14), 84.9\u00b0(0.06), 88.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14932", "output": "3.05 4.57 6.12\n90 90 90\nTi 0.250 0.379 0.677\nTi 0.750 0.621 0.323\nTi 0.750 0.879 0.823\nTi 0.250 0.121 0.177\nB 0.250 0.902 0.530\nB 0.750 0.098 0.470\nB 0.750 0.402 0.970\nB 0.250 0.598 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn4FeO8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.9), 20.2\u00b0(0.07), 21.9\u00b0(0.1), 34.5\u00b0(0.18), 36.6\u00b0(0.2), 37.1\u00b0(0.15), 37.6\u00b0(0.38), 41.1\u00b0(0.66), 44.7\u00b0(1.0), 47.0\u00b0(0.1), 58.8\u00b0(0.07), 62.0\u00b0(0.32), 62.6\u00b0(0.32), 64.6\u00b0(0.13), 65.4\u00b0(0.14), 79.0\u00b0(0.07), 80.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142643", "output": "5.95 5.95 5.77\n61 61 57\nLi 0.000 0.500 0.500\nLi 0.000 -0.000 0.500\nLi 0.500 0.000 0.500\nMn 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nMn 0.000 0.500 -0.000\nMn 0.500 0.000 0.000\nFe 0.500 0.500 -0.000\nO 0.728 0.728 0.793\nO 0.761 0.261 0.746\nO 0.261 0.761 0.746\nO 0.258 0.258 0.759\nO 0.742 0.742 0.241\nO 0.739 0.239 0.254\nO 0.239 0.739 0.254\nO 0.272 0.272 0.207"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2MnS2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.07), 23.2\u00b0(0.53), 23.9\u00b0(0.76), 27.1\u00b0(0.3), 28.1\u00b0(0.44), 29.9\u00b0(1.0), 31.2\u00b0(0.14), 31.6\u00b0(0.31), 33.2\u00b0(0.48), 35.7\u00b0(0.26), 37.5\u00b0(0.26), 38.2\u00b0(0.35), 39.4\u00b0(0.68), 41.1\u00b0(0.08), 45.4\u00b0(0.32), 50.8\u00b0(0.24), 52.9\u00b0(0.33), 58.0\u00b0(0.14), 59.5\u00b0(0.22), 63.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87094", "output": "6.36 7.02 8.11\n115 113 90\nRb 0.649 0.807 0.297\nRb 0.351 0.193 0.703\nRb 0.851 0.510 0.703\nRb 0.149 0.490 0.297\nMn 0.250 0.000 0.000\nMn 0.750 0.000 0.000\nS 0.400 0.715 0.800\nS 0.600 0.285 0.200\nS 0.100 0.914 0.200\nS 0.900 0.086 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSiRh.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.33), 24.6\u00b0(0.15), 28.8\u00b0(0.26), 30.4\u00b0(0.7), 37.4\u00b0(0.93), 38.3\u00b0(0.84), 39.1\u00b0(0.27), 40.3\u00b0(1.0), 44.4\u00b0(0.71), 46.0\u00b0(0.18), 47.3\u00b0(0.49), 47.8\u00b0(0.55), 48.5\u00b0(0.28), 52.9\u00b0(0.14), 64.2\u00b0(0.12), 69.5\u00b0(0.41), 70.4\u00b0(0.17), 72.9\u00b0(0.12), 75.2\u00b0(0.38), 86.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151850", "output": "3.81 5.97 7.24\n90 90 90\nMn 0.250 0.032 0.818\nMn 0.750 0.468 0.318\nMn 0.750 0.968 0.182\nMn 0.250 0.532 0.682\nSi 0.250 0.761 0.379\nSi 0.750 0.739 0.879\nSi 0.750 0.239 0.621\nSi 0.250 0.261 0.121\nRh 0.250 0.161 0.435\nRh 0.750 0.339 0.935\nRh 0.750 0.839 0.565\nRh 0.250 0.661 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTl3Se4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.56), 31.8\u00b0(1.0), 39.3\u00b0(0.28), 45.7\u00b0(0.12), 51.4\u00b0(0.51), 56.7\u00b0(0.3), 71.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3120", "output": "6.88 6.88 6.88\n109 109 109\nTa 0.000 0.000 0.000\nTl 0.000 0.500 0.500\nTl 0.500 0.000 0.500\nTl 0.500 0.500 0.000\nSe 0.000 0.000 0.649\nSe -0.000 0.649 0.000\nSe 0.649 -0.000 -0.000\nSe 0.351 0.351 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHo2Al.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.84), 35.2\u00b0(1.0), 43.5\u00b0(0.25), 50.7\u00b0(0.16), 57.1\u00b0(0.3), 63.2\u00b0(0.37), 74.5\u00b0(0.11), 79.8\u00b0(0.15), 85.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79415", "output": "5.10 5.10 5.10\n60 59 60\nLi 0.750 0.750 0.750\nHo 1.000 0.000 1.000\nHo 0.500 0.500 0.500\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMgTl.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.69), 27.0\u00b0(0.15), 30.2\u00b0(0.51), 33.2\u00b0(1.0), 36.0\u00b0(0.1), 38.4\u00b0(0.26), 41.0\u00b0(0.51), 45.4\u00b0(0.16), 47.7\u00b0(0.18), 49.7\u00b0(0.08), 53.7\u00b0(0.15), 57.4\u00b0(0.2), 62.8\u00b0(0.16), 64.6\u00b0(0.29), 66.1\u00b0(0.14), 74.6\u00b0(0.09), 77.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150125", "output": "7.63 7.63 4.69\n90 90 120\nSm 0.573 -0.000 0.000\nSm -0.000 0.573 0.000\nSm 0.427 0.427 0.000\nMg 0.243 0.000 0.500\nMg 0.000 0.243 0.500\nMg 0.757 0.757 0.500\nTl 1.000 1.000 0.000\nTl 0.333 0.667 0.500\nTl 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Si5Pt3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.07), 24.3\u00b0(0.18), 24.7\u00b0(0.34), 27.9\u00b0(0.17), 29.2\u00b0(0.17), 30.9\u00b0(0.14), 31.6\u00b0(0.32), 34.4\u00b0(1.0), 35.9\u00b0(0.23), 40.0\u00b0(0.07), 43.0\u00b0(0.49), 47.0\u00b0(0.07), 50.6\u00b0(0.12), 55.2\u00b0(0.2), 57.2\u00b0(0.17), 60.6\u00b0(0.1), 63.6\u00b0(0.08), 64.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170330", "output": "6.11 8.23 8.23\n74 68 68\nSm 0.629 0.103 0.639\nSm 0.371 0.897 0.361\nSm 0.129 0.639 0.103\nSm 0.871 0.361 0.897\nSi 0.478 0.272 0.272\nSi 0.522 0.728 0.728\nSi 0.022 0.728 0.728\nSi 0.978 0.272 0.272\nSi 0.887 0.763 0.463\nSi 0.113 0.237 0.537\nSi 0.387 0.463 0.763\nSi 0.613 0.537 0.237\nSi 0.750 0.000 0.000\nSi 0.250 0.000 0.000\nPt 0.863 0.026 0.248\nPt 0.137 0.974 0.752\nPt 0.363 0.248 0.026\nPt 0.637 0.752 0.974\nPt 0.750 0.500 0.500\nPt 0.250 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Hf.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.51), 21.8\u00b0(0.46), 26.7\u00b0(1.0), 31.0\u00b0(0.5), 34.7\u00b0(0.31), 38.2\u00b0(0.23), 44.4\u00b0(0.35), 47.2\u00b0(0.18), 49.9\u00b0(0.12), 52.5\u00b0(0.41), 55.1\u00b0(0.13), 57.5\u00b0(0.08), 59.9\u00b0(0.14), 66.8\u00b0(0.1), 71.1\u00b0(0.16), 73.3\u00b0(0.16), 75.4\u00b0(0.07), 81.7\u00b0(0.11), 85.8\u00b0(0.08), 87.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125848", "output": "5.78 5.78 5.78\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nHf 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMnSbO.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 30.5\u00b0(0.27), 32.0\u00b0(0.11), 36.2\u00b0(0.37), 43.6\u00b0(0.33), 44.7\u00b0(0.06), 49.0\u00b0(0.06), 50.1\u00b0(0.23), 53.1\u00b0(0.37), 57.9\u00b0(0.08), 58.8\u00b0(0.06), 63.4\u00b0(0.11), 67.7\u00b0(0.08), 71.1\u00b0(0.08), 75.2\u00b0(0.06), 84.8\u00b0(0.09), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17456", "output": "4.15 4.15 9.30\n90 90 90\nNd 0.500 0.000 0.878\nNd 0.000 0.500 0.122\nMn 0.000 0.000 0.500\nMn 0.500 0.500 0.500\nSb 0.500 0.000 0.324\nSb 0.000 0.500 0.676\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb.\nThe XRD pattern shows main peaks at: 29.0\u00b0(1.0), 41.5\u00b0(0.77), 51.5\u00b0(0.26), 60.2\u00b0(0.13), 68.2\u00b0(0.35), 75.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15903", "output": "4.35 4.35 4.35\n60 60 60\nIn 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiDyBr6.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.31), 16.3\u00b0(0.21), 23.1\u00b0(0.22), 28.4\u00b0(0.75), 32.9\u00b0(1.0), 47.3\u00b0(0.71), 56.1\u00b0(0.05), 58.8\u00b0(0.26), 69.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56854", "output": "7.69 7.69 7.69\n119 119 90\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nLi 0.500 0.500 -0.000\nDy 0.000 0.000 0.000\nBr 0.254 0.746 -0.000\nBr 0.254 0.254 0.508\nBr 0.746 0.746 -0.000\nBr 0.254 0.254 0.000\nBr 0.746 0.746 0.492\nBr 0.746 0.254 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2Ni.\nThe XRD pattern shows main peaks at: 37.1\u00b0(1.0), 40.9\u00b0(0.08), 42.3\u00b0(0.24), 46.0\u00b0(0.35), 47.3\u00b0(0.24), 64.5\u00b0(0.13), 66.5\u00b0(0.17), 71.9\u00b0(0.12), 75.5\u00b0(0.18), 86.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190371", "output": "4.88 5.04 5.04\n76 61 61\nNi 0.250 1.000 0.000\nNi 0.750 0.000 1.000\nNb 0.658 0.500 0.185\nNb 0.842 0.815 0.500\nNb 0.342 0.500 0.815\nNb 0.158 0.185 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBeOs.\nThe XRD pattern shows main peaks at: 14.3\u00b0(1.0), 28.8\u00b0(0.21), 36.8\u00b0(0.32), 39.7\u00b0(0.69), 43.9\u00b0(0.09), 47.4\u00b0(0.39), 58.6\u00b0(0.17), 66.3\u00b0(0.09), 68.2\u00b0(0.1), 72.3\u00b0(0.11), 73.9\u00b0(0.09), 80.1\u00b0(0.08), 83.0\u00b0(0.09), 85.5\u00b0(0.08), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68330", "output": "2.82 2.82 6.19\n90 90 120\nMg 0.667 0.333 0.669\nBe 0.000 0.000 0.029\nOs 0.333 0.667 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr3Mn4O12.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.09), 26.9\u00b0(0.56), 32.4\u00b0(1.0), 34.8\u00b0(0.52), 38.9\u00b0(0.09), 42.6\u00b0(0.51), 48.3\u00b0(0.36), 53.4\u00b0(0.1), 54.5\u00b0(0.12), 57.8\u00b0(0.18), 59.3\u00b0(0.23), 63.9\u00b0(0.1), 67.9\u00b0(0.2), 73.5\u00b0(0.08), 78.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169124", "output": "5.52 5.52 9.19\n90 90 59\nBa 0.333 0.333 0.750\nSr 0.667 0.667 0.250\nSr 0.000 -0.000 0.488\nSr 0.000 -0.000 0.012\nMn 0.333 0.333 0.114\nMn 0.667 0.667 0.887\nMn 0.667 0.667 0.613\nMn 0.333 0.333 0.386\nO 0.817 0.365 0.750\nO 0.365 0.817 0.750\nO 0.817 0.817 0.750\nO 0.181 0.638 0.250\nO 0.638 0.181 0.250\nO 0.181 0.181 0.250\nO 0.502 0.996 0.495\nO 0.996 0.502 0.495\nO 0.502 0.502 0.495\nO 0.502 0.996 0.005\nO 0.996 0.502 0.005\nO 0.502 0.502 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Co2Si3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.12), 24.3\u00b0(0.1), 26.0\u00b0(0.21), 26.8\u00b0(0.19), 30.6\u00b0(0.09), 34.5\u00b0(0.88), 35.3\u00b0(1.0), 36.4\u00b0(0.17), 37.2\u00b0(0.27), 39.4\u00b0(0.65), 39.9\u00b0(0.29), 43.3\u00b0(0.21), 44.3\u00b0(0.47), 57.7\u00b0(0.09), 59.2\u00b0(0.13), 59.8\u00b0(0.1), 61.1\u00b0(0.15), 66.9\u00b0(0.21), 75.7\u00b0(0.11), 77.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168759", "output": "4.09 5.59 13.64\n90 90 111\nY 0.361 0.722 0.250\nY 0.639 0.278 0.750\nY 0.080 0.160 0.111\nY 0.920 0.840 0.889\nY 0.920 0.840 0.611\nY 0.080 0.160 0.389\nCo 0.214 0.428 0.583\nCo 0.786 0.572 0.417\nCo 0.786 0.572 0.083\nCo 0.214 0.428 0.917\nSi 0.667 0.333 0.250\nSi 0.333 0.667 0.750\nSi 0.377 0.754 0.040\nSi 0.623 0.246 0.960\nSi 0.623 0.246 0.540\nSi 0.377 0.754 0.460"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAgO2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.24), 27.3\u00b0(0.4), 32.8\u00b0(1.0), 40.8\u00b0(0.08), 41.5\u00b0(0.08), 42.6\u00b0(0.36), 44.9\u00b0(0.05), 51.3\u00b0(0.27), 51.9\u00b0(0.21), 61.0\u00b0(0.09), 61.8\u00b0(0.12), 65.1\u00b0(0.08), 68.8\u00b0(0.11), 71.8\u00b0(0.21), 73.2\u00b0(0.07), 84.9\u00b0(0.1), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179884", "output": "3.00 3.00 6.53\n90 90 90\nTa 0.500 0.500 0.547\nAg 0.000 -0.000 0.111\nO 0.000 0.000 0.536\nO 0.500 0.500 0.817"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBr3.\nThe XRD pattern shows main peaks at: 25.7\u00b0(1.0), 29.7\u00b0(0.37), 35.3\u00b0(0.37), 37.7\u00b0(0.17), 39.2\u00b0(0.13), 42.6\u00b0(0.12), 48.7\u00b0(0.15), 49.9\u00b0(0.13), 50.4\u00b0(0.13), 52.8\u00b0(0.13), 55.4\u00b0(0.11), 56.4\u00b0(0.09), 57.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125216", "output": "3.97 3.97 6.91\n88 88 98\nLi 0.125 0.125 0.250\nBr 0.285 0.285 0.615\nBr 0.625 0.625 0.250\nBr 0.965 0.965 0.885"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGa2Fe.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.09), 27.8\u00b0(0.37), 35.9\u00b0(0.05), 43.2\u00b0(1.0), 47.2\u00b0(0.21), 51.7\u00b0(0.29), 59.7\u00b0(0.08), 69.9\u00b0(0.05), 72.6\u00b0(0.22), 76.2\u00b0(0.09), 84.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68212", "output": "4.59 4.59 4.59\n134 134 65\nBe 0.500 0.500 0.000\nGa 0.000 0.000 0.000\nGa 0.250 0.750 0.500\nFe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSO2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.5), 27.4\u00b0(0.4), 33.2\u00b0(1.0), 37.2\u00b0(0.43), 39.2\u00b0(0.76), 43.6\u00b0(0.24), 46.9\u00b0(0.18), 55.2\u00b0(0.47), 56.6\u00b0(0.24), 60.0\u00b0(0.09), 64.0\u00b0(0.07), 64.6\u00b0(0.15), 67.2\u00b0(0.26), 69.7\u00b0(0.24), 76.5\u00b0(0.08), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134469", "output": "3.25 3.25 4.83\n90 90 90\nCd 0.000 0.000 0.250\nS 0.500 0.500 0.750\nO 0.000 0.000 0.750\nO 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCO3.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 36.0\u00b0(0.13), 38.5\u00b0(0.06), 42.8\u00b0(0.47), 46.5\u00b0(0.14), 53.8\u00b0(0.26), 69.7\u00b0(0.14), 76.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9711", "output": "5.67 5.67 5.67\n48 48 48\nMg 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nC 0.750 0.750 0.750\nC 0.250 0.250 0.250\nO 0.750 0.473 0.027\nO 0.027 0.750 0.473\nO 0.527 0.973 0.250\nO 0.250 0.527 0.973\nO 0.973 0.250 0.527\nO 0.473 0.027 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCu5.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.49), 29.9\u00b0(0.07), 35.2\u00b0(0.16), 40.8\u00b0(0.26), 41.8\u00b0(1.0), 44.6\u00b0(0.3), 46.8\u00b0(0.63), 49.3\u00b0(0.09), 55.0\u00b0(0.06), 58.0\u00b0(0.07), 62.0\u00b0(0.14), 67.6\u00b0(0.2), 74.4\u00b0(0.17), 80.2\u00b0(0.12), 83.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20486", "output": "5.10 5.10 4.07\n90 90 120\nCa 0.000 0.000 0.000\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 0.500\nCu -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMg3.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.83), 16.8\u00b0(0.62), 22.1\u00b0(0.67), 28.8\u00b0(0.38), 32.2\u00b0(0.45), 33.5\u00b0(0.91), 34.0\u00b0(0.41), 36.6\u00b0(1.0), 37.1\u00b0(0.15), 41.2\u00b0(0.13), 44.7\u00b0(0.17), 45.1\u00b0(0.22), 47.6\u00b0(0.3), 53.3\u00b0(0.2), 54.4\u00b0(0.15), 56.3\u00b0(0.12), 60.6\u00b0(0.13), 62.5\u00b0(0.27), 64.7\u00b0(0.23), 70.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79186", "output": "6.93 3.11 5.27\n90 90 116\nCe 0.154 0.654 0.250\nMg 0.653 0.653 0.250\nMg 0.360 0.360 0.750\nMg 0.833 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CoReO6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.36), 22.6\u00b0(0.08), 31.9\u00b0(1.0), 32.2\u00b0(0.53), 37.9\u00b0(0.1), 45.2\u00b0(0.16), 46.2\u00b0(0.31), 56.6\u00b0(0.2), 57.2\u00b0(0.41), 66.6\u00b0(0.2), 67.4\u00b0(0.09), 75.0\u00b0(0.08), 76.7\u00b0(0.1), 84.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34173", "output": "5.56 5.56 5.62\n119 119 90\nSr 0.250 0.750 0.500\nSr 0.750 0.250 0.500\nCo 0.000 0.000 0.000\nRe 0.500 0.500 0.000\nO 0.702 0.783 -0.000\nO 0.217 0.702 0.000\nO 0.783 0.298 -0.000\nO 0.298 0.217 0.000\nO 0.258 0.258 0.517\nO 0.742 0.742 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCrSb3.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.13), 24.7\u00b0(0.14), 27.3\u00b0(0.1), 29.1\u00b0(0.14), 29.4\u00b0(0.13), 30.2\u00b0(0.1), 32.0\u00b0(0.54), 32.5\u00b0(0.38), 33.2\u00b0(0.08), 34.4\u00b0(1.0), 35.6\u00b0(0.2), 36.1\u00b0(0.21), 39.0\u00b0(0.08), 41.7\u00b0(0.5), 48.7\u00b0(0.1), 55.1\u00b0(0.11), 55.5\u00b0(0.22), 61.1\u00b0(0.11), 69.8\u00b0(0.17), 70.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97686", "output": "6.07 6.19 13.06\n90 90 90\nYb 0.750 0.996 0.691\nYb 0.750 0.496 0.309\nYb 0.250 0.504 0.691\nYb 0.250 0.004 0.309\nCr 0.500 0.750 0.096\nCr 0.000 0.750 0.096\nCr 0.500 0.250 0.904\nCr 0.000 0.250 0.904\nSb 0.500 0.250 0.503\nSb 0.000 0.250 0.503\nSb 0.500 0.750 0.497\nSb 0.750 0.893 0.935\nSb 0.750 0.393 0.065\nSb 0.250 0.607 0.935\nSb 0.750 0.500 0.782\nSb 0.250 0.500 0.218\nSb 0.750 -0.000 0.218\nSb 0.250 0.000 0.782\nSb 0.000 0.750 0.497\nSb 0.250 0.107 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YV2S4.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.61), 24.2\u00b0(0.26), 27.1\u00b0(0.42), 28.3\u00b0(1.0), 32.5\u00b0(0.1), 34.5\u00b0(0.22), 42.8\u00b0(0.35), 45.3\u00b0(0.46), 48.1\u00b0(0.77), 49.6\u00b0(0.36), 72.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59873", "output": "7.35 7.35 7.58\n118 118 90\nY 0.375 0.625 0.750\nY 0.625 0.375 0.250\nV 0.000 0.500 0.000\nV 0.000 -0.000 0.500\nV 0.500 -0.000 0.500\nV 0.000 0.000 0.000\nS 0.773 0.796 0.546\nS 0.749 0.227 0.954\nS 0.204 0.227 0.954\nS 0.227 0.204 0.454\nS 0.227 0.749 0.454\nS 0.251 0.773 0.046\nS 0.773 0.251 0.546\nS 0.796 0.773 0.046"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2H6Pd.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.36), 23.4\u00b0(0.06), 33.3\u00b0(1.0), 39.3\u00b0(0.18), 47.8\u00b0(0.18), 52.4\u00b0(0.08), 59.5\u00b0(0.36), 63.5\u00b0(0.05), 70.0\u00b0(0.11), 73.7\u00b0(0.05), 79.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157630", "output": "5.38 5.38 5.38\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nH 0.764 0.236 0.236\nH 0.236 0.764 0.236\nH 0.764 0.764 0.236\nH 0.236 0.236 0.764\nH 0.764 0.236 0.764\nH 0.236 0.764 0.764\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCdOs2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.48), 31.0\u00b0(0.06), 33.7\u00b0(0.4), 39.5\u00b0(0.12), 40.9\u00b0(1.0), 44.5\u00b0(0.4), 46.5\u00b0(0.09), 51.0\u00b0(0.06), 53.5\u00b0(0.09), 60.9\u00b0(0.13), 64.7\u00b0(0.14), 72.0\u00b0(0.14), 75.0\u00b0(0.09), 77.1\u00b0(0.1), 78.5\u00b0(0.07), 79.4\u00b0(0.28), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70992", "output": "2.88 2.88 6.85\n90 90 90\nBe 0.000 0.000 0.461\nCd 0.500 0.500 0.726\nOs 0.000 0.000 0.032\nOs 0.500 0.500 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySe2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.56), 25.0\u00b0(0.27), 27.4\u00b0(1.0), 33.5\u00b0(0.4), 34.0\u00b0(0.09), 37.4\u00b0(0.41), 42.7\u00b0(0.34), 43.6\u00b0(0.37), 47.2\u00b0(0.16), 48.1\u00b0(0.05), 51.1\u00b0(0.08), 51.9\u00b0(0.12), 56.2\u00b0(0.18), 58.5\u00b0(0.09), 66.3\u00b0(0.11), 70.2\u00b0(0.17), 76.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123658", "output": "4.26 4.14 5.95\n90 105 119\nDy -0.000 0.333 0.167\nSe 0.773 0.720 0.429\nSe 0.227 -0.053 0.905"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaBr3O.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.2), 11.4\u00b0(0.7), 11.9\u00b0(0.92), 20.9\u00b0(0.37), 24.0\u00b0(0.48), 26.4\u00b0(0.55), 27.6\u00b0(0.23), 29.1\u00b0(1.0), 29.9\u00b0(0.13), 31.4\u00b0(0.29), 32.4\u00b0(0.59), 36.7\u00b0(0.13), 37.6\u00b0(0.24), 43.0\u00b0(0.21), 45.1\u00b0(0.67), 45.8\u00b0(0.21), 48.5\u00b0(0.23), 56.0\u00b0(0.17), 56.6\u00b0(0.24), 59.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151457", "output": "8.72 8.72 9.75\n62 62 26\nPa 0.788 0.788 0.314\nPa 0.212 0.212 0.686\nBr 0.961 0.961 0.248\nBr 0.039 0.039 0.752\nBr 0.620 0.620 0.356\nBr 0.380 0.380 0.644\nBr 0.333 0.333 0.064\nBr 0.667 0.667 0.936\nO 0.271 0.271 0.414\nO 0.729 0.729 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Fe2Si2C.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.06), 21.7\u00b0(0.1), 25.2\u00b0(0.51), 26.4\u00b0(0.24), 34.4\u00b0(1.0), 35.5\u00b0(0.44), 36.8\u00b0(0.97), 40.3\u00b0(0.25), 41.7\u00b0(0.19), 46.3\u00b0(0.27), 52.2\u00b0(0.13), 54.1\u00b0(0.07), 58.1\u00b0(0.11), 59.0\u00b0(0.08), 59.7\u00b0(0.21), 60.8\u00b0(0.1), 64.0\u00b0(0.1), 66.2\u00b0(0.21), 79.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7722", "output": "3.92 5.64 5.66\n73 69 69\nDy 0.059 0.675 0.206\nDy 0.941 0.325 0.794\nFe 0.300 0.806 0.595\nFe 0.700 0.194 0.405\nSi 0.663 0.891 0.783\nSi 0.337 0.109 0.217\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce5Ge3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.18), 24.6\u00b0(0.12), 28.8\u00b0(0.13), 30.7\u00b0(0.34), 31.1\u00b0(0.24), 34.0\u00b0(0.87), 34.9\u00b0(0.71), 35.3\u00b0(1.0), 50.5\u00b0(0.29), 53.9\u00b0(0.19), 54.4\u00b0(0.21), 56.2\u00b0(0.2), 59.6\u00b0(0.09), 71.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164090", "output": "8.90 8.90 6.20\n90 90 120\nCe 0.333 0.667 -0.000\nCe 0.667 0.333 0.500\nCe 0.667 0.333 -0.000\nCe 0.333 0.667 0.500\nCe 0.261 0.000 0.250\nCe 0.261 0.261 0.750\nCe -0.000 0.739 0.750\nCe 0.000 0.261 0.250\nCe 0.739 0.739 0.250\nCe 0.739 -0.000 0.750\nGe 0.619 0.000 0.250\nGe 0.619 0.619 0.750\nGe -0.000 0.381 0.750\nGe 0.000 0.619 0.250\nGe 0.381 0.381 0.250\nGe 0.381 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSnRu.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.08), 26.7\u00b0(0.11), 32.0\u00b0(1.0), 32.5\u00b0(0.81), 33.6\u00b0(0.21), 36.8\u00b0(0.64), 37.2\u00b0(0.43), 38.4\u00b0(0.21), 41.0\u00b0(0.45), 41.7\u00b0(0.15), 49.1\u00b0(0.09), 50.7\u00b0(0.14), 53.3\u00b0(0.3), 54.2\u00b0(0.1), 62.9\u00b0(0.09), 63.3\u00b0(0.15), 65.1\u00b0(0.23), 69.0\u00b0(0.16), 76.2\u00b0(0.08), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23441", "output": "4.89 7.40 7.67\n90 90 90\nPr 0.250 0.810 0.468\nPr 0.750 0.190 0.532\nPr 0.750 0.310 0.032\nPr 0.250 0.690 0.968\nSn 0.750 0.611 0.696\nSn 0.750 0.889 0.196\nSn 0.250 0.111 0.804\nSn 0.250 0.389 0.304\nRu 0.750 0.558 0.348\nRu 0.750 0.942 0.848\nRu 0.250 0.058 0.152\nRu 0.250 0.442 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaAlAs2.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.27), 14.5\u00b0(0.15), 22.5\u00b0(0.37), 23.8\u00b0(0.13), 26.6\u00b0(0.31), 27.5\u00b0(0.41), 30.6\u00b0(1.0), 35.1\u00b0(0.16), 36.0\u00b0(0.32), 36.7\u00b0(0.38), 38.6\u00b0(0.63), 49.5\u00b0(0.16), 50.6\u00b0(0.25), 52.8\u00b0(0.24), 54.7\u00b0(0.05), 56.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10481", "output": "6.49 6.71 8.81\n112 111 90\nK 0.324 0.559 0.649\nK 0.176 0.910 0.351\nK 0.676 0.441 0.351\nK 0.824 0.090 0.649\nNa 0.250 0.500 -0.000\nNa 0.750 0.500 0.000\nAl 0.250 0.000 0.000\nAl 0.750 0.000 0.000\nAs 0.904 0.701 0.808\nAs 0.096 0.299 0.192\nAs 0.596 0.893 0.192\nAs 0.404 0.107 0.808"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MoRu.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.15), 41.0\u00b0(1.0), 50.8\u00b0(0.06), 59.2\u00b0(0.13), 74.6\u00b0(0.26), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192421", "output": "3.10 4.41 4.41\n90 90 90\nRu 0.500 0.000 0.000\nMo 0.500 0.500 0.500\nTi 0.000 0.000 0.500\nTi 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAg2Sn.\nThe XRD pattern shows main peaks at: 35.9\u00b0(1.0), 51.6\u00b0(0.19), 64.4\u00b0(0.37), 76.0\u00b0(0.12), 87.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42009", "output": "5.01 5.01 5.01\n60 60 60\nSm 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLuHg2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.2), 25.6\u00b0(0.18), 36.5\u00b0(1.0), 43.1\u00b0(0.11), 45.1\u00b0(0.05), 52.6\u00b0(0.18), 59.4\u00b0(0.07), 65.7\u00b0(0.37), 77.6\u00b0(0.11), 88.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38590", "output": "4.92 4.92 4.92\n60 60 60\nLi 0.250 0.250 0.250\nLu 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2UF6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 24.0\u00b0(0.06), 27.2\u00b0(0.45), 28.8\u00b0(0.58), 31.5\u00b0(0.13), 36.6\u00b0(0.15), 40.0\u00b0(0.41), 42.1\u00b0(0.11), 48.1\u00b0(0.18), 49.1\u00b0(0.51), 51.9\u00b0(0.09), 54.5\u00b0(0.07), 57.1\u00b0(0.11), 64.3\u00b0(0.15), 71.2\u00b0(0.14), 77.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150237", "output": "6.55 6.55 3.71\n90 90 120\nK 0.667 0.333 0.500\nK 0.333 0.667 0.500\nU -0.000 0.000 0.000\nF 0.000 0.348 0.000\nF 0.652 0.652 0.000\nF 0.348 0.000 0.000\nF 0.000 0.771 0.500\nF 0.229 0.229 0.500\nF 0.771 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeF4.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.34), 19.5\u00b0(0.14), 23.2\u00b0(0.77), 23.8\u00b0(0.72), 24.4\u00b0(1.0), 25.3\u00b0(0.34), 33.3\u00b0(0.15), 35.0\u00b0(0.19), 39.6\u00b0(0.11), 40.2\u00b0(0.11), 40.8\u00b0(0.15), 41.9\u00b0(0.13), 44.2\u00b0(0.14), 45.3\u00b0(0.27), 47.3\u00b0(0.15), 51.9\u00b0(0.14), 53.3\u00b0(0.11), 57.8\u00b0(0.14), 64.7\u00b0(0.11), 72.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163421", "output": "5.05 5.57 10.54\n90 90 90\nSe 0.332 0.902 0.121\nSe 0.832 0.598 0.879\nSe 0.668 0.402 0.379\nSe 0.168 0.098 0.621\nF 0.171 0.632 0.039\nF 0.671 0.868 0.961\nF 0.829 0.132 0.461\nF 0.329 0.368 0.539\nF 0.307 0.917 0.504\nF 0.807 0.583 0.496\nF 0.693 0.417 0.996\nF 0.193 0.083 0.004\nF 0.448 0.082 0.719\nF 0.948 0.418 0.281\nF 0.552 0.582 0.781\nF 0.052 0.918 0.219\nF 0.041 0.817 0.699\nF 0.541 0.683 0.301\nF 0.959 0.317 0.801\nF 0.459 0.183 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InIO.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.14), 17.1\u00b0(0.11), 26.8\u00b0(0.09), 27.3\u00b0(0.2), 29.1\u00b0(0.11), 30.3\u00b0(1.0), 33.5\u00b0(0.24), 34.6\u00b0(0.17), 39.5\u00b0(0.29), 43.6\u00b0(0.05), 47.1\u00b0(0.4), 57.0\u00b0(0.17), 59.7\u00b0(0.21), 63.1\u00b0(0.08), 77.0\u00b0(0.14), 82.3\u00b0(0.07), 87.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120266", "output": "10.62 10.62 10.62\n20 20 20\nIn 0.290 0.290 0.290\nIn 0.710 0.710 0.710\nI 0.111 0.111 0.111\nI 0.889 0.889 0.889\nO 0.361 0.361 0.361\nO 0.639 0.639 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuPd.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.1), 38.8\u00b0(0.06), 40.7\u00b0(1.0), 42.5\u00b0(0.3), 47.9\u00b0(0.66), 68.9\u00b0(0.21), 71.3\u00b0(0.19), 83.2\u00b0(0.12), 84.4\u00b0(0.23), 86.7\u00b0(0.11), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104965", "output": "4.54 4.54 4.54\n34 34 34\nCu 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNbO3.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.38), 17.0\u00b0(0.2), 25.1\u00b0(0.21), 27.2\u00b0(0.47), 27.7\u00b0(1.0), 29.5\u00b0(0.21), 30.2\u00b0(0.82), 32.5\u00b0(0.27), 39.7\u00b0(0.12), 41.9\u00b0(0.11), 42.8\u00b0(0.16), 44.6\u00b0(0.12), 45.2\u00b0(0.08), 46.5\u00b0(0.35), 50.7\u00b0(0.1), 51.6\u00b0(0.11), 55.0\u00b0(0.07), 55.4\u00b0(0.1), 59.4\u00b0(0.09), 60.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50357", "output": "6.51 6.51 8.16\n85 94 97\nRb 0.337 0.663 0.767\nRb 0.231 0.231 0.500\nRb 0.769 0.769 0.500\nRb 0.663 0.337 0.233\nNb 0.262 0.738 0.203\nNb 0.189 0.189 0.000\nNb 0.811 0.811 0.000\nNb 0.738 0.262 0.797\nO 0.291 0.046 0.216\nO 0.954 0.709 0.216\nO 0.772 0.549 0.894\nO 0.451 0.228 0.894\nO 0.228 0.451 0.106\nO 0.334 0.666 0.419\nO 0.709 0.954 0.784\nO 0.046 0.291 0.784\nO 0.666 0.334 0.581\nO 0.122 0.878 0.947\nO 0.549 0.772 0.106\nO 0.878 0.122 0.053"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3Si.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.2), 27.0\u00b0(0.08), 31.3\u00b0(0.25), 34.1\u00b0(0.24), 35.7\u00b0(1.0), 46.9\u00b0(0.16), 55.7\u00b0(0.19), 62.0\u00b0(0.19), 66.9\u00b0(0.21), 67.9\u00b0(0.13), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100987", "output": "6.60 6.60 5.27\n90 90 120\nIn 0.172 0.343 0.250\nIn 0.657 0.828 0.250\nIn 0.172 0.828 0.250\nIn 0.828 0.657 0.750\nIn 0.343 0.172 0.750\nIn 0.828 0.172 0.750\nSi 0.333 0.667 0.750\nSi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmSbAu2.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 50.9\u00b0(0.19), 63.5\u00b0(0.39), 74.8\u00b0(0.13), 85.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40864", "output": "5.08 5.08 5.08\n60 60 60\nPm 0.250 0.250 0.250\nSb 0.750 0.750 0.750\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNiO3.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 42.6\u00b0(0.1), 49.6\u00b0(0.34), 61.8\u00b0(0.36), 72.7\u00b0(0.19), 83.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184340", "output": "3.68 3.68 3.68\n90 90 90\nNb 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VN2.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.56), 29.0\u00b0(0.55), 35.5\u00b0(0.58), 36.2\u00b0(0.45), 39.1\u00b0(1.0), 46.4\u00b0(0.1), 53.6\u00b0(0.26), 54.1\u00b0(0.24), 59.3\u00b0(0.19), 60.0\u00b0(0.38), 60.4\u00b0(0.23), 64.2\u00b0(0.24), 65.6\u00b0(0.13), 73.2\u00b0(0.08), 74.9\u00b0(0.07), 75.5\u00b0(0.07), 76.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185459", "output": "3.48 3.52 2.85\n66 114 87\nV 0.076 0.881 0.198\nN 0.526 0.681 0.023\nN 0.881 0.327 0.378"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Mg.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.11), 20.8\u00b0(0.14), 25.9\u00b0(0.3), 29.1\u00b0(0.22), 29.8\u00b0(1.0), 39.4\u00b0(0.19), 45.6\u00b0(0.18), 52.1\u00b0(0.2), 55.1\u00b0(0.21), 55.4\u00b0(0.15), 71.7\u00b0(0.07), 74.5\u00b0(0.11), 78.9\u00b0(0.08), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94361", "output": "6.89 6.89 6.13\n90 90 120\nSr 0.644 0.000 0.500\nSr 0.356 0.356 0.500\nSr 0.000 0.644 0.500\nSr 0.000 0.000 0.000\nMg 0.667 0.333 0.000\nMg 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSn.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.79), 17.1\u00b0(0.48), 23.3\u00b0(0.28), 29.0\u00b0(1.0), 33.5\u00b0(0.81), 34.7\u00b0(0.16), 39.3\u00b0(0.21), 39.9\u00b0(0.1), 42.1\u00b0(0.17), 43.2\u00b0(0.09), 47.4\u00b0(0.26), 49.5\u00b0(0.17), 53.1\u00b0(0.08), 55.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118583", "output": "4.58 6.64 6.64\n102 69 69\nK 0.078 0.940 0.894\nK 0.080 0.564 0.268\nSn 0.860 0.471 0.800\nSn 0.612 0.221 0.549"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pd3Se2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.58), 20.8\u00b0(0.29), 29.0\u00b0(0.26), 29.4\u00b0(0.89), 29.6\u00b0(1.0), 32.4\u00b0(0.26), 33.1\u00b0(0.45), 35.9\u00b0(0.96), 36.7\u00b0(0.98), 39.4\u00b0(0.26), 39.8\u00b0(0.26), 41.7\u00b0(0.53), 42.4\u00b0(0.94), 49.2\u00b0(0.28), 52.6\u00b0(0.28), 53.0\u00b0(0.16), 60.9\u00b0(0.25), 61.5\u00b0(0.31), 62.1\u00b0(0.23), 73.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153093", "output": "7.35 7.35 8.52\n55 55 71\nBi 0.250 0.250 0.238\nBi 0.750 0.750 0.762\nBi 0.209 0.209 0.806\nBi 0.791 0.791 0.194\nPd 0.029 0.029 0.691\nPd 0.971 0.971 0.309\nPd 0.282 0.718 0.000\nPd 0.718 0.282 -0.000\nPd 0.500 0.000 0.000\nPd -0.000 0.500 0.000\nSe 0.323 0.740 0.678\nSe 0.260 0.677 0.322\nSe 0.677 0.260 0.322\nSe 0.740 0.323 0.678"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AlPd3.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.96), 42.6\u00b0(1.0), 52.9\u00b0(0.23), 61.9\u00b0(0.18), 70.2\u00b0(0.28), 78.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194648", "output": "4.24 4.24 5.19\n90 90 120\nLi 0.667 0.333 0.342\nLi 0.333 0.667 0.658\nAl 0.000 0.000 -0.000\nPd 0.000 0.000 0.500\nPd 0.667 0.333 0.839\nPd 0.333 0.667 0.161"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAu3Se2.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.45), 17.1\u00b0(0.67), 23.8\u00b0(0.81), 33.3\u00b0(0.84), 33.6\u00b0(0.59), 34.5\u00b0(0.23), 37.7\u00b0(1.0), 48.1\u00b0(0.23), 48.7\u00b0(0.78), 54.1\u00b0(0.15), 55.8\u00b0(0.14), 59.5\u00b0(0.29), 62.4\u00b0(0.14), 64.0\u00b0(0.13), 70.7\u00b0(0.19), 71.6\u00b0(0.14), 72.6\u00b0(0.15), 80.4\u00b0(0.2), 82.5\u00b0(0.19), 83.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2961", "output": "6.21 6.21 5.19\n90 90 120\nRb 0.000 0.000 0.500\nAu 0.500 -0.000 0.000\nAu -0.000 0.500 0.000\nAu 0.500 0.500 0.000\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuMg.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.62), 34.3\u00b0(1.0), 42.3\u00b0(0.21), 49.3\u00b0(0.17), 55.6\u00b0(0.25), 61.4\u00b0(0.38), 72.2\u00b0(0.11), 77.4\u00b0(0.14), 82.5\u00b0(0.15), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20617", "output": "3.70 3.70 3.70\n90 90 90\nLu 0.500 0.500 0.500\nMg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbH3Pd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.06), 34.5\u00b0(1.0), 49.6\u00b0(0.17), 61.8\u00b0(0.36), 72.7\u00b0(0.12), 83.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35824", "output": "3.68 3.68 3.68\n90 90 90\nYb 0.500 0.500 0.500\nH 0.000 0.000 0.500\nH 0.000 0.500 0.000\nH 0.500 0.000 0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ru3Pt.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.1), 37.8\u00b0(0.24), 41.4\u00b0(0.25), 43.3\u00b0(1.0), 57.3\u00b0(0.15), 68.3\u00b0(0.17), 76.8\u00b0(0.19), 83.1\u00b0(0.21), 84.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187813", "output": "4.37 5.49 5.49\n120 90 90\nRu 0.250 0.165 0.331\nRu 0.250 0.669 0.835\nRu 0.250 0.165 0.835\nRu 0.750 0.835 0.669\nRu 0.750 0.331 0.165\nRu 0.750 0.835 0.165\nPt 0.750 0.333 0.667\nPt 0.250 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNb2Re.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.25), 39.5\u00b0(1.0), 46.7\u00b0(0.14), 57.1\u00b0(0.17), 62.8\u00b0(0.06), 71.7\u00b0(0.34), 85.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156967", "output": "4.56 4.56 4.56\n60 60 60\nTi 0.750 0.750 0.750\nNb 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nRe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSe.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.15), 27.4\u00b0(0.68), 37.8\u00b0(1.0), 48.4\u00b0(0.3), 52.6\u00b0(0.07), 55.6\u00b0(0.1), 56.5\u00b0(0.08), 60.3\u00b0(0.14), 63.0\u00b0(0.21), 74.2\u00b0(0.15), 77.6\u00b0(0.07), 80.8\u00b0(0.06), 83.3\u00b0(0.2), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123967", "output": "3.76 3.76 3.48\n90 90 120\nMg 0.333 0.667 0.250\nSe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGeAu.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.23), 26.1\u00b0(0.58), 33.6\u00b0(1.0), 40.4\u00b0(0.91), 43.7\u00b0(0.37), 47.7\u00b0(0.24), 48.7\u00b0(0.12), 49.6\u00b0(0.09), 53.6\u00b0(0.29), 61.1\u00b0(0.14), 65.1\u00b0(0.1), 65.8\u00b0(0.23), 68.2\u00b0(0.16), 69.2\u00b0(0.26), 73.5\u00b0(0.15), 75.8\u00b0(0.15), 82.4\u00b0(0.1), 87.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15877", "output": "4.46 4.46 7.35\n90 90 119\nY 0.000 0.000 0.534\nY 0.000 0.000 0.034\nGe 0.667 0.333 0.327\nGe 0.333 0.667 0.827\nAu 0.333 0.667 0.247\nAu 0.667 0.333 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnS4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.27), 18.0\u00b0(0.16), 24.9\u00b0(0.07), 35.7\u00b0(1.0), 36.4\u00b0(0.48), 51.0\u00b0(0.17), 51.9\u00b0(0.64), 64.3\u00b0(0.15), 64.9\u00b0(0.14), 75.6\u00b0(0.09), 85.9\u00b0(0.07), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59867", "output": "7.05 7.05 7.05\n118 119 91\nTi -0.000 0.500 -0.000\nTi -0.000 0.500 0.500\nTi -0.000 0.000 0.500\nTi 0.500 0.500 -0.000\nZn 0.000 0.000 0.000\nZn 0.500 0.000 0.500\nS 0.241 0.249 0.992\nS 0.249 0.744 0.995\nS 0.757 0.249 0.508\nS 0.751 0.745 0.495\nS 0.243 0.751 0.492\nS 0.751 0.256 0.005\nS 0.249 0.255 0.505\nS 0.759 0.751 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2TcPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.12), 27.5\u00b0(0.36), 39.3\u00b0(1.0), 46.4\u00b0(0.07), 48.6\u00b0(0.1), 56.8\u00b0(0.16), 64.2\u00b0(0.14), 71.2\u00b0(0.32), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191464", "output": "4.59 4.59 4.59\n60 60 60\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nTc -0.000 -0.000 -0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3N.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.37), 30.6\u00b0(1.0), 35.1\u00b0(0.75), 49.4\u00b0(0.28), 51.4\u00b0(0.27), 58.4\u00b0(0.15), 60.2\u00b0(0.27), 61.0\u00b0(0.14), 63.8\u00b0(0.13), 74.1\u00b0(0.09), 83.8\u00b0(0.12), 86.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122874", "output": "3.55 3.55 9.21\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.151\nSm 0.667 0.333 0.849\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrFeAs2.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.07), 30.7\u00b0(0.18), 34.3\u00b0(0.08), 38.7\u00b0(1.0), 40.9\u00b0(0.09), 46.9\u00b0(0.41), 53.3\u00b0(0.06), 57.4\u00b0(0.14), 62.2\u00b0(0.1), 64.0\u00b0(0.09), 68.5\u00b0(0.12), 77.2\u00b0(0.11), 81.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187996", "output": "3.87 3.87 8.82\n90 90 90\nAs 0.250 0.250 0.149\nAs 0.750 0.750 0.851\nAs 0.750 0.250 0.500\nAs 0.250 0.750 0.500\nFe 0.250 0.750 0.000\nFe 0.750 0.250 0.000\nZr 0.750 0.750 0.255\nZr 0.250 0.250 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAsP.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.24), 23.3\u00b0(0.08), 26.6\u00b0(1.0), 29.1\u00b0(0.12), 35.3\u00b0(0.2), 38.0\u00b0(0.35), 39.8\u00b0(0.05), 44.7\u00b0(0.37), 52.8\u00b0(0.23), 54.8\u00b0(0.12), 61.9\u00b0(0.17), 66.9\u00b0(0.11), 73.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116419", "output": "3.35 3.35 7.63\n90 90 90\nCa 0.000 0.000 0.362\nAs 0.000 0.000 -0.004\nP 0.000 0.000 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NO2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.45), 25.5\u00b0(0.55), 29.4\u00b0(0.3), 33.7\u00b0(1.0), 34.7\u00b0(0.7), 36.9\u00b0(0.57), 38.0\u00b0(0.12), 41.7\u00b0(0.09), 42.7\u00b0(0.09), 44.0\u00b0(0.09), 46.7\u00b0(0.05), 59.6\u00b0(0.09), 61.1\u00b0(0.06), 61.7\u00b0(0.06), 63.8\u00b0(0.12), 71.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139535", "output": "3.53 5.99 3.11\n62 95 134\nN 0.251 0.860 0.097\nO 0.742 0.599 0.289\nO 0.606 0.042 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GePd5.\nThe XRD pattern shows main peaks at: 38.3\u00b0(0.11), 39.5\u00b0(1.0), 40.0\u00b0(0.73), 41.4\u00b0(0.06), 42.6\u00b0(0.32), 46.7\u00b0(0.24), 49.3\u00b0(0.16), 64.2\u00b0(0.06), 65.0\u00b0(0.12), 70.2\u00b0(0.07), 81.7\u00b0(0.09), 85.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151082", "output": "4.79 4.79 8.53\n85 85 108\nGe 0.205 0.250 0.294\nGe 0.750 0.795 0.706\nPd 0.166 0.834 0.500\nPd 0.788 0.212 0.500\nPd 0.702 0.231 0.173\nPd 0.769 0.298 0.827\nPd 0.185 0.748 0.173\nPd 0.252 0.815 0.827\nPd 0.634 0.680 0.353\nPd 0.320 0.366 0.647\nPd 0.722 0.767 0.007\nPd 0.233 0.278 0.993"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBeSi.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.94), 31.1\u00b0(0.19), 40.0\u00b0(0.24), 43.1\u00b0(1.0), 47.4\u00b0(0.22), 51.6\u00b0(0.56), 63.8\u00b0(0.11), 72.7\u00b0(0.16), 74.9\u00b0(0.07), 79.0\u00b0(0.17), 88.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70507", "output": "2.60 2.60 5.75\n90 90 119\nMn 0.333 0.667 0.673\nBe 0.000 0.000 0.992\nSi 0.667 0.333 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2SnRuH.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.07), 33.0\u00b0(0.06), 40.5\u00b0(1.0), 46.8\u00b0(0.17), 47.3\u00b0(0.33), 68.7\u00b0(0.19), 82.6\u00b0(0.13), 83.3\u00b0(0.24), 87.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191258", "output": "3.84 3.84 3.88\n90 90 90\nRu 0.000 -0.000 0.500\nSn 0.500 0.500 0.500\nH 0.000 -0.000 -0.000\nNi 0.000 0.500 0.000\nNi 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3As.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.06), 35.2\u00b0(0.09), 36.2\u00b0(0.37), 40.0\u00b0(0.44), 46.8\u00b0(1.0), 47.6\u00b0(0.17), 51.4\u00b0(0.49), 72.6\u00b0(0.17), 75.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15007", "output": "3.55 3.56 7.85\n90 103 90\nMn 0.947 0.250 0.894\nMn 0.053 0.750 0.106\nMn 0.551 0.250 0.102\nMn 0.449 0.750 0.898\nMn 0.315 0.250 0.630\nMn 0.685 0.750 0.370\nAs 0.163 0.250 0.325\nAs 0.837 0.750 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UF5.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.8), 24.2\u00b0(1.0), 27.9\u00b0(0.31), 37.3\u00b0(0.48), 40.0\u00b0(0.18), 44.9\u00b0(0.36), 47.3\u00b0(0.15), 49.6\u00b0(0.15), 55.8\u00b0(0.23), 57.8\u00b0(0.07), 61.8\u00b0(0.23), 63.5\u00b0(0.14), 65.4\u00b0(0.09), 79.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2151", "output": "4.49 5.04 5.04\n78 63 63\nU 0.000 0.000 0.000\nF 0.702 0.185 0.412\nF 0.500 0.000 -0.000\nF 0.298 0.815 0.588\nF 0.887 0.412 0.815\nF 0.113 0.588 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAlCu.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.11), 21.5\u00b0(0.22), 24.7\u00b0(0.33), 28.6\u00b0(0.31), 32.9\u00b0(0.91), 36.0\u00b0(1.0), 38.1\u00b0(0.3), 43.7\u00b0(0.26), 44.2\u00b0(0.17), 50.8\u00b0(0.09), 52.9\u00b0(0.23), 57.7\u00b0(0.33), 59.4\u00b0(0.16), 63.3\u00b0(0.11), 69.4\u00b0(0.19), 70.9\u00b0(0.18), 73.5\u00b0(0.05), 75.3\u00b0(0.11), 80.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61481", "output": "7.21 7.21 4.14\n90 90 120\nNd 0.584 -0.000 0.500\nNd -0.000 0.584 0.500\nNd 0.416 0.416 0.500\nAl 0.230 -0.000 0.000\nAl -0.000 0.230 0.000\nAl 0.770 0.770 0.000\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000\nCu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl6TeO12.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.07), 27.8\u00b0(0.37), 29.3\u00b0(1.0), 33.5\u00b0(0.51), 47.2\u00b0(0.26), 49.1\u00b0(0.25), 55.6\u00b0(0.14), 57.3\u00b0(0.26), 58.2\u00b0(0.11), 60.7\u00b0(0.08), 70.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22031", "output": "6.52 6.52 6.52\n97 97 97\nTl 0.136 0.304 0.607\nTl 0.304 0.607 0.136\nTl 0.864 0.696 0.393\nTl 0.393 0.864 0.696\nTl 0.696 0.393 0.864\nTl 0.607 0.136 0.304\nTe 0.000 0.000 0.000\nO 0.928 0.704 0.033\nO 0.704 0.033 0.928\nO 0.423 0.175 0.601\nO 0.296 0.967 0.072\nO 0.033 0.928 0.704\nO 0.399 0.577 0.825\nO 0.825 0.399 0.577\nO 0.577 0.825 0.399\nO 0.601 0.423 0.175\nO 0.175 0.601 0.423\nO 0.072 0.296 0.967\nO 0.967 0.072 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRh3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.32), 34.0\u00b0(0.28), 42.0\u00b0(1.0), 48.8\u00b0(0.46), 55.1\u00b0(0.13), 60.8\u00b0(0.09), 71.6\u00b0(0.3), 76.7\u00b0(0.06), 86.6\u00b0(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126546", "output": "3.73 3.73 3.73\n90 90 90\nBe 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2In.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.23), 28.4\u00b0(0.43), 30.1\u00b0(0.26), 32.2\u00b0(0.49), 40.6\u00b0(0.66), 41.8\u00b0(1.0), 43.5\u00b0(0.07), 45.8\u00b0(0.06), 51.3\u00b0(0.24), 58.8\u00b0(0.19), 62.8\u00b0(0.1), 66.5\u00b0(0.07), 67.4\u00b0(0.1), 68.6\u00b0(0.11), 70.0\u00b0(0.16), 74.7\u00b0(0.33), 77.2\u00b0(0.1), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73859", "output": "3.14 3.14 5.95\n90 90 90\nBe 0.000 0.000 0.462\nV 0.000 0.000 0.063\nV 0.500 0.500 0.240\nIn 0.500 0.500 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Si.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.05), 34.6\u00b0(0.12), 45.5\u00b0(1.0), 47.5\u00b0(0.42), 63.1\u00b0(0.09), 69.4\u00b0(0.13), 82.6\u00b0(0.15), 86.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103485", "output": "4.82 4.82 4.82\n147 147 46\nFe 0.339 0.339 -0.000\nFe 0.661 0.661 0.000\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeSb.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.13), 25.7\u00b0(0.45), 34.1\u00b0(1.0), 45.2\u00b0(0.29), 50.9\u00b0(0.1), 52.5\u00b0(0.16), 57.8\u00b0(0.2), 65.7\u00b0(0.17), 71.8\u00b0(0.06), 76.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186024", "output": "4.01 4.01 4.03\n90 90 119\nSc 0.333 0.667 0.705\nBe 0.000 0.000 0.068\nSb 0.667 0.333 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8In.\nThe XRD pattern shows main peaks at: 4.0\u00b0(1.0), 8.1\u00b0(0.23), 12.1\u00b0(0.11), 16.2\u00b0(0.05), 33.2\u00b0(0.06), 34.0\u00b0(0.06), 36.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125942", "output": "3.14 3.14 21.95\n90 90 120\nLi 0.000 0.000 0.218\nLi 0.000 0.000 0.004\nLi 0.333 0.667 0.444\nLi 0.667 0.333 0.555\nLi 0.667 0.333 0.331\nLi 0.000 0.000 0.778\nLi 0.333 0.667 0.891\nLi 0.333 0.667 0.667\nIn 0.667 0.333 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NaTl.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.28), 29.1\u00b0(1.0), 34.3\u00b0(0.17), 41.6\u00b0(0.17), 45.6\u00b0(0.08), 51.6\u00b0(0.4), 55.0\u00b0(0.06), 60.4\u00b0(0.12), 63.4\u00b0(0.06), 68.4\u00b0(0.18), 83.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179585", "output": "6.13 6.13 6.13\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nTl -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5Zn.\nThe XRD pattern shows main peaks at: 7.4\u00b0(0.52), 14.8\u00b0(0.12), 32.1\u00b0(0.08), 34.7\u00b0(0.06), 38.6\u00b0(1.0), 44.7\u00b0(0.35), 65.1\u00b0(0.1), 78.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191820", "output": "2.87 2.87 12.00\n90 90 90\nAl 0.000 0.000 0.837\nAl -0.000 -0.000 0.163\nAl 0.500 0.500 0.668\nAl 0.500 0.500 0.332\nAl -0.000 0.000 0.500\nZn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2CrN2.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.22), 22.5\u00b0(0.47), 25.1\u00b0(1.0), 30.1\u00b0(0.21), 33.2\u00b0(0.1), 36.4\u00b0(0.85), 39.5\u00b0(0.65), 40.8\u00b0(0.98), 44.2\u00b0(0.13), 45.9\u00b0(0.18), 46.5\u00b0(0.52), 49.0\u00b0(0.12), 50.6\u00b0(0.07), 51.7\u00b0(0.13), 56.9\u00b0(0.09), 58.1\u00b0(0.29), 62.9\u00b0(0.11), 63.6\u00b0(0.39), 71.5\u00b0(0.11), 77.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30630", "output": "4.43 5.42 6.26\n61 69 65\nMg 0.675 0.259 0.392\nMg 0.325 0.741 0.608\nMg 0.021 0.714 0.243\nMg 0.979 0.286 0.757\nCr 0.361 0.151 0.127\nCr 0.639 0.849 0.873\nN 0.179 0.251 0.391\nN 0.821 0.749 0.609\nN 0.487 0.250 0.776\nN 0.513 0.750 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgMoS4.\nThe XRD pattern shows main peaks at: 14.2\u00b0(1.0), 27.4\u00b0(0.51), 27.8\u00b0(0.41), 33.1\u00b0(0.84), 33.8\u00b0(0.41), 43.3\u00b0(0.22), 44.3\u00b0(0.1), 47.2\u00b0(0.18), 48.0\u00b0(0.79), 59.3\u00b0(0.12), 59.8\u00b0(0.14), 69.4\u00b0(0.12), 71.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116745", "output": "7.71 7.58 7.58\n60 59 59\nY 0.500 0.500 0.500\nY 0.000 0.500 0.500\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nMo 0.500 0.500 -0.000\nMo 0.500 -0.000 0.500\nS 0.715 0.756 0.756\nS 0.263 0.241 0.734\nS 0.263 0.734 0.241\nS 0.727 0.244 0.244\nS 0.737 0.266 0.759\nS 0.273 0.756 0.756\nS 0.285 0.244 0.244\nS 0.737 0.759 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3TlC.\nThe XRD pattern shows main peaks at: 15.9\u00b0(1.0), 27.7\u00b0(0.26), 32.1\u00b0(0.74), 36.0\u00b0(0.55), 46.0\u00b0(0.52), 49.0\u00b0(0.3), 54.6\u00b0(0.11), 57.2\u00b0(0.19), 59.8\u00b0(0.13), 67.1\u00b0(0.08), 69.5\u00b0(0.17), 76.4\u00b0(0.24), 78.6\u00b0(0.12), 85.3\u00b0(0.17), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18234", "output": "5.58 5.58 5.58\n90 90 90\nDy 0.000 0.500 0.500\nDy 0.500 0.500 0.000\nDy 0.500 0.000 0.500\nTl 0.500 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TmIn.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.06), 26.4\u00b0(1.0), 37.8\u00b0(0.91), 46.7\u00b0(0.32), 54.5\u00b0(0.16), 61.5\u00b0(0.4), 68.2\u00b0(0.33), 80.6\u00b0(0.1), 86.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80029", "output": "4.77 4.77 4.77\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nTm 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcBr3.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.86), 30.2\u00b0(0.1), 31.3\u00b0(1.0), 34.2\u00b0(0.11), 41.2\u00b0(0.47), 42.4\u00b0(0.05), 44.3\u00b0(0.12), 48.3\u00b0(0.24), 52.9\u00b0(0.1), 54.3\u00b0(0.2), 82.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86155", "output": "11.29 5.92 6.53\n90 90 90\nTc 0.250 0.030 0.239\nTc 0.250 0.470 0.239\nTc 0.750 0.530 0.761\nTc 0.750 0.970 0.761\nBr 0.750 0.750 0.093\nBr 0.100 0.750 0.089\nBr 0.400 0.750 0.089\nBr 0.083 0.250 0.404\nBr 0.417 0.250 0.404\nBr 0.750 0.250 0.460\nBr 0.250 0.750 0.540\nBr 0.583 0.750 0.596\nBr 0.917 0.750 0.596\nBr 0.600 0.250 0.911\nBr 0.900 0.250 0.911\nBr 0.250 0.250 0.907"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNiSe4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.22), 31.2\u00b0(0.15), 33.1\u00b0(1.0), 43.2\u00b0(0.3), 43.7\u00b0(0.09), 51.1\u00b0(0.16), 52.1\u00b0(0.28), 56.6\u00b0(0.16), 57.3\u00b0(0.08), 62.4\u00b0(0.15), 63.9\u00b0(0.06), 65.1\u00b0(0.06), 80.3\u00b0(0.06), 84.7\u00b0(0.06), 86.6\u00b0(0.06), 87.5\u00b0(0.07), 88.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184460", "output": "5.74 3.57 6.04\n90 89 90\nTi 0.000 0.000 -0.000\nNi 1.000 0.500 0.500\nSe 0.241 0.000 0.349\nSe 0.734 0.500 0.172\nSe 0.266 0.500 0.828\nSe 0.759 0.000 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBiSe.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.61), 25.0\u00b0(1.0), 25.5\u00b0(0.79), 26.4\u00b0(0.19), 28.9\u00b0(0.9), 32.1\u00b0(0.17), 34.2\u00b0(0.43), 36.0\u00b0(0.7), 36.7\u00b0(0.16), 38.5\u00b0(0.59), 41.1\u00b0(0.18), 42.8\u00b0(0.46), 50.5\u00b0(0.25), 51.2\u00b0(0.23), 58.1\u00b0(0.18), 59.8\u00b0(0.3), 60.7\u00b0(0.15), 63.0\u00b0(0.16), 65.8\u00b0(0.24), 82.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133995", "output": "3.58 6.56 3.57\n90 90 70\nBe -0.316 0.139 0.000\nBi 0.517 -0.217 0.000\nSe 0.071 0.316 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3O.\nThe XRD pattern shows main peaks at: 39.5\u00b0(1.0), 46.0\u00b0(0.53), 67.1\u00b0(0.31), 80.8\u00b0(0.34), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125527", "output": "3.95 3.95 3.95\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiCrF6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.74), 31.8\u00b0(1.0), 37.4\u00b0(0.22), 39.2\u00b0(0.68), 45.5\u00b0(1.0), 56.6\u00b0(0.36), 66.4\u00b0(0.56), 84.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168333", "output": "5.63 5.63 5.63\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nCr 0.000 -0.000 0.000\nF 0.758 0.758 0.242\nF 0.242 0.242 0.758\nF 0.758 0.242 0.758\nF 0.242 0.758 0.242\nF 0.242 0.758 0.758\nF 0.758 0.242 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbK3Cl6.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.77), 16.1\u00b0(0.82), 22.8\u00b0(0.93), 26.8\u00b0(0.28), 32.4\u00b0(1.0), 36.4\u00b0(0.44), 40.0\u00b0(0.35), 46.5\u00b0(0.67), 49.5\u00b0(0.06), 57.9\u00b0(0.21), 67.9\u00b0(0.07), 77.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100885", "output": "7.81 7.81 7.81\n60 60 60\nTb 0.000 0.000 0.000\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nCl 0.762 0.238 0.238\nCl 0.238 0.238 0.762\nCl 0.238 0.762 0.762\nCl 0.238 0.762 0.238\nCl 0.762 0.238 0.762\nCl 0.762 0.762 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnMo2O4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.15), 18.4\u00b0(0.17), 20.6\u00b0(0.17), 28.0\u00b0(0.5), 30.7\u00b0(0.24), 32.5\u00b0(0.55), 34.8\u00b0(1.0), 36.0\u00b0(0.6), 37.3\u00b0(0.2), 42.0\u00b0(0.38), 49.8\u00b0(0.05), 53.2\u00b0(0.28), 55.7\u00b0(0.25), 57.3\u00b0(0.36), 57.8\u00b0(0.47), 63.9\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10656", "output": "6.44 5.83 5.83\n60 63 63\nZn 0.993 0.002 0.002\nZn 0.150 0.617 0.617\nMo 0.197 0.268 0.268\nMo 0.621 0.083 0.648\nMo 0.621 0.648 0.083\nMo 0.621 0.648 0.648\nO 0.406 0.368 0.368\nO 0.406 0.368 0.858\nO 0.406 0.858 0.368\nO 0.820 0.393 0.393\nO 0.356 0.881 0.881\nO 0.883 0.403 0.857\nO 0.883 0.857 0.403\nO 0.883 0.857 0.857"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiSe2.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.33), 26.1\u00b0(0.64), 31.9\u00b0(0.72), 35.1\u00b0(1.0), 40.4\u00b0(0.08), 45.7\u00b0(0.25), 47.8\u00b0(0.05), 52.4\u00b0(0.16), 53.4\u00b0(0.17), 54.8\u00b0(0.06), 58.9\u00b0(0.46), 62.6\u00b0(0.08), 64.9\u00b0(0.13), 66.7\u00b0(0.08), 74.1\u00b0(0.1), 74.8\u00b0(0.08), 75.8\u00b0(0.12), 77.6\u00b0(0.11), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179137", "output": "3.97 3.97 6.70\n90 90 90\nBa 0.500 0.500 -0.000\nLi 0.500 0.500 0.500\nSe 0.000 0.000 0.725\nSe -0.000 -0.000 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaAl2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(1.0), 24.9\u00b0(0.23), 35.5\u00b0(0.95), 41.9\u00b0(0.54), 43.9\u00b0(0.07), 51.1\u00b0(0.17), 56.1\u00b0(0.21), 57.6\u00b0(0.09), 63.8\u00b0(0.31), 68.1\u00b0(0.16), 75.2\u00b0(0.1), 79.3\u00b0(0.15), 86.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180701", "output": "5.06 5.06 5.06\n60 60 60\nLi 0.000 -0.000 0.000\nLa 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nAl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HSO.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.35), 19.4\u00b0(0.36), 23.2\u00b0(0.55), 27.0\u00b0(0.29), 30.9\u00b0(0.14), 33.5\u00b0(0.05), 36.3\u00b0(0.18), 39.3\u00b0(0.05), 40.4\u00b0(0.09), 42.8\u00b0(0.07), 43.9\u00b0(0.08), 48.4\u00b0(0.08), 49.6\u00b0(0.06), 54.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118474", "output": "6.48 6.48 4.76\n90 90 90\nH -0.012 -0.020 0.000\nS -0.016 0.217 0.000\nO 0.156 -0.022 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeBr.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.98), 27.0\u00b0(0.79), 34.4\u00b0(0.59), 36.7\u00b0(1.0), 42.6\u00b0(0.16), 46.1\u00b0(0.95), 51.2\u00b0(0.18), 55.7\u00b0(0.09), 60.1\u00b0(0.11), 66.1\u00b0(0.15), 68.5\u00b0(0.28), 72.7\u00b0(0.24), 78.0\u00b0(0.1), 84.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134011", "output": "4.90 4.90 3.30\n90 90 119\nSc 0.667 0.333 0.000\nBe 0.000 0.000 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMgP2Se6.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.25), 30.1\u00b0(1.0), 38.0\u00b0(0.23), 47.6\u00b0(0.27), 48.9\u00b0(0.24), 55.2\u00b0(0.17), 57.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111099", "output": "7.77 7.77 7.77\n50 50 50\nCa 0.829 0.829 0.829\nMg 0.171 0.171 0.171\nP 0.555 0.555 0.555\nP 0.444 0.444 0.444\nSe 0.917 0.273 0.574\nSe 0.574 0.917 0.273\nSe 0.273 0.574 0.917\nSe 0.111 0.755 0.372\nSe 0.372 0.111 0.755\nSe 0.755 0.372 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmS2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.52), 32.5\u00b0(0.92), 38.4\u00b0(1.0), 46.7\u00b0(0.07), 58.1\u00b0(0.38), 62.0\u00b0(0.08), 68.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16280", "output": "5.50 5.50 5.50\n60 60 60\nTm 0.125 0.125 0.125\nTm 0.875 0.875 0.875\nS 0.500 0.000 0.500\nS 0.000 0.500 0.500\nS 0.500 0.500 0.500\nS 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErV.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.33), 37.0\u00b0(1.0), 45.7\u00b0(0.1), 53.3\u00b0(0.17), 60.2\u00b0(0.14), 66.7\u00b0(0.34), 78.8\u00b0(0.11), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122941", "output": "3.44 3.44 3.44\n90 90 90\nEr 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmBiAu2.\nThe XRD pattern shows main peaks at: 34.9\u00b0(1.0), 50.2\u00b0(0.17), 62.6\u00b0(0.34), 73.7\u00b0(0.11), 84.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42102", "output": "5.14 5.14 5.14\n60 60 60\nPm 0.750 0.750 0.750\nBi 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSb12Ru4.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 35.5\u00b0(0.45), 42.8\u00b0(0.24), 47.1\u00b0(0.33), 49.1\u00b0(0.3), 58.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22462", "output": "8.19 8.19 8.19\n109 109 109\nBa 0.000 0.000 0.000\nSb 0.657 0.840 0.497\nSb 0.160 0.503 0.343\nSb 0.503 0.343 0.160\nSb 0.817 0.657 0.160\nSb 0.840 0.183 0.343\nSb 0.497 0.657 0.840\nSb 0.343 0.840 0.183\nSb 0.160 0.817 0.657\nSb 0.840 0.497 0.657\nSb 0.343 0.160 0.503\nSb 0.657 0.160 0.817\nSb 0.183 0.343 0.840\nRu 0.000 0.000 0.500\nRu -0.000 0.500 -0.000\nRu 0.500 0.000 -0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2CuF4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.24), 26.0\u00b0(0.14), 29.1\u00b0(1.0), 30.5\u00b0(0.59), 39.4\u00b0(0.13), 40.5\u00b0(0.3), 43.7\u00b0(0.31), 50.6\u00b0(0.16), 51.6\u00b0(0.19), 53.4\u00b0(0.37), 60.3\u00b0(0.14), 63.5\u00b0(0.1), 71.3\u00b0(0.08), 72.1\u00b0(0.1), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35496", "output": "4.14 4.14 7.46\n106 106 90\nTl 0.353 0.353 0.705\nTl 0.647 0.647 0.295\nCu 0.000 0.000 0.000\nF 0.144 0.144 0.288\nF 0.856 0.856 0.712\nF 0.000 0.500 0.000\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As5Ir.\nThe XRD pattern shows main peaks at: 8.2\u00b0(0.42), 16.4\u00b0(0.12), 24.7\u00b0(0.12), 28.1\u00b0(0.06), 29.3\u00b0(0.11), 32.7\u00b0(1.0), 37.7\u00b0(0.06), 44.0\u00b0(0.37), 49.7\u00b0(0.33), 51.1\u00b0(0.13), 56.3\u00b0(0.07), 60.8\u00b0(0.16), 68.5\u00b0(0.1), 82.2\u00b0(0.14), 89.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128842", "output": "3.67 3.67 10.81\n90 90 120\nAs 0.000 0.000 0.796\nAs 0.000 0.000 0.219\nAs 0.667 0.333 0.083\nAs 0.667 0.333 0.563\nAs 0.333 0.667 0.435\nIr 0.333 0.667 0.905"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlO.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.08), 20.9\u00b0(1.0), 21.9\u00b0(0.34), 29.8\u00b0(0.43), 30.5\u00b0(0.64), 37.3\u00b0(0.37), 39.5\u00b0(0.06), 42.6\u00b0(0.16), 47.9\u00b0(0.22), 48.4\u00b0(0.18), 49.9\u00b0(0.16), 53.3\u00b0(0.27), 54.6\u00b0(0.12), 63.5\u00b0(0.08), 66.4\u00b0(0.07), 67.6\u00b0(0.13), 70.1\u00b0(0.07), 74.5\u00b0(0.1), 86.0\u00b0(0.07), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120869", "output": "4.24 4.24 8.11\n90 90 90\nBa 0.000 0.000 0.441\nTl 0.000 0.000 -0.023\nO 0.000 0.000 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2GeC.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.2), 41.1\u00b0(1.0), 61.3\u00b0(0.21), 76.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16217", "output": "3.02 3.02 12.13\n90 90 120\nV 0.667 0.333 0.412\nV 0.333 0.667 0.588\nV 0.333 0.667 0.912\nV 0.667 0.333 0.088\nGe 0.667 0.333 0.750\nGe 0.333 0.667 0.250\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Be2Co.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.59), 28.1\u00b0(0.99), 34.5\u00b0(1.0), 40.2\u00b0(0.35), 44.9\u00b0(0.12), 53.9\u00b0(0.48), 58.1\u00b0(0.1), 62.0\u00b0(0.05), 65.4\u00b0(0.11), 65.8\u00b0(0.14), 69.3\u00b0(0.12), 72.6\u00b0(0.07), 76.4\u00b0(0.05), 83.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68490", "output": "5.51 5.51 5.51\n109 109 109\nK 0.750 0.250 0.500\nK 0.250 0.750 0.500\nBe 0.669 0.669 -0.000\nBe 0.331 0.331 -0.000\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiI2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.53), 25.6\u00b0(0.94), 29.3\u00b0(0.45), 29.7\u00b0(1.0), 41.5\u00b0(0.3), 42.2\u00b0(0.18), 42.8\u00b0(0.5), 48.8\u00b0(0.11), 49.7\u00b0(0.2), 50.1\u00b0(0.16), 50.6\u00b0(0.28), 51.1\u00b0(0.09), 52.6\u00b0(0.15), 53.2\u00b0(0.08), 61.6\u00b0(0.11), 65.9\u00b0(0.08), 66.8\u00b0(0.07), 69.5\u00b0(0.08), 70.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135184", "output": "6.02 7.43 4.23\n55 134 115\nSi 0.088 -0.006 0.095\nI 0.053 0.581 0.473\nI 0.548 0.076 -0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuBr.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 31.4\u00b0(0.41), 40.4\u00b0(0.52), 42.7\u00b0(0.88), 52.0\u00b0(0.38), 58.4\u00b0(0.18), 65.6\u00b0(0.06), 66.1\u00b0(0.18), 67.8\u00b0(0.16), 72.9\u00b0(0.12), 75.0\u00b0(0.33), 79.9\u00b0(0.14), 87.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70434", "output": "4.47 4.47 2.85\n90 90 90\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nBr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeCr2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.83), 26.0\u00b0(0.34), 29.5\u00b0(0.1), 32.3\u00b0(0.26), 39.8\u00b0(1.0), 42.2\u00b0(0.64), 44.3\u00b0(0.13), 50.2\u00b0(0.21), 61.3\u00b0(0.18), 62.3\u00b0(0.27), 67.7\u00b0(0.07), 75.5\u00b0(0.26), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71201", "output": "3.03 3.03 6.85\n90 90 90\nCa 0.500 0.500 0.738\nBe 0.000 0.000 0.425\nCr 0.000 0.000 0.085\nCr 0.500 0.500 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Sb.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.08), 43.1\u00b0(1.0), 62.6\u00b0(0.15), 79.0\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15946", "output": "4.20 4.20 4.20\n60 60 60\nNi 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtN2.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 37.0\u00b0(0.7), 53.3\u00b0(0.47), 63.4\u00b0(0.47), 66.6\u00b0(0.15), 78.7\u00b0(0.06), 87.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152531", "output": "4.86 4.86 4.86\n90 90 90\nPt 0.000 0.000 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500\nPt 0.500 0.500 0.000\nN 0.585 0.585 0.415\nN 0.915 0.415 0.915\nN 0.415 0.085 0.085\nN 0.085 0.915 0.585\nN 0.415 0.415 0.585\nN 0.085 0.585 0.085\nN 0.585 0.915 0.915\nN 0.915 0.085 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6I3N.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.19), 18.8\u00b0(0.07), 26.6\u00b0(1.0), 37.7\u00b0(0.09), 38.2\u00b0(0.17), 47.1\u00b0(0.36), 54.7\u00b0(0.12), 61.5\u00b0(0.08), 62.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161732", "output": "6.71 6.71 6.67\n60 60 59\nLi 0.276 0.724 0.131\nLi 0.213 0.189 0.811\nLi 0.131 0.869 0.748\nLi 0.894 0.106 0.276\nLi 0.748 0.252 0.894\nLi 0.811 0.787 0.213\nI 0.262 0.238 0.262\nI 0.512 0.488 0.512\nI 0.762 0.738 0.762\nN 0.012 0.988 0.012"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCr2Si2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.14), 33.4\u00b0(0.16), 34.2\u00b0(0.45), 37.0\u00b0(1.0), 47.2\u00b0(0.36), 48.5\u00b0(0.2), 59.0\u00b0(0.11), 59.5\u00b0(0.16), 62.0\u00b0(0.14), 68.9\u00b0(0.11), 70.1\u00b0(0.05), 80.9\u00b0(0.18), 88.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15438", "output": "3.85 3.85 6.02\n108 108 89\nY 0.000 0.000 0.000\nCr 0.250 0.750 0.500\nCr 0.750 0.250 0.500\nSi 0.616 0.616 0.232\nSi 0.384 0.384 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HOF.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.29), 33.0\u00b0(1.0), 37.4\u00b0(0.52), 43.1\u00b0(0.66), 48.1\u00b0(0.09), 49.5\u00b0(0.09), 62.5\u00b0(0.07), 64.8\u00b0(0.08), 67.7\u00b0(0.1), 71.4\u00b0(0.08), 72.6\u00b0(0.07), 75.8\u00b0(0.06), 80.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33058", "output": "4.00 4.80 5.75\n90 90 90\nH 0.474 0.412 0.219\nH 0.026 0.588 0.719\nH 0.974 0.088 0.781\nH 0.526 -0.088 0.281\nO 0.642 0.732 0.321\nO 0.858 0.268 0.821\nO 0.142 0.768 0.679\nO 0.358 0.232 0.179\nF 0.918 0.754 0.155\nF 0.582 0.246 0.655\nF 0.418 0.746 0.845\nF 0.082 0.254 0.345"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr4BN3.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 38.6\u00b0(0.85), 55.8\u00b0(0.49), 66.5\u00b0(0.42), 69.9\u00b0(0.17), 82.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190789", "output": "4.66 4.66 4.66\n90 90 90\nZr 0.500 0.000 0.000\nZr 0.500 0.500 0.500\nZr 0.000 0.000 0.500\nZr 0.000 0.500 0.000\nB 0.000 0.000 0.000\nN 0.000 0.500 0.500\nN 0.500 0.500 0.000\nN 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Fe3SbO8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 21.1\u00b0(0.06), 34.8\u00b0(0.16), 35.2\u00b0(0.3), 36.8\u00b0(0.13), 42.4\u00b0(0.23), 43.0\u00b0(0.47), 46.9\u00b0(0.14), 57.0\u00b0(0.11), 61.6\u00b0(0.14), 62.4\u00b0(0.27), 64.8\u00b0(0.07), 78.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42156", "output": "5.95 5.95 5.96\n60 60 60\nLi 0.500 0.500 0.500\nLi -0.000 0.500 1.000\nLi -0.000 -0.000 0.500\nLi 0.500 0.000 0.000\nFe 0.500 -0.000 0.500\nFe 0.500 0.500 -0.000\nFe 0.000 0.500 0.500\nSb -0.000 0.000 -0.000\nO 0.736 0.736 0.752\nO 0.253 0.749 0.232\nO 0.238 0.238 0.764\nO 0.264 0.264 0.248\nO 0.749 0.253 0.232\nO 0.747 0.251 0.768\nO 0.762 0.762 0.236\nO 0.251 0.747 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiAs2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.4), 28.3\u00b0(0.09), 29.4\u00b0(0.88), 33.7\u00b0(0.13), 36.6\u00b0(1.0), 42.4\u00b0(0.05), 43.5\u00b0(0.61), 49.3\u00b0(0.55), 55.9\u00b0(0.15), 57.7\u00b0(0.11), 58.5\u00b0(0.13), 62.9\u00b0(0.2), 67.8\u00b0(0.16), 79.3\u00b0(0.23), 83.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189930", "output": "3.70 3.70 6.74\n74 74 59\nHf 0.671 0.671 0.988\nTi 0.495 0.495 0.515\nAs 0.087 0.087 0.740\nAs 0.248 0.248 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaB5H2ClO10.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.61), 17.7\u00b0(0.43), 21.9\u00b0(0.42), 28.1\u00b0(0.64), 28.4\u00b0(0.54), 30.9\u00b0(1.0), 31.7\u00b0(0.75), 32.0\u00b0(0.48), 32.2\u00b0(0.5), 35.6\u00b0(0.39), 36.3\u00b0(0.18), 42.2\u00b0(0.5), 43.0\u00b0(0.24), 43.7\u00b0(0.38), 45.1\u00b0(0.34), 45.4\u00b0(0.23), 48.2\u00b0(0.26), 49.8\u00b0(0.1), 53.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173205", "output": "6.41 6.47 6.60\n76 61 60\nSr -0.005 0.660 0.278\nCa 0.683 0.165 0.741\nB 0.543 0.596 0.175\nB 0.333 0.644 0.626\nB -0.016 0.494 0.835\nB 0.579 0.726 0.775\nB 0.199 0.056 0.731\nH 0.133 0.052 0.290\nH 0.893 0.228 0.231\nCl 0.483 0.107 0.208\nO 0.441 0.659 0.015\nO 0.951 0.085 0.325\nO 0.362 0.609 0.399\nO 0.138 0.894 0.699\nO 0.590 0.592 0.613\nO 0.231 0.485 0.797\nO 0.006 0.282 0.762\nO 0.813 0.511 0.100\nO 0.838 0.696 0.725\nO 0.430 0.985 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAl2Pt.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.5), 29.9\u00b0(0.56), 42.9\u00b0(1.0), 50.7\u00b0(0.28), 53.2\u00b0(0.15), 62.2\u00b0(0.18), 68.5\u00b0(0.12), 70.6\u00b0(0.2), 78.5\u00b0(0.37), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179515", "output": "4.22 4.22 4.22\n60 60 60\nMn 0.000 -0.000 -0.000\nAl 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.39), 28.8\u00b0(0.16), 30.3\u00b0(0.54), 31.1\u00b0(1.0), 32.8\u00b0(0.91), 36.8\u00b0(0.07), 39.2\u00b0(0.17), 44.4\u00b0(0.1), 49.6\u00b0(0.39), 53.3\u00b0(0.23), 56.5\u00b0(0.17), 58.0\u00b0(0.05), 59.2\u00b0(0.49), 59.7\u00b0(0.17), 60.7\u00b0(0.16), 75.7\u00b0(0.08), 81.2\u00b0(0.14), 82.1\u00b0(0.13), 84.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25385", "output": "3.68 3.68 9.10\n78 101 119\nNd 0.000 0.000 0.000\nNd 0.777 0.223 0.332\nNd 0.223 0.777 0.668"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2Pd8Se.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.05), 35.2\u00b0(0.12), 39.7\u00b0(1.0), 40.4\u00b0(0.07), 44.6\u00b0(0.4), 61.8\u00b0(0.08), 65.0\u00b0(0.13), 78.9\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144508", "output": "4.06 4.06 11.16\n90 90 90\nIn 0.500 0.500 0.823\nIn 0.500 0.500 0.177\nPd 0.500 0.000 0.000\nPd 0.000 0.500 0.000\nPd 0.500 0.000 0.642\nPd 0.000 0.500 0.642\nPd 0.500 0.000 0.358\nPd 0.000 0.500 0.358\nPd 0.000 0.000 0.821\nPd 0.000 0.000 0.179\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErGaIr.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.23), 27.2\u00b0(0.27), 33.8\u00b0(0.49), 35.1\u00b0(0.17), 35.7\u00b0(1.0), 37.1\u00b0(0.15), 40.7\u00b0(0.39), 41.7\u00b0(0.12), 42.3\u00b0(0.39), 42.9\u00b0(0.17), 46.5\u00b0(0.22), 47.0\u00b0(0.1), 54.3\u00b0(0.1), 56.1\u00b0(0.09), 60.9\u00b0(0.09), 64.7\u00b0(0.17), 67.2\u00b0(0.12), 71.1\u00b0(0.1), 73.0\u00b0(0.13), 77.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119557", "output": "4.28 6.77 7.79\n90 90 90\nEr 0.250 0.975 0.314\nEr 0.250 0.475 0.186\nEr 0.750 0.025 0.686\nEr 0.750 0.525 0.814\nGa 0.250 0.345 0.568\nGa 0.250 0.845 0.932\nGa 0.750 0.655 0.432\nGa 0.750 0.155 0.068\nIr 0.250 0.233 0.887\nIr 0.250 0.733 0.613\nIr 0.750 0.767 0.113\nIr 0.750 0.267 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.2\u00b0(0.12), 12.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28637", "output": "3.26 3.26 34.27\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.657\nW 0.667 0.333 0.282\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSm3.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.08), 29.9\u00b0(0.45), 31.2\u00b0(0.37), 32.8\u00b0(1.0), 37.3\u00b0(0.24), 43.0\u00b0(0.05), 49.4\u00b0(0.12), 51.0\u00b0(0.27), 60.3\u00b0(0.06), 61.0\u00b0(0.31), 62.0\u00b0(0.17), 84.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122836", "output": "3.58 3.58 11.47\n90 90 119\nCe 0.000 0.000 0.000\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.245\nSm 0.667 0.333 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMg3.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 38.5\u00b0(0.45), 55.6\u00b0(0.29), 66.4\u00b0(0.34), 69.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38649", "output": "4.67 4.67 4.67\n90 90 90\nNa 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.500\nMg 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmRe4Si2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.36), 27.3\u00b0(0.54), 34.5\u00b0(1.0), 38.1\u00b0(0.67), 40.5\u00b0(0.99), 43.7\u00b0(0.52), 44.1\u00b0(0.56), 48.7\u00b0(0.07), 50.3\u00b0(0.22), 55.3\u00b0(0.09), 59.3\u00b0(0.38), 63.5\u00b0(0.13), 66.5\u00b0(0.35), 67.5\u00b0(0.16), 68.8\u00b0(0.19), 74.2\u00b0(0.11), 78.0\u00b0(0.23), 80.5\u00b0(0.1), 83.9\u00b0(0.11), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171924", "output": "4.15 7.47 7.47\n90 90 90\nSm -0.000 0.500 0.500\nSm 0.500 -0.000 0.000\nRe 0.500 0.158 0.592\nRe 0.500 0.842 0.408\nRe -0.000 0.342 0.092\nRe 0.000 0.658 0.908\nRe 0.500 0.592 0.158\nRe 0.500 0.408 0.842\nRe -0.000 0.092 0.342\nRe 0.000 0.908 0.658\nSi 0.500 0.709 0.709\nSi 0.500 0.291 0.291\nSi 0.000 0.791 0.209\nSi -0.000 0.209 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Y2Cu2PtO10.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.12), 14.6\u00b0(0.11), 16.8\u00b0(0.11), 24.8\u00b0(0.21), 26.9\u00b0(0.47), 28.4\u00b0(0.25), 30.5\u00b0(0.47), 32.1\u00b0(1.0), 37.6\u00b0(0.12), 39.7\u00b0(0.2), 41.2\u00b0(0.11), 42.4\u00b0(0.15), 44.9\u00b0(0.12), 45.7\u00b0(0.09), 48.2\u00b0(0.15), 49.2\u00b0(0.1), 55.3\u00b0(0.3), 63.6\u00b0(0.09), 67.2\u00b0(0.13), 68.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10006", "output": "5.86 6.94 7.46\n104 90 114\nBa 0.000 0.000 0.000\nBa 0.847 0.694 0.461\nBa 0.153 0.306 0.539\nY 0.311 0.623 0.126\nY 0.689 0.377 0.874\nCu 0.411 0.821 0.800\nCu 0.589 0.179 0.200\nPt 0.500 -0.000 0.500\nO 0.297 0.037 0.719\nO 0.667 0.334 0.550\nO 0.703 0.963 0.281\nO 0.087 0.632 0.873\nO 0.455 0.368 0.127\nO 0.913 0.368 0.127\nO 0.545 0.632 0.873\nO 0.333 0.666 0.450\nO 0.740 0.037 0.719\nO 0.260 0.963 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As3N.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.13), 24.6\u00b0(0.36), 28.2\u00b0(0.97), 31.4\u00b0(0.96), 32.9\u00b0(1.0), 36.4\u00b0(0.12), 37.2\u00b0(0.4), 39.6\u00b0(0.12), 42.0\u00b0(0.35), 43.5\u00b0(0.37), 46.2\u00b0(0.53), 46.9\u00b0(0.2), 48.7\u00b0(0.16), 49.9\u00b0(0.24), 50.2\u00b0(0.17), 56.5\u00b0(0.16), 58.7\u00b0(0.12), 59.6\u00b0(0.15), 60.7\u00b0(0.16), 65.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115424", "output": "4.62 2.85 7.85\n87 73 126\nAs 0.070 -0.262 0.052\nAs 0.428 0.115 0.447\nAs 0.735 0.400 0.682\nN 0.253 0.407 0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeOsPb.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.14), 29.4\u00b0(0.84), 37.1\u00b0(0.25), 39.7\u00b0(1.0), 44.2\u00b0(0.06), 55.6\u00b0(0.32), 57.7\u00b0(0.2), 66.1\u00b0(0.18), 70.6\u00b0(0.16), 71.8\u00b0(0.11), 72.3\u00b0(0.35), 74.7\u00b0(0.18), 85.4\u00b0(0.07), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67250", "output": "5.35 5.35 5.35\n145 145 49\nBe 0.053 0.053 0.000\nOs 0.620 0.620 0.000\nPb 0.326 0.326 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Sn.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.07), 32.7\u00b0(0.07), 40.3\u00b0(1.0), 46.9\u00b0(0.5), 68.5\u00b0(0.31), 82.6\u00b0(0.36), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127020", "output": "3.87 3.87 3.87\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3O4F2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 35.9\u00b0(0.22), 40.7\u00b0(0.08), 41.2\u00b0(0.11), 53.6\u00b0(0.13), 54.2\u00b0(0.24), 56.1\u00b0(0.14), 62.4\u00b0(0.08), 68.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42803", "output": "5.48 5.51 7.22\n72 71 73\nV 0.500 0.500 -0.000\nV 0.196 0.137 0.858\nV 0.500 0.500 0.500\nV 0.158 0.132 0.337\nV 0.842 0.868 0.663\nV 0.804 0.863 0.142\nO 0.517 0.142 0.170\nO 0.796 0.207 0.498\nO 0.483 0.858 0.830\nO 0.603 0.607 0.198\nO 0.397 0.393 0.802\nO 0.067 0.056 0.137\nO 0.204 0.793 0.502\nO 0.933 0.944 0.863\nF 0.262 0.259 0.539\nF 0.876 0.467 0.827\nF 0.738 0.741 0.461\nF 0.124 0.533 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCoO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.24), 32.7\u00b0(1.0), 33.3\u00b0(1.0), 40.5\u00b0(0.22), 41.5\u00b0(0.07), 47.4\u00b0(0.57), 58.4\u00b0(0.22), 58.8\u00b0(0.36), 59.9\u00b0(0.18), 68.5\u00b0(0.15), 69.9\u00b0(0.16), 78.4\u00b0(0.14), 79.4\u00b0(0.15), 87.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106931", "output": "5.38 5.38 5.47\n90 120 118\nLa 0.500 0.750 0.250\nLa 0.500 0.250 0.750\nCo -0.000 0.000 -0.000\nCo -0.000 0.500 0.500\nO 0.945 0.194 0.694\nO 0.055 0.806 0.306\nO 0.500 0.750 0.805\nO 0.500 0.250 0.195\nO 0.055 0.306 0.249\nO 0.945 0.694 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGe2Pt2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.08), 26.9\u00b0(0.16), 28.5\u00b0(0.08), 29.9\u00b0(0.23), 33.8\u00b0(1.0), 40.8\u00b0(0.56), 46.6\u00b0(0.16), 50.3\u00b0(0.12), 54.0\u00b0(0.15), 59.1\u00b0(0.2), 66.8\u00b0(0.07), 69.9\u00b0(0.19), 78.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150847", "output": "4.42 4.43 9.95\n89 90 90\nNd 0.246 0.748 0.747\nNd 0.746 0.252 0.253\nGe 0.246 0.769 0.128\nGe 0.746 0.231 0.872\nGe 0.246 0.251 0.500\nGe 0.746 0.749 0.500\nPt 0.246 0.752 0.376\nPt 0.746 0.248 0.624\nPt 0.246 0.272 0.999\nPt 0.746 0.728 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Fe2Rh2O12.\nThe XRD pattern shows main peaks at: 19.6\u00b0(1.0), 20.6\u00b0(0.07), 34.3\u00b0(0.24), 36.7\u00b0(0.05), 39.8\u00b0(0.07), 42.0\u00b0(0.16), 45.2\u00b0(0.1), 46.7\u00b0(0.25), 53.5\u00b0(0.1), 55.2\u00b0(0.13), 63.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144095", "output": "6.26 6.26 6.26\n92 92 92\nCa 0.383 0.617 0.000\nCa 0.000 0.383 0.617\nCa 0.617 -0.000 0.383\nFe 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nRh 0.245 0.245 0.245\nRh 0.755 0.755 0.755\nO 0.340 0.245 0.553\nO 0.447 0.755 0.660\nO 0.755 0.660 0.447\nO 0.660 0.447 0.755\nO 0.254 0.938 0.160\nO 0.062 0.746 0.840\nO 0.160 0.254 0.938\nO 0.245 0.553 0.340\nO 0.746 0.840 0.062\nO 0.840 0.062 0.746\nO 0.938 0.160 0.254\nO 0.553 0.340 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb4Ga12Ag.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.07), 29.0\u00b0(0.43), 35.7\u00b0(1.0), 41.5\u00b0(0.71), 60.1\u00b0(0.36), 72.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140780", "output": "7.54 7.54 7.54\n109 109 109\nTb 0.500 0.500 0.500\nTb 0.000 0.000 0.500\nTb -0.000 0.500 -0.000\nTb 0.500 0.000 -0.000\nGa 0.305 0.305 0.000\nGa 0.695 -0.000 0.695\nGa 0.305 0.000 0.305\nGa -0.000 0.695 0.695\nGa 0.000 0.305 0.305\nGa 0.750 0.250 0.500\nGa 0.695 0.695 -0.000\nGa 0.750 0.500 0.250\nGa 0.250 0.500 0.750\nGa 0.500 0.250 0.750\nGa 0.500 0.750 0.250\nGa 0.250 0.750 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCrO2.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.06), 17.4\u00b0(0.06), 24.5\u00b0(0.09), 27.6\u00b0(0.42), 32.9\u00b0(0.09), 35.2\u00b0(0.69), 36.4\u00b0(0.19), 44.2\u00b0(1.0), 44.8\u00b0(0.08), 46.9\u00b0(0.13), 56.9\u00b0(0.29), 58.5\u00b0(0.28), 61.1\u00b0(0.06), 63.2\u00b0(0.08), 63.7\u00b0(0.15), 65.0\u00b0(0.13), 74.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9820", "output": "2.92 7.55 7.82\n83 89 90\nMg 0.750 0.962 0.170\nMg 0.250 0.038 0.830\nMg 0.250 0.317 0.064\nMg 0.750 0.683 0.936\nCr 0.250 0.809 0.562\nCr 0.250 0.601 0.281\nCr 0.750 0.399 0.719\nCr 0.750 0.191 0.438\nO 0.250 0.244 0.615\nO 0.250 0.517 0.840\nO 0.750 0.483 0.160\nO 0.750 0.756 0.385\nO 0.750 0.879 0.719\nO 0.250 0.831 0.044\nO 0.250 0.121 0.281\nO 0.750 0.169 0.956"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySiAg.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.18), 25.8\u00b0(0.19), 29.2\u00b0(0.1), 33.2\u00b0(1.0), 36.4\u00b0(0.66), 39.0\u00b0(0.51), 43.3\u00b0(0.23), 44.5\u00b0(0.1), 54.1\u00b0(0.14), 58.8\u00b0(0.3), 59.7\u00b0(0.26), 70.9\u00b0(0.18), 71.7\u00b0(0.12), 73.0\u00b0(0.1), 74.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90134", "output": "4.18 7.06 7.06\n119 90 90\nDy 0.500 0.583 0.000\nDy 0.500 0.417 0.417\nDy 0.500 0.000 0.583\nSi 0.000 0.333 0.667\nSi 0.000 0.667 0.333\nSi 0.500 -0.000 0.000\nAg 0.000 0.252 0.000\nAg 0.000 0.748 0.748\nAg 0.000 -0.000 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZrCuSe3.\nThe XRD pattern shows main peaks at: 12.2\u00b0(1.0), 28.9\u00b0(0.25), 29.4\u00b0(0.3), 30.2\u00b0(0.1), 30.7\u00b0(0.64), 34.3\u00b0(0.55), 35.1\u00b0(0.31), 37.3\u00b0(0.14), 41.3\u00b0(0.13), 42.7\u00b0(0.4), 46.0\u00b0(0.09), 46.5\u00b0(0.22), 47.3\u00b0(0.16), 53.6\u00b0(0.12), 54.1\u00b0(0.21), 55.7\u00b0(0.07), 57.1\u00b0(0.11), 59.6\u00b0(0.12), 63.9\u00b0(0.06), 73.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96184", "output": "3.90 7.52 10.23\n90 90 105\nK 0.749 0.497 0.750\nK 0.251 0.503 0.250\nZr 0.000 0.000 0.000\nZr 0.000 0.000 0.500\nCu 0.465 0.931 0.750\nCu 0.535 0.069 0.250\nSe 0.374 0.747 0.948\nSe 0.931 0.863 0.250\nSe 0.626 0.253 0.448\nSe 0.626 0.253 0.052\nSe 0.374 0.747 0.552\nSe 0.069 0.137 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Cr.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.09), 24.6\u00b0(0.13), 28.9\u00b0(0.06), 33.5\u00b0(0.23), 36.4\u00b0(0.26), 38.3\u00b0(1.0), 48.7\u00b0(0.05), 50.3\u00b0(0.13), 60.0\u00b0(0.15), 66.8\u00b0(0.17), 72.2\u00b0(0.17), 73.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99816", "output": "6.17 6.17 4.93\n90 90 120\nMg 0.171 0.342 0.250\nMg 0.171 0.829 0.250\nMg 0.658 0.829 0.250\nMg 0.342 0.171 0.750\nMg 0.829 0.171 0.750\nMg 0.829 0.658 0.750\nCr 0.667 0.333 0.250\nCr 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMoF3.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 41.9\u00b0(0.39), 52.0\u00b0(0.38), 60.8\u00b0(0.24), 68.9\u00b0(0.17), 76.6\u00b0(0.08), 84.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118300", "output": "4.31 4.31 4.31\n90 90 90\nRb 0.000 0.000 0.000\nMo 0.500 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnOF.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.6), 20.3\u00b0(0.1), 26.3\u00b0(1.0), 31.3\u00b0(0.18), 35.1\u00b0(0.07), 36.1\u00b0(0.07), 39.5\u00b0(0.11), 43.1\u00b0(0.06), 44.7\u00b0(0.07), 46.1\u00b0(0.24), 49.8\u00b0(0.15), 51.6\u00b0(0.07), 52.4\u00b0(0.1), 54.0\u00b0(0.07), 55.2\u00b0(0.06), 57.2\u00b0(0.12), 60.2\u00b0(0.11), 61.2\u00b0(0.06), 61.7\u00b0(0.07), 70.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48913", "output": "3.66 5.34 8.76\n90 90 90\nMn 0.750 0.859 0.907\nMn 0.250 0.641 0.407\nMn 0.750 0.359 0.593\nMn 0.250 0.141 0.093\nO 0.250 0.853 0.961\nO 0.750 0.647 0.461\nO 0.250 0.353 0.539\nO 0.750 0.147 0.039\nF 0.250 0.943 0.296\nF 0.750 0.557 0.796\nF 0.250 0.443 0.204\nF 0.750 0.057 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmInCu4.\nThe XRD pattern shows main peaks at: 34.8\u00b0(0.49), 41.1\u00b0(1.0), 43.0\u00b0(0.21), 62.5\u00b0(0.18), 66.7\u00b0(0.29), 73.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101640", "output": "5.15 5.15 5.15\n60 60 60\nSm 0.250 0.250 0.250\nIn 0.000 0.000 0.000\nCu 0.626 0.626 0.626\nCu 0.626 0.626 0.123\nCu 0.626 0.123 0.626\nCu 0.123 0.626 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbGaCu.\nThe XRD pattern shows main peaks at: 35.4\u00b0(0.4), 39.9\u00b0(0.87), 41.2\u00b0(0.13), 42.4\u00b0(1.0), 42.8\u00b0(0.88), 45.9\u00b0(0.13), 47.4\u00b0(0.13), 50.6\u00b0(0.11), 66.6\u00b0(0.3), 68.4\u00b0(0.2), 73.8\u00b0(0.28), 75.0\u00b0(0.21), 88.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140844", "output": "5.07 5.07 7.92\n90 90 120\nNb 0.334 0.666 0.181\nNb 0.665 0.335 0.315\nNb 0.665 0.335 0.685\nNb 0.334 0.666 0.819\nGa 0.829 0.171 0.000\nGa 0.170 0.342 0.500\nGa 0.658 0.830 0.500\nGa 0.171 0.829 0.500\nCu 0.001 0.999 0.249\nCu 0.001 0.999 0.751\nCu 0.830 0.658 0.000\nCu 0.342 0.170 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiS2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(1.0), 27.7\u00b0(0.39), 28.9\u00b0(0.37), 32.1\u00b0(0.62), 36.9\u00b0(0.35), 43.7\u00b0(0.28), 46.0\u00b0(0.51), 57.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8776", "output": "7.90 10.44 6.83\n29 54 40\nLi -0.000 -0.000 0.000\nLi 0.750 0.500 -0.000\nBi 0.250 0.500 0.000\nBi 0.500 0.000 -0.000\nS 0.505 0.500 0.490\nS 0.245 -0.000 0.510\nS 0.995 0.500 0.510\nS 0.755 0.000 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2TeO6.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.06), 22.1\u00b0(0.21), 28.1\u00b0(1.0), 34.5\u00b0(0.07), 35.8\u00b0(0.7), 40.2\u00b0(0.17), 41.2\u00b0(0.07), 45.1\u00b0(0.06), 46.3\u00b0(0.07), 54.9\u00b0(0.63), 58.1\u00b0(0.15), 65.8\u00b0(0.12), 70.2\u00b0(0.19), 84.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12636", "output": "4.49 4.49 9.07\n90 90 90\nFe 0.000 0.000 0.332\nFe 0.500 0.500 0.832\nFe 0.000 0.000 0.668\nFe 0.500 0.500 0.168\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nO 0.199 0.801 0.826\nO 0.817 0.183 0.500\nO 0.183 0.817 0.500\nO 0.317 0.317 0.000\nO 0.801 0.199 0.826\nO 0.699 0.699 0.326\nO 0.199 0.801 0.174\nO 0.301 0.301 0.326\nO 0.301 0.301 0.674\nO 0.699 0.699 0.674\nO 0.801 0.199 0.174\nO 0.683 0.683 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu2Cl.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.15), 26.2\u00b0(0.17), 31.2\u00b0(0.31), 33.9\u00b0(1.0), 38.0\u00b0(0.07), 42.9\u00b0(0.25), 51.0\u00b0(0.06), 54.0\u00b0(0.25), 57.3\u00b0(0.2), 62.3\u00b0(0.08), 71.3\u00b0(0.09), 72.9\u00b0(0.19), 81.2\u00b0(0.07), 89.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69296", "output": "4.21 4.21 5.73\n90 90 90\nBa 0.500 0.500 0.500\nCu 0.500 0.000 0.000\nCu 0.000 0.500 0.000\nCl 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdN.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.37), 34.5\u00b0(0.92), 47.1\u00b0(1.0), 61.9\u00b0(0.23), 64.6\u00b0(0.06), 70.8\u00b0(0.21), 72.8\u00b0(0.1), 75.4\u00b0(0.2), 81.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36364", "output": "3.00 3.00 2.88\n90 90 120\nPd 0.000 0.000 0.000\nN 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3Pt.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.1), 29.3\u00b0(0.44), 34.4\u00b0(0.18), 39.9\u00b0(0.23), 43.8\u00b0(0.23), 45.8\u00b0(1.0), 56.8\u00b0(0.09), 60.7\u00b0(0.14), 72.5\u00b0(0.15), 81.8\u00b0(0.16), 88.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41387", "output": "5.21 5.21 4.14\n89 90 120\nCo 0.158 0.316 0.250\nCo 0.684 0.842 0.250\nCo 0.158 0.842 0.250\nCo 0.842 0.684 0.750\nCo 0.316 0.158 0.750\nCo 0.842 0.158 0.750\nPt 0.333 0.667 0.750\nPt 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NbVO6.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 38.5\u00b0(0.12), 44.7\u00b0(0.31), 55.6\u00b0(0.37), 65.1\u00b0(0.19), 74.0\u00b0(0.17), 82.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150831", "output": "5.73 5.73 5.73\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nNb 0.500 0.500 0.500\nV 0.000 0.000 0.000\nO 0.754 0.246 0.754\nO 0.246 0.754 0.246\nO 0.754 0.246 0.246\nO 0.246 0.754 0.754\nO 0.246 0.246 0.754\nO 0.754 0.754 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAl2Ge2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.07), 29.0\u00b0(1.0), 30.0\u00b0(0.34), 32.8\u00b0(0.29), 39.6\u00b0(0.24), 42.9\u00b0(0.29), 50.8\u00b0(0.17), 52.6\u00b0(0.37), 54.2\u00b0(0.06), 62.3\u00b0(0.09), 71.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18804", "output": "4.22 4.22 7.39\n106 106 90\nBa 0.000 0.000 0.000\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500\nGe 0.636 0.636 0.271\nGe 0.364 0.364 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3F.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 34.0\u00b0(0.67), 48.8\u00b0(0.34), 58.0\u00b0(0.37), 60.9\u00b0(0.12), 71.5\u00b0(0.08), 79.2\u00b0(0.11), 81.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124011", "output": "3.73 3.73 9.18\n90 90 119\nPr 0.000 0.000 0.500\nPr 0.333 0.667 0.174\nPr 0.667 0.333 0.826\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoN.\nThe XRD pattern shows main peaks at: 31.6\u00b0(0.37), 36.0\u00b0(0.95), 48.6\u00b0(1.0), 64.7\u00b0(0.21), 65.9\u00b0(0.07), 73.8\u00b0(0.19), 76.4\u00b0(0.09), 77.4\u00b0(0.18), 85.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20807", "output": "5.76 5.76 5.67\n90 90 120\nMo 0.024 0.512 0.508\nMo 0.512 0.488 0.008\nMo 0.512 0.024 0.008\nMo 0.488 0.976 0.508\nMo 0.488 0.512 0.508\nMo 0.976 0.488 0.008\nMo 0.000 0.000 0.514\nMo 0.000 0.000 0.014\nN 0.667 0.833 0.252\nN 0.833 0.167 0.752\nN 0.833 0.667 0.752\nN 0.167 0.333 0.252\nN 0.167 0.833 0.252\nN 0.333 0.167 0.752\nN 0.333 0.667 0.781\nN 0.667 0.333 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YScGaCu.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.07), 37.2\u00b0(1.0), 53.7\u00b0(0.18), 67.2\u00b0(0.33), 79.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191182", "output": "4.83 4.83 4.83\n60 60 60\nY 0.750 0.750 0.750\nSc 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nGa 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2YTlCo2O7.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.09), 24.1\u00b0(0.11), 27.0\u00b0(0.34), 28.3\u00b0(0.08), 31.4\u00b0(1.0), 32.8\u00b0(0.66), 35.6\u00b0(0.18), 43.8\u00b0(0.21), 47.0\u00b0(0.22), 49.1\u00b0(0.17), 57.6\u00b0(0.31), 60.3\u00b0(0.1), 68.7\u00b0(0.1), 78.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143917", "output": "3.86 12.62 3.87\n90 89 90\nBa 0.500 0.207 0.508\nBa 0.500 0.793 0.508\nY 0.500 0.500 0.511\nTl -0.000 0.000 0.009\nCo 0.000 0.635 0.010\nCo 0.000 0.365 0.010\nO 0.500 -0.000 0.391\nO -0.000 0.208 0.006\nO -0.000 0.792 0.006\nO 0.500 0.388 0.011\nO 0.000 0.388 0.510\nO 0.000 0.612 0.510\nO 0.500 0.612 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgCl2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(1.0), 21.7\u00b0(0.46), 26.3\u00b0(0.45), 28.2\u00b0(0.13), 29.1\u00b0(0.11), 29.6\u00b0(0.74), 33.2\u00b0(0.52), 37.1\u00b0(0.25), 41.3\u00b0(0.18), 42.4\u00b0(0.26), 44.1\u00b0(0.21), 46.9\u00b0(0.28), 47.5\u00b0(0.13), 50.7\u00b0(0.08), 51.2\u00b0(0.13), 51.7\u00b0(0.09), 54.9\u00b0(0.12), 60.3\u00b0(0.16), 62.8\u00b0(0.07), 65.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4180", "output": "4.32 6.02 12.67\n90 90 90\nHg 0.533 0.750 0.626\nHg 0.033 0.250 0.874\nHg 0.467 0.250 0.374\nHg 0.967 0.750 0.126\nCl 0.300 0.750 0.982\nCl 0.800 0.250 0.518\nCl 0.700 0.250 0.018\nCl 0.200 0.750 0.482\nCl 0.636 0.750 0.271\nCl 0.136 0.250 0.229\nCl 0.364 0.250 0.729\nCl 0.864 0.750 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSb2.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 30.5\u00b0(0.73), 33.2\u00b0(0.52), 36.6\u00b0(0.07), 40.3\u00b0(0.17), 41.1\u00b0(0.52), 46.5\u00b0(0.38), 48.4\u00b0(0.41), 50.2\u00b0(0.06), 55.6\u00b0(0.08), 60.3\u00b0(0.1), 62.2\u00b0(0.13), 63.5\u00b0(0.06), 65.1\u00b0(0.19), 66.9\u00b0(0.08), 73.5\u00b0(0.1), 74.4\u00b0(0.16), 75.8\u00b0(0.14), 81.4\u00b0(0.11), 84.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93914", "output": "3.23 6.94 6.94\n90 90 90\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nSb 0.250 0.353 0.147\nSb 0.750 0.147 0.647\nSb 0.750 0.853 0.353\nSb 0.250 0.647 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNdHg2.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 48.5\u00b0(0.2), 60.4\u00b0(0.41), 71.0\u00b0(0.13), 80.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41353", "output": "5.31 5.31 5.31\n60 60 60\nYb 0.750 0.750 0.750\nNd 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSbS.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.24), 28.0\u00b0(0.22), 28.5\u00b0(0.25), 29.7\u00b0(0.51), 33.0\u00b0(1.0), 33.4\u00b0(0.58), 37.5\u00b0(0.21), 41.6\u00b0(0.15), 45.1\u00b0(0.51), 46.8\u00b0(0.1), 49.4\u00b0(0.22), 50.1\u00b0(0.28), 52.0\u00b0(0.16), 53.3\u00b0(0.16), 55.0\u00b0(0.1), 60.9\u00b0(0.2), 63.6\u00b0(0.08), 70.1\u00b0(0.09), 85.0\u00b0(0.09), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114910", "output": "3.69 5.19 6.27\n90 90 90\nCu 0.000 0.307 0.003\nCu 0.500 0.693 0.503\nSb 0.000 0.048 0.380\nSb 0.500 0.952 0.880\nS 0.500 0.566 0.125\nS 0.000 0.434 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGe12Pt4.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.51), 28.6\u00b0(1.0), 32.1\u00b0(0.85), 35.3\u00b0(0.23), 38.2\u00b0(0.05), 41.0\u00b0(0.16), 46.0\u00b0(0.79), 50.7\u00b0(0.86), 67.2\u00b0(0.21), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85641", "output": "7.63 7.63 7.63\n109 109 109\nBa 0.000 0.000 0.000\nGe 0.848 0.492 0.644\nGe 0.492 0.644 0.848\nGe 0.205 0.356 0.848\nGe 0.356 0.848 0.205\nGe 0.356 0.152 0.508\nGe 0.848 0.205 0.356\nGe 0.508 0.356 0.152\nGe 0.644 0.152 0.795\nGe 0.152 0.508 0.356\nGe 0.795 0.644 0.152\nGe 0.644 0.848 0.492\nGe 0.152 0.795 0.644\nPt 0.000 0.500 0.000\nPt 0.500 0.500 0.500\nPt 0.000 0.000 0.500\nPt 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TiAlSi2O9F.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.12), 27.5\u00b0(0.89), 30.0\u00b0(1.0), 31.4\u00b0(0.19), 34.6\u00b0(0.86), 39.7\u00b0(0.41), 43.0\u00b0(0.12), 44.0\u00b0(0.29), 52.2\u00b0(0.21), 53.4\u00b0(0.1), 54.2\u00b0(0.19), 56.0\u00b0(0.18), 56.5\u00b0(0.2), 59.2\u00b0(0.11), 59.7\u00b0(0.09), 61.8\u00b0(0.15), 62.3\u00b0(0.15), 65.5\u00b0(0.22), 66.1\u00b0(0.11), 74.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119846", "output": "5.40 5.46 7.08\n104 104 106\nCa 0.170 0.839 0.763\nCa 0.831 0.164 0.236\nTi 0.506 0.493 0.480\nAl 0.501 0.500 0.004\nSi 0.178 0.811 0.245\nSi 0.820 0.190 0.757\nO 0.602 0.195 0.884\nO 0.187 0.609 0.385\nO 0.394 0.807 0.115\nO 0.815 0.391 0.617\nO 0.249 0.120 0.409\nO 0.128 0.261 0.916\nO 0.747 0.878 0.601\nO 0.872 0.741 0.083\nO 0.573 0.432 0.247\nF 0.425 0.568 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgIn2Se4.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.17), 20.0\u00b0(0.29), 25.4\u00b0(1.0), 26.6\u00b0(0.17), 27.4\u00b0(0.13), 29.6\u00b0(0.14), 30.9\u00b0(0.28), 33.6\u00b0(0.07), 35.3\u00b0(0.45), 38.7\u00b0(0.23), 44.1\u00b0(0.69), 48.9\u00b0(0.15), 51.6\u00b0(0.15), 57.7\u00b0(0.11), 81.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102195", "output": "13.54 13.54 13.54\n17 17 17\nMg 0.000 0.000 0.000\nIn 0.764 0.764 0.764\nIn 0.236 0.236 0.236\nSe 0.872 0.872 0.872\nSe 0.700 0.700 0.700\nSe 0.128 0.128 0.128\nSe 0.300 0.300 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSbAs.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.1), 28.5\u00b0(1.0), 40.8\u00b0(0.84), 50.5\u00b0(0.27), 59.0\u00b0(0.14), 66.8\u00b0(0.32), 74.2\u00b0(0.28), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75565", "output": "4.43 4.43 4.43\n60 60 60\nBe 0.750 0.750 0.750\nSb 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMn6Sn6.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.06), 29.9\u00b0(0.11), 32.8\u00b0(1.0), 35.5\u00b0(0.43), 38.1\u00b0(0.24), 38.6\u00b0(0.86), 40.2\u00b0(0.23), 43.3\u00b0(0.41), 44.9\u00b0(0.22), 49.1\u00b0(0.16), 52.8\u00b0(0.15), 58.6\u00b0(0.18), 60.3\u00b0(0.19), 62.4\u00b0(0.19), 68.8\u00b0(0.27), 79.9\u00b0(0.08), 82.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12340", "output": "5.46 5.46 8.97\n90 90 119\nTb 0.000 0.000 0.000\nMn -0.000 0.500 0.752\nMn 0.500 -0.000 0.752\nMn 0.500 0.500 0.752\nMn -0.000 0.500 0.248\nMn 0.500 -0.000 0.248\nMn 0.500 0.500 0.248\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nSn 0.333 0.667 0.500\nSn 0.667 0.333 0.500\nSn 0.000 0.000 0.667\nSn 0.000 0.000 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoPO4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.39), 21.6\u00b0(0.26), 24.4\u00b0(0.32), 26.2\u00b0(0.21), 32.5\u00b0(0.4), 35.5\u00b0(1.0), 36.6\u00b0(0.46), 44.0\u00b0(0.12), 44.4\u00b0(0.22), 49.9\u00b0(0.24), 51.0\u00b0(0.06), 53.9\u00b0(0.15), 60.0\u00b0(0.12), 60.7\u00b0(0.13), 61.1\u00b0(0.11), 64.3\u00b0(0.31), 66.9\u00b0(0.08), 68.1\u00b0(0.09), 70.9\u00b0(0.05), 73.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13168", "output": "4.95 4.95 6.07\n90 90 67\nLi 0.331 0.331 0.750\nLi 0.669 0.669 0.250\nCo 0.000 0.000 0.500\nCo 0.000 0.000 0.000\nP 0.351 0.351 0.250\nP 0.649 0.649 0.750\nO 0.244 0.695 0.250\nO 0.756 0.305 0.750\nO 0.246 0.246 0.458\nO 0.754 0.754 0.958\nO 0.246 0.246 0.042\nO 0.695 0.244 0.250\nO 0.754 0.754 0.542\nO 0.305 0.756 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.5\u00b0(0.11), 39.1\u00b0(0.45), 45.1\u00b0(0.07), 49.2\u00b0(0.36), 59.1\u00b0(0.11), 64.8\u00b0(0.08), 66.5\u00b0(0.12), 69.8\u00b0(0.13), 77.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30623", "output": "5.02 5.02 5.02\n32 32 32\nFe 0.000 0.000 0.000\nO 0.599 0.599 0.599\nO 0.401 0.401 0.401"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn2Ir.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.5), 39.5\u00b0(1.0), 46.7\u00b0(0.24), 57.2\u00b0(0.17), 62.8\u00b0(0.08), 71.7\u00b0(0.38), 85.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20572", "output": "4.56 4.56 4.56\n60 60 60\nSn 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2AlGe6.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.12), 26.7\u00b0(0.15), 32.2\u00b0(1.0), 32.9\u00b0(0.24), 34.2\u00b0(0.22), 36.6\u00b0(0.3), 41.6\u00b0(0.27), 42.7\u00b0(0.23), 44.3\u00b0(0.08), 55.0\u00b0(0.09), 61.2\u00b0(0.15), 62.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178017", "output": "6.06 6.06 10.70\n98 98 91\nCe 0.839 0.335 0.337\nCe 0.335 0.839 0.337\nCe 0.161 0.665 0.663\nCe 0.665 0.161 0.663\nAl 0.802 0.802 0.201\nAl 0.198 0.198 0.799\nGe 0.148 0.148 0.560\nGe 0.852 0.852 0.440\nGe 0.365 0.365 0.413\nGe 0.635 0.635 0.587\nGe 0.066 0.495 0.116\nGe 0.495 0.066 0.116\nGe 0.934 0.505 0.884\nGe 0.505 0.934 0.884\nGe 0.068 0.068 0.116\nGe 0.932 0.932 0.884\nGe 0.493 0.493 0.117\nGe 0.507 0.507 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc3H.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.31), 30.3\u00b0(0.15), 43.4\u00b0(1.0), 51.4\u00b0(0.13), 63.1\u00b0(0.17), 69.5\u00b0(0.05), 79.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79393", "output": "4.17 4.17 4.17\n60 60 60\nTc 0.000 0.000 0.000\nTc 0.500 0.500 0.500\nTc 0.250 0.250 0.250\nH 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3In2Ga4.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.07), 22.1\u00b0(0.19), 25.1\u00b0(0.33), 38.7\u00b0(1.0), 46.7\u00b0(0.06), 70.1\u00b0(0.16), 83.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145451", "output": "4.65 4.65 22.46\n90 90 120\nCa 0.000 0.000 0.257\nCa 0.000 0.000 0.588\nCa 0.000 0.000 0.917\nCa 0.000 0.000 0.078\nCa 0.000 0.000 0.418\nCa 0.000 0.000 0.748\nIn 0.333 0.667 0.149\nIn 0.667 0.333 0.845\nIn 0.667 0.333 0.187\nIn 0.667 0.333 0.515\nGa 0.667 0.333 0.653\nGa 0.333 0.667 0.482\nGa 0.333 0.667 0.812\nGa 0.333 0.667 0.012\nGa 0.333 0.667 0.353\nGa 0.333 0.667 0.682\nGa 0.667 0.333 0.323\nGa 0.667 0.333 0.982"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAu4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.06), 26.0\u00b0(0.1), 27.3\u00b0(0.06), 38.1\u00b0(1.0), 43.8\u00b0(0.34), 45.0\u00b0(0.17), 63.7\u00b0(0.11), 64.6\u00b0(0.22), 76.7\u00b0(0.28), 78.4\u00b0(0.13), 81.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92669", "output": "4.03 5.04 5.04\n80 66 66\nV 0.000 0.000 0.000\nAu 0.603 0.602 0.191\nAu 0.397 0.398 0.809\nAu 0.206 0.191 0.398\nAu 0.794 0.809 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCoC2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.37), 24.5\u00b0(0.39), 28.2\u00b0(0.29), 31.4\u00b0(1.0), 33.1\u00b0(0.28), 33.9\u00b0(0.69), 35.4\u00b0(0.65), 36.7\u00b0(0.88), 37.6\u00b0(0.36), 41.1\u00b0(0.22), 47.8\u00b0(0.44), 50.2\u00b0(0.17), 51.7\u00b0(0.13), 52.4\u00b0(0.23), 54.7\u00b0(0.12), 56.1\u00b0(0.19), 64.5\u00b0(0.21), 65.8\u00b0(0.16), 68.0\u00b0(0.15), 69.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56768", "output": "3.83 3.83 7.44\n98 98 90\nPr 0.076 0.926 0.497\nPr 0.926 0.076 0.997\nCo 0.370 0.515 0.805\nCo 0.515 0.370 0.305\nC 0.850 0.491 0.724\nC 0.442 0.595 0.073\nC 0.595 0.442 0.573\nC 0.491 0.850 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTlO2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 32.3\u00b0(0.72), 34.1\u00b0(0.24), 37.1\u00b0(0.44), 38.4\u00b0(0.21), 42.8\u00b0(0.3), 52.3\u00b0(0.1), 53.4\u00b0(0.16), 54.4\u00b0(0.29), 63.8\u00b0(0.2), 65.6\u00b0(0.11), 67.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92219", "output": "6.86 8.99 5.81\n29 53 40\nNa 0.250 0.500 0.000\nNa 0.500 0.000 0.000\nTl 0.000 0.000 0.000\nTl 0.750 0.500 0.000\nO 0.518 0.500 0.465\nO 0.232 -0.000 0.535\nO 0.982 0.500 0.535\nO 0.768 0.000 0.465"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFeGe.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.67), 31.5\u00b0(0.13), 38.4\u00b0(0.21), 41.6\u00b0(1.0), 48.0\u00b0(0.19), 50.4\u00b0(0.56), 63.1\u00b0(0.1), 69.4\u00b0(0.17), 71.6\u00b0(0.07), 78.7\u00b0(0.15), 84.3\u00b0(0.12), 88.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67300", "output": "2.71 2.71 5.68\n90 90 119\nBe 0.000 0.000 0.970\nFe 0.667 0.333 0.682\nGe 0.333 0.667 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2Co.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.15), 28.8\u00b0(0.84), 37.4\u00b0(0.09), 44.6\u00b0(1.0), 47.8\u00b0(0.16), 53.9\u00b0(0.21), 62.2\u00b0(0.21), 67.4\u00b0(0.07), 72.4\u00b0(0.1), 74.9\u00b0(0.15), 79.8\u00b0(0.06), 86.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74828", "output": "4.50 4.50 4.50\n135 135 64\nMg 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGa5Co.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.09), 32.7\u00b0(0.4), 39.6\u00b0(0.17), 40.1\u00b0(1.0), 42.8\u00b0(0.57), 50.4\u00b0(0.07), 59.7\u00b0(0.22), 62.2\u00b0(0.18), 72.1\u00b0(0.07), 76.6\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35527", "output": "4.22 4.22 6.83\n90 90 90\nY 0.000 0.000 0.000\nGa 0.000 0.500 0.311\nGa 0.000 0.500 0.689\nGa 0.500 0.000 0.311\nGa 0.500 0.000 0.689\nGa 0.500 0.500 0.000\nCo 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDyCl4.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 17.6\u00b0(0.4), 18.6\u00b0(0.44), 21.1\u00b0(0.33), 21.6\u00b0(0.17), 22.0\u00b0(0.48), 24.5\u00b0(0.22), 24.9\u00b0(0.15), 27.2\u00b0(0.16), 30.4\u00b0(0.2), 31.3\u00b0(0.27), 31.6\u00b0(0.32), 32.9\u00b0(0.17), 35.5\u00b0(0.2), 37.8\u00b0(0.31), 38.4\u00b0(0.34), 38.9\u00b0(0.14), 42.0\u00b0(0.2), 42.9\u00b0(0.14), 49.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170124", "output": "6.51 6.65 6.93\n89 88 79\nNa 0.226 0.189 0.543\nNa 0.774 0.811 0.457\nDy 0.789 0.300 0.057\nDy 0.211 0.700 0.943\nCl 0.606 0.221 0.377\nCl 0.394 0.779 0.623\nCl 0.091 -0.001 0.212\nCl 0.909 0.001 0.788\nCl 0.056 0.500 0.248\nCl 0.944 0.500 0.752\nCl 0.575 0.697 0.114\nCl 0.425 0.303 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2Tl.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.08), 29.5\u00b0(1.0), 32.9\u00b0(0.44), 36.7\u00b0(0.58), 51.0\u00b0(0.24), 52.8\u00b0(0.09), 55.8\u00b0(0.24), 58.5\u00b0(0.27), 66.7\u00b0(0.17), 68.6\u00b0(0.07), 71.5\u00b0(0.14), 73.3\u00b0(0.06), 81.2\u00b0(0.09), 81.7\u00b0(0.06), 83.1\u00b0(0.05), 85.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93770", "output": "6.27 6.31 6.31\n75 60 60\nTh 0.348 0.500 0.804\nTh 0.652 0.500 0.196\nTh 0.848 0.804 0.500\nTh 0.152 0.196 0.500\nTl 0.750 0.000 0.000\nTl 0.250 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2CuPt.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.1), 36.7\u00b0(1.0), 52.9\u00b0(0.17), 66.1\u00b0(0.35), 78.0\u00b0(0.1), 89.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168485", "output": "4.90 4.90 4.90\n60 60 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 -0.000\nCu 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNa3.\nThe XRD pattern shows main peaks at: 16.6\u00b0(1.0), 23.6\u00b0(0.79), 28.9\u00b0(0.9), 33.5\u00b0(0.46), 37.6\u00b0(0.48), 41.4\u00b0(0.41), 48.2\u00b0(0.36), 51.3\u00b0(0.28), 54.3\u00b0(0.19), 57.2\u00b0(0.43), 60.0\u00b0(0.12), 62.7\u00b0(0.13), 65.4\u00b0(0.2), 70.5\u00b0(0.06), 73.0\u00b0(0.16), 75.5\u00b0(0.11), 78.0\u00b0(0.15), 80.4\u00b0(0.15), 82.8\u00b0(0.12), 85.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100610", "output": "5.34 5.34 5.34\n90 90 90\nYb 0.000 0.000 0.000\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrRh.\nThe XRD pattern shows main peaks at: 38.7\u00b0(1.0), 55.8\u00b0(0.16), 70.0\u00b0(0.34), 82.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8024", "output": "3.29 3.29 3.29\n90 90 90\nZr 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBe2Fe.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.96), 25.5\u00b0(0.47), 34.9\u00b0(0.43), 36.3\u00b0(0.62), 43.7\u00b0(1.0), 48.0\u00b0(0.19), 52.3\u00b0(0.26), 55.1\u00b0(0.13), 58.1\u00b0(0.35), 59.1\u00b0(0.1), 61.6\u00b0(0.26), 64.5\u00b0(0.15), 73.7\u00b0(0.21), 77.2\u00b0(0.09), 79.5\u00b0(0.08), 82.0\u00b0(0.13), 86.5\u00b0(0.13), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70105", "output": "3.50 3.50 3.79\n90 90 90\nTa 0.000 0.000 0.500\nBe 0.000 0.500 0.000\nBe 0.500 0.000 0.000\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAlH.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.68), 24.9\u00b0(0.43), 25.3\u00b0(1.0), 28.3\u00b0(0.39), 35.8\u00b0(0.7), 37.8\u00b0(0.08), 38.3\u00b0(0.19), 44.4\u00b0(0.34), 46.0\u00b0(0.17), 51.9\u00b0(0.12), 53.2\u00b0(0.11), 57.9\u00b0(0.13), 58.6\u00b0(0.23), 60.2\u00b0(0.1), 64.2\u00b0(0.1), 64.7\u00b0(0.24), 71.9\u00b0(0.09), 81.5\u00b0(0.1), 82.0\u00b0(0.08), 87.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139242", "output": "3.52 3.52 7.14\n90 90 90\nSr 0.000 0.000 0.693\nAl 0.000 0.000 0.248\nH 0.000 0.000 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnNi2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.27), 31.6\u00b0(0.09), 45.2\u00b0(1.0), 53.6\u00b0(0.08), 65.9\u00b0(0.16), 83.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108881", "output": "4.01 4.01 4.01\n59 60 59\nLi 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTl2Hg2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.12), 25.7\u00b0(0.05), 28.8\u00b0(0.32), 29.4\u00b0(0.07), 29.9\u00b0(1.0), 31.0\u00b0(0.07), 32.7\u00b0(0.09), 33.7\u00b0(0.06), 34.7\u00b0(0.67), 36.7\u00b0(0.08), 38.0\u00b0(0.29), 40.7\u00b0(0.21), 44.5\u00b0(0.09), 48.4\u00b0(0.06), 49.9\u00b0(0.23), 51.3\u00b0(0.06), 57.6\u00b0(0.09), 59.2\u00b0(0.15), 64.3\u00b0(0.07), 83.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14244", "output": "10.96 10.96 5.18\n90 90 90\nBa 0.852 0.148 0.000\nBa 0.648 0.648 0.500\nBa 0.352 0.352 0.500\nBa 0.148 0.852 0.000\nTl 0.141 0.471 0.000\nTl 0.971 0.359 0.500\nTl 0.859 0.529 0.000\nTl 0.029 0.641 0.500\nTl 0.641 0.029 0.500\nTl 0.471 0.141 0.000\nTl 0.529 0.859 0.000\nTl 0.359 0.971 0.500\nHg 0.905 0.905 0.500\nHg 0.813 0.813 0.000\nHg 0.313 0.687 0.500\nHg 0.687 0.313 0.500\nHg 0.187 0.187 0.000\nHg 0.405 0.595 0.000\nHg 0.095 0.095 0.500\nHg 0.595 0.405 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaRu2Rh.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.05), 32.5\u00b0(0.05), 40.1\u00b0(1.0), 46.8\u00b0(0.29), 68.0\u00b0(0.21), 81.7\u00b0(0.12), 82.2\u00b0(0.24), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194557", "output": "3.91 3.89 3.89\n90 90 90\nRu 0.000 -0.000 -0.000\nRu 0.000 0.500 0.500\nRh 0.500 -0.000 0.500\nTa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2P.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.43), 33.0\u00b0(1.0), 40.9\u00b0(0.72), 43.9\u00b0(0.81), 49.7\u00b0(0.13), 53.2\u00b0(0.08), 59.2\u00b0(0.23), 66.3\u00b0(0.19), 69.5\u00b0(0.2), 75.5\u00b0(0.09), 76.5\u00b0(0.3), 80.9\u00b0(0.11), 88.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71505", "output": "3.12 3.12 5.50\n90 90 90\nMg 0.000 0.000 0.494\nBe 0.000 0.000 0.992\nBe 0.500 0.500 0.195\nP 0.500 0.500 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg4BeNi.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.27), 23.2\u00b0(0.26), 33.1\u00b0(0.34), 39.0\u00b0(1.0), 40.8\u00b0(0.33), 52.1\u00b0(0.06), 53.5\u00b0(0.11), 59.1\u00b0(0.11), 63.1\u00b0(0.3), 69.4\u00b0(0.19), 82.6\u00b0(0.09), 83.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65024", "output": "5.41 5.41 5.41\n60 60 60\nMg 0.126 0.625 0.625\nMg 0.625 0.625 0.625\nMg 0.625 0.126 0.625\nMg 0.625 0.625 0.126\nBe 0.000 0.000 0.000\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSbN.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.08), 23.2\u00b0(1.0), 24.0\u00b0(0.29), 33.0\u00b0(0.41), 33.6\u00b0(0.52), 41.2\u00b0(0.3), 43.5\u00b0(0.11), 47.4\u00b0(0.14), 49.9\u00b0(0.07), 53.4\u00b0(0.2), 53.8\u00b0(0.13), 54.9\u00b0(0.1), 59.3\u00b0(0.2), 60.4\u00b0(0.08), 66.3\u00b0(0.06), 75.4\u00b0(0.08), 78.9\u00b0(0.06), 83.9\u00b0(0.08), 86.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135489", "output": "3.84 3.84 7.43\n90 90 90\nSr 0.000 0.000 0.701\nSb 0.000 0.000 0.259\nN 0.000 0.000 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbZn.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.12), 29.3\u00b0(0.37), 35.4\u00b0(1.0), 39.5\u00b0(0.15), 49.9\u00b0(0.17), 52.0\u00b0(0.19), 56.0\u00b0(0.05), 64.4\u00b0(0.15), 67.2\u00b0(0.18), 69.0\u00b0(0.13), 74.9\u00b0(0.05), 87.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126785", "output": "3.52 3.52 4.57\n90 90 120\nTb 0.667 0.333 0.750\nZn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2N.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 42.4\u00b0(0.46), 45.2\u00b0(0.16), 61.5\u00b0(0.14), 63.7\u00b0(0.23), 74.2\u00b0(0.26), 78.3\u00b0(0.08), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18477", "output": "4.27 4.27 5.02\n115 115 90\nMo 0.363 0.113 0.725\nMo 0.113 0.363 0.225\nMo 0.887 0.637 0.775\nMo 0.637 0.887 0.275\nN 0.625 0.375 0.250\nN 0.375 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.93), 21.3\u00b0(0.42), 24.5\u00b0(0.74), 28.6\u00b0(1.0), 30.7\u00b0(0.37), 31.7\u00b0(0.05), 39.3\u00b0(0.09), 42.0\u00b0(0.64), 43.7\u00b0(0.2), 47.7\u00b0(0.12), 50.0\u00b0(0.19), 55.5\u00b0(0.2), 56.9\u00b0(0.22), 68.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141856", "output": "4.68 4.48 12.35\n68 90 90\nV 0.707 0.301 0.677\nV 0.207 0.699 0.823\nV 0.793 0.301 0.177\nV 0.293 0.699 0.323\nO 0.948 0.960 0.805\nO 0.448 0.040 0.695\nO 0.552 0.960 0.305\nO 0.052 0.040 0.195\nF 0.581 0.654 0.574\nF 0.581 0.433 0.798\nF 0.081 0.567 0.702\nF 0.081 0.346 0.926\nF 0.919 0.654 0.074\nF 0.936 0.208 0.582\nF 0.419 0.567 0.202\nF 0.419 0.346 0.426\nF 0.064 0.792 0.418\nF 0.436 0.792 0.918\nF 0.919 0.433 0.298\nF 0.564 0.208 0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NaIn.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.12), 20.5\u00b0(0.12), 29.1\u00b0(1.0), 34.3\u00b0(0.07), 41.7\u00b0(0.21), 46.9\u00b0(0.05), 51.7\u00b0(0.42), 60.4\u00b0(0.13), 68.5\u00b0(0.18), 83.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161163", "output": "6.13 6.13 6.13\n60 60 60\nBa 0.000 0.000 0.000\nBa 0.500 0.500 0.500\nNa 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoH2O2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.87), 32.9\u00b0(0.33), 38.5\u00b0(1.0), 52.2\u00b0(0.45), 58.7\u00b0(0.25), 62.5\u00b0(0.18), 72.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147642", "output": "3.15 5.45 9.67\n106 80 90\nCo 0.187 0.750 0.500\nCo 0.938 0.000 0.000\nCo 0.687 0.250 0.500\nCo 0.437 0.500 -0.000\nH 0.077 0.194 0.722\nH 0.327 0.944 0.222\nH 0.826 0.444 0.222\nH 0.575 0.694 0.722\nH 0.799 0.806 0.278\nH 0.047 0.556 0.778\nH 0.298 0.306 0.278\nH 0.549 0.056 0.778\nO 0.380 0.891 0.115\nO 0.245 0.359 0.385\nO 0.994 0.609 0.885\nO 0.745 0.859 0.385\nO 0.495 0.109 0.885\nO 0.879 0.391 0.115\nO 0.629 0.641 0.615\nO 0.130 0.141 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CrRu.\nThe XRD pattern shows main peaks at: 31.9\u00b0(0.06), 40.6\u00b0(1.0), 58.5\u00b0(0.07), 59.1\u00b0(0.14), 74.1\u00b0(0.27), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188999", "output": "3.13 3.13 6.31\n90 90 90\nRu 0.500 0.500 0.500\nNb -0.000 0.000 0.761\nNb 0.000 -0.000 0.239\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTlF.\nThe XRD pattern shows main peaks at: 11.7\u00b0(1.0), 23.4\u00b0(0.33), 27.8\u00b0(0.65), 30.3\u00b0(0.46), 35.5\u00b0(0.13), 36.7\u00b0(0.46), 39.8\u00b0(0.24), 41.6\u00b0(0.21), 45.7\u00b0(0.25), 46.7\u00b0(0.22), 54.3\u00b0(0.15), 56.3\u00b0(0.13), 57.5\u00b0(0.09), 62.9\u00b0(0.09), 64.0\u00b0(0.09), 65.0\u00b0(0.11), 66.3\u00b0(0.1), 70.2\u00b0(0.13), 76.3\u00b0(0.11), 84.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134779", "output": "3.21 3.21 7.59\n90 90 90\nMg 0.000 0.000 0.472\nTl 0.000 0.000 -0.089\nF 0.000 0.000 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeI2.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.17), 21.1\u00b0(1.0), 22.5\u00b0(0.26), 25.2\u00b0(0.1), 31.1\u00b0(0.29), 32.1\u00b0(0.71), 33.1\u00b0(0.1), 38.7\u00b0(0.77), 43.0\u00b0(0.15), 45.8\u00b0(0.13), 46.3\u00b0(0.12), 49.1\u00b0(0.1), 50.9\u00b0(0.18), 51.4\u00b0(0.18), 54.7\u00b0(0.3), 64.6\u00b0(0.09), 71.2\u00b0(0.12), 76.0\u00b0(0.17), 79.9\u00b0(0.1), 83.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135160", "output": "3.96 4.20 7.85\n90 90 90\nSe 0.467 0.000 0.000\nI -0.033 0.000 0.742\nI -0.033 0.000 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMnRh2.\nThe XRD pattern shows main peaks at: 40.2\u00b0(1.0), 58.2\u00b0(0.17), 73.1\u00b0(0.33), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111307", "output": "4.48 4.48 4.48\n59 59 60\nZr 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAlPdPt.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.12), 28.7\u00b0(0.61), 41.0\u00b0(1.0), 50.8\u00b0(0.18), 59.4\u00b0(0.15), 67.2\u00b0(0.23), 74.7\u00b0(0.31), 88.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192624", "output": "4.40 4.40 4.40\n60 60 60\nMg 0.000 0.000 0.000\nPd 0.750 0.750 0.750\nPt 0.250 0.250 0.250\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiP2WO7.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.78), 17.3\u00b0(0.83), 20.2\u00b0(0.23), 21.0\u00b0(0.44), 23.9\u00b0(0.34), 24.3\u00b0(0.38), 28.9\u00b0(1.0), 29.5\u00b0(0.37), 30.2\u00b0(0.57), 34.4\u00b0(0.33), 35.0\u00b0(0.21), 42.0\u00b0(0.27), 42.8\u00b0(0.12), 43.2\u00b0(0.21), 43.7\u00b0(0.26), 47.4\u00b0(0.1), 47.9\u00b0(0.1), 48.9\u00b0(0.1), 49.8\u00b0(0.1), 57.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48183", "output": "4.52 5.34 5.45\n103 98 97\nLi 0.243 0.721 0.941\nP 0.691 0.605 0.412\nP 0.869 0.192 0.995\nW 0.272 0.065 0.539\nO 0.988 0.749 0.598\nO 0.528 0.412 0.528\nO 0.489 0.785 0.312\nO 0.064 0.294 0.819\nO 0.560 0.022 0.862\nO 0.798 0.463 0.155\nO 0.037 0.049 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCr.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.17), 38.6\u00b0(1.0), 55.7\u00b0(0.14), 69.8\u00b0(0.27), 82.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39152", "output": "3.30 3.30 3.30\n90 90 90\nMg 0.000 0.000 0.500\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiBPt.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.47), 34.8\u00b0(1.0), 50.1\u00b0(0.83), 59.5\u00b0(0.25), 62.5\u00b0(0.23), 73.5\u00b0(0.12), 81.4\u00b0(0.1), 84.0\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156393", "output": "3.64 3.64 3.64\n60 60 60\nNi 0.250 0.250 0.250\nB 0.000 0.000 0.000\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2ZnIn.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.09), 35.0\u00b0(1.0), 50.4\u00b0(0.17), 62.8\u00b0(0.36), 74.0\u00b0(0.11), 84.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42050", "output": "5.12 5.12 5.12\n60 60 60\nEr 0.000 0.000 0.000\nEr 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmB2Ir3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.24), 33.9\u00b0(0.58), 37.8\u00b0(1.0), 43.5\u00b0(0.33), 47.7\u00b0(0.36), 58.1\u00b0(0.11), 59.0\u00b0(0.24), 65.8\u00b0(0.09), 68.2\u00b0(0.2), 71.4\u00b0(0.33), 75.3\u00b0(0.06), 80.7\u00b0(0.12), 87.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93384", "output": "3.18 5.50 5.50\n119 90 90\nSm 0.500 0.500 0.500\nB 0.500 0.833 0.167\nB 0.500 0.167 0.833\nIr 0.000 0.000 0.000\nIr 0.000 0.000 0.500\nIr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgInO3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.89), 30.9\u00b0(1.0), 44.3\u00b0(0.43), 49.9\u00b0(0.37), 55.0\u00b0(0.41), 64.5\u00b0(0.24), 68.9\u00b0(0.17), 73.2\u00b0(0.18), 81.6\u00b0(0.08), 85.7\u00b0(0.07), 89.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139227", "output": "4.09 4.09 4.09\n90 90 90\nMg 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl9Co2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.07), 22.5\u00b0(0.98), 32.1\u00b0(1.0), 34.8\u00b0(0.66), 39.5\u00b0(0.05), 41.8\u00b0(0.23), 45.9\u00b0(0.98), 46.3\u00b0(0.33), 51.8\u00b0(0.43), 53.5\u00b0(0.05), 62.1\u00b0(0.13), 67.2\u00b0(0.32), 76.8\u00b0(0.05), 80.8\u00b0(0.11), 85.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22284", "output": "7.91 7.91 3.92\n90 90 120\nSr 0.000 0.000 0.000\nAl 0.500 0.500 0.000\nAl 0.500 -0.000 0.000\nAl 0.000 0.500 0.000\nAl 0.213 0.787 0.500\nAl 0.787 0.573 0.500\nAl 0.427 0.213 0.500\nAl 0.573 0.787 0.500\nAl 0.213 0.427 0.500\nAl 0.787 0.213 0.500\nCo 0.333 0.667 0.000\nCo 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2In.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.09), 32.9\u00b0(0.99), 33.3\u00b0(1.0), 43.1\u00b0(0.16), 47.5\u00b0(0.3), 54.7\u00b0(0.09), 59.3\u00b0(0.34), 65.6\u00b0(0.3), 70.0\u00b0(0.11), 79.6\u00b0(0.14), 85.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18036", "output": "5.37 5.37 6.71\n90 90 120\nY 0.000 0.000 0.000\nY 0.000 0.000 0.500\nY 0.333 0.667 0.250\nY 0.667 0.333 0.750\nIn 0.333 0.667 0.750\nIn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2SeS2.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.1\u00b0(0.3), 12.8\u00b0(0.06), 31.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28741", "output": "3.31 3.31 34.54\n90 90 120\nTe 0.333 0.667 0.716\nTe 0.333 0.667 0.605\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.465\nMo 0.667 0.333 0.281\nMo 0.667 0.333 0.660\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.232\nS 0.667 0.333 0.053\nS 0.667 0.333 0.421\nS 0.667 0.333 0.141\nS 0.667 0.333 0.509"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Si3Ag.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.06), 16.0\u00b0(0.15), 20.7\u00b0(0.21), 21.3\u00b0(0.1), 23.7\u00b0(0.32), 29.8\u00b0(0.08), 32.4\u00b0(1.0), 42.1\u00b0(0.19), 43.4\u00b0(0.47), 55.1\u00b0(0.19), 62.0\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25562", "output": "5.99 5.99 8.35\n110 110 91\nCa 0.750 0.250 0.500\nCa 0.248 0.752 0.000\nCa 0.250 0.750 0.500\nCa 0.752 0.248 -0.000\nSi 0.325 0.325 0.162\nSi 0.163 0.163 0.838\nSi 0.675 0.675 0.838\nSi 0.837 0.837 0.162\nSi 0.162 0.162 0.324\nSi 0.838 0.838 0.676\nAg 0.667 0.667 0.333\nAg 0.333 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbBrO2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.17), 25.5\u00b0(0.43), 30.2\u00b0(1.0), 39.0\u00b0(0.4), 47.1\u00b0(0.33), 47.9\u00b0(0.31), 52.3\u00b0(0.08), 56.3\u00b0(0.13), 62.8\u00b0(0.14), 65.2\u00b0(0.22), 67.1\u00b0(0.15), 73.6\u00b0(0.08), 77.0\u00b0(0.15), 80.4\u00b0(0.09), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186090", "output": "3.27 3.27 7.00\n90 90 90\nSb 0.500 0.500 0.565\nBr -0.000 0.000 0.064\nO 0.000 0.000 0.543\nO 0.500 0.500 0.838"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2PbAu2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.22), 22.0\u00b0(0.17), 29.2\u00b0(0.51), 31.0\u00b0(0.55), 31.5\u00b0(0.66), 32.3\u00b0(1.0), 35.3\u00b0(0.08), 37.0\u00b0(0.15), 39.3\u00b0(0.83), 44.8\u00b0(0.39), 48.1\u00b0(0.07), 48.8\u00b0(0.15), 49.4\u00b0(0.15), 50.9\u00b0(0.13), 54.2\u00b0(0.11), 55.7\u00b0(0.14), 58.7\u00b0(0.06), 64.1\u00b0(0.07), 65.4\u00b0(0.39), 74.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60817", "output": "6.00 6.00 11.35\n90 90 148\nP 0.201 0.799 0.956\nP 0.799 0.201 0.456\nP 0.201 0.799 0.544\nP 0.799 0.201 0.044\nPb 0.477 0.523 0.750\nPb 0.523 0.477 0.250\nAu 0.224 0.776 0.750\nAu 0.776 0.224 0.250\nAu 0.000 0.000 0.000\nAu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNiSn.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.27), 30.1\u00b0(0.34), 43.1\u00b0(1.0), 53.4\u00b0(0.09), 62.5\u00b0(0.16), 78.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193461", "output": "4.20 4.20 4.20\n60 60 60\nNi -0.000 0.000 -0.000\nZn 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbRuRh2.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 46.2\u00b0(0.17), 46.8\u00b0(0.34), 67.9\u00b0(0.2), 68.3\u00b0(0.1), 81.4\u00b0(0.12), 82.3\u00b0(0.25), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188002", "output": "3.93 3.88 3.88\n90 90 90\nRu 0.000 0.500 0.500\nNb 0.000 0.000 0.000\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MnF6.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 31.3\u00b0(0.73), 36.8\u00b0(0.07), 38.5\u00b0(0.46), 44.8\u00b0(0.77), 65.2\u00b0(0.37), 82.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25773", "output": "5.72 5.72 5.72\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nMn 0.000 0.000 0.000\nF 0.226 0.774 0.774\nF 0.226 0.774 0.226\nF 0.774 0.226 0.774\nF 0.774 0.226 0.226\nF 0.774 0.774 0.226\nF 0.226 0.226 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTl2Br.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.16), 21.5\u00b0(0.07), 26.3\u00b0(1.0), 29.9\u00b0(0.36), 32.5\u00b0(0.59), 36.2\u00b0(0.45), 39.3\u00b0(0.07), 43.9\u00b0(0.14), 47.6\u00b0(0.4), 51.0\u00b0(0.16), 54.0\u00b0(0.14), 54.8\u00b0(0.14), 55.6\u00b0(0.25), 66.1\u00b0(0.16), 68.0\u00b0(0.07), 72.7\u00b0(0.12), 74.1\u00b0(0.11), 82.1\u00b0(0.08), 83.4\u00b0(0.09), 84.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65715", "output": "4.13 5.97 6.22\n90 90 90\nBa 0.500 0.500 0.000\nTl 0.000 0.000 0.754\nTl 0.000 0.000 0.246\nBr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3Ga8Ir3.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.18), 14.4\u00b0(0.22), 29.0\u00b0(0.14), 30.6\u00b0(0.08), 35.1\u00b0(0.13), 35.8\u00b0(1.0), 36.6\u00b0(0.12), 37.9\u00b0(0.14), 39.5\u00b0(0.1), 42.8\u00b0(0.06), 43.4\u00b0(0.25), 44.3\u00b0(0.17), 46.0\u00b0(0.13), 46.8\u00b0(0.26), 58.0\u00b0(0.06), 63.8\u00b0(0.11), 65.3\u00b0(0.1), 74.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140182", "output": "8.13 8.13 8.13\n150 105 82\nTm 0.500 0.500 0.000\nTm 0.167 0.167 0.000\nTm 0.833 0.833 -0.000\nGa 0.090 0.375 0.716\nGa 0.910 0.625 0.284\nGa 0.659 0.375 0.284\nGa 0.341 0.625 0.716\nGa 0.798 0.170 0.627\nGa 0.202 0.830 0.373\nGa 0.543 0.170 0.373\nGa 0.457 0.830 0.627\nIr -0.000 0.500 0.500\nIr 0.778 0.000 0.778\nIr 0.222 -0.000 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Si.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.09), 42.8\u00b0(1.0), 49.8\u00b0(0.33), 73.2\u00b0(0.21), 88.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79412", "output": "4.48 4.48 4.48\n131 131 70\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.500 0.500 0.000\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi2Rh.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.45), 29.9\u00b0(0.29), 35.2\u00b0(1.0), 36.8\u00b0(0.21), 42.8\u00b0(0.27), 46.8\u00b0(0.17), 48.1\u00b0(0.15), 57.6\u00b0(0.24), 62.1\u00b0(0.09), 65.2\u00b0(0.22), 70.4\u00b0(0.05), 73.4\u00b0(0.27), 74.4\u00b0(0.1), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65601", "output": "4.23 4.23 4.89\n90 90 90\nBa 0.500 0.500 0.500\nSi 0.000 0.500 0.000\nSi 0.500 0.000 0.000\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlIn2.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.1), 24.8\u00b0(0.12), 31.3\u00b0(0.59), 31.8\u00b0(1.0), 34.2\u00b0(0.05), 41.1\u00b0(0.09), 44.9\u00b0(0.23), 46.2\u00b0(0.05), 47.1\u00b0(0.09), 56.1\u00b0(0.37), 56.9\u00b0(0.11), 62.5\u00b0(0.05), 63.5\u00b0(0.06), 65.4\u00b0(0.08), 66.4\u00b0(0.07), 74.3\u00b0(0.11), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180287", "output": "4.04 4.04 7.86\n90 90 90\nBa 0.500 0.500 0.627\nTl 0.000 -0.000 0.920\nIn 0.000 -0.000 0.330\nIn 0.500 0.500 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2SO2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.07), 24.9\u00b0(0.45), 30.7\u00b0(0.1), 33.2\u00b0(1.0), 33.7\u00b0(0.43), 46.3\u00b0(0.29), 48.4\u00b0(0.23), 55.2\u00b0(0.1), 58.5\u00b0(0.08), 59.0\u00b0(0.12), 60.0\u00b0(0.35), 61.0\u00b0(0.11), 70.9\u00b0(0.07), 80.6\u00b0(0.08), 81.4\u00b0(0.09), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115307", "output": "6.39 6.39 6.39\n145 145 49\nSb 0.357 0.357 -0.000\nSb 0.643 0.643 0.000\nS 0.000 0.000 0.000\nO 0.250 0.750 0.500\nO 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoGe2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.07), 27.6\u00b0(0.07), 34.6\u00b0(1.0), 37.0\u00b0(0.19), 41.7\u00b0(0.28), 57.0\u00b0(0.22), 60.5\u00b0(0.1), 65.1\u00b0(0.16), 71.6\u00b0(0.23), 73.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69319", "output": "4.33 4.33 4.87\n90 90 90\nBa 0.500 0.500 0.500\nCo 0.000 0.000 0.500\nGe 0.000 0.500 0.000\nGe 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSO4.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.74), 25.9\u00b0(1.0), 26.8\u00b0(0.62), 29.3\u00b0(0.34), 36.8\u00b0(0.21), 37.2\u00b0(0.14), 37.6\u00b0(0.54), 39.7\u00b0(0.2), 41.7\u00b0(0.17), 43.7\u00b0(0.34), 44.9\u00b0(0.27), 46.1\u00b0(0.26), 48.9\u00b0(0.11), 50.3\u00b0(0.14), 55.2\u00b0(0.24), 59.5\u00b0(0.12), 62.3\u00b0(0.2), 66.8\u00b0(0.16), 75.5\u00b0(0.13), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9390", "output": "4.83 4.89 6.65\n90 90 90\nHg 0.821 0.750 0.500\nHg 0.179 0.250 0.000\nS 0.324 0.239 0.500\nS 0.676 0.739 0.000\nO 0.812 0.606 0.823\nO 0.188 0.106 0.677\nO 0.188 0.106 0.323\nO 0.812 0.606 0.177\nO 0.373 0.687 0.000\nO 0.627 0.187 0.500\nO 0.714 0.039 0.000\nO 0.286 0.539 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTaHg.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.15), 23.2\u00b0(0.29), 33.0\u00b0(1.0), 38.9\u00b0(0.08), 40.7\u00b0(0.08), 47.4\u00b0(0.19), 53.4\u00b0(0.13), 59.0\u00b0(0.4), 69.3\u00b0(0.12), 74.2\u00b0(0.06), 78.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66034", "output": "5.42 5.42 5.42\n60 60 60\nBa 0.750 0.750 0.750\nTa 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2InCu2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.21), 29.3\u00b0(0.1), 33.8\u00b0(0.59), 36.0\u00b0(1.0), 37.8\u00b0(0.49), 43.4\u00b0(0.05), 48.9\u00b0(0.17), 50.0\u00b0(0.15), 51.5\u00b0(0.06), 56.1\u00b0(0.19), 57.5\u00b0(0.17), 60.7\u00b0(0.05), 63.4\u00b0(0.21), 68.4\u00b0(0.13), 72.5\u00b0(0.1), 82.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150776", "output": "7.53 7.53 3.73\n90 90 90\nTb 0.174 0.674 0.500\nTb 0.826 0.326 0.500\nTb 0.326 0.174 0.500\nTb 0.674 0.826 0.500\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nCu 0.620 0.120 0.000\nCu 0.380 0.880 0.000\nCu 0.880 0.620 0.000\nCu 0.120 0.380 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBiO4.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.55), 24.2\u00b0(1.0), 30.5\u00b0(0.23), 32.5\u00b0(0.76), 34.5\u00b0(0.25), 39.3\u00b0(0.17), 43.6\u00b0(0.11), 48.1\u00b0(0.62), 49.6\u00b0(0.15), 55.9\u00b0(0.16), 60.5\u00b0(0.17), 62.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54436", "output": "6.13 6.13 6.13\n106 106 116\nV 0.375 0.625 0.750\nV 0.625 0.375 0.250\nBi 0.125 0.875 0.250\nBi 0.875 0.125 0.750\nO 0.273 0.205 0.068\nO 0.205 0.637 0.932\nO 0.363 0.795 0.568\nO 0.205 0.273 0.568\nO 0.795 0.727 0.432\nO 0.637 0.205 0.432\nO 0.795 0.363 0.068\nO 0.727 0.795 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CuO6.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.18), 26.5\u00b0(0.43), 27.7\u00b0(0.18), 29.4\u00b0(1.0), 31.3\u00b0(0.27), 34.1\u00b0(0.17), 38.2\u00b0(0.15), 39.0\u00b0(0.12), 39.3\u00b0(0.11), 41.8\u00b0(0.1), 44.9\u00b0(0.14), 48.1\u00b0(0.06), 49.5\u00b0(0.09), 51.3\u00b0(0.24), 54.6\u00b0(0.07), 57.9\u00b0(0.11), 61.1\u00b0(0.17), 62.6\u00b0(0.25), 64.8\u00b0(0.09), 73.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52422", "output": "3.58 4.90 6.50\n110 86 109\nV 0.829 0.621 0.349\nV 0.171 0.379 0.651\nCu 0.000 0.000 0.000\nO 0.979 0.948 0.280\nO 0.021 0.052 0.720\nO 0.724 0.315 0.109\nO 0.276 0.685 0.891\nO 0.686 0.386 0.568\nO 0.314 0.614 0.432"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuS.\nThe XRD pattern shows main peaks at: 31.7\u00b0(0.24), 36.7\u00b0(1.0), 52.9\u00b0(0.66), 66.1\u00b0(0.2), 78.1\u00b0(0.1), 89.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35255", "output": "3.46 3.46 3.46\n60 60 60\nCu 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 39.9\u00b0(0.5), 57.7\u00b0(0.33), 68.9\u00b0(0.37), 72.5\u00b0(0.1), 86.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16081", "output": "3.20 3.20 3.20\n60 60 60\nZr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Ni3As.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.53), 21.6\u00b0(0.09), 34.5\u00b0(0.2), 35.3\u00b0(0.1), 40.7\u00b0(0.45), 41.0\u00b0(1.0), 41.7\u00b0(0.53), 42.7\u00b0(0.91), 44.0\u00b0(0.26), 50.1\u00b0(0.26), 66.2\u00b0(0.23), 66.7\u00b0(0.25), 72.7\u00b0(0.29), 74.6\u00b0(0.24), 87.5\u00b0(0.12), 88.1\u00b0(0.09), 89.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186756", "output": "5.09 5.09 5.09\n61 61 61\nCa 0.376 0.376 0.376\nCa 0.624 0.624 0.624\nNi 0.000 0.000 0.500\nNi 1.000 0.500 0.000\nNi 0.500 1.000 0.000\nAs -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPd5.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.1), 27.6\u00b0(0.24), 33.3\u00b0(0.24), 38.7\u00b0(0.31), 39.0\u00b0(1.0), 40.2\u00b0(0.35), 43.8\u00b0(0.32), 53.1\u00b0(0.11), 56.1\u00b0(0.07), 57.0\u00b0(0.2), 63.4\u00b0(0.25), 70.0\u00b0(0.19), 72.3\u00b0(0.15), 83.9\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93405", "output": "5.38 5.38 4.49\n90 90 120\nLa 0.000 0.000 0.000\nPd -0.000 0.500 0.500\nPd 0.333 0.667 0.000\nPd 0.667 0.333 0.000\nPd 0.500 0.000 0.500\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrO2F5.\nThe XRD pattern shows main peaks at: 12.5\u00b0(1.0), 16.1\u00b0(0.19), 18.7\u00b0(0.15), 20.5\u00b0(0.15), 22.6\u00b0(0.36), 25.2\u00b0(0.24), 26.5\u00b0(0.38), 31.3\u00b0(0.07), 33.8\u00b0(0.11), 35.1\u00b0(0.14), 38.3\u00b0(0.08), 40.6\u00b0(0.13), 42.9\u00b0(0.14), 46.8\u00b0(0.06), 50.2\u00b0(0.11), 51.1\u00b0(0.13), 51.8\u00b0(0.2), 54.5\u00b0(0.06), 56.7\u00b0(0.07), 64.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170008", "output": "5.82 5.80 7.06\n90 90 109\nZr 0.192 0.809 0.000\nZr 0.808 0.191 0.000\nO 0.500 0.500 0.584\nO 0.500 0.500 0.416\nO 0.001 0.899 0.500\nO -0.001 0.101 0.500\nF 0.250 0.750 0.717\nF 0.750 0.250 0.717\nF 0.750 0.250 0.283\nF 0.250 0.750 0.283\nF 0.000 -0.000 0.836\nF 0.000 -0.000 0.164\nF 0.829 0.566 0.000\nF 0.171 0.434 0.000\nF 0.564 0.828 0.000\nF 0.436 0.172 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrNiSn.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 35.5\u00b0(0.78), 36.7\u00b0(0.56), 41.9\u00b0(0.22), 43.2\u00b0(0.16), 44.6\u00b0(0.25), 50.9\u00b0(0.12), 56.0\u00b0(0.25), 59.1\u00b0(0.32), 62.8\u00b0(0.13), 67.1\u00b0(0.27), 69.9\u00b0(0.1), 74.5\u00b0(0.1), 76.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18206", "output": "7.47 7.47 4.07\n90 90 120\nPr 0.000 0.588 0.000\nPr 0.412 0.412 0.000\nPr 0.588 0.000 0.000\nNi 0.667 0.333 0.500\nNi 0.000 0.000 0.000\nNi 0.333 0.667 0.500\nSn 0.751 0.751 0.500\nSn -0.000 0.249 0.500\nSn 0.249 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VMoPt2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.21), 33.0\u00b0(0.15), 40.0\u00b0(1.0), 44.7\u00b0(0.17), 47.4\u00b0(0.3), 52.8\u00b0(0.09), 56.7\u00b0(0.07), 67.2\u00b0(0.2), 69.3\u00b0(0.09), 79.2\u00b0(0.12), 83.2\u00b0(0.24), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189888", "output": "5.42 5.58 5.58\n58 60 60\nV 0.750 0.250 0.250\nV 0.250 0.750 0.750\nMo 0.250 0.250 0.250\nMo 0.750 0.750 0.750\nPt 0.250 0.250 0.750\nPt 0.250 0.750 0.250\nPt 0.750 0.750 0.250\nPt 0.750 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Ni.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.09), 35.7\u00b0(0.06), 36.7\u00b0(1.0), 39.6\u00b0(0.46), 48.3\u00b0(0.09), 54.4\u00b0(0.07), 57.3\u00b0(0.16), 64.2\u00b0(0.14), 68.8\u00b0(0.06), 70.0\u00b0(0.29), 78.2\u00b0(0.07), 85.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191657", "output": "3.22 3.22 7.54\n90 90 90\nNi -0.000 0.000 -0.000\nZr -0.000 0.000 0.500\nZr 0.500 0.500 0.213\nZr 0.500 0.500 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgF4.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.66), 24.6\u00b0(0.39), 27.0\u00b0(1.0), 28.3\u00b0(0.34), 29.0\u00b0(0.31), 30.6\u00b0(0.22), 32.3\u00b0(0.12), 38.1\u00b0(0.31), 39.6\u00b0(0.25), 41.0\u00b0(0.54), 42.2\u00b0(0.5), 43.5\u00b0(0.3), 48.1\u00b0(0.14), 49.2\u00b0(0.12), 50.6\u00b0(0.11), 52.2\u00b0(0.13), 53.1\u00b0(0.2), 59.1\u00b0(0.15), 60.3\u00b0(0.15), 70.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152697", "output": "7.53 7.53 5.85\n90 90 147\nBa 0.853 0.147 0.544\nBa 0.147 0.853 0.044\nMg 0.413 0.587 0.010\nMg 0.587 0.413 0.510\nF 0.331 0.669 0.273\nF 0.669 0.331 0.773\nF 0.304 0.696 0.810\nF 0.696 0.304 0.310\nF 0.476 0.524 0.703\nF 0.524 0.476 0.203\nF 0.922 0.078 0.003\nF 0.078 0.922 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.2), 21.7\u00b0(0.1), 25.2\u00b0(1.0), 27.3\u00b0(0.73), 29.7\u00b0(0.18), 30.6\u00b0(0.18), 31.1\u00b0(0.25), 34.1\u00b0(0.1), 35.2\u00b0(0.12), 40.8\u00b0(0.13), 43.1\u00b0(0.18), 44.1\u00b0(0.24), 44.8\u00b0(0.09), 46.0\u00b0(0.08), 47.9\u00b0(0.18), 49.3\u00b0(0.11), 50.7\u00b0(0.17), 51.8\u00b0(0.08), 52.3\u00b0(0.12), 54.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47737", "output": "5.80 5.85 6.07\n90 96 90\nBi 0.757 0.542 0.302\nBi 0.757 0.958 0.802\nBi 0.243 0.042 0.198\nBi 0.243 0.458 0.698\nO 0.928 0.822 0.124\nO 0.928 0.678 0.624\nO 0.072 0.322 0.376\nO 0.072 0.178 0.876\nF 0.560 0.245 0.023\nF 0.560 0.255 0.523\nF 0.440 0.745 0.477\nF 0.440 0.755 0.977"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2V2O7.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.14), 27.3\u00b0(1.0), 30.7\u00b0(0.27), 34.1\u00b0(0.06), 35.5\u00b0(0.1), 37.3\u00b0(0.07), 40.3\u00b0(0.06), 41.7\u00b0(0.06), 45.1\u00b0(0.14), 46.9\u00b0(0.08), 53.0\u00b0(0.21), 59.2\u00b0(0.06), 61.2\u00b0(0.09), 64.0\u00b0(0.07), 70.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11790", "output": "5.06 5.38 5.38\n107 96 96\nMn 0.000 0.814 0.186\nMn -0.000 0.186 0.814\nV 0.394 0.749 0.749\nV 0.606 0.251 0.251\nO 0.799 0.442 0.105\nO 0.201 0.895 0.558\nO 0.201 0.558 0.895\nO 0.799 0.105 0.442\nO 0.500 0.500 0.500\nO 0.275 0.074 0.074\nO 0.725 0.926 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2ScInSi4O12.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.61), 17.2\u00b0(0.1), 19.6\u00b0(0.42), 24.0\u00b0(0.23), 27.1\u00b0(0.1), 29.1\u00b0(1.0), 29.8\u00b0(0.5), 34.1\u00b0(0.26), 34.8\u00b0(0.38), 35.2\u00b0(0.44), 40.1\u00b0(0.17), 41.3\u00b0(0.22), 41.8\u00b0(0.15), 43.5\u00b0(0.12), 51.0\u00b0(0.15), 53.7\u00b0(0.1), 55.0\u00b0(0.19), 55.9\u00b0(0.09), 60.1\u00b0(0.14), 64.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121863", "output": "6.75 6.75 5.39\n77 77 84\nNa 0.303 0.697 0.500\nNa 0.697 0.303 0.000\nSc 0.894 0.106 0.500\nIn 0.104 0.896 -0.000\nSi 0.796 0.620 0.498\nSi 0.380 0.204 0.502\nSi 0.204 0.378 0.003\nSi 0.622 0.796 0.997\nO 0.200 0.040 0.593\nO 0.960 0.800 0.407\nO 0.637 0.659 0.770\nO 0.341 0.363 0.230\nO 0.361 0.337 0.733\nO 0.610 0.113 0.436\nO 0.397 0.893 0.072\nO 0.107 0.603 0.928\nO 0.037 0.200 0.106\nO 0.887 0.390 0.564\nO 0.663 0.639 0.267\nO 0.800 0.963 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrFeTe.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.41), 30.5\u00b0(0.34), 43.6\u00b0(1.0), 51.7\u00b0(0.18), 54.1\u00b0(0.08), 63.4\u00b0(0.16), 69.9\u00b0(0.08), 72.0\u00b0(0.11), 80.1\u00b0(0.31), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36361", "output": "4.15 4.15 4.15\n60 60 60\nCr 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgHg.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.16), 27.8\u00b0(1.0), 39.7\u00b0(0.89), 46.9\u00b0(0.09), 49.1\u00b0(0.31), 57.3\u00b0(0.16), 64.9\u00b0(0.38), 72.0\u00b0(0.31), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39802", "output": "4.55 4.55 4.55\n60 60 60\nLi 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nAg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SnS.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.14), 32.4\u00b0(1.0), 38.2\u00b0(0.09), 46.4\u00b0(0.17), 57.8\u00b0(0.35), 67.8\u00b0(0.12), 77.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185104", "output": "5.53 5.53 5.53\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nSn 0.500 0.500 0.500\nS 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho8N.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.2), 30.7\u00b0(0.29), 32.0\u00b0(0.34), 33.7\u00b0(1.0), 35.7\u00b0(0.29), 52.7\u00b0(0.37), 63.0\u00b0(0.05), 64.0\u00b0(0.17), 65.3\u00b0(0.05), 87.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130774", "output": "3.47 3.47 22.90\n90 90 120\nHo 0.000 0.000 0.193\nHo 0.667 0.333 0.059\nHo 0.667 0.333 0.315\nHo 0.667 0.333 0.562\nHo 0.333 0.667 0.438\nHo 0.333 0.667 0.685\nHo 0.333 0.667 0.941\nHo 0.000 0.000 0.807\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.25), 30.5\u00b0(0.71), 35.9\u00b0(1.0), 37.5\u00b0(0.1), 54.1\u00b0(0.28), 57.7\u00b0(0.33), 63.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19787", "output": "5.87 5.87 5.87\n60 60 60\nSr 0.125 0.125 0.125\nSr 0.875 0.875 0.875\nAl 0.500 0.000 0.500\nAl -0.000 0.500 0.500\nAl 0.500 0.500 0.500\nAl 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPa3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.17), 26.6\u00b0(0.16), 32.8\u00b0(1.0), 38.0\u00b0(0.5), 42.7\u00b0(0.1), 47.0\u00b0(0.07), 54.9\u00b0(0.35), 58.5\u00b0(0.05), 65.4\u00b0(0.43), 68.7\u00b0(0.12), 81.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125694", "output": "4.73 4.73 4.73\n90 90 90\nK 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4Se3N2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.51), 27.7\u00b0(0.22), 28.6\u00b0(0.17), 31.0\u00b0(0.2), 33.1\u00b0(1.0), 33.7\u00b0(0.27), 34.7\u00b0(0.1), 36.6\u00b0(0.97), 39.4\u00b0(0.13), 42.7\u00b0(0.4), 43.9\u00b0(0.34), 44.2\u00b0(0.56), 44.7\u00b0(0.18), 48.1\u00b0(0.13), 50.5\u00b0(0.16), 52.6\u00b0(0.15), 54.7\u00b0(0.27), 68.5\u00b0(0.1), 71.8\u00b0(0.15), 81.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121353", "output": "6.43 13.07 3.35\n90 90 90\nCr 0.687 0.938 0.500\nCr 0.313 0.062 0.500\nCr 0.187 0.562 0.000\nCr 0.813 0.438 0.000\nCr 0.804 0.643 0.500\nCr 0.196 0.357 0.500\nCr 0.304 0.857 0.000\nCr 0.696 0.143 0.000\nSe 0.666 0.783 0.000\nSe 0.334 0.217 0.000\nSe 0.166 0.717 0.500\nSe 0.500 0.500 0.500\nSe 0.000 0.000 0.000\nSe 0.834 0.283 0.500\nN 0.114 0.421 0.000\nN 0.614 0.079 0.500\nN 0.386 0.921 0.500\nN 0.886 0.579 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNi2Ge2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.07), 31.1\u00b0(0.2), 35.2\u00b0(0.97), 36.2\u00b0(1.0), 44.5\u00b0(0.74), 48.8\u00b0(0.33), 51.7\u00b0(0.25), 58.0\u00b0(0.44), 64.8\u00b0(0.25), 65.7\u00b0(0.2), 77.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15517", "output": "4.07 4.07 5.69\n110 110 89\nY 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nGe 0.629 0.629 0.257\nGe 0.371 0.371 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2PtRh.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 53.9\u00b0(0.18), 67.4\u00b0(0.38), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107228", "output": "4.82 4.82 4.82\n60 60 60\nTm 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nPt 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiMn2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.4), 29.2\u00b0(0.16), 41.8\u00b0(1.0), 49.4\u00b0(0.21), 60.5\u00b0(0.17), 66.6\u00b0(0.09), 68.6\u00b0(0.06), 76.2\u00b0(0.33), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156808", "output": "4.33 4.33 4.33\n60 60 60\nHf 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoMgTl.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.59), 27.5\u00b0(0.16), 30.7\u00b0(0.44), 33.8\u00b0(1.0), 36.6\u00b0(0.11), 39.1\u00b0(0.25), 41.7\u00b0(0.49), 46.3\u00b0(0.12), 48.6\u00b0(0.18), 50.7\u00b0(0.1), 54.7\u00b0(0.15), 58.5\u00b0(0.17), 64.0\u00b0(0.14), 65.9\u00b0(0.33), 67.5\u00b0(0.13), 76.2\u00b0(0.08), 79.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99868", "output": "7.50 7.50 4.61\n90 90 120\nHo 0.571 0.000 0.000\nHo -0.000 0.571 0.000\nHo 0.429 0.429 0.000\nMg 0.244 0.000 0.500\nMg -0.000 0.244 0.500\nMg 0.756 0.756 0.500\nTl 0.333 0.667 0.500\nTl 0.667 0.333 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAs2Rh2.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.98), 25.6\u00b0(0.2), 29.3\u00b0(1.0), 33.9\u00b0(0.77), 40.9\u00b0(0.46), 44.9\u00b0(0.55), 46.8\u00b0(0.14), 50.7\u00b0(0.7), 52.6\u00b0(0.1), 54.5\u00b0(0.35), 65.3\u00b0(0.18), 71.6\u00b0(0.17), 87.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108032", "output": "7.52 7.52 7.52\n148 148 44\nRb 0.000 0.000 0.000\nAs 0.350 0.350 0.000\nAs 0.650 0.650 -0.000\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Sn2S7.\nThe XRD pattern shows main peaks at: 7.6\u00b0(0.22), 15.2\u00b0(0.58), 18.2\u00b0(0.66), 21.1\u00b0(0.16), 25.2\u00b0(0.73), 26.1\u00b0(0.62), 30.6\u00b0(0.07), 34.3\u00b0(0.08), 36.0\u00b0(1.0), 38.5\u00b0(0.16), 39.1\u00b0(0.68), 40.1\u00b0(0.2), 40.6\u00b0(0.18), 45.0\u00b0(0.31), 51.8\u00b0(0.32), 53.7\u00b0(0.11), 54.2\u00b0(0.38), 58.5\u00b0(0.15), 76.3\u00b0(0.09), 87.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40206", "output": "4.99 4.99 12.21\n101 101 90\nCa 0.500 0.500 0.000\nCa 0.330 0.330 0.659\nCa 0.670 0.670 0.341\nSn 0.112 0.112 0.225\nSn 0.888 0.888 0.775\nS 0.000 0.000 0.000\nS 0.591 0.091 0.181\nS 0.091 0.591 0.181\nS 0.409 0.909 0.819\nS 0.909 0.409 0.819\nS 0.215 0.215 0.429\nS 0.785 0.785 0.571"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InB11.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.2), 20.1\u00b0(0.24), 21.7\u00b0(1.0), 23.0\u00b0(0.52), 23.5\u00b0(0.39), 28.0\u00b0(0.21), 30.8\u00b0(0.37), 32.6\u00b0(0.14), 33.6\u00b0(0.25), 35.3\u00b0(0.51), 37.7\u00b0(0.17), 40.5\u00b0(0.23), 41.2\u00b0(0.08), 41.6\u00b0(0.08), 42.3\u00b0(0.13), 44.2\u00b0(0.12), 44.8\u00b0(0.11), 46.9\u00b0(0.17), 48.2\u00b0(0.1), 50.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125121", "output": "5.12 6.52 5.12\n61 56 61\nIn 0.011 0.597 0.011\nB 0.022 0.012 0.653\nB 0.653 0.012 0.022\nB 0.340 0.018 0.983\nB 0.994 0.276 0.994\nB 0.983 0.018 0.340\nB 0.168 0.785 0.168\nB 0.250 0.177 0.618\nB 0.618 0.177 0.250\nB 0.393 0.845 0.746\nB 0.822 0.237 0.822\nB 0.746 0.845 0.393"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrInAu2.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 50.9\u00b0(0.18), 63.5\u00b0(0.34), 74.9\u00b0(0.11), 85.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56555", "output": "5.07 5.07 5.07\n60 60 60\nPr 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nAu 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHo3.\nThe XRD pattern shows main peaks at: 31.3\u00b0(1.0), 36.3\u00b0(0.5), 52.3\u00b0(0.36), 62.3\u00b0(0.41), 65.4\u00b0(0.12), 77.1\u00b0(0.05), 85.6\u00b0(0.18), 88.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37533", "output": "4.95 4.95 4.95\n90 90 90\nY 0.000 0.000 0.000\nHo 0.500 0.000 0.500\nHo 0.000 0.500 0.500\nHo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 27.5\u00b0(0.23), 39.2\u00b0(0.61), 46.3\u00b0(0.47), 48.5\u00b0(0.07), 56.7\u00b0(0.1), 62.3\u00b0(0.22), 71.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7629", "output": "4.59 4.59 4.59\n60 60 60\nSn 0.000 0.000 0.000\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3Zn.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.1), 26.3\u00b0(0.08), 32.3\u00b0(1.0), 37.5\u00b0(0.5), 42.1\u00b0(0.05), 54.0\u00b0(0.32), 64.4\u00b0(0.42), 67.6\u00b0(0.12), 80.0\u00b0(0.05), 88.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99608", "output": "4.80 4.80 4.80\n90 90 90\nTl 0.500 0.000 0.500\nTl 0.500 0.500 0.000\nTl 0.000 0.500 0.500\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaVO.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.46), 25.4\u00b0(0.37), 28.0\u00b0(1.0), 30.8\u00b0(0.24), 38.2\u00b0(0.46), 40.0\u00b0(0.36), 42.1\u00b0(0.1), 48.0\u00b0(0.26), 56.7\u00b0(0.15), 57.9\u00b0(0.12), 60.2\u00b0(0.06), 64.2\u00b0(0.11), 65.5\u00b0(0.16), 67.0\u00b0(0.06), 71.5\u00b0(0.16), 73.8\u00b0(0.09), 78.6\u00b0(0.12), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119955", "output": "3.19 3.19 7.02\n90 90 90\nBa 0.000 0.000 0.334\nV 0.000 0.000 0.749\nO 0.000 0.000 -0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAgF3.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.34), 28.8\u00b0(1.0), 32.7\u00b0(0.92), 36.7\u00b0(0.16), 44.1\u00b0(0.36), 47.0\u00b0(0.55), 56.0\u00b0(0.34), 58.4\u00b0(0.3), 59.6\u00b0(0.14), 68.6\u00b0(0.11), 69.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36949", "output": "5.47 5.47 6.32\n64 64 60\nZn 0.659 0.659 0.023\nZn 0.341 0.341 0.977\nAg 0.858 0.858 0.425\nAg 0.142 0.142 0.575\nF 0.458 0.693 0.790\nF 0.060 0.458 0.790\nF 0.693 0.060 0.790\nF 0.542 0.307 0.210\nF 0.307 0.940 0.210\nF 0.940 0.542 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAsCl.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.1), 28.3\u00b0(0.59), 40.4\u00b0(1.0), 50.1\u00b0(0.16), 58.5\u00b0(0.17), 66.2\u00b0(0.2), 73.5\u00b0(0.32), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75790", "output": "4.46 4.46 4.46\n60 60 60\nZr 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nCl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBa2Nb3O9.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.06), 30.7\u00b0(1.0), 44.0\u00b0(0.35), 54.6\u00b0(0.38), 64.0\u00b0(0.21), 72.7\u00b0(0.18), 81.0\u00b0(0.05), 89.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140864", "output": "5.82 5.82 7.13\n90 90 120\nK 0.000 0.000 0.000\nBa 0.667 0.333 0.329\nBa 0.333 0.667 0.671\nNb 0.000 0.000 0.500\nNb 0.667 0.333 0.836\nNb 0.333 0.667 0.164\nO 0.664 0.832 0.336\nO 0.336 0.168 0.664\nO -0.000 0.500 0.000\nO 0.832 0.664 0.664\nO 0.500 0.000 0.000\nO 0.168 0.336 0.336\nO 0.832 0.168 0.664\nO 0.500 0.500 0.000\nO 0.168 0.832 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpAu3.\nThe XRD pattern shows main peaks at: 36.6\u00b0(1.0), 52.7\u00b0(0.16), 65.9\u00b0(0.34), 77.8\u00b0(0.1), 89.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41011", "output": "4.91 4.91 4.91\n120 120 89\nNp 0.000 0.000 0.000\nAu 0.750 0.250 0.500\nAu 0.250 0.750 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfVGe.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.31), 27.1\u00b0(0.2), 34.6\u00b0(1.0), 36.6\u00b0(0.72), 37.0\u00b0(0.25), 42.6\u00b0(0.4), 44.7\u00b0(0.44), 49.4\u00b0(0.52), 51.4\u00b0(0.11), 61.7\u00b0(0.37), 62.2\u00b0(0.11), 63.3\u00b0(0.22), 68.8\u00b0(0.24), 69.4\u00b0(0.23), 72.4\u00b0(0.16), 82.7\u00b0(0.15), 84.0\u00b0(0.13), 87.8\u00b0(0.09), 89.3\u00b0(0.06), 89.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35899", "output": "3.69 3.69 7.28\n90 90 90\nHf 0.500 0.000 0.363\nHf 0.000 0.500 0.637\nV 0.500 0.500 0.000\nV 0.000 0.000 0.000\nGe 0.500 0.000 0.750\nGe 0.000 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTlI3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.12), 21.5\u00b0(0.08), 27.1\u00b0(0.07), 27.9\u00b0(1.0), 29.1\u00b0(0.4), 29.5\u00b0(0.47), 31.8\u00b0(0.22), 34.8\u00b0(0.27), 36.0\u00b0(0.07), 39.5\u00b0(0.06), 40.8\u00b0(0.18), 42.3\u00b0(0.25), 45.0\u00b0(0.08), 46.4\u00b0(0.05), 50.3\u00b0(0.08), 52.1\u00b0(0.18), 53.0\u00b0(0.05), 55.8\u00b0(0.06), 58.1\u00b0(0.05), 68.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96988", "output": "4.28 10.09 16.13\n90 90 90\nMn 0.250 0.662 0.556\nMn 0.750 0.338 0.444\nMn 0.250 0.162 0.944\nMn 0.750 0.838 0.056\nTl 0.750 0.053 0.675\nTl 0.250 0.947 0.325\nTl 0.250 0.447 0.175\nTl 0.750 0.553 0.825\nI 0.750 0.720 0.213\nI 0.750 0.477 0.605\nI 0.750 0.220 0.287\nI 0.250 0.780 0.713\nI 0.750 0.830 0.493\nI 0.250 0.170 0.507\nI 0.750 0.330 0.007\nI 0.250 0.670 0.993\nI 0.250 0.023 0.105\nI 0.750 0.977 0.895\nI 0.250 0.523 0.395\nI 0.250 0.280 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmHg2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.17), 33.3\u00b0(0.99), 35.9\u00b0(1.0), 44.8\u00b0(0.24), 49.7\u00b0(0.36), 53.3\u00b0(0.12), 62.8\u00b0(0.35), 64.4\u00b0(0.19), 65.9\u00b0(0.38), 76.0\u00b0(0.13), 85.5\u00b0(0.16), 88.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103658", "output": "5.01 5.01 3.44\n90 90 120\nSm 0.000 0.000 0.000\nHg 0.333 0.667 0.500\nHg 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TiFe4O8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.91), 21.1\u00b0(0.16), 30.2\u00b0(0.13), 35.5\u00b0(0.23), 37.2\u00b0(0.43), 43.0\u00b0(1.0), 43.5\u00b0(0.5), 47.4\u00b0(0.09), 56.9\u00b0(0.06), 62.3\u00b0(0.14), 62.8\u00b0(0.52), 79.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146592", "output": "5.91 5.91 5.96\n59 59 60\nLi -0.000 0.500 0.500\nLi -0.000 0.000 0.500\nLi 0.500 0.000 0.500\nTi 0.500 0.500 -0.000\nFe 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nFe -0.000 0.500 -0.000\nFe 0.500 0.000 -0.000\nO 0.737 0.737 0.769\nO 0.746 0.261 0.754\nO 0.261 0.746 0.754\nO 0.250 0.250 0.751\nO 0.750 0.750 0.249\nO 0.739 0.254 0.246\nO 0.254 0.739 0.246\nO 0.263 0.263 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuPt.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.46), 32.1\u00b0(1.0), 46.1\u00b0(0.83), 54.6\u00b0(0.23), 57.3\u00b0(0.24), 67.2\u00b0(0.14), 74.2\u00b0(0.09), 76.4\u00b0(0.32), 85.3\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39797", "output": "3.94 3.94 3.94\n60 60 60\nBe 0.500 0.500 0.500\nBe 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MoO5.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.06), 18.6\u00b0(1.0), 19.3\u00b0(0.34), 22.7\u00b0(0.19), 25.5\u00b0(0.32), 26.6\u00b0(0.25), 27.7\u00b0(0.11), 30.6\u00b0(0.12), 35.6\u00b0(0.1), 36.2\u00b0(0.2), 38.7\u00b0(0.06), 43.0\u00b0(0.26), 43.7\u00b0(0.27), 44.4\u00b0(0.24), 62.6\u00b0(0.07), 63.3\u00b0(0.11), 63.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155085", "output": "7.79 5.11 5.06\n78 70 69\nLi 0.500 0.500 -0.000\nLi -0.000 -0.000 0.500\nLi 0.903 0.498 0.781\nLi 0.097 0.502 0.219\nLi 0.611 0.003 0.690\nLi 0.389 0.997 0.310\nLi 0.298 0.513 0.576\nLi 0.702 0.487 0.424\nMo 0.782 0.989 0.104\nMo 0.218 0.011 0.896\nO 0.155 0.237 0.574\nO 0.339 0.236 0.950\nO 0.661 0.764 0.050\nO 0.041 0.780 0.868\nO 0.959 0.220 0.132\nO 0.752 0.236 0.776\nO 0.248 0.764 0.224\nO 0.427 0.762 0.668\nO 0.573 0.238 0.332\nO 0.845 0.763 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb4SBr6.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.61), 21.5\u00b0(0.44), 22.2\u00b0(0.34), 22.5\u00b0(0.4), 24.9\u00b0(0.27), 25.4\u00b0(0.44), 27.8\u00b0(0.41), 31.5\u00b0(1.0), 32.2\u00b0(0.59), 34.2\u00b0(0.36), 35.6\u00b0(0.32), 36.2\u00b0(0.28), 36.5\u00b0(0.33), 37.4\u00b0(0.3), 39.1\u00b0(0.24), 41.2\u00b0(0.24), 42.0\u00b0(0.61), 45.3\u00b0(0.16), 47.2\u00b0(0.16), 57.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142013", "output": "4.30 9.90 9.46\n61 76 77\nPb 0.994 0.989 0.021\nPb 0.236 0.547 0.977\nPb 0.502 0.542 0.452\nPb 0.735 0.028 0.499\nS 0.027 0.689 0.254\nBr 0.363 0.088 0.183\nBr 0.638 0.838 0.883\nBr 0.104 0.185 0.604\nBr 0.874 0.425 0.824\nBr 0.314 0.774 0.596\nBr 0.692 0.376 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2HCl.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.3), 31.2\u00b0(0.7), 38.9\u00b0(1.0), 39.8\u00b0(0.21), 40.4\u00b0(0.59), 58.0\u00b0(0.25), 58.5\u00b0(0.18), 67.8\u00b0(0.13), 69.5\u00b0(0.08), 72.5\u00b0(0.3), 73.1\u00b0(0.12), 76.3\u00b0(0.14), 83.6\u00b0(0.05), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118020", "output": "3.16 3.16 6.80\n90 90 90\nMg 0.000 0.000 0.705\nMg 0.000 0.000 0.295\nH 0.500 0.500 0.500\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2AlNO3.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.51), 28.4\u00b0(0.23), 32.1\u00b0(1.0), 34.1\u00b0(0.62), 37.0\u00b0(0.09), 43.1\u00b0(0.14), 44.9\u00b0(0.48), 48.9\u00b0(0.33), 55.7\u00b0(0.13), 56.1\u00b0(0.14), 56.9\u00b0(0.19), 57.5\u00b0(0.14), 59.8\u00b0(0.35), 67.2\u00b0(0.13), 71.7\u00b0(0.1), 78.3\u00b0(0.14), 80.8\u00b0(0.07), 81.8\u00b0(0.11), 87.5\u00b0(0.06), 88.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149579", "output": "6.82 6.82 6.82\n148 148 45\nNd 0.638 0.638 -0.000\nNd 0.350 0.350 -0.000\nAl 0.987 0.987 0.000\nN 0.827 0.827 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.160 0.160 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGa2Ru.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.49), 41.9\u00b0(1.0), 42.8\u00b0(0.14), 46.9\u00b0(0.18), 49.7\u00b0(0.29), 57.4\u00b0(0.11), 67.7\u00b0(0.07), 70.7\u00b0(0.19), 73.0\u00b0(0.09), 83.6\u00b0(0.12), 87.9\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71609", "output": "4.66 4.66 4.66\n133 133 67\nBe 0.750 0.250 0.500\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.000\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgRhF6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.08), 20.0\u00b0(0.6), 28.5\u00b0(1.0), 40.7\u00b0(0.36), 45.8\u00b0(0.31), 50.5\u00b0(0.37), 59.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106208", "output": "6.26 6.26 6.26\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nHg 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nF 0.772 0.228 0.228\nF 0.228 0.228 0.772\nF 0.228 0.772 0.772\nF 0.228 0.772 0.228\nF 0.772 0.228 0.772\nF 0.772 0.772 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.58), 30.4\u00b0(0.27), 36.8\u00b0(1.0), 53.0\u00b0(0.58), 66.3\u00b0(0.2), 78.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58418", "output": "6.91 6.91 6.91\n60 60 60\nTi 0.500 0.000 0.500\nTi 0.000 0.500 0.500\nTi 0.500 0.500 0.000\nTi 0.500 0.500 0.500\nS 0.749 0.749 0.749\nS 0.251 0.251 0.747\nS 0.251 0.747 0.251\nS 0.747 0.251 0.251\nS 0.251 0.251 0.251\nS 0.749 0.749 0.253\nS 0.253 0.749 0.749\nS 0.749 0.253 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsRu2Pt.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.09), 28.6\u00b0(0.07), 40.8\u00b0(1.0), 59.1\u00b0(0.17), 74.3\u00b0(0.34), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75549", "output": "4.42 4.42 4.42\n60 60 60\nAs 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nRu 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Ir2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.38), 28.4\u00b0(0.62), 32.4\u00b0(1.0), 33.2\u00b0(0.59), 40.6\u00b0(0.75), 44.8\u00b0(0.45), 46.5\u00b0(0.1), 47.6\u00b0(0.44), 52.9\u00b0(0.5), 58.8\u00b0(0.26), 64.4\u00b0(0.33), 66.6\u00b0(0.12), 68.8\u00b0(0.12), 69.2\u00b0(0.12), 76.9\u00b0(0.18), 78.5\u00b0(0.08), 79.0\u00b0(0.1), 83.1\u00b0(0.15), 85.5\u00b0(0.19), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158214", "output": "6.15 6.15 6.15\n137 137 61\nBa 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nIr 0.379 0.379 0.000\nIr 0.621 0.621 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgSe.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.19), 19.1\u00b0(1.0), 20.2\u00b0(0.08), 24.3\u00b0(0.12), 27.9\u00b0(0.06), 29.4\u00b0(0.35), 30.1\u00b0(0.19), 35.3\u00b0(0.43), 35.8\u00b0(0.23), 38.1\u00b0(0.17), 38.7\u00b0(0.16), 42.9\u00b0(0.22), 49.3\u00b0(0.23), 49.8\u00b0(0.09), 53.3\u00b0(0.15), 55.4\u00b0(0.1), 57.7\u00b0(0.09), 61.3\u00b0(0.16), 64.4\u00b0(0.08), 71.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115839", "output": "6.40 6.40 4.65\n90 90 43\nRb -0.194 0.119 0.000\nAg 0.529 -0.158 0.000\nSe 0.095 0.408 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti5FeSn3.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.23), 27.1\u00b0(0.51), 32.8\u00b0(0.22), 37.2\u00b0(1.0), 37.8\u00b0(0.54), 39.6\u00b0(0.79), 41.6\u00b0(0.1), 47.2\u00b0(0.13), 48.9\u00b0(0.38), 55.1\u00b0(0.05), 55.9\u00b0(0.12), 61.4\u00b0(0.23), 65.4\u00b0(0.15), 68.7\u00b0(0.11), 70.2\u00b0(0.15), 75.1\u00b0(0.19), 81.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173577", "output": "5.47 8.24 8.24\n120 90 90\nTi 0.750 0.760 0.760\nTi 0.250 0.240 0.240\nTi 0.750 -0.000 0.240\nTi 0.250 0.000 0.760\nTi 0.750 0.240 -0.000\nTi 0.250 0.760 0.000\nTi 0.000 0.667 0.333\nTi -0.000 0.333 0.667\nTi 0.500 0.333 0.667\nTi 0.500 0.667 0.333\nFe 0.000 0.000 0.000\nFe 0.500 0.000 0.000\nSn 0.750 0.398 0.398\nSn 0.250 0.602 0.602\nSn 0.750 0.000 0.602\nSn 0.250 -0.000 0.398\nSn 0.750 0.602 0.000\nSn 0.250 0.398 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USnIr.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.09), 27.9\u00b0(0.11), 32.8\u00b0(0.77), 35.7\u00b0(1.0), 37.2\u00b0(0.32), 42.4\u00b0(0.31), 43.5\u00b0(0.22), 44.6\u00b0(0.27), 56.6\u00b0(0.17), 59.4\u00b0(0.18), 63.2\u00b0(0.21), 67.9\u00b0(0.28), 74.6\u00b0(0.08), 76.4\u00b0(0.11), 78.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169436", "output": "4.06 7.39 7.39\n119 90 90\nU 0.500 0.586 -0.000\nU 0.500 0.414 0.414\nU 0.500 0.000 0.586\nSn -0.000 0.254 0.000\nSn 0.000 0.746 0.746\nSn 0.000 0.000 0.254\nIr 0.000 0.333 0.667\nIr 0.000 0.667 0.333\nIr 0.500 1.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAl8Cr4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.13), 20.0\u00b0(0.24), 28.4\u00b0(0.37), 31.8\u00b0(0.14), 35.0\u00b0(0.33), 40.6\u00b0(1.0), 40.9\u00b0(0.78), 43.1\u00b0(0.07), 45.5\u00b0(0.16), 45.9\u00b0(0.38), 58.9\u00b0(0.23), 66.4\u00b0(0.09), 73.9\u00b0(0.22), 74.8\u00b0(0.07), 87.6\u00b0(0.05), 88.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34966", "output": "5.08 6.79 6.79\n81 68 68\nY 0.000 0.000 0.000\nAl 0.334 0.666 0.666\nAl 0.000 0.334 0.666\nAl -0.000 0.666 0.334\nAl 0.666 0.334 0.334\nAl 0.276 0.224 0.224\nAl 0.500 0.776 0.224\nAl 0.500 0.224 0.776\nAl 0.724 0.776 0.776\nCr 0.500 0.000 0.500\nCr 0.000 0.500 -0.000\nCr 0.500 0.500 -0.000\nCr -0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3CdCo2.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.06), 33.0\u00b0(0.18), 37.9\u00b0(1.0), 40.8\u00b0(0.52), 43.9\u00b0(0.11), 53.2\u00b0(0.06), 59.1\u00b0(0.18), 72.4\u00b0(0.29), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189547", "output": "3.12 3.12 10.97\n90 90 90\nCo 0.500 0.500 0.858\nCo 0.500 0.500 0.142\nZr 0.000 -0.000 0.000\nZr 0.000 -0.000 0.708\nZr -0.000 0.000 0.292\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2InGa.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.05), 21.7\u00b0(0.12), 28.2\u00b0(0.12), 30.3\u00b0(0.06), 35.9\u00b0(1.0), 40.3\u00b0(0.34), 44.3\u00b0(0.12), 46.3\u00b0(0.07), 53.3\u00b0(0.05), 58.4\u00b0(0.11), 61.4\u00b0(0.17), 70.4\u00b0(0.23), 76.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190013", "output": "3.16 3.16 8.18\n90 90 90\nSc -0.000 -0.000 0.771\nSc 0.000 0.000 0.229\nGa 0.500 0.500 -0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu.\nThe XRD pattern shows main peaks at: 43.2\u00b0(1.0), 50.3\u00b0(0.46), 73.9\u00b0(0.26), 89.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-867", "output": "2.56 2.56 2.56\n59 59 59\nCu -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2AlSn3O7.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.1), 25.6\u00b0(0.22), 26.5\u00b0(0.3), 29.7\u00b0(1.0), 31.0\u00b0(0.62), 31.8\u00b0(0.62), 39.0\u00b0(0.24), 41.3\u00b0(0.33), 43.7\u00b0(0.27), 49.8\u00b0(0.42), 53.0\u00b0(0.32), 54.5\u00b0(0.25), 58.1\u00b0(0.15), 60.0\u00b0(0.13), 61.7\u00b0(0.2), 68.2\u00b0(0.1), 71.7\u00b0(0.09), 75.5\u00b0(0.14), 81.5\u00b0(0.09), 87.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9192", "output": "4.14 4.37 11.54\n90 90 90\nBa 0.500 0.500 0.811\nBa 0.500 0.500 0.189\nAl 0.500 0.500 0.500\nSn 0.000 0.000 0.622\nSn 0.000 0.000 0.378\nSn 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.000 0.628\nO 0.500 0.000 0.372\nO 0.000 0.500 0.619\nO 0.000 0.500 0.381\nO 0.000 0.000 0.802\nO 0.000 0.000 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVTcRu.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.18), 42.0\u00b0(1.0), 52.0\u00b0(0.05), 60.8\u00b0(0.17), 76.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189153", "output": "4.31 4.31 4.31\n60 60 60\nRu 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nTc -0.000 -0.000 -0.000\nV 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErLuMg2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.62), 34.1\u00b0(1.0), 42.1\u00b0(0.2), 49.0\u00b0(0.18), 55.3\u00b0(0.25), 61.1\u00b0(0.34), 71.8\u00b0(0.11), 76.9\u00b0(0.12), 82.0\u00b0(0.15), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38860", "output": "5.26 5.26 5.26\n59 59 59\nEr 0.250 0.250 0.250\nLu 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnHgS2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.28), 26.0\u00b0(0.21), 26.7\u00b0(0.33), 27.2\u00b0(1.0), 31.3\u00b0(0.36), 34.2\u00b0(0.13), 40.9\u00b0(0.09), 44.6\u00b0(0.37), 45.2\u00b0(0.37), 52.7\u00b0(0.16), 53.3\u00b0(0.3), 65.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110951", "output": "7.07 7.07 7.07\n32 32 32\nZn 0.499 0.499 0.499\nHg 0.004 0.004 0.004\nS 0.131 0.131 0.131\nS 0.616 0.616 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPO3.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.34), 25.2\u00b0(0.17), 25.8\u00b0(0.85), 26.7\u00b0(0.17), 27.5\u00b0(0.84), 27.8\u00b0(0.81), 28.5\u00b0(1.0), 29.6\u00b0(0.23), 30.1\u00b0(0.66), 34.9\u00b0(0.11), 36.6\u00b0(0.59), 36.9\u00b0(0.51), 39.5\u00b0(0.22), 43.2\u00b0(0.26), 44.2\u00b0(0.14), 45.1\u00b0(0.37), 48.6\u00b0(0.22), 54.6\u00b0(0.11), 55.4\u00b0(0.12), 55.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99055", "output": "4.23 6.46 12.14\n96 90 90\nRb 0.140 0.778 0.092\nRb 0.860 0.222 0.908\nRb 0.360 0.278 0.592\nRb 0.640 0.722 0.408\nP 0.494 0.319 0.178\nP 0.994 0.181 0.322\nP 0.506 0.681 0.822\nP 0.006 0.819 0.678\nO 0.755 0.651 0.718\nO 0.255 0.849 0.782\nO 0.853 0.027 0.676\nO 0.338 0.212 0.076\nO 0.838 0.288 0.424\nO 0.662 0.788 0.924\nO 0.162 0.712 0.576\nO 0.647 0.527 0.176\nO 0.147 0.973 0.324\nO 0.353 0.473 0.824\nO 0.745 0.151 0.218\nO 0.245 0.349 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2P.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.51), 24.3\u00b0(0.15), 28.5\u00b0(0.62), 32.1\u00b0(0.96), 35.5\u00b0(0.09), 38.7\u00b0(1.0), 43.5\u00b0(0.35), 45.0\u00b0(0.15), 49.8\u00b0(0.26), 51.1\u00b0(0.9), 56.4\u00b0(0.17), 60.5\u00b0(0.28), 61.4\u00b0(0.1), 67.2\u00b0(0.11), 71.0\u00b0(0.13), 78.6\u00b0(0.11), 80.3\u00b0(0.24), 84.5\u00b0(0.12), 85.9\u00b0(0.1), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135468", "output": "3.66 2.79 6.04\n90 90 90\nAl -0.033 0.000 0.722\nAl -0.033 0.000 0.278\nP 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGe2Ir2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.88), 30.1\u00b0(0.13), 33.5\u00b0(0.14), 34.8\u00b0(1.0), 43.1\u00b0(0.5), 46.4\u00b0(0.59), 52.7\u00b0(0.05), 61.9\u00b0(0.18), 62.6\u00b0(0.16), 73.7\u00b0(0.22), 81.4\u00b0(0.24), 88.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17381", "output": "4.20 4.20 6.00\n110 110 90\nCa 0.000 0.000 0.000\nGe 0.376 0.376 0.752\nGe 0.624 0.624 0.248\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoTe2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.09), 22.3\u00b0(0.34), 24.5\u00b0(0.53), 31.0\u00b0(1.0), 31.4\u00b0(0.69), 33.8\u00b0(0.13), 38.6\u00b0(0.34), 40.6\u00b0(0.31), 44.5\u00b0(0.37), 46.5\u00b0(0.2), 50.3\u00b0(0.16), 51.4\u00b0(0.14), 55.5\u00b0(0.26), 56.2\u00b0(0.09), 57.0\u00b0(0.11), 61.8\u00b0(0.16), 64.7\u00b0(0.13), 67.2\u00b0(0.11), 73.5\u00b0(0.18), 77.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179562", "output": "4.07 4.07 7.96\n90 90 90\nBa 0.500 0.500 0.580\nCo 0.000 0.000 0.051\nTe 0.000 0.000 0.371\nTe 0.500 0.500 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlOs2.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.31), 40.2\u00b0(1.0), 49.8\u00b0(0.1), 58.2\u00b0(0.17), 65.9\u00b0(0.12), 73.1\u00b0(0.35), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158771", "output": "4.48 4.48 4.48\n60 60 60\nZr 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nOs 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPdAu2.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.17), 39.8\u00b0(1.0), 49.3\u00b0(0.05), 57.6\u00b0(0.16), 65.1\u00b0(0.07), 72.3\u00b0(0.34), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180843", "output": "4.53 4.53 4.53\n60 60 60\nZn 0.500 0.500 0.500\nPd -0.000 -0.000 -0.000\nAu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2InPb.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 42.4\u00b0(0.18), 52.5\u00b0(0.37), 61.5\u00b0(0.12), 69.7\u00b0(0.17), 85.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69215", "output": "6.03 6.03 6.03\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbTmCl6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.36), 15.8\u00b0(0.96), 22.5\u00b0(1.0), 32.0\u00b0(0.89), 35.9\u00b0(0.49), 39.4\u00b0(0.43), 45.9\u00b0(0.55), 57.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105005", "output": "7.91 7.91 7.91\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nCl 0.770 0.230 0.230\nCl 0.230 0.230 0.770\nCl 0.230 0.770 0.770\nCl 0.230 0.770 0.230\nCl 0.770 0.230 0.770\nCl 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Cu.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.84), 44.4\u00b0(1.0), 52.6\u00b0(0.37), 64.6\u00b0(0.15), 81.8\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190810", "output": "4.08 4.08 4.08\n59 60 60\nAl 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nCu -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnHO.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 47.3\u00b0(0.76), 58.6\u00b0(0.36), 69.0\u00b0(0.43), 78.5\u00b0(0.14), 79.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179442", "output": "3.15 3.15 2.71\n90 90 120\nMn 0.333 0.667 0.500\nH -0.000 -0.000 -0.000\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Se.\nThe XRD pattern shows main peaks at: 8.7\u00b0(0.52), 17.5\u00b0(0.06), 37.6\u00b0(1.0), 38.6\u00b0(0.07), 44.7\u00b0(0.18), 54.1\u00b0(0.16), 67.7\u00b0(0.26), 72.7\u00b0(0.09), 80.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12179", "output": "3.39 3.39 10.13\n90 90 90\nTa 0.250 0.250 0.764\nTa 0.750 0.750 0.236\nTa 0.750 0.750 0.925\nTa 0.250 0.250 0.075\nSe 0.750 0.750 0.641\nSe 0.250 0.250 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4SiPt.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.19), 18.7\u00b0(0.11), 26.5\u00b0(0.19), 31.2\u00b0(1.0), 32.6\u00b0(0.46), 37.8\u00b0(0.07), 41.4\u00b0(0.06), 42.5\u00b0(0.06), 46.8\u00b0(0.08), 49.8\u00b0(0.34), 54.6\u00b0(0.3), 64.2\u00b0(0.12), 65.1\u00b0(0.19), 77.0\u00b0(0.21), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66687", "output": "6.72 6.72 6.72\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nSi 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgN.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.35), 33.1\u00b0(1.0), 45.6\u00b0(0.94), 59.1\u00b0(0.22), 63.5\u00b0(0.06), 68.0\u00b0(0.21), 69.5\u00b0(0.1), 73.5\u00b0(0.18), 77.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36398", "output": "3.12 3.12 2.93\n90 90 120\nAg 0.000 0.000 0.000\nN 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Ca2Cu3HgO8.\nThe XRD pattern shows main peaks at: 5.5\u00b0(0.19), 22.1\u00b0(0.08), 25.5\u00b0(0.63), 28.4\u00b0(1.0), 32.1\u00b0(0.37), 32.6\u00b0(0.76), 33.1\u00b0(0.12), 36.3\u00b0(0.29), 43.4\u00b0(0.2), 46.8\u00b0(0.45), 54.1\u00b0(0.15), 55.7\u00b0(0.3), 57.9\u00b0(0.14), 60.6\u00b0(0.1), 68.4\u00b0(0.13), 75.6\u00b0(0.06), 77.8\u00b0(0.12), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154705", "output": "3.88 3.88 16.07\n90 90 90\nBa 0.500 0.500 0.184\nBa 0.500 0.500 0.816\nCa 0.500 0.500 0.401\nCa 0.500 0.500 0.599\nCu 0.000 0.000 0.500\nCu 0.000 0.000 0.310\nCu 0.000 0.000 0.690\nHg 0.000 0.000 0.000\nO 0.500 0.000 0.305\nO 0.000 0.500 0.305\nO 0.500 0.000 0.695\nO 0.000 0.500 0.695\nO 0.000 0.000 0.125\nO 0.000 0.000 0.875\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTmHg2.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 49.1\u00b0(0.18), 61.2\u00b0(0.39), 72.0\u00b0(0.12), 82.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37243", "output": "5.25 5.25 5.25\n60 60 60\nSm 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLaSe2.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.29), 20.5\u00b0(0.27), 29.1\u00b0(1.0), 30.3\u00b0(0.45), 32.9\u00b0(0.18), 36.8\u00b0(0.12), 41.6\u00b0(0.36), 42.5\u00b0(0.7), 44.5\u00b0(0.08), 46.8\u00b0(0.07), 52.3\u00b0(0.34), 56.8\u00b0(0.07), 60.3\u00b0(0.12), 63.0\u00b0(0.05), 68.4\u00b0(0.16), 69.0\u00b0(0.16), 70.9\u00b0(0.15), 76.6\u00b0(0.24), 78.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100816", "output": "4.34 4.34 5.90\n90 90 90\nNa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nSe 0.000 0.000 0.500\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdFeCu4Sn2Se8.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 44.0\u00b0(0.28), 44.3\u00b0(0.52), 52.2\u00b0(0.32), 64.0\u00b0(0.09), 70.6\u00b0(0.06), 81.1\u00b0(0.16), 87.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140459", "output": "5.82 5.82 11.49\n90 90 90\nCd 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nCu 0.500 0.000 0.258\nCu 0.000 0.500 0.742\nCu 0.000 0.500 0.258\nCu 0.500 0.000 0.742\nSn 0.500 0.500 0.000\nSn 0.000 0.000 0.500\nSe 0.749 0.749 0.145\nSe 0.268 0.268 0.630\nSe 0.251 0.251 0.145\nSe 0.732 0.732 0.630\nSe 0.732 0.268 0.370\nSe 0.251 0.749 0.855\nSe 0.268 0.732 0.370\nSe 0.749 0.251 0.855"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCdAu2.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.12), 36.5\u00b0(1.0), 52.6\u00b0(0.17), 59.4\u00b0(0.05), 65.7\u00b0(0.36), 77.6\u00b0(0.11), 88.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79953", "output": "4.92 4.92 4.92\n60 60 60\nY 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbVPt2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.2), 32.3\u00b0(0.16), 39.5\u00b0(1.0), 45.0\u00b0(0.16), 46.4\u00b0(0.32), 51.9\u00b0(0.09), 56.5\u00b0(0.06), 66.6\u00b0(0.19), 67.7\u00b0(0.1), 81.3\u00b0(0.24), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192956", "output": "2.77 2.77 8.06\n90 90 90\nNb 0.500 0.500 0.500\nPt -0.000 -0.000 0.765\nPt 0.000 0.000 0.235\nV 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Te.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.19), 17.6\u00b0(0.32), 27.2\u00b0(0.06), 28.9\u00b0(0.17), 30.9\u00b0(1.0), 32.4\u00b0(0.21), 40.1\u00b0(0.17), 44.0\u00b0(0.15), 44.6\u00b0(0.08), 45.4\u00b0(0.11), 54.0\u00b0(0.05), 56.2\u00b0(0.08), 56.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120956", "output": "5.53 9.10 4.06\n48 89 107\nCa 0.060 0.564 0.440\nCa 0.653 0.749 0.663\nCa 0.357 0.156 0.051\nTe 0.857 0.156 0.551"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAsAu.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.54), 40.3\u00b0(1.0), 47.6\u00b0(0.3), 58.3\u00b0(0.17), 64.1\u00b0(0.13), 73.2\u00b0(0.35), 78.5\u00b0(0.1), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75552", "output": "4.48 4.48 4.48\n60 60 60\nTa 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPb3.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.21), 26.0\u00b0(0.19), 32.0\u00b0(1.0), 37.1\u00b0(0.52), 41.7\u00b0(0.11), 45.9\u00b0(0.08), 53.5\u00b0(0.35), 57.0\u00b0(0.06), 63.7\u00b0(0.43), 66.9\u00b0(0.12), 79.0\u00b0(0.06), 87.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126428", "output": "4.85 4.85 4.85\n90 90 90\nSi 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2O3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.16), 27.2\u00b0(0.91), 28.5\u00b0(0.91), 29.3\u00b0(0.99), 30.1\u00b0(0.61), 30.6\u00b0(0.93), 31.4\u00b0(1.0), 37.9\u00b0(0.15), 39.8\u00b0(0.21), 41.0\u00b0(0.54), 45.8\u00b0(0.65), 49.2\u00b0(0.34), 50.5\u00b0(0.18), 52.3\u00b0(0.39), 53.4\u00b0(0.17), 53.9\u00b0(0.43), 56.7\u00b0(0.21), 57.9\u00b0(0.26), 58.3\u00b0(0.28), 58.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34661", "output": "3.70 7.47 9.04\n99 90 104\nNd 0.635 0.270 0.489\nNd 0.365 0.730 0.511\nNd 0.310 0.620 0.862\nNd 0.966 0.932 0.189\nNd 0.690 0.380 0.138\nNd 0.034 0.068 0.811\nO 0.474 0.948 0.345\nO 0.526 0.052 0.655\nO 0.202 0.404 0.628\nO 0.129 0.259 0.286\nO 0.500 0.000 0.000\nO 0.871 0.741 0.714\nO 0.825 0.649 0.027\nO 0.175 0.351 0.973\nO 0.798 0.596 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFeCl.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.26), 34.0\u00b0(0.17), 35.4\u00b0(0.22), 39.4\u00b0(1.0), 49.9\u00b0(0.37), 52.1\u00b0(0.08), 63.5\u00b0(0.17), 64.5\u00b0(0.09), 74.0\u00b0(0.08), 77.4\u00b0(0.11), 82.5\u00b0(0.1), 84.8\u00b0(0.07), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69430", "output": "2.93 2.93 5.27\n90 90 119\nBe 0.000 0.000 0.005\nFe 0.333 0.667 0.689\nCl 0.667 0.333 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CeNbO6.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 41.8\u00b0(0.26), 52.0\u00b0(0.3), 60.9\u00b0(0.12), 68.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176082", "output": "6.09 6.09 6.11\n60 60 60\nBa 0.751 0.752 0.745\nBa 0.249 0.248 0.255\nCe 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.734 0.324 0.209\nO 0.266 0.676 0.791\nO 0.294 0.236 0.702\nO 0.233 0.764 0.298\nO 0.706 0.764 0.298\nO 0.767 0.236 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.06), 25.4\u00b0(0.13), 36.1\u00b0(1.0), 42.6\u00b0(0.32), 44.3\u00b0(0.3), 48.0\u00b0(0.36), 52.2\u00b0(0.09), 57.1\u00b0(0.12), 70.8\u00b0(0.12), 76.9\u00b0(0.17), 79.2\u00b0(0.13), 81.9\u00b0(0.2), 86.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93373", "output": "2.66 4.24 4.31\n119 107 90\nB -0.000 0.949 -0.000\nB 0.192 0.617 0.385\nB 0.808 0.232 0.615\nN 0.809 0.601 0.618\nN 0.191 0.984 0.382\nN 0.000 0.277 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3B.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.11), 19.0\u00b0(0.13), 25.7\u00b0(0.2), 34.9\u00b0(0.32), 35.8\u00b0(0.06), 38.4\u00b0(0.23), 40.0\u00b0(1.0), 46.8\u00b0(0.07), 52.9\u00b0(0.2), 62.1\u00b0(0.08), 62.6\u00b0(0.16), 70.6\u00b0(0.21), 75.9\u00b0(0.19), 77.0\u00b0(0.12), 86.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123464", "output": "2.97 5.14 4.68\n90 90 90\nU 0.500 0.300 0.250\nU 0.500 0.693 0.750\nU 0.000 0.843 0.250\nB 0.000 0.164 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2Tl.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.94), 23.3\u00b0(0.2), 33.2\u00b0(1.0), 39.1\u00b0(0.56), 40.9\u00b0(0.06), 47.6\u00b0(0.17), 52.2\u00b0(0.25), 53.7\u00b0(0.1), 59.3\u00b0(0.37), 63.3\u00b0(0.19), 69.7\u00b0(0.11), 73.4\u00b0(0.17), 79.4\u00b0(0.15), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40277", "output": "5.40 5.40 5.40\n60 60 60\nLi 0.250 0.250 0.250\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAc2Ru.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.07), 23.5\u00b0(0.42), 33.5\u00b0(1.0), 41.4\u00b0(0.13), 48.1\u00b0(0.18), 54.2\u00b0(0.18), 59.9\u00b0(0.38), 70.4\u00b0(0.12), 75.4\u00b0(0.1), 80.3\u00b0(0.17), 85.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79851", "output": "5.35 5.35 5.35\n60 60 60\nLi 0.250 0.250 0.250\nAc 0.500 0.500 0.500\nAc 0.000 0.000 0.000\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPO4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.69), 22.5\u00b0(1.0), 24.7\u00b0(0.95), 25.3\u00b0(0.98), 30.6\u00b0(0.98), 31.2\u00b0(0.32), 35.7\u00b0(0.52), 40.1\u00b0(0.91), 41.0\u00b0(0.23), 42.2\u00b0(0.38), 43.0\u00b0(0.2), 44.4\u00b0(0.25), 47.4\u00b0(0.37), 48.5\u00b0(0.21), 51.5\u00b0(0.2), 54.5\u00b0(0.46), 56.8\u00b0(0.16), 61.5\u00b0(0.26), 69.7\u00b0(0.21), 73.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86529", "output": "4.75 4.76 7.19\n90 90 95\nBi 0.863 0.863 0.500\nBi 0.137 0.137 -0.000\nP 0.346 0.346 0.500\nP 0.654 0.654 0.000\nO 0.194 0.193 0.331\nO 0.685 0.333 -0.000\nO 0.806 0.807 0.831\nO 0.806 0.807 0.169\nO 0.194 0.193 0.669\nO 0.315 0.667 0.500\nO 0.667 0.315 0.500\nO 0.333 0.685 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmPbAu.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.17), 32.4\u00b0(1.0), 36.6\u00b0(0.92), 44.5\u00b0(0.22), 49.7\u00b0(0.31), 50.3\u00b0(0.13), 63.2\u00b0(0.28), 63.8\u00b0(0.37), 65.8\u00b0(0.16), 77.7\u00b0(0.1), 86.8\u00b0(0.13), 87.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35071", "output": "4.91 4.91 7.26\n90 90 119\nSm 0.000 0.000 0.500\nSm 0.000 0.000 0.000\nPb 0.333 0.667 0.250\nPb 0.667 0.333 0.750\nAu 0.333 0.667 0.750\nAu 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2FeO4.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.7), 36.4\u00b0(1.0), 44.2\u00b0(0.1), 54.9\u00b0(0.23), 58.5\u00b0(0.43), 64.3\u00b0(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34178", "output": "5.79 5.79 5.79\n60 60 60\nAl 0.500 0.500 0.500\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500\nAl -0.000 0.500 0.500\nFe 0.875 0.875 0.875\nFe 0.125 0.125 0.125\nO 0.735 0.735 0.735\nO 0.265 0.265 0.705\nO 0.265 0.705 0.265\nO 0.705 0.265 0.265\nO 0.735 0.295 0.735\nO 0.295 0.735 0.735\nO 0.265 0.265 0.265\nO 0.735 0.735 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCrF6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.08), 22.0\u00b0(1.0), 31.4\u00b0(0.27), 45.0\u00b0(0.26), 50.6\u00b0(0.4), 65.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34404", "output": "5.70 5.70 5.70\n120 120 89\nNb 0.000 0.000 0.000\nCr 0.500 0.500 -0.000\nF 0.747 0.747 0.494\nF 0.253 0.253 0.506\nF 0.253 0.253 -0.000\nF 0.747 0.253 0.000\nF 0.253 0.747 -0.000\nF 0.747 0.747 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3S3Br.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 18.5\u00b0(0.2), 29.7\u00b0(0.2), 33.3\u00b0(0.33), 36.1\u00b0(0.18), 40.0\u00b0(0.31), 41.7\u00b0(0.08), 42.8\u00b0(0.1), 44.8\u00b0(0.2), 45.9\u00b0(0.42), 48.5\u00b0(0.09), 50.9\u00b0(0.21), 66.4\u00b0(0.12), 67.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-98030", "output": "6.55 6.55 6.55\n94 94 94\nMo 0.408 0.549 0.222\nMo 0.222 0.408 0.549\nMo 0.549 0.222 0.408\nMo 0.592 0.451 0.778\nMo 0.778 0.592 0.451\nMo 0.451 0.778 0.592\nS 0.132 0.719 0.376\nS 0.376 0.132 0.719\nS 0.719 0.376 0.132\nS 0.868 0.281 0.624\nS 0.624 0.868 0.281\nS 0.281 0.624 0.868\nBr 0.187 0.187 0.187\nBr 0.813 0.813 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuPb.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.18), 25.4\u00b0(0.76), 33.0\u00b0(0.98), 39.1\u00b0(1.0), 43.1\u00b0(0.41), 46.5\u00b0(0.19), 47.2\u00b0(0.16), 49.3\u00b0(0.08), 52.1\u00b0(0.29), 59.6\u00b0(0.17), 62.9\u00b0(0.14), 64.7\u00b0(0.2), 67.0\u00b0(0.25), 67.6\u00b0(0.16), 70.9\u00b0(0.16), 73.7\u00b0(0.17), 80.9\u00b0(0.1), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17858", "output": "4.61 4.61 7.39\n90 90 119\nY 0.000 0.000 0.999\nY 0.000 0.000 0.499\nCu 0.667 0.333 0.325\nCu 0.333 0.667 0.825\nPb 0.333 0.667 0.228\nPb 0.667 0.333 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3RuOs2.\nThe XRD pattern shows main peaks at: 9.2\u00b0(0.08), 27.8\u00b0(0.39), 39.7\u00b0(1.0), 49.1\u00b0(0.12), 57.4\u00b0(0.11), 64.9\u00b0(0.1), 72.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190488", "output": "3.21 3.21 9.64\n90 90 90\nSc -0.000 -0.000 -0.000\nSc -0.000 0.000 0.666\nSc 0.000 -0.000 0.334\nRu 0.500 0.500 0.500\nOs 0.500 0.500 0.832\nOs 0.500 0.500 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaFeO.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.68), 30.1\u00b0(0.16), 41.3\u00b0(1.0), 48.8\u00b0(0.42), 57.0\u00b0(0.1), 58.4\u00b0(0.15), 62.6\u00b0(0.06), 65.8\u00b0(0.24), 69.7\u00b0(0.11), 83.2\u00b0(0.17), 86.1\u00b0(0.24), 89.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186483", "output": "3.73 3.73 2.97\n90 90 120\nTa 0.667 0.333 0.500\nFe -0.000 0.000 0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF6.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.38), 21.8\u00b0(1.0), 27.5\u00b0(0.55), 34.3\u00b0(0.22), 36.3\u00b0(0.07), 41.5\u00b0(0.57), 44.2\u00b0(0.16), 45.4\u00b0(0.18), 50.1\u00b0(0.06), 54.6\u00b0(0.39), 56.8\u00b0(0.18), 58.1\u00b0(0.06), 60.9\u00b0(0.07), 68.1\u00b0(0.06), 69.3\u00b0(0.22), 70.5\u00b0(0.06), 75.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43958", "output": "4.59 4.59 8.81\n90 90 90\nLi 0.000 0.000 0.337\nLi 0.000 0.000 0.663\nLi 0.500 0.500 0.163\nLi 0.500 0.500 0.837\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nF 0.783 0.217 0.500\nF 0.717 0.717 0.000\nF 0.692 0.692 0.653\nF 0.692 0.692 0.347\nF 0.308 0.308 0.653\nF 0.217 0.783 0.500\nF 0.283 0.283 0.000\nF 0.808 0.192 0.153\nF 0.192 0.808 0.847\nF 0.192 0.808 0.153\nF 0.308 0.308 0.347\nF 0.808 0.192 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Tl.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.45), 21.5\u00b0(1.0), 25.7\u00b0(0.48), 29.7\u00b0(0.2), 31.3\u00b0(0.25), 33.7\u00b0(0.92), 34.8\u00b0(0.11), 40.9\u00b0(0.3), 42.8\u00b0(0.39), 43.7\u00b0(0.15), 45.3\u00b0(0.11), 50.2\u00b0(0.12), 52.8\u00b0(0.16), 56.1\u00b0(0.11), 57.3\u00b0(0.18), 62.6\u00b0(0.18), 64.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111285", "output": "6.94 6.94 5.72\n90 90 120\nNa 0.174 0.347 0.250\nNa 0.653 0.826 0.250\nNa 0.174 0.826 0.250\nNa 0.826 0.653 0.750\nNa 0.347 0.174 0.750\nNa 0.826 0.174 0.750\nTl 0.333 0.667 0.750\nTl 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2GaF3.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.88), 21.5\u00b0(0.19), 35.3\u00b0(0.26), 36.9\u00b0(0.37), 41.7\u00b0(1.0), 43.9\u00b0(0.15), 48.7\u00b0(0.21), 57.5\u00b0(0.21), 63.3\u00b0(0.18), 67.7\u00b0(0.08), 78.7\u00b0(0.11), 80.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179953", "output": "2.94 2.94 8.25\n90 90 120\nLi 0.333 0.667 0.139\nLi 0.667 0.333 0.861\nGa 0.000 -0.000 0.500\nF 0.333 0.667 0.728\nF 0.667 0.333 0.272\nF 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Fe3OF7.\nThe XRD pattern shows main peaks at: 8.7\u00b0(0.65), 17.2\u00b0(0.23), 19.2\u00b0(1.0), 19.4\u00b0(0.93), 24.4\u00b0(0.12), 24.8\u00b0(0.09), 31.4\u00b0(0.3), 31.8\u00b0(0.34), 35.6\u00b0(0.26), 36.6\u00b0(0.72), 39.7\u00b0(0.65), 44.5\u00b0(0.18), 44.9\u00b0(0.14), 50.0\u00b0(0.24), 50.4\u00b0(0.47), 50.8\u00b0(0.61), 58.0\u00b0(0.12), 58.5\u00b0(0.11), 64.1\u00b0(0.18), 73.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133623", "output": "2.90 5.16 10.16\n90 90 90\nLi 0.000 0.604 0.030\nLi 0.000 0.499 0.350\nLi 0.500 0.040 0.460\nFe 0.000 -0.001 0.870\nFe 0.500 0.495 0.634\nFe 0.500 0.015 0.138\nO 0.500 0.812 0.971\nF 0.000 0.745 0.212\nF 0.500 0.681 0.458\nF 0.000 0.752 0.707\nF 0.500 0.235 0.302\nF 0.000 0.234 0.536\nF 0.000 0.264 0.045\nF 0.500 0.251 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaHO3.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 34.4\u00b0(0.9), 42.5\u00b0(0.67), 49.4\u00b0(0.35), 55.7\u00b0(0.44), 61.6\u00b0(0.35), 72.5\u00b0(0.21), 77.7\u00b0(0.21), 82.7\u00b0(0.14), 87.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186573", "output": "3.69 3.69 3.69\n90 90 90\nLa 0.000 0.000 0.000\nH 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReN2.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 36.2\u00b0(0.49), 52.1\u00b0(0.4), 62.0\u00b0(0.49), 65.1\u00b0(0.13), 76.8\u00b0(0.05), 85.2\u00b0(0.17), 87.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152424", "output": "4.97 4.97 4.97\n90 90 90\nRe 0.000 0.000 0.000\nRe 0.500 0.000 0.500\nRe 0.000 0.500 0.500\nRe 0.500 0.500 0.000\nN 0.355 0.355 0.355\nN 0.145 0.645 0.855\nN 0.645 0.855 0.145\nN 0.855 0.145 0.645\nN 0.645 0.645 0.645\nN 0.855 0.355 0.145\nN 0.355 0.145 0.855\nN 0.145 0.855 0.355"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSbPd2.\nThe XRD pattern shows main peaks at: 10.4\u00b0(1.0), 12.1\u00b0(0.39), 17.1\u00b0(0.18), 20.1\u00b0(0.25), 21.0\u00b0(0.22), 24.3\u00b0(0.08), 26.5\u00b0(0.12), 29.8\u00b0(0.09), 31.7\u00b0(0.16), 36.8\u00b0(0.07), 38.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85112", "output": "9.62 10.19 10.19\n61 61 61\nCu 0.000 0.000 0.000\nSb 0.500 -0.000 -0.000\nPd 0.748 0.000 -0.000\nPd 0.252 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZn3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.1), 26.7\u00b0(0.09), 30.7\u00b0(0.06), 35.6\u00b0(0.27), 40.6\u00b0(0.25), 41.2\u00b0(1.0), 55.1\u00b0(0.15), 64.0\u00b0(0.16), 74.3\u00b0(0.16), 78.6\u00b0(0.17), 78.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90573", "output": "5.82 5.82 4.44\n90 90 120\nMg 0.667 0.333 0.750\nMg 0.333 0.667 0.250\nZn 0.677 0.839 0.750\nZn 0.161 0.323 0.750\nZn 0.161 0.839 0.750\nZn 0.839 0.677 0.250\nZn 0.839 0.161 0.250\nZn 0.323 0.161 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeI2.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.29), 20.8\u00b0(1.0), 21.8\u00b0(0.1), 23.8\u00b0(0.22), 29.8\u00b0(0.09), 30.6\u00b0(0.73), 31.8\u00b0(0.21), 37.2\u00b0(0.79), 39.3\u00b0(0.11), 42.3\u00b0(0.15), 43.1\u00b0(0.15), 44.5\u00b0(0.12), 48.3\u00b0(0.21), 49.6\u00b0(0.17), 53.1\u00b0(0.29), 61.9\u00b0(0.09), 67.7\u00b0(0.14), 74.0\u00b0(0.12), 75.1\u00b0(0.11), 79.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135208", "output": "4.20 4.28 8.15\n90 90 90\nTe 0.467 0.000 0.000\nI -0.033 0.000 0.735\nI -0.033 0.000 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2ZnRh.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.06), 28.2\u00b0(0.42), 40.3\u00b0(1.0), 49.9\u00b0(0.11), 58.2\u00b0(0.17), 65.9\u00b0(0.15), 73.2\u00b0(0.34), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38936", "output": "4.48 4.48 4.48\n60 60 60\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BRu3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.09), 34.0\u00b0(0.37), 37.8\u00b0(0.11), 40.4\u00b0(0.61), 44.8\u00b0(1.0), 47.2\u00b0(0.09), 53.7\u00b0(0.21), 63.7\u00b0(0.07), 66.7\u00b0(0.09), 69.6\u00b0(0.16), 73.3\u00b0(0.11), 76.3\u00b0(0.19), 80.9\u00b0(0.2), 83.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185047", "output": "4.67 4.67 2.81\n107 107 111\nB 0.118 0.118 0.118\nRu 0.759 0.161 0.460\nRu 0.161 0.759 0.460\nRu 0.472 0.472 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSe2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.11), 24.3\u00b0(0.55), 31.0\u00b0(0.39), 32.3\u00b0(0.31), 32.8\u00b0(0.65), 37.9\u00b0(1.0), 39.3\u00b0(0.6), 43.5\u00b0(0.06), 44.4\u00b0(0.58), 51.2\u00b0(0.15), 55.9\u00b0(0.26), 60.0\u00b0(0.15), 60.7\u00b0(0.34), 63.9\u00b0(0.07), 64.6\u00b0(0.25), 73.3\u00b0(0.07), 74.3\u00b0(0.12), 77.4\u00b0(0.27), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35338", "output": "4.08 4.08 8.32\n90 90 90\nTb 0.000 0.500 0.274\nTb 0.500 0.000 0.726\nSe 0.500 0.000 0.369\nSe 0.000 0.500 0.631\nSe 0.500 0.500 0.000\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPbF6.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.05), 20.3\u00b0(0.1), 22.6\u00b0(1.0), 30.3\u00b0(0.48), 34.0\u00b0(0.22), 38.3\u00b0(0.09), 41.2\u00b0(0.21), 46.2\u00b0(0.14), 49.5\u00b0(0.32), 51.4\u00b0(0.11), 54.4\u00b0(0.19), 58.5\u00b0(0.15), 60.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31176", "output": "5.98 5.98 5.98\n52 52 52\nCd 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nF 0.075 0.407 0.760\nF 0.407 0.760 0.075\nF 0.760 0.075 0.407\nF 0.240 0.925 0.593\nF 0.593 0.240 0.925\nF 0.925 0.593 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMgAsO4F.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.34), 19.7\u00b0(0.19), 24.0\u00b0(0.25), 25.5\u00b0(0.3), 27.3\u00b0(0.83), 28.9\u00b0(1.0), 31.0\u00b0(0.48), 33.2\u00b0(0.99), 34.0\u00b0(0.57), 38.2\u00b0(0.27), 39.4\u00b0(0.36), 42.8\u00b0(0.19), 47.3\u00b0(0.19), 48.1\u00b0(0.18), 52.0\u00b0(0.25), 52.4\u00b0(0.23), 54.0\u00b0(0.41), 57.4\u00b0(0.23), 61.2\u00b0(0.25), 64.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154480", "output": "5.63 5.63 7.10\n76 76 106\nCa 0.164 0.329 0.751\nCa 0.829 0.664 0.251\nMg 0.496 0.996 0.501\nMg 0.496 0.996 0.001\nAs 0.818 0.675 0.751\nAs 0.175 0.318 0.251\nO 0.756 0.378 0.928\nO 0.878 0.256 0.428\nO 0.397 0.326 0.382\nO 0.826 0.897 0.882\nO 0.596 0.667 0.619\nO 0.167 0.096 0.119\nO 0.115 0.737 0.574\nO 0.237 0.615 0.074\nF 0.414 0.078 0.751\nF 0.578 0.914 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuO2F.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 30.3\u00b0(0.23), 34.1\u00b0(0.09), 36.2\u00b0(0.17), 41.7\u00b0(0.17), 46.3\u00b0(0.1), 48.7\u00b0(0.21), 49.6\u00b0(0.17), 50.2\u00b0(0.13), 52.6\u00b0(0.2), 58.4\u00b0(0.11), 61.3\u00b0(0.11), 64.2\u00b0(0.11), 70.4\u00b0(0.06), 76.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30513", "output": "4.62 4.34 4.34\n85 90 90\nCu 0.000 0.714 0.714\nCu 0.500 0.286 0.286\nO 0.727 0.031 0.766\nO 0.773 0.234 0.969\nO 0.227 0.969 0.234\nO 0.273 0.766 0.031\nF 0.250 0.379 0.621\nF 0.750 0.621 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeSb.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 30.3\u00b0(0.55), 43.4\u00b0(0.5), 51.4\u00b0(0.47), 53.9\u00b0(0.14), 63.1\u00b0(0.08), 79.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176096", "output": "4.17 4.17 4.17\n60 60 60\nLi -0.000 -0.000 0.000\nBe 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSb2S4.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.21), 15.5\u00b0(0.38), 19.2\u00b0(0.54), 24.3\u00b0(0.6), 26.2\u00b0(0.63), 29.4\u00b0(0.42), 30.0\u00b0(0.15), 31.7\u00b0(1.0), 33.1\u00b0(0.92), 35.7\u00b0(0.4), 36.2\u00b0(0.22), 38.8\u00b0(0.16), 43.0\u00b0(0.15), 44.3\u00b0(0.16), 45.1\u00b0(0.24), 46.1\u00b0(0.21), 47.3\u00b0(0.34), 49.3\u00b0(0.37), 52.9\u00b0(0.2), 67.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32156", "output": "3.84 6.60 13.65\n87 81 73\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nSb 0.354 0.426 0.866\nSb 0.646 0.574 0.134\nSb 0.227 0.919 0.628\nSb 0.773 0.081 0.372\nS 0.392 0.761 0.454\nS 0.608 0.239 0.546\nS 0.009 0.151 0.831\nS 0.991 0.849 0.169\nS 0.344 0.273 0.040\nS 0.656 0.727 0.960\nS 0.163 0.348 0.325\nS 0.837 0.652 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 15.3\u00b0(0.12), 28.9\u00b0(0.17), 29.6\u00b0(0.1), 30.9\u00b0(0.09), 31.5\u00b0(0.52), 34.6\u00b0(0.55), 37.9\u00b0(0.2), 40.3\u00b0(0.29), 43.0\u00b0(0.27), 46.1\u00b0(0.09), 47.1\u00b0(0.06), 50.8\u00b0(0.12), 51.7\u00b0(0.15), 53.4\u00b0(0.05), 63.5\u00b0(0.07), 65.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78", "output": "3.53 6.32 14.38\n90 90 90\nTe 0.500 0.805 0.905\nTe 0.000 0.195 0.405\nTe 0.500 0.689 0.361\nTe 0.000 0.311 0.861\nTe 0.000 0.849 0.654\nTe 0.500 0.151 0.154\nTe 0.000 0.656 0.110\nTe 0.500 0.344 0.610\nW 0.500 0.947 0.515\nW 0.000 0.053 0.015\nW 0.500 0.407 -0.000\nW 0.000 0.593 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSbS2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.95), 27.7\u00b0(0.26), 28.5\u00b0(0.23), 30.4\u00b0(1.0), 32.0\u00b0(0.54), 39.5\u00b0(0.13), 44.2\u00b0(0.35), 47.1\u00b0(0.19), 49.0\u00b0(0.24), 49.4\u00b0(0.23), 51.7\u00b0(0.13), 53.8\u00b0(0.11), 57.3\u00b0(0.09), 63.4\u00b0(0.12), 69.0\u00b0(0.07), 82.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153153", "output": "6.88 6.88 13.43\n82 82 38\nAg 0.019 0.990 0.756\nAg 0.990 0.019 0.256\nAg 0.505 0.504 0.506\nAg 0.504 0.505 0.006\nSb 0.233 0.286 0.379\nSb 0.286 0.233 0.879\nSb 0.776 0.723 0.633\nSb 0.723 0.776 0.133\nS 0.506 0.790 0.308\nS 0.790 0.506 0.808\nS 0.503 0.219 0.705\nS 0.219 0.503 0.205\nS 0.290 0.935 0.590\nS 0.935 0.290 0.090\nS 0.719 0.073 0.423\nS 0.073 0.719 0.923"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCo12B6.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.1), 32.8\u00b0(0.36), 33.1\u00b0(0.28), 41.4\u00b0(0.53), 42.0\u00b0(1.0), 47.3\u00b0(0.2), 50.1\u00b0(0.39), 51.4\u00b0(0.15), 59.2\u00b0(0.21), 62.5\u00b0(0.2), 64.9\u00b0(0.09), 77.3\u00b0(0.08), 78.5\u00b0(0.08), 87.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154975", "output": "5.94 5.94 5.94\n104 104 104\nY 0.000 0.000 0.000\nCo 0.545 0.545 0.814\nCo 0.814 0.545 0.545\nCo 0.455 0.455 0.186\nCo 0.455 0.186 0.455\nCo 0.186 0.455 0.455\nCo 0.500 0.132 0.868\nCo 0.132 0.868 0.500\nCo 0.545 0.814 0.545\nCo 0.868 0.500 0.132\nCo 0.868 0.132 0.500\nCo 0.132 0.500 0.868\nCo 0.500 0.868 0.132\nB 0.768 0.322 0.768\nB 0.768 0.768 0.322\nB 0.322 0.768 0.768\nB 0.232 0.232 0.678\nB 0.232 0.678 0.232\nB 0.678 0.232 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLi2Sb2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.15), 20.6\u00b0(0.28), 27.3\u00b0(1.0), 29.7\u00b0(0.96), 31.2\u00b0(0.15), 39.0\u00b0(0.44), 41.0\u00b0(0.17), 42.7\u00b0(0.44), 44.5\u00b0(0.07), 49.8\u00b0(0.45), 56.4\u00b0(0.13), 59.2\u00b0(0.33), 63.7\u00b0(0.17), 65.0\u00b0(0.11), 69.4\u00b0(0.13), 72.0\u00b0(0.06), 73.2\u00b0(0.09), 76.1\u00b0(0.11), 78.5\u00b0(0.11), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155618", "output": "4.62 4.62 6.79\n109 109 90\nSr 0.000 0.000 0.000\nLi 0.750 0.250 0.500\nLi 0.250 0.750 0.500\nSb 0.622 0.622 0.244\nSb 0.378 0.378 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(1.0), 25.5\u00b0(0.06), 28.4\u00b0(0.22), 30.9\u00b0(0.34), 36.4\u00b0(0.19), 38.6\u00b0(0.12), 40.8\u00b0(0.11), 42.1\u00b0(0.07), 42.8\u00b0(0.14), 46.2\u00b0(0.08), 51.2\u00b0(0.08), 53.5\u00b0(0.07), 58.9\u00b0(0.06), 60.7\u00b0(0.09), 62.0\u00b0(0.15), 67.4\u00b0(0.07), 68.4\u00b0(0.06), 69.9\u00b0(0.06), 72.3\u00b0(0.08), 74.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10181", "output": "4.94 4.94 7.14\n90 90 90\nGe 0.667 0.667 0.500\nGe 0.833 0.167 0.750\nGe 0.167 0.833 0.250\nGe 0.333 0.333 0.000\nO 0.816 0.777 0.287\nO 0.184 0.223 0.787\nO 0.777 0.816 0.713\nO 0.277 0.684 0.037\nO 0.223 0.184 0.213\nO 0.316 0.723 0.463\nO 0.684 0.277 0.963\nO 0.723 0.316 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSb.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.66), 33.6\u00b0(1.0), 43.2\u00b0(0.24), 52.9\u00b0(0.07), 55.8\u00b0(0.45), 62.1\u00b0(0.16), 62.8\u00b0(0.08), 70.6\u00b0(0.11), 71.2\u00b0(0.11), 73.1\u00b0(0.1), 86.5\u00b0(0.06), 87.8\u00b0(0.06), 88.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15908", "output": "4.19 4.19 3.46\n90 90 90\nLa 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLa2TaTi2O10.\nThe XRD pattern shows main peaks at: 5.8\u00b0(0.76), 11.5\u00b0(0.19), 23.2\u00b0(0.07), 23.7\u00b0(0.17), 25.8\u00b0(0.17), 29.0\u00b0(1.0), 32.8\u00b0(0.61), 44.4\u00b0(0.11), 47.0\u00b0(0.3), 56.2\u00b0(0.31), 68.7\u00b0(0.09), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141116", "output": "3.87 3.87 15.35\n90 90 89\nRb 0.506 0.506 0.510\nLa 0.507 0.507 0.844\nLa 0.508 0.508 0.131\nTa 0.008 0.008 0.285\nTi 0.007 0.007 0.998\nTi 0.006 0.006 0.708\nO 0.007 0.007 0.877\nO 0.007 0.007 0.132\nO 0.506 0.006 0.746\nO 0.006 0.506 0.746\nO 0.508 0.008 0.253\nO 0.008 0.508 0.253\nO 0.006 0.006 0.598\nO 0.009 0.009 0.402\nO 0.507 0.007 0.009\nO 0.007 0.507 0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuTe2Br.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.41), 18.8\u00b0(0.11), 22.7\u00b0(0.3), 23.3\u00b0(0.19), 23.9\u00b0(0.39), 27.4\u00b0(0.73), 29.1\u00b0(1.0), 30.4\u00b0(0.42), 31.7\u00b0(0.61), 32.8\u00b0(0.08), 37.9\u00b0(0.15), 42.2\u00b0(0.35), 45.1\u00b0(0.28), 45.7\u00b0(0.28), 46.5\u00b0(0.16), 47.7\u00b0(0.28), 48.2\u00b0(0.28), 49.0\u00b0(0.09), 53.8\u00b0(0.09), 54.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153129", "output": "5.18 8.46 11.70\n75 90 90\nCu 0.143 0.568 0.250\nCu 0.643 0.932 0.250\nCu 0.857 0.432 0.750\nCu 0.357 0.068 0.750\nTe 0.485 0.366 0.359\nTe 0.985 0.134 0.141\nTe 0.515 0.634 0.641\nTe 0.015 0.866 0.859\nTe 0.296 0.060 0.355\nTe 0.796 0.440 0.145\nTe 0.704 0.940 0.645\nTe 0.204 0.560 0.855\nBr 0.892 0.705 0.383\nBr 0.392 0.795 0.117\nBr 0.108 0.295 0.617\nBr 0.608 0.205 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBiO.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.35), 30.6\u00b0(0.41), 32.0\u00b0(0.3), 34.7\u00b0(1.0), 44.9\u00b0(0.3), 54.4\u00b0(0.19), 57.1\u00b0(0.1), 58.8\u00b0(0.23), 64.5\u00b0(0.21), 66.1\u00b0(0.16), 73.1\u00b0(0.08), 75.4\u00b0(0.07), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179796", "output": "3.37 3.37 5.59\n90 90 120\nTi 0.667 0.333 0.500\nBi 0.000 -0.000 0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In4S3N2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.18), 18.1\u00b0(0.08), 18.6\u00b0(0.21), 25.3\u00b0(0.09), 27.3\u00b0(0.26), 28.1\u00b0(0.18), 30.4\u00b0(0.43), 32.5\u00b0(1.0), 38.4\u00b0(0.19), 39.3\u00b0(0.25), 44.9\u00b0(0.17), 46.4\u00b0(0.11), 47.0\u00b0(0.08), 48.3\u00b0(0.16), 49.8\u00b0(0.13), 52.6\u00b0(0.16), 56.5\u00b0(0.12), 58.1\u00b0(0.09), 63.4\u00b0(0.07), 68.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107582", "output": "6.61 3.77 9.95\n90 50 73\nIn 0.248 0.876 0.653\nIn 0.752 0.124 0.347\nIn 0.574 0.713 0.135\nIn 0.426 0.287 0.865\nS 0.000 0.000 0.000\nS 0.780 0.610 0.797\nS 0.220 0.390 0.203\nN 0.547 0.727 0.361\nN 0.453 0.273 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBO4.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.4), 29.3\u00b0(0.7), 32.3\u00b0(0.26), 44.2\u00b0(1.0), 46.4\u00b0(0.12), 50.0\u00b0(0.12), 52.3\u00b0(0.26), 55.6\u00b0(0.13), 60.8\u00b0(0.07), 66.0\u00b0(0.13), 70.6\u00b0(0.05), 75.2\u00b0(0.2), 77.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114523", "output": "4.32 4.32 4.32\n100 100 130\nY 0.000 0.000 0.000\nB 0.250 0.750 0.500\nO 0.579 0.161 0.799\nO 0.221 0.421 0.582\nO 0.362 0.779 0.201\nO -0.161 0.638 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAlAg2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.2), 36.5\u00b0(1.0), 43.1\u00b0(0.1), 52.5\u00b0(0.16), 65.7\u00b0(0.31), 77.5\u00b0(0.11), 88.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79343", "output": "4.93 4.93 4.93\n60 60 60\nCe 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlFe3.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.06), 44.7\u00b0(1.0), 65.1\u00b0(0.15), 82.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7957", "output": "4.05 4.05 4.05\n59 60 59\nAl 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nFe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.84), 37.6\u00b0(1.0), 46.5\u00b0(0.25), 54.3\u00b0(0.16), 61.3\u00b0(0.34), 67.9\u00b0(0.34), 80.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7789", "output": "4.78 4.78 4.78\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LiBi3O12.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.18), 29.4\u00b0(1.0), 42.0\u00b0(0.28), 52.1\u00b0(0.42), 61.0\u00b0(0.18), 69.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147314", "output": "7.45 7.45 7.45\n109 109 109\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.500\nBa -0.000 0.500 -0.000\nBa 0.500 0.000 -0.000\nLi 0.000 0.000 0.000\nBi -0.000 0.500 0.500\nBi 0.500 0.000 0.500\nBi 0.500 0.500 -0.000\nO 0.750 0.500 0.250\nO 0.250 0.500 0.750\nO 0.500 0.250 0.750\nO 0.500 0.750 0.250\nO 0.741 0.741 0.000\nO 0.000 0.741 0.741\nO 0.741 0.000 0.741\nO 0.259 -0.000 0.259\nO 0.750 0.250 0.500\nO -0.000 0.259 0.259\nO 0.259 0.259 -0.000\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2S3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.34), 16.1\u00b0(0.06), 18.9\u00b0(0.07), 25.0\u00b0(0.09), 34.5\u00b0(1.0), 49.6\u00b0(0.54), 61.6\u00b0(0.12), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19089", "output": "6.37 6.37 11.63\n100 100 109\nSc 0.127 0.377 0.755\nSc 0.873 0.623 0.245\nSc 0.377 0.127 0.255\nSc 0.791 0.041 0.083\nSc 0.959 0.209 0.417\nSc 0.209 0.959 0.917\nSc 0.041 0.791 0.583\nSc 0.623 0.873 0.745\nS 0.540 0.284 0.088\nS 0.196 0.953 0.412\nS 0.883 0.633 0.750\nS 0.460 0.716 0.912\nS 0.804 0.047 0.588\nS 0.284 0.540 0.588\nS 0.953 0.196 0.912\nS 0.633 0.883 0.250\nS 0.117 0.367 0.250\nS 0.367 0.117 0.750\nS 0.047 0.804 0.088\nS 0.716 0.460 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3SrTl2Cu2HgO10.\nThe XRD pattern shows main peaks at: 4.1\u00b0(0.17), 8.3\u00b0(0.07), 25.3\u00b0(0.33), 29.8\u00b0(1.0), 32.8\u00b0(0.54), 47.0\u00b0(0.26), 56.7\u00b0(0.23), 68.6\u00b0(0.07), 78.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176586", "output": "3.87 3.87 21.51\n84 84 89\nBa 0.340 0.340 0.319\nBa 0.571 0.571 0.858\nBa 0.432 0.432 0.136\nSr 0.657 0.657 0.685\nTl 0.221 0.221 0.559\nTl 0.774 0.774 0.452\nCu 0.119 0.119 0.763\nCu 0.886 0.886 0.228\nHg 0.001 0.001 0.997\nO 0.724 0.724 0.551\nO 0.270 0.270 0.460\nO 0.049 0.049 0.903\nO 0.954 0.954 0.091\nO 0.116 0.616 0.767\nO 0.616 0.116 0.767\nO 0.887 0.387 0.226\nO 0.387 0.887 0.226\nO 0.172 0.172 0.655\nO 0.822 0.822 0.356"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Te.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.09), 31.8\u00b0(0.23), 33.8\u00b0(0.26), 36.1\u00b0(1.0), 47.1\u00b0(0.16), 56.6\u00b0(0.17), 62.0\u00b0(0.2), 67.6\u00b0(0.2), 69.0\u00b0(0.14), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39271", "output": "6.50 6.50 5.30\n90 90 119\nGa 0.159 0.841 0.750\nGa 0.682 0.841 0.750\nGa 0.159 0.318 0.750\nGa 0.841 0.159 0.250\nGa 0.318 0.159 0.250\nGa 0.841 0.682 0.250\nTe 0.333 0.667 0.250\nTe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPrCuTe3.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.13), 19.2\u00b0(0.1), 25.0\u00b0(0.06), 25.7\u00b0(0.47), 26.7\u00b0(0.49), 27.7\u00b0(0.9), 28.3\u00b0(0.1), 30.8\u00b0(1.0), 32.8\u00b0(0.07), 35.3\u00b0(0.16), 37.0\u00b0(0.15), 39.3\u00b0(0.66), 40.0\u00b0(0.37), 43.0\u00b0(0.19), 47.3\u00b0(0.29), 48.1\u00b0(0.17), 51.1\u00b0(0.14), 57.3\u00b0(0.25), 64.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144631", "output": "7.80 7.80 11.74\n90 90 146\nBa 0.251 0.749 0.250\nBa 0.749 0.251 0.750\nPr 0.000 0.000 0.000\nPr 0.000 0.000 0.500\nCu 0.533 0.467 0.250\nCu 0.467 0.533 0.750\nTe 0.642 0.358 0.067\nTe 0.358 0.642 0.933\nTe 0.358 0.642 0.567\nTe 0.642 0.358 0.433\nTe 0.928 0.072 0.250\nTe 0.072 0.928 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiAs.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.44), 28.1\u00b0(0.47), 40.2\u00b0(1.0), 47.5\u00b0(0.2), 49.8\u00b0(0.13), 58.2\u00b0(0.16), 64.0\u00b0(0.09), 65.8\u00b0(0.16), 73.1\u00b0(0.32), 78.3\u00b0(0.06), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75649", "output": "4.49 4.49 4.49\n60 60 60\nMg 0.750 0.750 0.750\nSi 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2GePd.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.08), 29.7\u00b0(1.0), 42.4\u00b0(0.95), 52.6\u00b0(0.28), 61.6\u00b0(0.16), 69.8\u00b0(0.36), 77.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8702", "output": "4.26 4.26 4.26\n60 59 60\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nGe 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTiO2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 37.8\u00b0(0.12), 38.9\u00b0(0.26), 42.8\u00b0(0.39), 44.6\u00b0(0.65), 51.4\u00b0(0.22), 63.5\u00b0(0.39), 64.9\u00b0(0.17), 80.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31192", "output": "5.75 7.70 5.11\n29 55 41\nLi 0.750 -0.000 0.500\nLi 0.500 0.500 0.500\nTi 0.250 -0.000 0.500\nTi -0.000 0.500 0.500\nO 0.000 1.000 0.999\nO 0.250 0.500 0.001\nO 0.750 0.500 0.999\nO 0.500 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2ReC2.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.07), 30.7\u00b0(0.17), 32.7\u00b0(0.99), 34.0\u00b0(0.84), 35.6\u00b0(1.0), 39.1\u00b0(0.16), 45.7\u00b0(0.06), 46.5\u00b0(0.13), 47.7\u00b0(0.1), 49.3\u00b0(0.15), 53.9\u00b0(0.13), 57.3\u00b0(0.09), 59.2\u00b0(0.05), 59.9\u00b0(0.25), 62.1\u00b0(0.17), 62.9\u00b0(0.21), 63.9\u00b0(0.08), 69.3\u00b0(0.1), 75.3\u00b0(0.07), 82.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155022", "output": "5.05 6.52 9.76\n90 90 90\nEr 0.750 0.678 0.444\nEr 0.250 0.967 0.284\nEr 0.750 0.533 0.784\nEr 0.750 0.033 0.716\nEr 0.250 0.467 0.216\nEr 0.250 0.322 0.556\nEr 0.250 0.822 0.944\nEr 0.750 0.178 0.056\nRe 0.750 0.217 0.369\nRe 0.250 0.283 0.869\nRe 0.250 0.783 0.631\nRe 0.750 0.717 0.131\nC 0.250 0.174 0.054\nC 0.750 0.326 0.554\nC 0.750 0.826 0.946\nC 0.250 0.674 0.446\nC 0.250 0.550 0.759\nC 0.750 0.950 0.259\nC 0.750 0.450 0.241\nC 0.250 0.050 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdF6.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.12), 23.3\u00b0(1.0), 31.7\u00b0(0.41), 34.7\u00b0(0.14), 36.8\u00b0(0.06), 39.5\u00b0(0.25), 40.8\u00b0(0.07), 42.3\u00b0(0.15), 47.7\u00b0(0.14), 51.7\u00b0(0.35), 54.5\u00b0(0.07), 55.8\u00b0(0.1), 60.4\u00b0(0.1), 62.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54625", "output": "5.69 5.69 5.69\n53 53 53\nTi 0.500 0.500 0.500\nCd 0.000 0.000 0.000\nF 0.873 0.577 0.277\nF 0.723 0.127 0.423\nF 0.277 0.873 0.577\nF 0.577 0.277 0.873\nF 0.127 0.423 0.723\nF 0.423 0.723 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTcAs.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.68), 40.9\u00b0(1.0), 48.3\u00b0(0.34), 59.2\u00b0(0.17), 65.1\u00b0(0.14), 74.4\u00b0(0.37), 79.8\u00b0(0.1), 88.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75693", "output": "4.42 4.42 4.42\n60 60 60\nHf 0.750 0.750 0.750\nTc 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnGeSe2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.06), 25.1\u00b0(0.22), 29.6\u00b0(0.24), 30.6\u00b0(1.0), 31.3\u00b0(0.46), 38.0\u00b0(0.3), 38.6\u00b0(0.08), 39.7\u00b0(0.07), 40.5\u00b0(0.12), 43.6\u00b0(0.14), 44.8\u00b0(0.21), 46.6\u00b0(0.18), 48.7\u00b0(0.09), 50.1\u00b0(0.27), 52.1\u00b0(0.1), 55.7\u00b0(0.19), 62.0\u00b0(0.15), 66.6\u00b0(0.09), 73.8\u00b0(0.08), 86.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170410", "output": "4.04 4.54 11.42\n90 90 90\nSn 0.750 0.613 0.386\nSn 0.750 0.887 0.886\nGe 0.250 0.374 0.626\nGe 0.250 0.126 0.126\nSe 0.250 0.469 0.848\nSe 0.250 0.031 0.348\nSe 0.750 0.500 0.140\nSe 0.750 -0.000 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 42.4\u00b0(0.12), 50.0\u00b0(0.13), 52.0\u00b0(0.07), 77.5\u00b0(0.05), 83.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135299", "output": "2.46 2.46 3.52\n90 90 120\nC 0.000 0.000 0.000\nC 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe2Cr.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.06), 27.0\u00b0(1.0), 41.9\u00b0(0.92), 45.1\u00b0(0.15), 50.4\u00b0(0.21), 58.1\u00b0(0.21), 63.3\u00b0(0.08), 67.6\u00b0(0.13), 70.0\u00b0(0.14), 74.1\u00b0(0.06), 81.0\u00b0(0.1), 85.0\u00b0(0.07), 88.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64878", "output": "4.76 4.76 4.76\n135 135 64\nZr 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfV4W.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.37), 35.6\u00b0(0.88), 42.0\u00b0(1.0), 44.0\u00b0(0.1), 64.0\u00b0(0.34), 68.4\u00b0(0.35), 75.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187151", "output": "5.04 5.04 5.04\n60 60 59\nHf 0.000 0.000 -0.000\nW 0.250 0.250 0.250\nV 0.625 0.625 0.125\nV 0.625 0.125 0.625\nV 0.625 0.625 0.625\nV 0.125 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdInNiPt.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.16), 39.5\u00b0(1.0), 46.7\u00b0(0.07), 57.1\u00b0(0.17), 71.7\u00b0(0.3), 85.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155989", "output": "4.56 4.56 4.56\n59 59 60\nCd 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nNi 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiGePt2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.18), 32.3\u00b0(0.28), 39.6\u00b0(0.16), 40.5\u00b0(1.0), 45.8\u00b0(0.21), 46.9\u00b0(0.17), 48.7\u00b0(0.1), 53.3\u00b0(0.06), 67.6\u00b0(0.11), 69.1\u00b0(0.06), 81.1\u00b0(0.12), 82.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18552", "output": "5.38 5.38 5.45\n118 118 92\nNi 0.198 0.802 -0.000\nNi 0.802 0.198 0.000\nGe 0.766 0.766 0.531\nGe 0.234 0.234 0.469\nPt 0.697 0.697 -0.000\nPt 0.750 0.250 0.500\nPt 0.303 0.303 0.000\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSi.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.15), 21.3\u00b0(0.11), 22.4\u00b0(0.17), 29.9\u00b0(0.11), 33.1\u00b0(1.0), 34.8\u00b0(0.4), 35.6\u00b0(0.43), 36.5\u00b0(0.82), 39.0\u00b0(0.26), 40.4\u00b0(0.49), 41.6\u00b0(0.74), 44.5\u00b0(0.25), 45.2\u00b0(0.37), 45.7\u00b0(0.18), 48.1\u00b0(0.13), 54.6\u00b0(0.2), 60.4\u00b0(0.11), 70.2\u00b0(0.12), 71.9\u00b0(0.1), 72.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140166", "output": "4.35 6.25 8.95\n103 89 105\nMg 0.830 0.714 0.991\nMg 0.730 0.511 0.331\nMg 0.911 0.911 0.669\nMg 0.270 0.489 0.669\nMg 0.089 0.089 0.331\nMg 0.170 0.286 0.009\nSi 0.415 0.926 0.865\nSi 0.352 0.793 0.474\nSi 0.585 0.074 0.135\nSi 0.310 0.710 0.197\nSi 0.690 0.290 0.803\nSi 0.648 0.207 0.526"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiSn2N2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.27), 29.3\u00b0(0.37), 31.8\u00b0(0.09), 32.4\u00b0(1.0), 32.9\u00b0(0.17), 34.2\u00b0(0.14), 35.9\u00b0(0.09), 36.7\u00b0(0.46), 37.5\u00b0(0.25), 38.9\u00b0(0.17), 39.7\u00b0(0.1), 43.2\u00b0(0.13), 46.2\u00b0(0.1), 52.4\u00b0(0.19), 53.5\u00b0(0.16), 55.1\u00b0(0.18), 57.5\u00b0(0.09), 60.0\u00b0(0.09), 62.2\u00b0(0.09), 67.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121665", "output": "7.33 3.42 12.20\n90 90 90\nNi 0.775 0.250 0.370\nNi 0.275 0.250 0.130\nNi 0.225 0.750 0.630\nNi 0.725 0.750 0.870\nSn 0.500 0.750 0.347\nSn 0.000 0.750 0.153\nSn -0.000 0.250 0.847\nSn 0.500 0.250 0.653\nSn 0.363 0.750 0.913\nSn 0.137 0.250 0.413\nSn 0.637 0.250 0.087\nSn 0.863 0.750 0.587\nN 0.161 0.750 0.779\nN 0.710 0.250 0.524\nN 0.210 0.250 0.976\nN 0.290 0.750 0.476\nN 0.790 0.750 0.024\nN 0.839 0.250 0.221\nN 0.339 0.250 0.279\nN 0.661 0.750 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2GaAgI6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.69), 26.7\u00b0(0.86), 30.9\u00b0(1.0), 34.7\u00b0(0.39), 44.3\u00b0(0.76), 52.5\u00b0(0.38), 55.0\u00b0(0.25), 64.5\u00b0(0.13), 73.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111213", "output": "8.17 8.17 8.17\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nGa 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nI 0.754 0.246 0.246\nI 0.246 0.246 0.754\nI 0.246 0.754 0.754\nI 0.246 0.754 0.246\nI 0.754 0.246 0.754\nI 0.754 0.754 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiTcRu.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 58.0\u00b0(0.16), 72.8\u00b0(0.34), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191141", "output": "4.50 4.50 4.50\n60 60 60\nRu 0.500 0.500 0.500\nTc -0.000 -0.000 -0.000\nZr 0.750 0.750 0.750\nTi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNaCl4.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 17.5\u00b0(0.42), 18.6\u00b0(0.51), 21.0\u00b0(0.38), 21.5\u00b0(0.2), 22.0\u00b0(0.49), 24.4\u00b0(0.25), 24.9\u00b0(0.16), 27.2\u00b0(0.19), 30.3\u00b0(0.23), 31.2\u00b0(0.31), 31.6\u00b0(0.36), 32.7\u00b0(0.18), 35.4\u00b0(0.23), 37.7\u00b0(0.35), 38.3\u00b0(0.36), 38.7\u00b0(0.15), 41.9\u00b0(0.21), 42.7\u00b0(0.16), 43.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122109", "output": "6.53 6.67 6.95\n89 91 100\nTb 0.789 0.700 0.943\nTb 0.211 0.300 0.057\nNa 0.226 0.811 0.457\nNa 0.774 0.189 0.543\nCl 0.605 0.780 0.623\nCl 0.395 0.220 0.377\nCl 0.090 0.001 0.786\nCl 0.910 -0.001 0.214\nCl 0.056 0.500 0.751\nCl 0.944 0.500 0.249\nCl 0.576 0.302 0.886\nCl 0.424 0.698 0.114"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Cl.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.11), 17.9\u00b0(0.07), 27.0\u00b0(0.21), 30.8\u00b0(0.92), 34.7\u00b0(1.0), 36.3\u00b0(0.21), 40.4\u00b0(0.3), 47.4\u00b0(0.13), 52.3\u00b0(0.31), 55.4\u00b0(0.19), 59.8\u00b0(0.14), 61.9\u00b0(0.14), 64.3\u00b0(0.16), 65.3\u00b0(0.23), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123193", "output": "3.50 3.50 9.90\n90 90 120\nEr 0.333 0.667 0.221\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.779\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MnCl.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.62), 25.1\u00b0(0.07), 29.6\u00b0(1.0), 30.9\u00b0(0.84), 35.8\u00b0(0.27), 39.2\u00b0(0.18), 47.1\u00b0(0.39), 51.6\u00b0(0.39), 54.1\u00b0(0.14), 60.6\u00b0(0.13), 61.3\u00b0(0.31), 64.4\u00b0(0.07), 66.6\u00b0(0.08), 72.4\u00b0(0.24), 75.9\u00b0(0.06), 83.5\u00b0(0.07), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64384", "output": "7.09 7.09 7.09\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nMn 0.000 0.000 0.000\nCl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaU2P2O4.\nThe XRD pattern shows main peaks at: 11.9\u00b0(1.0), 22.3\u00b0(0.61), 24.0\u00b0(0.39), 25.4\u00b0(0.4), 31.8\u00b0(0.43), 33.0\u00b0(0.17), 34.1\u00b0(0.43), 40.2\u00b0(0.29), 45.7\u00b0(0.2), 47.3\u00b0(0.2), 51.3\u00b0(0.13), 52.2\u00b0(0.1), 52.9\u00b0(0.12), 56.8\u00b0(0.17), 57.5\u00b0(0.08), 58.4\u00b0(0.07), 66.5\u00b0(0.07), 68.0\u00b0(0.07), 75.6\u00b0(0.1), 76.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90166", "output": "5.63 5.63 8.41\n109 109 90\nCa 0.000 0.000 0.000\nU 0.727 0.727 0.455\nU 0.273 0.273 0.545\nP 0.250 0.750 0.500\nP 0.750 0.250 0.500\nO 0.603 0.603 0.207\nO 0.397 0.397 0.793\nO 0.856 0.856 0.713\nO 0.144 0.144 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Cd.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.71), 28.5\u00b0(0.57), 35.0\u00b0(1.0), 40.7\u00b0(0.54), 45.7\u00b0(0.3), 50.4\u00b0(0.24), 58.9\u00b0(0.35), 62.9\u00b0(0.14), 66.7\u00b0(0.1), 70.4\u00b0(0.39), 74.0\u00b0(0.1), 77.6\u00b0(0.06), 81.1\u00b0(0.11), 88.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38940", "output": "4.43 4.43 4.43\n90 90 90\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.500\nMg 0.000 0.500 0.500\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2.\nThe XRD pattern shows main peaks at: 12.4\u00b0(1.0), 17.6\u00b0(0.79), 28.0\u00b0(0.57), 35.6\u00b0(0.18), 37.2\u00b0(0.43), 41.5\u00b0(0.2), 45.9\u00b0(0.08), 49.0\u00b0(0.23), 54.7\u00b0(0.1), 55.8\u00b0(0.13), 57.9\u00b0(0.05), 59.0\u00b0(0.18), 65.3\u00b0(0.07), 68.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10942", "output": "2.86 7.27 7.27\n87 78 78\nV 0.637 0.184 0.541\nV 0.179 0.459 0.184\nV 0.821 0.541 0.816\nV 0.363 0.816 0.459\nO 0.839 0.706 0.617\nO 0.455 0.383 0.706\nO 0.545 0.617 0.294\nO 0.161 0.294 0.383\nO 0.157 0.044 0.643\nO 0.799 0.357 0.044\nO 0.843 0.956 0.357\nO 0.201 0.643 0.956"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBeZn2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.79), 33.8\u00b0(0.52), 37.2\u00b0(0.17), 40.3\u00b0(1.0), 45.0\u00b0(0.41), 46.8\u00b0(0.12), 49.5\u00b0(0.07), 50.3\u00b0(0.1), 59.8\u00b0(0.15), 65.5\u00b0(0.12), 69.8\u00b0(0.15), 73.3\u00b0(0.11), 75.8\u00b0(0.09), 77.8\u00b0(0.06), 79.8\u00b0(0.26), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71071", "output": "2.85 2.85 7.25\n90 90 90\nMg 0.500 0.500 0.725\nBe 0.000 0.000 0.471\nZn 0.000 0.000 0.019\nZn 0.500 0.500 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.09), 23.7\u00b0(0.4), 29.9\u00b0(0.36), 30.4\u00b0(0.09), 31.9\u00b0(0.65), 32.8\u00b0(0.26), 37.2\u00b0(1.0), 39.3\u00b0(0.53), 42.8\u00b0(0.61), 49.5\u00b0(0.11), 54.9\u00b0(0.23), 59.5\u00b0(0.3), 60.6\u00b0(0.18), 62.1\u00b0(0.2), 63.2\u00b0(0.07), 71.5\u00b0(0.13), 72.0\u00b0(0.1), 74.7\u00b0(0.27), 76.0\u00b0(0.08), 77.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35841", "output": "4.23 4.23 8.19\n90 90 90\nCe 0.500 0.000 0.734\nCe 0.000 0.500 0.266\nSe 0.500 0.000 0.365\nSe 0.000 0.500 0.635\nSe 0.500 0.500 0.000\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCuO2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.2), 30.7\u00b0(0.25), 31.8\u00b0(1.0), 36.6\u00b0(0.5), 39.8\u00b0(0.09), 51.9\u00b0(0.24), 53.5\u00b0(0.29), 61.5\u00b0(0.17), 62.9\u00b0(0.2), 63.6\u00b0(0.14), 66.6\u00b0(0.08), 77.8\u00b0(0.08), 85.9\u00b0(0.07), 87.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117996", "output": "6.16 6.16 6.16\n32 32 32\nCd 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.899 0.899 0.899\nO 0.101 0.101 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHfBe2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.24), 24.7\u00b0(1.0), 32.3\u00b0(0.15), 37.3\u00b0(0.36), 38.0\u00b0(0.53), 39.3\u00b0(0.13), 46.4\u00b0(0.16), 50.7\u00b0(0.09), 51.7\u00b0(0.08), 53.3\u00b0(0.23), 55.3\u00b0(0.11), 61.0\u00b0(0.16), 62.3\u00b0(0.12), 67.7\u00b0(0.05), 70.3\u00b0(0.09), 75.0\u00b0(0.08), 80.3\u00b0(0.13), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74617", "output": "5.36 5.36 5.36\n137 137 62\nCa 0.500 0.500 0.000\nHf 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdFe2O4.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.59), 35.2\u00b0(1.0), 53.0\u00b0(0.19), 56.5\u00b0(0.35), 62.1\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12631", "output": "5.98 5.98 5.98\n60 60 60\nCd 0.125 0.125 0.125\nCd 0.875 0.875 0.875\nFe 0.500 0.000 0.500\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.500 0.500 0.500\nO 0.729 0.729 0.729\nO 0.271 0.271 0.687\nO 0.271 0.687 0.271\nO 0.687 0.271 0.271\nO 0.729 0.313 0.729\nO 0.313 0.729 0.729\nO 0.271 0.271 0.271\nO 0.729 0.729 0.313"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ReBr.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.43), 28.6\u00b0(1.0), 30.5\u00b0(0.43), 32.5\u00b0(0.21), 40.9\u00b0(0.45), 42.3\u00b0(0.87), 43.9\u00b0(0.12), 51.9\u00b0(0.42), 55.4\u00b0(0.07), 59.3\u00b0(0.17), 63.4\u00b0(0.06), 67.2\u00b0(0.17), 68.1\u00b0(0.19), 69.3\u00b0(0.05), 71.0\u00b0(0.18), 75.5\u00b0(0.32), 78.3\u00b0(0.12), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68637", "output": "3.12 3.12 5.87\n90 90 90\nBe 0.000 0.000 0.671\nBe 0.000 0.000 0.329\nRe 0.500 0.500 0.500\nBr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCoSi2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.13), 41.7\u00b0(1.0), 49.3\u00b0(0.06), 60.4\u00b0(0.15), 76.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183959", "output": "4.33 4.33 4.33\n60 60 60\nSc 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3TeO6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.08), 20.9\u00b0(0.16), 23.8\u00b0(0.45), 32.8\u00b0(1.0), 34.8\u00b0(0.88), 39.2\u00b0(0.06), 40.1\u00b0(0.17), 48.6\u00b0(0.4), 53.4\u00b0(0.62), 61.2\u00b0(0.36), 62.5\u00b0(0.33), 71.5\u00b0(0.14), 73.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12261", "output": "5.48 5.48 5.48\n56 56 56\nNi 0.012 0.012 0.012\nNi 0.217 0.217 0.217\nNi 0.508 0.508 0.508\nTe 0.711 0.711 0.711\nO 0.099 0.811 0.428\nO 0.811 0.428 0.099\nO 0.428 0.099 0.811\nO 0.318 0.613 0.915\nO 0.915 0.318 0.613\nO 0.613 0.915 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCa3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 40.1\u00b0(0.18), 49.7\u00b0(0.36), 58.0\u00b0(0.11), 65.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106540", "output": "6.36 6.36 6.36\n60 60 60\nK 0.000 0.000 0.000\nCa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nCa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF5.\nThe XRD pattern shows main peaks at: 19.2\u00b0(1.0), 20.3\u00b0(1.0), 25.9\u00b0(0.79), 30.1\u00b0(0.68), 34.3\u00b0(0.22), 36.0\u00b0(0.27), 38.0\u00b0(0.08), 40.6\u00b0(0.41), 41.1\u00b0(0.66), 45.0\u00b0(0.28), 50.0\u00b0(0.12), 52.9\u00b0(0.23), 53.5\u00b0(0.44), 55.6\u00b0(0.07), 61.3\u00b0(0.12), 63.8\u00b0(0.1), 64.4\u00b0(0.13), 64.9\u00b0(0.24), 68.1\u00b0(0.12), 68.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154102", "output": "5.56 5.56 7.41\n70 70 53\nLi 0.370 0.358 0.243\nLi 0.642 0.630 0.257\nLi 0.630 0.642 0.757\nLi 0.358 0.370 0.743\nMn 0.000 0.000 0.000\nMn -0.000 -0.000 0.500\nF 0.221 0.601 0.955\nF 0.399 0.779 0.545\nF 0.779 0.399 0.045\nF 0.601 0.221 0.455\nF 0.667 0.975 0.146\nF 0.025 0.333 0.354\nF 0.333 0.025 0.854\nF 0.975 0.667 0.646\nF 0.219 0.781 0.250\nF 0.781 0.219 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3W.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.52), 26.7\u00b0(1.0), 33.8\u00b0(0.41), 37.2\u00b0(0.34), 39.2\u00b0(0.22), 42.2\u00b0(0.14), 43.6\u00b0(0.97), 51.1\u00b0(0.29), 55.1\u00b0(0.16), 56.2\u00b0(0.35), 60.9\u00b0(0.12), 71.0\u00b0(0.15), 71.5\u00b0(0.21), 73.1\u00b0(0.09), 77.4\u00b0(0.12), 81.4\u00b0(0.13), 83.0\u00b0(0.19), 87.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39086", "output": "5.31 5.31 4.84\n90 90 120\nSi 0.178 0.822 0.750\nSi 0.643 0.822 0.750\nSi 0.178 0.357 0.750\nSi 0.822 0.178 0.250\nSi 0.357 0.178 0.250\nSi 0.822 0.643 0.250\nW 0.333 0.667 0.250\nW 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPt3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.11), 23.0\u00b0(0.13), 31.5\u00b0(0.11), 32.3\u00b0(0.24), 32.9\u00b0(0.28), 37.1\u00b0(0.27), 37.9\u00b0(0.72), 39.0\u00b0(1.0), 40.2\u00b0(0.5), 45.6\u00b0(0.18), 46.9\u00b0(0.3), 51.3\u00b0(0.24), 65.8\u00b0(0.12), 69.8\u00b0(0.13), 70.4\u00b0(0.15), 72.1\u00b0(0.12), 73.6\u00b0(0.13), 77.9\u00b0(0.09), 80.4\u00b0(0.1), 81.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88946", "output": "5.44 5.55 5.55\n91 118 118\nSi 0.078 0.287 0.287\nSi 0.922 0.713 0.713\nPt 0.500 0.726 0.274\nPt 0.500 0.274 0.726\nPt -0.000 0.816 0.184\nPt 0.000 0.184 0.816\nPt 0.639 0.281 0.281\nPt 0.361 0.719 0.719"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa2Ge.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.06), 21.1\u00b0(0.61), 24.4\u00b0(0.46), 30.0\u00b0(0.62), 32.5\u00b0(1.0), 39.1\u00b0(0.3), 43.0\u00b0(0.25), 48.4\u00b0(0.19), 50.1\u00b0(0.23), 54.9\u00b0(0.57), 59.4\u00b0(0.12), 62.5\u00b0(0.08), 68.1\u00b0(0.13), 70.9\u00b0(0.1), 72.2\u00b0(0.21), 76.2\u00b0(0.09), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65800", "output": "4.21 4.21 7.30\n90 90 90\nBa 0.500 0.500 0.000\nNa 0.000 0.000 0.687\nNa 0.000 0.000 0.313\nGe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3AlN.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.19), 41.6\u00b0(1.0), 48.4\u00b0(0.62), 54.5\u00b0(0.06), 70.8\u00b0(0.33), 85.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110103", "output": "3.76 3.76 3.76\n90 90 90\nMn 0.500 0.000 0.000\nMn 0.000 0.500 0.000\nMn 0.000 0.000 0.500\nAl 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaI2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.95), 28.3\u00b0(1.0), 29.7\u00b0(0.46), 33.8\u00b0(0.45), 34.5\u00b0(0.4), 46.4\u00b0(0.26), 49.3\u00b0(0.3), 53.2\u00b0(0.39), 57.2\u00b0(0.11), 58.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22640", "output": "9.19 9.19 5.16\n90 90 120\nBa 0.000 0.000 0.500\nBa 0.667 0.333 0.000\nBa 0.333 0.667 0.000\nI 0.593 0.000 0.500\nI -0.000 0.257 0.000\nI 0.257 0.000 0.000\nI 0.000 0.593 0.500\nI 0.407 0.407 0.500\nI 0.743 0.743 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThPa3.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 37.8\u00b0(0.49), 54.5\u00b0(0.36), 64.9\u00b0(0.47), 68.2\u00b0(0.13), 80.6\u00b0(0.06), 89.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125736", "output": "4.77 4.77 4.77\n90 90 90\nTh 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMn2Tc2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.12), 36.0\u00b0(1.0), 38.2\u00b0(0.09), 43.5\u00b0(0.43), 49.6\u00b0(0.06), 53.4\u00b0(0.12), 57.6\u00b0(0.19), 59.3\u00b0(0.1), 63.3\u00b0(0.13), 67.6\u00b0(0.13), 71.2\u00b0(0.1), 75.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156049", "output": "5.56 5.56 5.56\n136 136 63\nTb 0.000 0.000 0.000\nMn 0.378 0.378 -0.000\nMn 0.622 0.622 -0.000\nTc 0.750 0.250 0.500\nTc 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSi4Ni3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.1), 31.5\u00b0(0.7), 34.5\u00b0(0.25), 36.0\u00b0(0.23), 44.5\u00b0(0.08), 45.6\u00b0(0.56), 47.4\u00b0(1.0), 51.0\u00b0(0.22), 55.4\u00b0(0.12), 55.8\u00b0(0.18), 56.3\u00b0(0.22), 67.7\u00b0(0.06), 74.7\u00b0(0.1), 76.5\u00b0(0.12), 79.4\u00b0(0.12), 81.4\u00b0(0.11), 82.9\u00b0(0.07), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176540", "output": "3.27 5.20 5.72\n90 90 90\nCo 0.750 0.494 0.692\nSi 0.750 0.320 0.073\nSi 0.750 0.814 0.425\nSi 0.250 0.678 0.918\nSi 0.250 0.192 0.582\nNi 0.750 0.993 0.809\nNi 0.250 0.506 0.307\nNi 0.250 0.004 0.193"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnCl2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.28), 16.0\u00b0(1.0), 16.8\u00b0(0.81), 22.3\u00b0(0.09), 23.3\u00b0(0.14), 25.4\u00b0(0.51), 26.8\u00b0(0.59), 31.3\u00b0(0.77), 32.3\u00b0(0.41), 35.3\u00b0(0.3), 36.6\u00b0(0.19), 40.7\u00b0(0.11), 41.6\u00b0(0.49), 42.4\u00b0(0.28), 44.8\u00b0(0.24), 45.5\u00b0(0.35), 52.1\u00b0(0.1), 53.6\u00b0(0.27), 59.4\u00b0(0.08), 80.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152147", "output": "5.55 5.73 13.32\n90 90 90\nSn 0.454 0.750 0.887\nSn 0.546 0.250 0.113\nSn 0.546 0.250 0.387\nSn 0.454 0.750 0.613\nCl 0.501 0.750 0.085\nCl 0.499 0.250 0.915\nCl 0.499 0.250 0.585\nCl 0.501 0.750 0.415\nCl 0.008 0.750 0.900\nCl -0.008 0.250 0.100\nCl -0.008 0.250 0.400\nCl 0.008 0.750 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb6ZnS8.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.68), 21.1\u00b0(0.34), 28.1\u00b0(0.36), 28.4\u00b0(0.39), 34.0\u00b0(0.15), 38.9\u00b0(1.0), 41.8\u00b0(0.15), 46.0\u00b0(0.4), 49.7\u00b0(0.3), 54.2\u00b0(0.11), 54.8\u00b0(0.09), 55.4\u00b0(0.05), 68.5\u00b0(0.14), 76.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111792", "output": "9.71 9.71 3.38\n90 90 120\nNb 0.113 0.627 0.250\nNb 0.515 0.887 0.250\nNb 0.373 0.485 0.250\nNb 0.887 0.373 0.750\nNb 0.485 0.113 0.750\nNb 0.627 0.515 0.750\nZn 0.000 0.000 0.500\nS 0.667 0.333 0.250\nS 0.333 0.667 0.750\nS 0.286 0.942 0.251\nS 0.656 0.714 0.251\nS 0.058 0.344 0.251\nS 0.714 0.058 0.749\nS 0.344 0.286 0.749\nS 0.942 0.656 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VHO2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.11), 21.2\u00b0(1.0), 26.2\u00b0(0.12), 33.1\u00b0(0.42), 34.9\u00b0(0.2), 35.8\u00b0(0.23), 36.9\u00b0(0.8), 40.2\u00b0(0.16), 41.0\u00b0(0.23), 47.3\u00b0(0.06), 50.7\u00b0(0.13), 53.3\u00b0(0.39), 54.0\u00b0(0.12), 57.4\u00b0(0.1), 59.0\u00b0(0.24), 61.2\u00b0(0.07), 62.1\u00b0(0.13), 63.1\u00b0(0.07), 66.4\u00b0(0.06), 72.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51030", "output": "2.99 4.62 10.02\n90 90 90\nV 0.250 0.554 0.643\nV 0.250 0.946 0.143\nV 0.750 0.446 0.357\nV 0.750 0.054 0.857\nH 0.250 0.905 0.411\nH 0.250 0.595 0.911\nH 0.750 0.095 0.589\nH 0.750 0.405 0.089\nO 0.250 0.200 0.298\nO 0.250 0.300 0.798\nO 0.750 0.800 0.702\nO 0.750 0.700 0.202\nO 0.250 0.702 0.446\nO 0.250 0.798 0.946\nO 0.750 0.298 0.554\nO 0.750 0.202 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LiOsO6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.42), 31.0\u00b0(1.0), 36.5\u00b0(0.22), 44.4\u00b0(0.3), 55.2\u00b0(0.37), 64.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21617", "output": "5.77 5.77 5.77\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nOs 0.000 0.000 0.000\nO 0.765 0.235 0.765\nO 0.235 0.765 0.765\nO 0.235 0.765 0.235\nO 0.765 0.235 0.235\nO 0.765 0.765 0.235\nO 0.235 0.235 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2MgGa.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.32), 35.3\u00b0(1.0), 43.6\u00b0(0.11), 50.8\u00b0(0.16), 57.3\u00b0(0.07), 63.3\u00b0(0.36), 74.6\u00b0(0.11), 85.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109272", "output": "5.09 5.09 5.09\n60 60 60\nEr 0.250 0.250 0.250\nEr 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho4InNi2Ge4.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.28), 33.0\u00b0(0.2), 33.7\u00b0(0.68), 34.7\u00b0(1.0), 36.5\u00b0(0.57), 37.5\u00b0(0.32), 38.2\u00b0(0.22), 40.3\u00b0(0.14), 40.8\u00b0(0.22), 42.9\u00b0(0.46), 43.5\u00b0(0.2), 55.2\u00b0(0.1), 56.5\u00b0(0.16), 58.3\u00b0(0.2), 58.8\u00b0(0.19), 60.7\u00b0(0.13), 62.8\u00b0(0.13), 63.2\u00b0(0.12), 64.3\u00b0(0.11), 73.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151488", "output": "7.99 7.99 7.01\n71 71 30\nHo 0.407 0.407 0.392\nHo 0.593 0.593 0.608\nHo 0.344 0.344 0.938\nHo 0.656 0.656 0.062\nIn 0.000 0.000 0.000\nNi 0.216 0.216 0.353\nNi 0.784 0.784 0.647\nGe 0.204 0.204 0.729\nGe 0.796 0.796 0.271\nGe 0.065 0.065 0.337\nGe 0.935 0.935 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiBe.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.71), 30.3\u00b0(1.0), 37.3\u00b0(0.21), 43.4\u00b0(0.15), 48.8\u00b0(0.25), 53.8\u00b0(0.33), 63.0\u00b0(0.09), 67.3\u00b0(0.09), 71.5\u00b0(0.11), 75.5\u00b0(0.05), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74930", "output": "5.90 5.90 5.90\n119 119 90\nK 0.000 0.000 0.000\nK 0.500 0.500 0.000\nLi 0.250 0.750 0.500\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSmO3.\nThe XRD pattern shows main peaks at: 24.0\u00b0(1.0), 34.2\u00b0(0.96), 42.2\u00b0(0.65), 49.2\u00b0(0.35), 55.4\u00b0(0.41), 61.3\u00b0(0.36), 72.1\u00b0(0.21), 77.2\u00b0(0.21), 82.3\u00b0(0.16), 87.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39171", "output": "3.71 3.71 3.71\n90 90 90\nLi 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaInIr.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.17), 29.1\u00b0(1.0), 37.6\u00b0(0.18), 39.0\u00b0(0.52), 43.5\u00b0(0.12), 49.4\u00b0(0.23), 55.3\u00b0(0.35), 62.7\u00b0(0.1), 64.7\u00b0(0.19), 70.6\u00b0(0.08), 76.3\u00b0(0.06), 82.9\u00b0(0.11), 83.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182488", "output": "4.62 4.62 4.79\n90 90 120\nBa -0.000 -0.000 -0.000\nIn 0.333 0.667 0.500\nIr 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeDy4S7.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.82), 24.3\u00b0(1.0), 26.2\u00b0(0.33), 27.6\u00b0(0.36), 28.1\u00b0(0.21), 31.4\u00b0(0.39), 31.7\u00b0(0.19), 33.0\u00b0(0.55), 34.1\u00b0(0.41), 38.9\u00b0(0.23), 40.0\u00b0(0.21), 41.9\u00b0(0.3), 43.2\u00b0(0.24), 45.7\u00b0(0.19), 46.2\u00b0(0.2), 47.1\u00b0(0.35), 47.6\u00b0(0.27), 53.9\u00b0(0.2), 56.9\u00b0(0.14), 69.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169103", "output": "3.82 6.75 11.67\n104 90 73\nCe 0.887 0.226 0.421\nDy 0.700 0.599 0.185\nDy 0.301 0.398 0.812\nDy 0.001 0.999 0.998\nDy 0.113 0.773 0.582\nS 0.738 0.523 0.654\nS 0.253 0.495 0.350\nS 0.343 0.315 0.050\nS 0.660 0.681 0.949\nS 0.044 0.912 0.210\nS 0.958 0.085 0.785\nS 0.503 0.995 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSnPO5.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.69), 16.1\u00b0(0.3), 18.8\u00b0(0.19), 22.6\u00b0(0.18), 25.8\u00b0(0.22), 26.2\u00b0(0.29), 27.6\u00b0(1.0), 28.3\u00b0(0.16), 29.1\u00b0(0.91), 30.6\u00b0(0.63), 31.8\u00b0(0.58), 32.4\u00b0(0.73), 34.0\u00b0(0.77), 35.2\u00b0(0.17), 38.2\u00b0(0.31), 39.8\u00b0(0.17), 43.0\u00b0(0.58), 52.8\u00b0(0.34), 56.9\u00b0(0.22), 66.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57393", "output": "5.30 6.51 6.86\n112 107 94\nV 0.840 0.367 0.242\nV 0.160 0.633 0.758\nSn 0.412 0.219 0.459\nSn 0.588 0.781 0.541\nP 0.827 0.809 0.105\nP 0.173 0.191 0.895\nO 0.220 0.503 0.459\nO 0.894 0.068 0.274\nO 0.922 0.243 0.958\nO 0.078 0.757 0.042\nO 0.106 0.932 0.726\nO 0.762 0.662 0.222\nO 0.238 0.338 0.778\nO 0.576 0.762 0.890\nO 0.780 0.497 0.541\nO 0.424 0.238 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3S6.\nThe XRD pattern shows main peaks at: 2.7\u00b0(1.0), 5.3\u00b0(0.53), 8.0\u00b0(0.13), 13.3\u00b0(0.17), 31.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29019", "output": "3.28 3.28 33.26\n89 90 119\nTe 0.334 0.667 0.727\nTe 0.333 0.667 0.610\nMo 0.667 0.334 0.278\nW 0.333 0.667 0.092\nW 0.333 0.666 0.464\nW 0.667 0.333 0.669\nS 0.334 0.667 0.324\nS 0.666 0.333 0.046\nS 0.666 0.333 0.418\nS 0.667 0.333 0.139\nS 0.667 0.333 0.511\nS 0.333 0.667 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnV2Cr.\nThe XRD pattern shows main peaks at: 44.4\u00b0(1.0), 64.6\u00b0(0.14), 81.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41200", "output": "4.08 4.08 4.08\n60 60 60\nMn 0.750 0.750 0.750\nV 0.000 0.000 0.000\nV 0.500 0.500 0.500\nCr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZn2Si.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.57), 41.2\u00b0(1.0), 42.9\u00b0(0.16), 47.9\u00b0(0.46), 55.5\u00b0(0.15), 66.3\u00b0(0.13), 70.1\u00b0(0.29), 84.7\u00b0(0.33), 85.9\u00b0(0.06), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68246", "output": "4.65 4.65 4.65\n131 131 70\nBe 0.500 0.500 0.000\nZn 0.000 0.000 0.000\nZn 0.250 0.750 0.500\nSi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSi.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.15), 24.7\u00b0(0.25), 26.4\u00b0(0.24), 28.2\u00b0(1.0), 29.8\u00b0(0.88), 30.9\u00b0(0.91), 33.3\u00b0(0.58), 33.6\u00b0(0.74), 38.2\u00b0(0.59), 43.3\u00b0(0.23), 44.7\u00b0(0.31), 46.6\u00b0(0.18), 48.3\u00b0(0.26), 54.4\u00b0(0.28), 55.3\u00b0(0.33), 57.1\u00b0(0.28), 61.7\u00b0(0.16), 64.0\u00b0(0.14), 64.8\u00b0(0.2), 79.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16901", "output": "4.06 6.12 8.89\n90 90 90\nSr 0.250 0.392 0.680\nSr 0.750 0.608 0.320\nSr 0.750 0.892 0.820\nSr 0.250 0.108 0.180\nSi 0.250 0.890 0.533\nSi 0.750 0.110 0.467\nSi 0.750 0.390 0.967\nSi 0.250 0.610 0.033"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmGa2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.06), 23.9\u00b0(0.16), 33.3\u00b0(0.65), 34.1\u00b0(0.32), 35.6\u00b0(1.0), 39.4\u00b0(0.33), 41.0\u00b0(0.19), 43.3\u00b0(0.29), 51.4\u00b0(0.12), 52.2\u00b0(0.1), 53.5\u00b0(0.06), 56.2\u00b0(0.14), 57.1\u00b0(0.12), 57.9\u00b0(0.09), 61.2\u00b0(0.11), 65.1\u00b0(0.24), 71.2\u00b0(0.05), 74.4\u00b0(0.1), 76.8\u00b0(0.13), 86.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20526", "output": "4.18 5.74 5.74\n73 68 68\nTm 0.937 0.313 0.313\nTm 0.063 0.687 0.687\nGa 0.341 0.108 0.711\nGa 0.659 0.892 0.289\nGa 0.659 0.289 0.892\nGa 0.341 0.711 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeSe.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.86), 24.3\u00b0(0.3), 29.6\u00b0(1.0), 32.0\u00b0(0.34), 36.8\u00b0(0.28), 38.6\u00b0(0.34), 42.3\u00b0(0.4), 44.1\u00b0(0.14), 47.9\u00b0(0.52), 49.4\u00b0(0.16), 57.3\u00b0(0.29), 61.3\u00b0(0.12), 67.0\u00b0(0.07), 69.5\u00b0(0.16), 70.9\u00b0(0.07), 71.6\u00b0(0.08), 73.7\u00b0(0.13), 74.9\u00b0(0.09), 79.3\u00b0(0.06), 81.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114132", "output": "3.02 3.02 7.32\n90 90 90\nSc 0.000 0.000 0.015\nBe 0.000 0.000 0.371\nSe 0.000 0.000 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SiNi.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.11), 29.4\u00b0(1.0), 37.4\u00b0(0.08), 46.3\u00b0(0.75), 48.3\u00b0(0.23), 54.0\u00b0(0.33), 62.7\u00b0(0.2), 75.3\u00b0(0.17), 79.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69713", "output": "4.16 4.16 4.16\n131 131 70\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSi 0.750 0.250 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3GeS2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.16), 31.6\u00b0(1.0), 45.1\u00b0(0.34), 45.5\u00b0(0.36), 56.2\u00b0(0.16), 66.0\u00b0(0.11), 74.8\u00b0(0.15), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177475", "output": "4.02 4.02 9.73\n90 90 120\nY 0.667 0.333 0.834\nY 0.333 0.667 0.166\nY 0.000 -0.000 0.500\nGe 0.000 0.000 0.000\nS 0.667 0.333 0.340\nS 0.333 0.667 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSc.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.32), 29.3\u00b0(0.39), 32.1\u00b0(0.24), 33.5\u00b0(1.0), 44.0\u00b0(0.25), 52.0\u00b0(0.18), 54.7\u00b0(0.08), 58.1\u00b0(0.18), 62.4\u00b0(0.19), 63.3\u00b0(0.16), 70.4\u00b0(0.06), 81.8\u00b0(0.07), 86.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129591", "output": "3.52 3.52 5.58\n90 90 120\nLa 0.667 0.333 0.750\nSc 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCuPb.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.05), 25.4\u00b0(0.3), 33.1\u00b0(1.0), 39.1\u00b0(0.67), 43.3\u00b0(0.08), 46.5\u00b0(0.06), 47.2\u00b0(0.06), 49.5\u00b0(0.12), 52.2\u00b0(0.26), 62.9\u00b0(0.05), 64.8\u00b0(0.28), 67.1\u00b0(0.26), 70.9\u00b0(0.12), 84.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93819", "output": "4.61 4.61 7.36\n90 90 119\nDy 0.000 0.000 0.500\nDy 0.000 0.000 0.000\nCu 0.667 0.333 0.750\nCu 0.333 0.667 0.250\nPb 0.667 0.333 0.250\nPb 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Cu4Si4.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.2), 23.8\u00b0(0.32), 25.3\u00b0(0.1), 26.1\u00b0(0.06), 27.3\u00b0(0.13), 28.6\u00b0(0.24), 35.5\u00b0(1.0), 36.7\u00b0(0.97), 39.6\u00b0(0.17), 40.3\u00b0(0.17), 43.4\u00b0(0.29), 46.1\u00b0(0.32), 56.2\u00b0(0.06), 59.4\u00b0(0.19), 60.2\u00b0(0.1), 61.2\u00b0(0.09), 65.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166298", "output": "4.17 6.54 7.86\n114 105 90\nYb 0.867 0.367 0.734\nYb 0.133 0.633 0.266\nYb 0.000 0.000 0.000\nCu 0.332 0.640 0.664\nCu 0.668 0.360 0.336\nCu 0.332 0.025 0.664\nCu 0.668 0.975 0.336\nSi 0.217 0.217 0.434\nSi 0.783 0.783 0.566\nSi 0.500 0.678 -0.000\nSi 0.500 0.322 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe15Co.\nThe XRD pattern shows main peaks at: 45.3\u00b0(1.0), 66.0\u00b0(0.14), 83.7\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59553", "output": "5.66 5.66 5.66\n90 90 90\nFe 0.500 0.500 0.500\nFe 0.500 0.000 0.500\nFe 0.500 0.500 0.000\nFe 0.000 0.500 0.500\nFe 0.500 0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.000 0.500 0.000\nFe 0.250 0.250 0.250\nFe 0.250 0.750 0.250\nFe 0.250 0.250 0.750\nFe 0.750 0.250 0.250\nFe 0.750 0.750 0.250\nFe 0.250 0.750 0.750\nFe 0.750 0.250 0.750\nFe 0.750 0.750 0.750\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZnBi.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.11), 17.6\u00b0(0.06), 24.9\u00b0(0.26), 29.3\u00b0(1.0), 30.7\u00b0(0.41), 43.9\u00b0(0.12), 46.7\u00b0(0.35), 51.2\u00b0(0.32), 57.7\u00b0(0.05), 60.1\u00b0(0.14), 60.9\u00b0(0.16), 69.7\u00b0(0.07), 71.8\u00b0(0.25), 75.3\u00b0(0.05), 82.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64364", "output": "7.14 7.14 7.14\n60 60 60\nBa 0.129 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.129 0.624\nBa 0.624 0.624 0.129\nZn 0.000 0.000 0.000\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNiPH.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.37), 26.4\u00b0(0.52), 33.2\u00b0(0.15), 34.1\u00b0(1.0), 35.5\u00b0(0.74), 37.2\u00b0(0.3), 41.7\u00b0(0.87), 47.7\u00b0(0.64), 55.4\u00b0(0.12), 56.2\u00b0(0.26), 60.0\u00b0(0.34), 61.6\u00b0(0.2), 62.0\u00b0(0.26), 69.8\u00b0(0.19), 74.2\u00b0(0.09), 76.7\u00b0(0.21), 80.0\u00b0(0.08), 80.8\u00b0(0.12), 81.8\u00b0(0.11), 84.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188922", "output": "3.81 3.81 7.25\n90 90 90\nY 0.500 0.000 0.670\nY -0.000 0.500 0.330\nNi 0.500 0.500 -0.000\nNi 0.000 -0.000 -0.000\nP 0.000 0.500 0.827\nP 0.500 0.000 0.173\nH 0.000 0.000 0.500\nH 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeN2O4F2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.63), 18.1\u00b0(0.6), 19.6\u00b0(0.24), 21.1\u00b0(0.82), 24.5\u00b0(1.0), 24.7\u00b0(0.92), 25.3\u00b0(0.67), 27.0\u00b0(0.24), 29.0\u00b0(0.59), 29.5\u00b0(0.4), 30.9\u00b0(0.31), 31.8\u00b0(0.88), 34.2\u00b0(0.45), 35.9\u00b0(0.28), 37.0\u00b0(0.28), 38.8\u00b0(0.38), 41.1\u00b0(0.54), 42.9\u00b0(0.26), 45.0\u00b0(0.39), 50.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158608", "output": "4.58 5.05 6.17\n79 89 80\nXe -0.000 -0.000 -0.000\nN 0.493 0.361 0.426\nN 0.507 0.638 0.574\nO 0.270 0.391 0.319\nO 0.710 0.188 0.459\nO 0.290 0.811 0.541\nO 0.730 0.609 0.681\nF 0.693 0.755 0.136\nF 0.307 0.245 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLa.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.81), 23.7\u00b0(0.62), 26.0\u00b0(1.0), 28.6\u00b0(0.44), 35.4\u00b0(0.8), 37.1\u00b0(0.38), 39.0\u00b0(0.18), 44.5\u00b0(0.44), 48.4\u00b0(0.08), 52.5\u00b0(0.08), 53.5\u00b0(0.12), 54.9\u00b0(0.07), 55.8\u00b0(0.23), 59.3\u00b0(0.17), 60.4\u00b0(0.17), 61.8\u00b0(0.1), 62.5\u00b0(0.14), 65.8\u00b0(0.27), 75.0\u00b0(0.09), 80.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139265", "output": "3.43 3.43 7.52\n90 90 90\nK 0.000 0.000 0.750\nLa 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Ga5.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.12), 25.0\u00b0(0.45), 26.1\u00b0(0.44), 29.1\u00b0(0.3), 32.6\u00b0(0.59), 33.4\u00b0(0.35), 38.7\u00b0(0.27), 41.6\u00b0(0.75), 44.3\u00b0(0.58), 44.7\u00b0(1.0), 49.2\u00b0(0.23), 49.6\u00b0(0.17), 51.5\u00b0(0.21), 64.5\u00b0(0.1), 70.6\u00b0(0.6), 85.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163382", "output": "7.10 7.10 7.10\n104 104 119\nMg 0.701 0.701 0.403\nMg 0.701 0.299 0.000\nMg 0.299 0.701 -0.000\nMg 0.299 0.299 0.597\nGa 0.817 0.520 0.703\nGa 0.114 0.817 0.297\nGa 0.520 0.817 0.703\nGa 0.817 0.114 0.297\nGa 0.294 0.294 -0.000\nGa 0.706 0.706 0.000\nGa 0.886 0.183 0.703\nGa 0.183 0.480 0.297\nGa 0.183 0.886 0.703\nGa 0.480 0.183 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb.\nThe XRD pattern shows main peaks at: 38.4\u00b0(1.0), 55.4\u00b0(0.17), 69.4\u00b0(0.33), 82.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-934", "output": "2.87 2.87 2.87\n109 109 109\nNb -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCu2Se2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.14), 24.9\u00b0(0.12), 29.7\u00b0(1.0), 32.7\u00b0(0.16), 35.1\u00b0(0.49), 39.2\u00b0(0.22), 46.9\u00b0(0.3), 50.8\u00b0(0.35), 56.5\u00b0(0.33), 68.5\u00b0(0.09), 71.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12834", "output": "3.88 3.88 7.65\n104 104 90\nTl 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nSe 0.641 0.641 0.283\nSe 0.359 0.359 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd4Si5.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.2), 26.7\u00b0(0.43), 28.6\u00b0(0.17), 30.8\u00b0(0.07), 32.5\u00b0(1.0), 35.6\u00b0(0.12), 39.9\u00b0(0.07), 41.7\u00b0(0.14), 42.9\u00b0(0.09), 45.9\u00b0(0.11), 50.2\u00b0(0.15), 51.0\u00b0(0.09), 51.4\u00b0(0.07), 55.0\u00b0(0.06), 57.4\u00b0(0.15), 63.7\u00b0(0.08), 70.4\u00b0(0.11), 71.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177496", "output": "3.96 4.33 12.65\n80 90 90\nNd 0.250 0.570 0.860\nNd 0.750 0.431 0.139\nNd 0.250 0.299 0.402\nNd 0.750 0.702 0.596\nSi 0.250 0.171 0.657\nSi 0.750 0.828 0.343\nSi 0.250 0.887 0.225\nSi 0.750 0.111 0.778\nSi 0.250 0.982 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErFe4Ge2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.12), 25.8\u00b0(0.22), 35.2\u00b0(0.58), 36.1\u00b0(0.38), 37.1\u00b0(1.0), 38.2\u00b0(0.49), 42.2\u00b0(0.31), 42.7\u00b0(0.42), 44.8\u00b0(0.5), 48.6\u00b0(0.37), 53.2\u00b0(0.11), 55.4\u00b0(0.15), 58.8\u00b0(0.16), 60.3\u00b0(0.26), 63.7\u00b0(0.11), 69.5\u00b0(0.22), 72.5\u00b0(0.14), 76.4\u00b0(0.13), 77.5\u00b0(0.11), 80.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12311", "output": "4.04 6.60 7.58\n90 90 90\nEr 0.000 0.500 0.500\nEr 0.500 0.000 0.000\nFe 0.000 0.065 0.351\nFe 0.500 0.565 0.149\nFe 0.000 0.642 0.879\nFe 0.000 0.358 0.121\nFe 0.500 0.142 0.621\nFe 0.500 0.435 0.851\nFe 0.000 0.935 0.649\nFe 0.500 0.858 0.379\nGe 0.000 0.756 0.185\nGe 0.500 0.744 0.685\nGe 0.000 0.244 0.815\nGe 0.500 0.256 0.315"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZrMoRh.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 38.8\u00b0(1.0), 56.0\u00b0(0.18), 70.2\u00b0(0.35), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187447", "output": "4.65 4.65 4.65\n60 60 60\nRh 0.500 0.500 0.500\nMo -0.000 0.000 -0.000\nHf 0.750 0.750 0.750\nZr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCo2S5.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 19.3\u00b0(0.46), 25.9\u00b0(0.45), 27.9\u00b0(0.05), 28.7\u00b0(0.44), 29.5\u00b0(0.24), 30.4\u00b0(0.11), 36.8\u00b0(0.24), 39.2\u00b0(0.07), 40.3\u00b0(0.39), 42.6\u00b0(0.11), 43.2\u00b0(0.32), 50.4\u00b0(0.11), 51.3\u00b0(0.21), 53.4\u00b0(0.06), 54.3\u00b0(0.24), 64.8\u00b0(0.07), 67.7\u00b0(0.07), 75.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10826", "output": "6.39 3.56 13.22\n90 89 90\nMg 0.091 0.500 0.250\nMg 0.909 0.000 0.750\nCo 0.529 0.000 0.102\nCo 0.471 0.500 0.898\nCo 0.471 0.500 0.602\nCo 0.529 0.000 0.398\nS 0.639 0.500 0.750\nS 0.361 0.000 0.250\nS 0.345 0.500 0.053\nS 0.655 0.000 0.947\nS 0.345 0.500 0.447\nS 0.655 0.000 0.553\nS 0.836 0.000 0.332\nS 0.164 0.500 0.668\nS 0.164 0.500 0.832\nS 0.836 0.000 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2HgSb.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 48.2\u00b0(0.17), 60.1\u00b0(0.34), 70.6\u00b0(0.12), 80.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99763", "output": "5.34 5.34 5.34\n60 60 60\nEu 0.250 0.250 0.250\nEu 0.750 0.750 0.750\nHg 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFeRh.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.38), 34.3\u00b0(0.74), 40.8\u00b0(0.2), 45.3\u00b0(1.0), 47.0\u00b0(0.51), 51.6\u00b0(0.12), 63.1\u00b0(0.08), 64.0\u00b0(0.21), 68.7\u00b0(0.16), 79.1\u00b0(0.14), 82.3\u00b0(0.15), 83.1\u00b0(0.1), 84.5\u00b0(0.12), 86.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180335", "output": "4.82 4.82 4.82\n147 147 47\nBe -0.000 -0.000 0.000\nFe 0.653 0.653 -0.000\nRh 0.347 0.347 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IN.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.17), 18.1\u00b0(0.52), 26.0\u00b0(0.81), 26.4\u00b0(1.0), 29.8\u00b0(0.41), 33.7\u00b0(0.16), 34.2\u00b0(0.77), 35.0\u00b0(0.36), 38.5\u00b0(0.4), 39.0\u00b0(0.17), 40.3\u00b0(0.17), 40.8\u00b0(0.21), 41.9\u00b0(0.25), 43.4\u00b0(0.11), 45.2\u00b0(0.14), 46.7\u00b0(0.13), 50.4\u00b0(0.12), 50.9\u00b0(0.11), 52.8\u00b0(0.11), 57.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116178", "output": "5.97 7.68 3.01\n109 118 98\nI 0.031 0.021 -0.108\nI 0.335 0.624 0.724\nN 0.724 0.405 0.424\nN 0.643 0.239 0.194"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3BrO.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.51), 37.3\u00b0(1.0), 46.1\u00b0(0.19), 53.8\u00b0(0.17), 60.7\u00b0(0.21), 67.3\u00b0(0.3), 79.5\u00b0(0.1), 85.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120022", "output": "3.41 3.41 3.41\n90 90 90\nH 0.000 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nBr 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Cl.\nThe XRD pattern shows main peaks at: 15.7\u00b0(1.0), 29.7\u00b0(0.18), 31.0\u00b0(0.17), 31.6\u00b0(0.08), 32.5\u00b0(0.26), 35.3\u00b0(0.18), 37.1\u00b0(0.17), 39.7\u00b0(0.16), 41.3\u00b0(0.11), 48.3\u00b0(0.07), 51.7\u00b0(0.06), 52.6\u00b0(0.05), 54.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136912", "output": "7.74 3.48 6.05\n151 84 114\nLi 0.175 0.579 0.860\nLi 0.644 -0.133 -0.276\nCl 0.910 0.723 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSnO2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.39), 26.4\u00b0(0.6), 29.6\u00b0(0.17), 32.5\u00b0(1.0), 40.0\u00b0(0.31), 42.3\u00b0(0.48), 44.5\u00b0(0.09), 50.5\u00b0(0.73), 54.3\u00b0(0.1), 61.3\u00b0(0.13), 63.0\u00b0(0.09), 68.0\u00b0(0.15), 71.1\u00b0(0.38), 75.8\u00b0(0.1), 77.4\u00b0(0.09), 83.4\u00b0(0.19), 86.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184605", "output": "3.02 3.02 6.76\n90 90 90\nSc 0.500 0.500 0.568\nSn -0.000 -0.000 0.066\nO 0.000 0.000 0.523\nO 0.500 0.500 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl2O2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.61), 21.4\u00b0(0.24), 24.4\u00b0(0.19), 25.6\u00b0(1.0), 30.2\u00b0(0.14), 31.5\u00b0(0.47), 35.7\u00b0(0.11), 36.2\u00b0(0.26), 37.8\u00b0(0.07), 38.3\u00b0(0.15), 44.1\u00b0(0.16), 47.3\u00b0(0.06), 49.9\u00b0(0.24), 52.7\u00b0(0.13), 53.4\u00b0(0.06), 57.9\u00b0(0.08), 67.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5521", "output": "5.70 5.79 7.84\n79 68 60\nS 0.250 0.500 0.500\nS -0.000 -0.000 0.000\nCl 0.378 0.785 0.412\nCl 0.039 0.285 0.088\nCl 0.412 0.715 0.912\nCl 0.574 0.215 0.588\nO -0.000 0.602 0.656\nO 0.906 0.102 0.844\nO 0.257 0.398 0.344\nO 0.851 0.898 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeReB.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 34.5\u00b0(0.39), 49.7\u00b0(0.39), 59.0\u00b0(0.45), 61.9\u00b0(0.11), 72.9\u00b0(0.06), 80.7\u00b0(0.16), 83.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51278", "output": "3.67 3.67 3.67\n60 60 60\nBe 0.500 0.500 0.500\nRe 0.250 0.250 0.250\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PbF.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.3), 30.9\u00b0(1.0), 36.4\u00b0(0.18), 44.3\u00b0(0.18), 48.5\u00b0(0.09), 55.0\u00b0(0.39), 58.6\u00b0(0.06), 64.4\u00b0(0.12), 67.8\u00b0(0.06), 73.2\u00b0(0.15), 89.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185872", "output": "5.79 5.79 5.79\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nPb 0.500 0.500 0.500\nF 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbY3.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.07), 30.9\u00b0(1.0), 35.9\u00b0(0.47), 51.6\u00b0(0.35), 61.4\u00b0(0.41), 64.4\u00b0(0.11), 76.0\u00b0(0.05), 84.3\u00b0(0.16), 87.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78998", "output": "6.13 6.13 6.13\n131 131 70\nTb 0.000 0.000 0.000\nY 0.750 0.250 0.500\nY 0.250 0.750 0.500\nY 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErGaNi.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.24), 34.1\u00b0(0.06), 35.1\u00b0(0.4), 36.3\u00b0(1.0), 39.3\u00b0(0.15), 42.1\u00b0(0.13), 42.8\u00b0(0.54), 56.5\u00b0(0.07), 57.3\u00b0(0.14), 59.4\u00b0(0.09), 60.6\u00b0(0.09), 61.6\u00b0(0.09), 65.2\u00b0(0.07), 70.0\u00b0(0.16), 74.1\u00b0(0.09), 79.1\u00b0(0.06), 81.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151968", "output": "4.23 6.73 7.32\n90 90 90\nEr 0.250 0.981 0.306\nEr 0.750 0.519 0.806\nEr 0.750 0.019 0.694\nEr 0.250 0.481 0.194\nGa 0.250 0.327 0.575\nGa 0.750 0.173 0.075\nGa 0.750 0.673 0.425\nGa 0.250 0.827 0.925\nNi 0.250 0.217 0.902\nNi 0.750 0.283 0.402\nNi 0.750 0.783 0.098\nNi 0.250 0.717 0.598"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3MnF6.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.76), 19.3\u00b0(0.51), 19.9\u00b0(0.29), 21.8\u00b0(0.31), 22.6\u00b0(0.77), 31.2\u00b0(1.0), 32.0\u00b0(0.75), 32.9\u00b0(0.25), 36.5\u00b0(0.63), 37.5\u00b0(0.32), 38.6\u00b0(0.24), 44.4\u00b0(0.49), 46.1\u00b0(0.82), 51.0\u00b0(0.19), 52.1\u00b0(0.23), 52.4\u00b0(0.2), 55.4\u00b0(0.59), 56.3\u00b0(0.23), 57.2\u00b0(0.34), 58.6\u00b0(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57127", "output": "5.45 5.69 9.67\n90 122 90\nNa 0.234 0.440 0.247\nNa 0.766 0.940 0.253\nNa 0.766 0.560 0.753\nNa 0.234 0.060 0.747\nNa 0.500 0.500 -0.000\nNa 0.500 0.000 0.500\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nF 0.359 0.441 0.737\nF 0.641 0.941 0.763\nF 0.221 0.826 0.939\nF 0.779 0.326 0.561\nF 0.779 0.174 0.061\nF 0.096 0.279 0.932\nF 0.904 0.721 0.068\nF 0.096 0.221 0.432\nF 0.359 0.059 0.237\nF 0.904 0.779 0.568\nF 0.221 0.674 0.439\nF 0.641 0.559 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZrN2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 31.4\u00b0(0.4), 33.0\u00b0(0.1), 35.6\u00b0(0.99), 46.2\u00b0(0.55), 56.0\u00b0(0.22), 58.7\u00b0(0.19), 60.7\u00b0(0.2), 66.5\u00b0(0.09), 68.1\u00b0(0.14), 75.4\u00b0(0.11), 78.0\u00b0(0.08), 78.7\u00b0(0.08), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86400", "output": "3.29 3.29 5.43\n89 89 119\nLi 0.333 0.667 0.615\nLi 0.667 0.333 0.385\nZr 0.000 0.000 0.000\nN 0.333 0.667 0.225\nN 0.667 0.333 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe2S.\nThe XRD pattern shows main peaks at: 2.4\u00b0(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28598", "output": "3.35 3.35 36.16\n90 89 120\nTe 0.333 0.667 0.333\nTe 0.333 0.667 0.227\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.655\nW 0.333 0.667 0.473\nW 0.667 0.333 0.280\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.519\nSe 0.333 0.667 0.609\nS 0.667 0.333 0.053\nS 0.667 0.333 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiPO4.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.91), 25.1\u00b0(0.44), 30.7\u00b0(0.46), 32.4\u00b0(0.25), 34.2\u00b0(1.0), 36.3\u00b0(0.48), 37.9\u00b0(0.11), 38.9\u00b0(0.11), 41.4\u00b0(0.25), 45.3\u00b0(0.13), 50.7\u00b0(0.12), 51.5\u00b0(0.1), 53.6\u00b0(0.42), 54.2\u00b0(0.17), 58.9\u00b0(0.19), 60.4\u00b0(0.2), 64.0\u00b0(0.13), 69.0\u00b0(0.13), 69.7\u00b0(0.11), 79.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47058", "output": "5.40 6.17 5.40\n76 61 103\nLi 0.807 0.250 0.807\nLi 0.557 0.750 0.557\nNi 0.443 0.250 0.443\nNi 0.193 0.750 0.193\nP 0.122 0.250 0.122\nP 0.872 0.750 0.872\nO 0.778 0.104 0.270\nO 0.295 0.089 0.161\nO 0.750 0.589 0.206\nO 0.874 0.604 0.673\nO 0.161 0.411 0.295\nO 0.270 0.396 0.778\nO 0.673 0.896 0.874\nO 0.206 0.911 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNiN.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.07), 35.7\u00b0(0.37), 36.1\u00b0(1.0), 51.4\u00b0(0.19), 52.5\u00b0(0.09), 64.4\u00b0(0.3), 65.1\u00b0(0.13), 75.7\u00b0(0.06), 76.5\u00b0(0.1), 86.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108182", "output": "3.55 3.55 6.98\n90 90 90\nCa 0.000 0.000 0.750\nCa 0.000 0.000 0.250\nNi 0.500 0.500 0.000\nNi 0.500 0.500 0.500\nN 0.500 0.000 0.500\nN 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuPO4F.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.31), 18.5\u00b0(0.51), 19.1\u00b0(0.81), 22.7\u00b0(0.3), 26.2\u00b0(0.74), 27.3\u00b0(1.0), 30.3\u00b0(0.72), 35.0\u00b0(0.39), 37.2\u00b0(0.54), 41.8\u00b0(0.29), 43.7\u00b0(0.12), 46.3\u00b0(0.11), 48.0\u00b0(0.18), 49.5\u00b0(0.18), 53.2\u00b0(0.12), 55.0\u00b0(0.1), 56.4\u00b0(0.23), 57.9\u00b0(0.16), 59.5\u00b0(0.16), 60.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34831", "output": "5.19 5.19 7.17\n104 109 98\nLi 0.432 0.076 0.803\nLi 0.568 0.924 0.197\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nP 0.879 0.544 0.238\nP 0.121 0.456 0.762\nO 0.175 0.311 0.931\nO 0.329 0.355 0.660\nO 0.671 0.645 0.340\nO 0.816 0.354 0.600\nO 0.825 0.689 0.069\nO 0.184 0.646 0.400\nO 0.219 0.772 0.868\nO 0.781 0.228 0.132\nF 0.685 0.895 0.742\nF 0.315 0.105 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrW3.\nThe XRD pattern shows main peaks at: 37.4\u00b0(0.53), 38.2\u00b0(1.0), 53.9\u00b0(0.19), 56.4\u00b0(0.08), 68.0\u00b0(0.38), 69.6\u00b0(0.16), 79.7\u00b0(0.06), 81.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127676", "output": "3.26 4.81 4.81\n90 90 90\nPr 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 25.8\u00b0(0.12), 27.9\u00b0(0.14), 37.2\u00b0(0.98), 38.0\u00b0(1.0), 38.7\u00b0(0.21), 41.1\u00b0(0.08), 42.5\u00b0(0.43), 44.3\u00b0(0.52), 52.9\u00b0(0.05), 56.0\u00b0(0.05), 63.0\u00b0(0.34), 64.4\u00b0(0.07), 71.5\u00b0(0.07), 74.3\u00b0(0.13), 74.8\u00b0(0.14), 76.3\u00b0(0.07), 80.3\u00b0(0.08), 83.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152324", "output": "4.25 5.87 8.57\n90 90 90\nTl 0.250 0.829 0.600\nTl 0.750 0.671 0.100\nTl 0.750 0.171 0.400\nTl 0.250 0.329 0.900\nPd 0.250 0.853 0.926\nPd 0.750 0.647 0.426\nPd 0.750 0.147 0.074\nPd 0.250 0.353 0.574\nPd 0.250 0.917 0.266\nPd 0.750 0.583 0.766\nPd 0.750 0.083 0.734\nPd 0.250 0.417 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaO.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 30.9\u00b0(0.31), 38.2\u00b0(0.46), 44.3\u00b0(0.66), 49.8\u00b0(0.13), 59.7\u00b0(0.25), 69.0\u00b0(0.07), 73.2\u00b0(0.13), 81.3\u00b0(0.09), 85.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136276", "output": "4.72 4.72 4.11\n90 90 120\nRb 0.667 0.333 0.000\nCa 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3GeS3.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.06), 13.4\u00b0(0.46), 14.3\u00b0(1.0), 25.1\u00b0(0.26), 28.3\u00b0(0.33), 28.9\u00b0(0.49), 30.4\u00b0(0.28), 30.9\u00b0(0.79), 31.5\u00b0(0.37), 31.9\u00b0(0.57), 33.6\u00b0(0.17), 37.2\u00b0(0.18), 39.1\u00b0(0.25), 39.7\u00b0(0.13), 44.1\u00b0(0.17), 49.0\u00b0(0.15), 51.1\u00b0(0.11), 53.9\u00b0(0.13), 54.3\u00b0(0.24), 60.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11193", "output": "7.54 7.54 8.17\n104 104 109\nK 0.216 0.216 0.684\nK 0.784 0.784 0.316\nK 0.000 0.500 0.000\nK 0.500 -0.000 0.000\nK 0.335 0.665 0.500\nK 0.665 0.335 0.500\nGe 0.880 0.880 0.843\nGe 0.120 0.120 0.157\nS 0.248 0.948 0.303\nS 0.052 0.752 0.697\nS 0.628 0.628 0.860\nS 0.372 0.372 0.140\nS 0.752 0.052 0.697\nS 0.948 0.248 0.303"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Tc2Mo.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.15), 40.9\u00b0(1.0), 50.7\u00b0(0.06), 59.5\u00b0(0.13), 74.7\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191852", "output": "3.11 3.11 9.40\n90 90 90\nTi -0.000 0.000 -0.000\nTi 0.000 0.000 0.674\nTi -0.000 -0.000 0.326\nTc 0.500 0.500 0.834\nTc 0.500 0.500 0.166\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaB2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.49), 26.7\u00b0(0.48), 32.5\u00b0(1.0), 37.1\u00b0(0.58), 37.6\u00b0(0.95), 46.6\u00b0(0.32), 50.9\u00b0(0.18), 53.5\u00b0(0.16), 54.3\u00b0(0.21), 55.0\u00b0(0.14), 56.7\u00b0(0.18), 60.7\u00b0(0.14), 61.3\u00b0(0.1), 61.8\u00b0(0.21), 67.5\u00b0(0.12), 70.8\u00b0(0.1), 72.8\u00b0(0.06), 78.2\u00b0(0.06), 80.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133764", "output": "4.11 3.68 3.12\n65 56 76\nGa 0.873 -0.028 0.004\nB 0.374 0.523 0.728\nB 0.371 0.420 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3As.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.48), 17.1\u00b0(0.64), 22.7\u00b0(0.34), 26.6\u00b0(0.12), 29.1\u00b0(0.08), 30.4\u00b0(0.3), 30.8\u00b0(1.0), 31.2\u00b0(0.52), 34.5\u00b0(0.12), 38.9\u00b0(0.16), 39.8\u00b0(0.17), 43.8\u00b0(0.2), 44.3\u00b0(0.86), 54.7\u00b0(0.2), 55.2\u00b0(0.18), 64.0\u00b0(0.05), 65.0\u00b0(0.06), 72.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138419", "output": "7.07 9.18 4.14\n132 125 49\nCa 0.124 0.854 0.047\nCa 0.788 0.526 0.718\nCa 0.460 0.183 0.375\nAs 0.624 0.854 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnP.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 28.5\u00b0(0.16), 37.9\u00b0(0.29), 46.0\u00b0(0.42), 50.2\u00b0(0.18), 52.5\u00b0(0.12), 57.5\u00b0(0.11), 73.7\u00b0(0.05), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100935", "output": "3.63 3.63 6.15\n90 90 90\nLi 0.000 0.500 0.352\nLi 0.500 0.000 0.648\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nP 0.000 0.500 0.771\nP 0.500 0.000 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBiSe2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.44), 20.3\u00b0(0.14), 23.6\u00b0(0.53), 23.9\u00b0(0.49), 28.8\u00b0(1.0), 31.3\u00b0(0.18), 37.8\u00b0(0.56), 41.2\u00b0(0.38), 41.8\u00b0(0.38), 43.0\u00b0(0.08), 46.9\u00b0(0.15), 48.2\u00b0(0.31), 56.0\u00b0(0.09), 57.8\u00b0(0.08), 59.7\u00b0(0.12), 60.2\u00b0(0.25), 65.2\u00b0(0.13), 67.6\u00b0(0.18), 72.8\u00b0(0.18), 81.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117751", "output": "4.38 4.38 7.45\n90 90 90\nRb 0.500 0.500 0.542\nBi 0.000 0.000 0.060\nSe 0.000 0.000 0.405\nSe 0.500 0.500 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPd2.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.24), 32.5\u00b0(0.43), 36.2\u00b0(0.44), 36.7\u00b0(0.43), 38.4\u00b0(0.87), 39.5\u00b0(1.0), 39.8\u00b0(0.67), 40.7\u00b0(0.33), 42.7\u00b0(0.29), 43.7\u00b0(0.48), 44.7\u00b0(0.25), 46.2\u00b0(0.12), 47.1\u00b0(0.17), 52.7\u00b0(0.36), 68.0\u00b0(0.27), 68.6\u00b0(0.14), 70.1\u00b0(0.15), 70.8\u00b0(0.21), 72.8\u00b0(0.17), 77.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151052", "output": "9.04 9.04 7.02\n90 90 157\nSb 0.557 0.443 0.197\nSb 0.443 0.557 0.697\nSb 0.205 0.795 0.727\nSb 0.795 0.205 0.227\nPd 0.961 0.039 0.005\nPd 0.039 0.961 0.505\nPd 0.175 0.825 0.106\nPd 0.825 0.175 0.606\nPd 0.330 0.670 0.952\nPd 0.670 0.330 0.452\nPd 0.587 0.413 0.826\nPd 0.413 0.587 0.326"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3F.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.07), 25.7\u00b0(0.05), 31.6\u00b0(1.0), 36.6\u00b0(0.48), 52.8\u00b0(0.26), 62.8\u00b0(0.31), 65.9\u00b0(0.08), 86.4\u00b0(0.12), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125020", "output": "4.91 4.91 4.91\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Pa.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 38.3\u00b0(0.5), 55.3\u00b0(0.32), 65.9\u00b0(0.41), 69.2\u00b0(0.12), 82.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126119", "output": "4.70 4.70 4.70\n90 90 90\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000\nPa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CsK2Sb.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.31), 29.4\u00b0(1.0), 36.3\u00b0(0.09), 42.1\u00b0(0.19), 47.4\u00b0(0.14), 52.2\u00b0(0.4), 61.1\u00b0(0.12), 69.2\u00b0(0.16), 84.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22672", "output": "6.07 6.07 6.07\n60 60 60\nCs 0.500 0.500 0.500\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb12Ni6Pb.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.42), 32.0\u00b0(0.46), 34.6\u00b0(1.0), 37.1\u00b0(0.18), 55.3\u00b0(0.3), 57.0\u00b0(0.15), 58.7\u00b0(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144310", "output": "8.39 8.39 8.39\n109 109 109\nTb 0.812 0.695 0.507\nTb 0.883 0.188 0.695\nTb 0.117 0.812 0.305\nTb 0.507 0.812 0.695\nTb 0.305 0.117 0.812\nTb 0.695 0.883 0.188\nTb 0.493 0.188 0.305\nTb 0.695 0.507 0.812\nTb 0.812 0.305 0.117\nTb 0.188 0.695 0.883\nTb 0.188 0.305 0.493\nTb 0.305 0.493 0.188\nNi 0.500 0.124 0.624\nNi 0.876 0.376 0.500\nNi 0.124 0.624 0.500\nNi 0.376 0.500 0.876\nNi 0.624 0.500 0.124\nNi 0.500 0.876 0.376\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbI2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.38), 27.1\u00b0(1.0), 37.8\u00b0(0.85), 47.8\u00b0(0.22), 53.3\u00b0(0.05), 55.2\u00b0(0.29), 55.8\u00b0(0.14), 60.8\u00b0(0.22), 62.5\u00b0(0.2), 74.4\u00b0(0.12), 76.5\u00b0(0.11), 80.8\u00b0(0.09), 82.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184929", "output": "6.59 6.59 3.44\n90 90 120\nRb 0.000 -0.000 -0.000\nI 0.333 0.667 0.000\nI 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaY3Sc4O12.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.23), 25.0\u00b0(0.18), 31.0\u00b0(0.2), 31.8\u00b0(1.0), 32.6\u00b0(0.22), 33.0\u00b0(0.07), 38.0\u00b0(0.07), 38.5\u00b0(0.07), 39.8\u00b0(0.09), 40.8\u00b0(0.09), 45.6\u00b0(0.3), 46.5\u00b0(0.07), 47.1\u00b0(0.12), 51.7\u00b0(0.17), 55.7\u00b0(0.09), 56.1\u00b0(0.11), 57.1\u00b0(0.11), 57.6\u00b0(0.25), 61.9\u00b0(0.08), 66.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170550", "output": "5.50 5.77 7.98\n90 90 90\nLa 0.488 0.448 0.250\nY 0.021 0.939 0.250\nY 0.519 0.567 0.750\nY 0.983 0.060 0.750\nSc 0.498 0.003 0.996\nSc 0.002 0.501 0.505\nSc 0.498 0.003 0.504\nSc 0.002 0.501 0.995\nO 0.628 0.036 0.250\nO 0.902 0.554 0.250\nO 0.370 0.946 0.750\nO 0.132 0.440 0.750\nO 0.802 0.802 0.929\nO 0.690 0.308 0.568\nO 0.184 0.188 0.439\nO 0.302 0.703 0.056\nO 0.184 0.188 0.061\nO 0.302 0.703 0.444\nO 0.802 0.802 0.571\nO 0.690 0.308 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuBr3.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.91), 21.5\u00b0(0.64), 21.9\u00b0(0.18), 24.4\u00b0(0.51), 32.6\u00b0(0.5), 33.0\u00b0(1.0), 35.0\u00b0(0.16), 36.4\u00b0(0.3), 38.7\u00b0(0.13), 41.1\u00b0(0.13), 41.7\u00b0(0.15), 43.9\u00b0(0.2), 44.7\u00b0(0.13), 50.0\u00b0(0.37), 51.1\u00b0(0.14), 57.7\u00b0(0.12), 60.8\u00b0(0.15), 61.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12746", "output": "7.32 7.30 8.37\n63 64 59\nRb 0.269 0.231 0.231\nRb 0.731 0.769 0.769\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nBr 0.204 0.257 0.816\nBr 0.277 0.743 0.184\nBr 0.796 0.743 0.184\nBr 0.723 0.257 0.816\nBr 0.722 0.199 0.357\nBr 0.278 0.801 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2MgTiO6.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.96), 23.5\u00b0(0.61), 25.8\u00b0(0.31), 31.9\u00b0(0.36), 32.9\u00b0(0.99), 33.4\u00b0(1.0), 33.8\u00b0(0.53), 34.1\u00b0(0.42), 40.0\u00b0(0.28), 41.2\u00b0(0.23), 41.9\u00b0(0.22), 47.2\u00b0(0.36), 48.0\u00b0(0.32), 48.6\u00b0(0.33), 48.9\u00b0(0.18), 53.4\u00b0(0.4), 54.3\u00b0(0.14), 58.8\u00b0(0.16), 59.6\u00b0(0.27), 60.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133323", "output": "5.61 5.31 9.18\n55 90 90\nYb 0.066 0.726 0.753\nYb 0.934 0.274 0.247\nYb 0.566 0.274 0.747\nYb 0.434 0.726 0.253\nMg 0.500 0.500 0.000\nMg 0.000 0.500 0.500\nTi 0.500 0.000 0.500\nTi 0.000 0.000 0.000\nO 0.697 0.344 0.452\nO 0.303 0.656 0.548\nO 0.712 0.754 0.055\nO 0.288 0.246 0.945\nO 0.212 0.246 0.445\nO 0.533 0.144 0.255\nO 0.033 0.856 0.245\nO 0.967 0.144 0.755\nO 0.803 0.344 0.952\nO 0.467 0.856 0.745\nO 0.788 0.754 0.555\nO 0.197 0.656 0.048"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CuAg.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.05), 34.0\u00b0(1.0), 48.8\u00b0(0.19), 60.8\u00b0(0.37), 71.5\u00b0(0.11), 81.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157196", "output": "5.28 5.28 5.28\n60 60 60\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nCu 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCr2Se3S.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.27), 16.1\u00b0(0.22), 30.5\u00b0(0.08), 31.9\u00b0(0.9), 32.3\u00b0(1.0), 33.5\u00b0(0.2), 38.3\u00b0(0.12), 41.6\u00b0(0.61), 42.2\u00b0(0.57), 42.6\u00b0(0.18), 49.8\u00b0(0.36), 50.1\u00b0(0.63), 54.8\u00b0(0.23), 55.9\u00b0(0.09), 60.4\u00b0(0.13), 63.4\u00b0(0.13), 66.8\u00b0(0.15), 67.6\u00b0(0.09), 83.8\u00b0(0.12), 84.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110209", "output": "6.84 6.84 6.29\n63 63 31\nMn 0.999 0.999 0.986\nCr 0.744 0.744 0.238\nCr 0.262 0.262 0.761\nSe 0.123 0.123 0.206\nSe 0.636 0.636 0.697\nSe 0.370 0.370 0.298\nS 0.866 0.866 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2In.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.11), 26.8\u00b0(0.4), 31.6\u00b0(0.17), 37.9\u00b0(1.0), 38.6\u00b0(0.69), 47.0\u00b0(0.09), 50.2\u00b0(0.25), 55.2\u00b0(0.22), 61.9\u00b0(0.08), 66.0\u00b0(0.06), 68.5\u00b0(0.14), 68.9\u00b0(0.21), 77.4\u00b0(0.07), 78.7\u00b0(0.2), 81.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189488", "output": "4.75 4.75 5.66\n90 90 120\nTi 0.333 0.667 0.750\nTi 0.667 0.333 0.250\nTi 0.000 0.000 -0.000\nTi 0.000 0.000 0.500\nIn 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBePb2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 34.1\u00b0(0.38), 35.0\u00b0(0.2), 35.5\u00b0(0.79), 44.0\u00b0(0.21), 49.7\u00b0(0.14), 50.4\u00b0(0.27), 56.9\u00b0(0.17), 57.5\u00b0(0.19), 63.1\u00b0(0.15), 64.0\u00b0(0.07), 68.6\u00b0(0.1), 75.4\u00b0(0.19), 84.6\u00b0(0.06), 85.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68421", "output": "5.89 5.89 5.89\n139 139 59\nLi 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nPb 0.000 0.000 0.000\nPb 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAl2Cd2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.61), 28.3\u00b0(0.16), 30.7\u00b0(0.19), 32.3\u00b0(1.0), 40.4\u00b0(0.34), 42.2\u00b0(0.34), 43.4\u00b0(0.16), 46.8\u00b0(0.05), 51.6\u00b0(0.18), 55.6\u00b0(0.14), 58.5\u00b0(0.12), 60.8\u00b0(0.06), 63.5\u00b0(0.08), 67.5\u00b0(0.07), 68.4\u00b0(0.21), 74.8\u00b0(0.12), 78.4\u00b0(0.09), 85.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158033", "output": "6.63 6.63 6.63\n140 140 56\nCa 0.000 0.000 0.000\nAl 0.391 0.391 -0.000\nAl 0.609 0.609 -0.000\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnN.\nThe XRD pattern shows main peaks at: 22.3\u00b0(1.0), 31.9\u00b0(0.07), 34.0\u00b0(0.32), 36.5\u00b0(0.31), 39.1\u00b0(0.43), 43.9\u00b0(0.17), 48.9\u00b0(0.33), 53.2\u00b0(0.11), 53.8\u00b0(0.14), 54.5\u00b0(0.11), 55.0\u00b0(0.09), 59.1\u00b0(0.12), 63.1\u00b0(0.16), 64.0\u00b0(0.16), 65.1\u00b0(0.07), 76.4\u00b0(0.05), 84.0\u00b0(0.07), 88.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119863", "output": "6.82 3.13 4.92\n90 90 90\nLi 0.609 0.250 0.897\nLi 0.109 0.250 0.603\nLi 0.391 0.750 0.103\nLi 0.891 0.750 0.397\nMn 0.623 0.250 0.414\nMn 0.123 0.250 0.086\nMn 0.377 0.750 0.586\nMn 0.877 0.750 0.914\nN 0.843 0.250 0.147\nN 0.343 0.250 0.353\nN 0.157 0.750 0.853\nN 0.657 0.750 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrBe2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.77), 26.9\u00b0(0.53), 29.4\u00b0(0.8), 34.2\u00b0(0.44), 40.3\u00b0(1.0), 42.0\u00b0(0.49), 47.2\u00b0(0.17), 50.6\u00b0(0.38), 55.2\u00b0(0.23), 59.9\u00b0(0.08), 60.9\u00b0(0.16), 64.0\u00b0(0.17), 67.8\u00b0(0.15), 69.0\u00b0(0.13), 72.0\u00b0(0.18), 75.6\u00b0(0.31), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71175", "output": "4.30 4.30 3.31\n90 90 90\nMg 0.500 0.500 0.500\nZr 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2BiPt2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.16), 32.9\u00b0(1.0), 35.9\u00b0(0.48), 38.7\u00b0(0.08), 43.6\u00b0(0.27), 51.7\u00b0(0.19), 56.7\u00b0(0.09), 57.6\u00b0(0.06), 62.7\u00b0(0.3), 69.8\u00b0(0.19), 76.2\u00b0(0.06), 81.0\u00b0(0.1), 85.5\u00b0(0.07), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179604", "output": "6.88 6.88 6.88\n150 150 42\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nBi 0.000 0.000 -0.000\nPt 0.633 0.633 -0.000\nPt 0.367 0.367 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNb2Ru.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.05), 39.2\u00b0(1.0), 56.3\u00b0(0.08), 56.9\u00b0(0.15), 70.9\u00b0(0.14), 71.2\u00b0(0.28), 84.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187046", "output": "3.24 3.24 6.54\n90 90 90\nRu 0.500 0.500 -0.000\nNb -0.000 0.000 0.756\nNb 0.000 -0.000 0.244\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAu3.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 39.9\u00b0(0.2), 43.0\u00b0(0.3), 60.1\u00b0(0.24), 62.4\u00b0(0.11), 70.0\u00b0(0.15), 74.3\u00b0(0.24), 76.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37347", "output": "5.41 5.41 5.41\n134 134 66\nTl 0.000 0.000 0.000\nAu 0.750 0.250 0.500\nAu 0.250 0.750 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrN2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.1), 25.1\u00b0(1.0), 26.0\u00b0(0.74), 33.6\u00b0(0.2), 39.3\u00b0(0.35), 40.0\u00b0(0.14), 41.4\u00b0(0.39), 47.5\u00b0(0.17), 48.9\u00b0(0.26), 51.5\u00b0(0.07), 53.7\u00b0(0.15), 55.3\u00b0(0.21), 55.8\u00b0(0.18), 57.3\u00b0(0.11), 58.9\u00b0(0.08), 62.4\u00b0(0.07), 66.0\u00b0(0.23), 70.6\u00b0(0.08), 78.6\u00b0(0.07), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8279", "output": "3.72 5.17 5.06\n43 68 68\nCr 0.354 0.966 0.327\nCr 0.646 0.034 0.673\nN 0.144 0.131 0.581\nN 0.856 0.869 0.419\nN 0.397 0.343 0.863\nN 0.603 0.657 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4P2PdS8.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.55), 13.0\u00b0(0.26), 14.2\u00b0(0.53), 16.2\u00b0(1.0), 20.1\u00b0(0.31), 23.2\u00b0(0.37), 24.0\u00b0(0.19), 25.6\u00b0(0.28), 27.8\u00b0(0.81), 28.6\u00b0(0.4), 30.2\u00b0(0.37), 32.1\u00b0(0.17), 33.2\u00b0(0.43), 33.7\u00b0(0.42), 35.0\u00b0(0.18), 36.2\u00b0(0.31), 37.1\u00b0(0.17), 39.0\u00b0(0.3), 44.2\u00b0(0.21), 44.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40367", "output": "6.34 6.87 8.98\n88 82 84\nK 0.295 0.337 0.141\nK 0.752 0.213 0.469\nK 0.248 0.787 0.531\nK 0.705 0.663 0.859\nP 0.826 0.727 0.263\nP 0.174 0.273 0.737\nPd 0.000 0.000 0.000\nS 0.669 0.958 0.150\nS 0.780 0.466 0.179\nS 0.137 0.807 0.193\nS 0.755 0.737 0.491\nS 0.245 0.263 0.509\nS 0.863 0.193 0.807\nS 0.220 0.534 0.821\nS 0.331 0.042 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2Cl3.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.53), 25.0\u00b0(0.64), 26.9\u00b0(0.67), 29.5\u00b0(0.06), 30.7\u00b0(0.28), 37.0\u00b0(0.25), 40.4\u00b0(1.0), 46.4\u00b0(0.23), 47.5\u00b0(0.48), 52.9\u00b0(0.14), 55.4\u00b0(0.06), 61.3\u00b0(0.05), 64.0\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41030", "output": "6.64 6.64 7.16\n117 62 120\nAg 0.657 0.343 0.028\nAg 0.843 0.157 0.472\nAg 0.157 0.843 0.528\nAg 0.343 0.657 0.972\nCl 0.930 0.430 0.250\nCl 0.570 0.750 0.250\nCl 0.250 0.070 0.250\nCl 0.750 0.930 0.750\nCl 0.430 0.250 0.750\nCl 0.070 0.570 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnS3.\nThe XRD pattern shows main peaks at: 16.6\u00b0(1.0), 21.3\u00b0(0.29), 23.5\u00b0(0.74), 27.2\u00b0(0.1), 30.4\u00b0(0.37), 33.6\u00b0(0.64), 35.2\u00b0(0.22), 41.2\u00b0(0.36), 42.3\u00b0(0.35), 43.3\u00b0(0.27), 44.3\u00b0(0.15), 46.5\u00b0(0.13), 47.2\u00b0(0.11), 48.1\u00b0(0.1), 50.7\u00b0(0.18), 51.2\u00b0(0.11), 56.9\u00b0(0.16), 58.5\u00b0(0.11), 58.9\u00b0(0.14), 61.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179652", "output": "6.61 4.85 3.43\n62 123 116\nMn 0.181 0.694 0.497\nS 0.063 0.159 0.905\nS 0.457 0.831 0.211\nS 0.873 0.454 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2Mo2C3.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.1), 27.1\u00b0(0.14), 27.9\u00b0(0.11), 32.4\u00b0(0.52), 33.6\u00b0(0.58), 34.0\u00b0(1.0), 37.0\u00b0(0.87), 39.4\u00b0(0.09), 42.4\u00b0(0.2), 50.7\u00b0(0.11), 51.9\u00b0(0.12), 54.7\u00b0(0.16), 56.8\u00b0(0.15), 58.3\u00b0(0.15), 59.8\u00b0(0.08), 62.7\u00b0(0.09), 64.2\u00b0(0.11), 65.0\u00b0(0.12), 65.7\u00b0(0.12), 71.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94851", "output": "3.36 5.63 5.88\n107 106 90\nTm 0.615 0.819 0.230\nTm 0.385 0.181 0.770\nMo 0.852 0.631 0.703\nMo 0.148 0.369 0.297\nC -0.000 0.500 -0.000\nC 0.270 0.746 0.540\nC 0.730 0.254 0.460"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbIr2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.1), 28.9\u00b0(0.47), 41.4\u00b0(1.0), 51.2\u00b0(0.12), 59.9\u00b0(0.18), 67.9\u00b0(0.18), 75.4\u00b0(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38871", "output": "4.37 4.37 4.37\n60 60 59\nLi 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nIr 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPdRh.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.27), 28.2\u00b0(0.38), 36.5\u00b0(0.79), 39.7\u00b0(1.0), 49.4\u00b0(0.48), 55.0\u00b0(0.25), 58.3\u00b0(0.1), 70.0\u00b0(0.21), 72.1\u00b0(0.16), 72.9\u00b0(0.32), 79.1\u00b0(0.12), 85.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183735", "output": "4.54 4.54 3.16\n90 90 120\nCa -0.000 -0.000 0.000\nPd 0.333 0.667 0.500\nRh 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScIr.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.34), 32.9\u00b0(0.52), 39.7\u00b0(1.0), 44.0\u00b0(0.15), 56.0\u00b0(0.23), 58.8\u00b0(0.18), 63.4\u00b0(0.12), 69.0\u00b0(0.06), 73.3\u00b0(0.16), 76.2\u00b0(0.16), 78.0\u00b0(0.14), 85.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129588", "output": "3.14 3.14 4.12\n90 90 120\nSc 0.333 0.667 0.250\nIr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Te.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.82), 20.4\u00b0(0.83), 29.0\u00b0(1.0), 32.5\u00b0(0.46), 35.5\u00b0(0.49), 41.3\u00b0(0.73), 44.1\u00b0(0.21), 46.7\u00b0(0.17), 51.2\u00b0(0.31), 60.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134419", "output": "7.59 8.74 4.35\n60 125 150\nCa 0.544 0.075 0.548\nCa 0.597 0.575 0.601\nTe 0.040 0.076 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPd.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.06), 37.1\u00b0(1.0), 53.5\u00b0(0.17), 67.0\u00b0(0.38), 79.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14950", "output": "3.42 3.42 3.42\n90 90 90\nYb 0.500 0.500 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmBi5.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 39.0\u00b0(0.78), 48.3\u00b0(0.22), 56.4\u00b0(0.14), 63.7\u00b0(0.19), 70.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123849", "output": "4.62 4.62 11.30\n90 90 120\nSm 0.000 0.000 0.250\nBi 0.667 0.333 0.086\nBi 0.667 0.333 0.583\nBi 0.333 0.667 0.414\nBi 0.333 0.667 0.917\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLaFe2O6.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.14), 32.5\u00b0(1.0), 40.0\u00b0(0.2), 46.6\u00b0(0.33), 57.9\u00b0(0.43), 67.9\u00b0(0.19), 77.3\u00b0(0.17), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100565", "output": "5.52 5.52 5.52\n60 60 60\nBa 0.500 0.500 0.500\nLa 0.000 0.000 0.000\nFe 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nO 0.000 0.000 0.500\nO 0.500 0.500 -0.000\nO -0.000 0.500 -0.000\nO 0.500 0.000 0.500\nO 0.500 0.000 -0.000\nO -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Hg.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.09), 23.0\u00b0(0.24), 29.7\u00b0(0.07), 35.5\u00b0(1.0), 38.6\u00b0(0.19), 42.4\u00b0(0.27), 58.7\u00b0(0.22), 61.6\u00b0(0.1), 67.9\u00b0(0.15), 73.1\u00b0(0.22), 75.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107655", "output": "5.55 5.55 5.55\n134 134 65\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGa 0.500 0.500 0.000\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WSe2.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.5\u00b0(0.39), 11.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29137", "output": "3.51 3.51 39.27\n89 90 119\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.516\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSe.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.69), 24.6\u00b0(0.81), 30.7\u00b0(1.0), 38.0\u00b0(0.5), 39.7\u00b0(0.89), 43.9\u00b0(0.42), 49.8\u00b0(0.17), 51.0\u00b0(0.41), 59.4\u00b0(0.27), 60.2\u00b0(0.14), 61.9\u00b0(0.19), 63.8\u00b0(0.14), 69.5\u00b0(0.17), 72.5\u00b0(0.18), 77.8\u00b0(0.23), 79.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79494", "output": "4.12 4.12 7.81\n74 74 89\nBi 0.110 0.110 0.780\nBi 0.890 0.890 0.220\nSe 0.355 0.355 0.291\nSe 0.645 0.645 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPbO3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.97), 32.8\u00b0(1.0), 40.5\u00b0(0.62), 47.1\u00b0(0.33), 53.1\u00b0(0.44), 58.6\u00b0(0.41), 68.8\u00b0(0.2), 73.6\u00b0(0.24), 78.3\u00b0(0.18), 83.0\u00b0(0.21), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179521", "output": "3.86 3.86 3.86\n90 90 90\nLi 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlPd.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.28), 37.1\u00b0(1.0), 40.7\u00b0(0.61), 56.2\u00b0(0.29), 59.2\u00b0(0.07), 71.7\u00b0(0.26), 74.3\u00b0(0.21), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187329", "output": "3.12 4.44 4.44\n119 90 90\nZr 0.667 0.667 0.333\nPd 0.167 -0.000 -0.000\nAl 0.167 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Mo5.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.05), 41.3\u00b0(1.0), 59.8\u00b0(0.11), 75.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191825", "output": "3.09 3.09 12.35\n90 90 90\nV 0.500 0.500 0.123\nV 0.500 0.500 0.877\nV -0.000 0.000 0.500\nMo -0.000 0.000 0.248\nMo 0.500 0.500 0.624\nMo 0.500 0.500 0.376\nMo 0.000 0.000 0.752\nMo -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaInPt.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.26), 22.8\u00b0(0.74), 24.5\u00b0(0.63), 25.9\u00b0(0.17), 31.8\u00b0(0.41), 33.7\u00b0(1.0), 37.8\u00b0(0.76), 38.6\u00b0(0.27), 39.8\u00b0(0.53), 41.0\u00b0(0.56), 42.6\u00b0(0.18), 43.0\u00b0(0.41), 44.0\u00b0(0.35), 45.5\u00b0(0.33), 48.3\u00b0(0.3), 49.7\u00b0(0.17), 57.6\u00b0(0.15), 60.9\u00b0(0.3), 66.4\u00b0(0.14), 68.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152231", "output": "4.40 7.27 8.49\n90 90 90\nCa 0.250 0.031 0.322\nCa 0.750 0.469 0.822\nCa 0.750 0.969 0.678\nCa 0.250 0.531 0.178\nIn 0.250 0.150 0.935\nIn 0.750 0.350 0.435\nIn 0.750 0.850 0.065\nIn 0.250 0.650 0.565\nPt 0.250 0.264 0.623\nPt 0.750 0.236 0.123\nPt 0.750 0.736 0.377\nPt 0.250 0.764 0.877"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3GaO3.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.23), 16.0\u00b0(0.43), 18.7\u00b0(1.0), 29.6\u00b0(0.99), 30.2\u00b0(0.7), 31.6\u00b0(0.14), 32.0\u00b0(0.5), 32.5\u00b0(0.73), 34.1\u00b0(0.36), 35.6\u00b0(0.48), 39.1\u00b0(0.58), 41.6\u00b0(0.45), 42.2\u00b0(0.31), 42.9\u00b0(0.22), 46.0\u00b0(0.19), 50.5\u00b0(0.15), 55.0\u00b0(0.23), 57.1\u00b0(0.3), 59.9\u00b0(0.17), 60.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11141", "output": "6.47 6.59 6.59\n114 96 96\nK 0.351 0.627 0.627\nK -0.000 0.740 0.260\nK 0.500 0.810 0.190\nK 0.000 0.260 0.740\nK 0.649 0.373 0.373\nK 0.500 0.190 0.810\nGa 0.853 0.827 0.827\nGa 0.147 0.173 0.173\nO 0.733 0.844 0.567\nO 0.160 0.903 0.903\nO 0.840 0.097 0.097\nO 0.267 0.156 0.433\nO 0.267 0.433 0.156\nO 0.733 0.567 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2Zn2O7.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.13), 18.3\u00b0(0.05), 27.9\u00b0(1.0), 28.8\u00b0(0.42), 34.6\u00b0(0.11), 35.0\u00b0(0.13), 37.5\u00b0(0.14), 40.0\u00b0(0.06), 41.2\u00b0(0.09), 42.5\u00b0(0.14), 45.5\u00b0(0.13), 54.6\u00b0(0.18), 57.3\u00b0(0.07), 58.9\u00b0(0.09), 60.7\u00b0(0.07), 64.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51397", "output": "5.04 5.41 5.41\n103 99 99\nV 0.902 0.234 0.234\nV 0.098 0.766 0.766\nZn 0.500 0.314 0.686\nZn 0.500 0.686 0.314\nO 0.224 0.423 0.423\nO 0.776 0.577 0.577\nO 0.290 0.946 0.610\nO 0.710 0.390 0.054\nO 0.000 0.000 0.000\nO 0.290 0.610 0.946\nO 0.710 0.054 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAuF3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.79), 28.4\u00b0(1.0), 35.0\u00b0(0.08), 40.6\u00b0(0.34), 45.7\u00b0(0.39), 50.3\u00b0(0.4), 58.8\u00b0(0.22), 62.8\u00b0(0.19), 66.6\u00b0(0.19), 74.0\u00b0(0.07), 77.5\u00b0(0.08), 81.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110357", "output": "4.44 4.44 4.44\n90 90 90\nK 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.500 0.000 0.000\nF 0.000 0.000 0.500\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbIF.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.35), 17.8\u00b0(1.0), 20.6\u00b0(0.37), 25.2\u00b0(0.46), 27.4\u00b0(0.29), 31.2\u00b0(0.12), 32.8\u00b0(0.11), 36.1\u00b0(0.36), 37.5\u00b0(0.07), 40.5\u00b0(0.35), 41.8\u00b0(0.16), 45.8\u00b0(0.1), 48.4\u00b0(0.14), 51.9\u00b0(0.26), 58.4\u00b0(0.08), 59.8\u00b0(0.06), 61.7\u00b0(0.07), 67.7\u00b0(0.14), 76.4\u00b0(0.08), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118238", "output": "4.99 4.99 8.59\n90 90 90\nPb 0.000 0.000 0.005\nI 0.000 0.000 0.663\nF 0.000 0.000 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Lu.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 37.4\u00b0(0.51), 53.9\u00b0(0.36), 64.2\u00b0(0.43), 67.4\u00b0(0.12), 79.7\u00b0(0.06), 88.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129091", "output": "4.81 4.81 4.81\n90 90 90\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000\nLu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCr2O4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 19.3\u00b0(0.43), 36.4\u00b0(0.2), 37.1\u00b0(0.11), 37.8\u00b0(0.09), 44.5\u00b0(0.74), 63.9\u00b0(0.19), 65.3\u00b0(0.17), 65.8\u00b0(0.08), 80.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11654", "output": "5.85 5.83 5.72\n58 59 59\nLi 0.000 1.000 1.000\nLi -0.000 0.500 0.500\nCr 0.000 0.500 0.000\nCr 0.500 -0.000 0.000\nCr 0.500 0.500 0.000\nCr 0.500 0.500 0.500\nO 0.265 0.713 0.757\nO 0.254 0.264 0.760\nO 0.261 0.266 0.213\nO 0.278 0.736 0.239\nO 0.739 0.734 0.787\nO 0.746 0.736 0.240\nO 0.722 0.264 0.761\nO 0.735 0.287 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCu2GeS4.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.65), 27.0\u00b0(0.37), 28.1\u00b0(0.7), 30.2\u00b0(1.0), 30.5\u00b0(0.47), 39.1\u00b0(0.3), 46.8\u00b0(0.27), 47.5\u00b0(0.54), 51.0\u00b0(0.62), 54.9\u00b0(0.09), 55.5\u00b0(0.2), 56.1\u00b0(0.38), 56.9\u00b0(0.15), 57.7\u00b0(0.08), 62.8\u00b0(0.07), 71.9\u00b0(0.18), 72.6\u00b0(0.09), 77.4\u00b0(0.06), 80.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11157", "output": "6.36 6.60 7.76\n90 90 90\nCd 0.507 0.843 0.500\nCd 0.007 0.157 0.000\nCu 0.005 0.672 0.749\nCu 0.505 0.328 0.249\nCu 0.505 0.328 0.751\nCu 0.005 0.672 0.251\nGe 0.009 0.176 0.500\nGe 0.509 0.824 0.000\nS 0.104 0.843 0.500\nS 0.604 0.157 0.000\nS 0.651 0.204 0.500\nS 0.151 0.796 0.000\nS 0.642 0.655 0.768\nS 0.642 0.655 0.232\nS 0.142 0.345 0.268\nS 0.142 0.345 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiTc2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.14), 31.4\u00b0(0.14), 40.1\u00b0(1.0), 42.6\u00b0(0.06), 58.0\u00b0(0.15), 72.8\u00b0(0.31), 86.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192062", "output": "3.18 3.18 6.36\n90 90 90\nHf 0.500 0.500 0.500\nTc -0.000 0.000 0.761\nTc 0.000 -0.000 0.239\nTi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MoO5.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.9), 25.1\u00b0(1.0), 27.5\u00b0(0.34), 37.6\u00b0(0.24), 39.2\u00b0(0.09), 42.7\u00b0(0.19), 44.1\u00b0(0.46), 47.2\u00b0(0.23), 51.5\u00b0(0.1), 55.4\u00b0(0.1), 56.7\u00b0(0.06), 63.1\u00b0(0.21), 64.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109219", "output": "5.06 5.06 5.06\n100 100 130\nLi 0.816 0.601 0.411\nLi 0.601 0.190 0.785\nLi 0.405 0.816 0.215\nLi 0.190 0.405 0.589\nMo 0.049 0.049 0.000\nO 0.260 0.073 0.364\nO 0.073 0.710 0.814\nO 0.896 0.260 0.186\nO 0.710 0.896 0.636\nO 0.481 0.481 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiO2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.91), 34.8\u00b0(0.14), 38.4\u00b0(1.0), 48.0\u00b0(0.67), 49.0\u00b0(0.08), 61.5\u00b0(0.18), 62.3\u00b0(0.27), 64.8\u00b0(0.09), 75.6\u00b0(0.1), 82.3\u00b0(0.11), 83.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180722", "output": "2.98 2.98 5.58\n90 90 120\nLi 0.667 0.333 0.367\nLi 0.333 0.667 0.633\nTi 0.000 -0.000 -0.000\nO 0.667 0.333 0.748\nO 0.333 0.667 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbI3.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.6), 16.9\u00b0(0.13), 19.6\u00b0(0.56), 26.0\u00b0(0.19), 29.8\u00b0(1.0), 34.3\u00b0(0.29), 35.7\u00b0(0.14), 37.3\u00b0(0.32), 42.4\u00b0(0.18), 43.5\u00b0(0.14), 45.3\u00b0(0.11), 46.0\u00b0(0.15), 49.8\u00b0(0.1), 58.0\u00b0(0.1), 61.4\u00b0(0.07), 64.6\u00b0(0.09), 77.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106193", "output": "10.48 10.48 4.00\n90 90 120\nTb 0.333 0.667 0.750\nTb 0.667 0.333 0.250\nI 0.206 0.412 0.250\nI 0.588 0.794 0.250\nI 0.206 0.794 0.250\nI 0.794 0.588 0.750\nI 0.412 0.206 0.750\nI 0.794 0.206 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AlGa.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.38), 28.4\u00b0(0.08), 31.2\u00b0(0.69), 32.4\u00b0(0.63), 33.4\u00b0(0.08), 36.4\u00b0(1.0), 42.7\u00b0(0.06), 45.6\u00b0(0.51), 48.7\u00b0(0.82), 60.4\u00b0(0.2), 68.0\u00b0(0.07), 69.6\u00b0(0.24), 76.5\u00b0(0.1), 77.3\u00b0(0.09), 85.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81548", "output": "11.45 6.51 6.51\n24 28 28\nSc 0.746 -0.000 0.000\nSc 0.254 0.000 -0.000\nAl 0.000 0.000 0.000\nGa 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlNi3O5.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.66), 18.5\u00b0(0.06), 22.2\u00b0(0.06), 28.3\u00b0(0.25), 36.2\u00b0(0.16), 37.8\u00b0(0.37), 38.3\u00b0(0.17), 39.6\u00b0(0.09), 40.3\u00b0(0.09), 43.5\u00b0(0.49), 44.3\u00b0(1.0), 45.3\u00b0(0.06), 63.3\u00b0(0.29), 64.3\u00b0(0.44), 76.0\u00b0(0.06), 80.1\u00b0(0.07), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140421", "output": "7.66 7.66 5.12\n83 83 141\nLi 0.199 0.801 0.500\nLi 0.801 0.199 0.500\nAl 0.701 0.299 -0.000\nAl 0.299 0.701 0.000\nNi 0.395 0.605 0.500\nNi 0.605 0.395 0.500\nNi -0.000 -0.000 0.500\nNi 0.500 0.500 -0.000\nNi 0.899 0.101 -0.000\nNi 0.101 0.899 0.000\nO 0.249 0.249 0.746\nO 0.751 0.751 0.254\nO 0.370 0.160 0.239\nO 0.944 0.534 0.219\nO 0.534 0.944 0.219\nO 0.160 0.370 0.239\nO 0.466 0.056 0.781\nO 0.056 0.466 0.781\nO 0.630 0.840 0.761\nO 0.840 0.630 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCdAs2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.11), 32.3\u00b0(0.83), 36.0\u00b0(1.0), 46.3\u00b0(0.31), 48.3\u00b0(0.07), 60.0\u00b0(0.46), 67.1\u00b0(0.11), 67.6\u00b0(0.09), 69.1\u00b0(0.05), 76.9\u00b0(0.12), 79.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179691", "output": "3.92 3.92 6.45\n90 90 90\nSr 0.500 0.500 0.000\nCd 0.500 0.500 0.500\nAs -0.000 0.000 0.708\nAs 0.000 0.000 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 29.0\u00b0(0.06), 41.4\u00b0(0.72), 49.0\u00b0(0.47), 60.0\u00b0(0.12), 66.0\u00b0(0.14), 75.5\u00b0(0.17), 81.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163604", "output": "4.36 4.36 10.68\n90 90 120\nZn 0.667 0.667 0.693\nZn 1.000 0.333 0.360\nZn 0.333 0.000 0.027\nTe 0.667 0.667 0.443\nTe 0.333 1.000 0.777\nTe 0.000 0.333 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2Be.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.94), 33.7\u00b0(1.0), 35.0\u00b0(0.26), 38.9\u00b0(0.16), 39.2\u00b0(0.31), 45.2\u00b0(0.24), 53.6\u00b0(0.14), 56.4\u00b0(0.19), 67.1\u00b0(0.11), 67.6\u00b0(0.22), 68.2\u00b0(0.06), 70.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74219", "output": "5.66 5.66 5.66\n132 132 70\nLi 0.500 0.500 0.000\nCa 0.000 0.000 0.000\nCa 0.250 0.750 0.500\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Si3Pd.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.07), 21.9\u00b0(0.2), 24.8\u00b0(0.13), 28.1\u00b0(0.11), 29.1\u00b0(0.38), 33.2\u00b0(1.0), 37.8\u00b0(0.33), 38.5\u00b0(0.16), 42.7\u00b0(0.2), 45.4\u00b0(0.15), 49.3\u00b0(0.11), 49.9\u00b0(0.12), 52.5\u00b0(0.15), 58.9\u00b0(0.09), 60.5\u00b0(0.16), 64.0\u00b0(0.11), 72.2\u00b0(0.1), 76.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104696", "output": "7.76 7.76 7.76\n150 148 44\nSm 0.130 0.130 0.000\nSm 0.370 0.870 0.500\nSi 0.704 0.704 -0.000\nSi 0.540 0.540 0.000\nSi 0.795 0.295 0.500\nPd 0.960 0.460 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCu3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.14), 30.2\u00b0(0.12), 37.2\u00b0(1.0), 43.2\u00b0(0.46), 48.7\u00b0(0.06), 62.8\u00b0(0.31), 75.3\u00b0(0.34), 79.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126994", "output": "4.18 4.18 4.18\n90 90 90\nNd 0.000 0.000 0.000\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2PdIr.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.06), 25.8\u00b0(0.07), 36.8\u00b0(1.0), 53.0\u00b0(0.18), 66.2\u00b0(0.36), 78.2\u00b0(0.11), 89.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183208", "output": "4.89 4.89 4.89\n60 60 60\nY 0.250 0.250 0.250\nY 0.750 0.750 0.750\nPd 0.000 0.000 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPb2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.13), 25.8\u00b0(0.42), 27.4\u00b0(0.16), 32.4\u00b0(1.0), 35.5\u00b0(0.43), 41.5\u00b0(0.1), 45.4\u00b0(0.19), 51.1\u00b0(0.15), 55.7\u00b0(0.26), 58.1\u00b0(0.1), 58.9\u00b0(0.09), 61.8\u00b0(0.33), 67.9\u00b0(0.1), 70.1\u00b0(0.06), 78.9\u00b0(0.11), 84.2\u00b0(0.07), 85.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168531", "output": "5.06 5.06 6.99\n68 90 90\nMg -0.000 0.250 0.333\nMg 0.500 0.750 0.333\nPb 0.000 0.902 0.028\nPb 0.500 0.403 0.028\nPb 0.500 0.098 0.639\nPb -0.000 0.597 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaY3Ti4O12.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.21), 31.9\u00b0(0.21), 32.9\u00b0(1.0), 33.6\u00b0(0.26), 34.0\u00b0(0.09), 39.1\u00b0(0.08), 41.2\u00b0(0.07), 42.3\u00b0(0.1), 47.0\u00b0(0.24), 47.3\u00b0(0.19), 48.1\u00b0(0.08), 48.5\u00b0(0.11), 53.2\u00b0(0.17), 57.4\u00b0(0.09), 58.2\u00b0(0.11), 59.6\u00b0(0.27), 64.0\u00b0(0.08), 68.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145931", "output": "7.68 5.34 5.62\n89 90 90\nCa 0.000 0.014 0.942\nY 0.000 0.481 0.433\nY 0.500 0.982 0.068\nY 0.500 0.517 0.568\nTi 0.248 0.002 0.502\nTi 0.752 0.498 1.000\nTi 0.752 0.002 0.502\nTi 0.248 0.498 1.000\nO 0.200 0.315 0.692\nO 0.800 0.198 0.205\nO 0.800 0.315 0.692\nO 0.200 0.198 0.205\nO 0.307 0.696 0.299\nO 0.000 0.891 0.532\nO 0.500 0.109 0.463\nO 0.500 0.387 0.961\nO 0.311 0.804 0.800\nO 0.000 0.593 0.036\nO 0.689 0.804 0.800\nO 0.693 0.696 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuGaAu.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.11), 23.8\u00b0(0.25), 33.2\u00b0(0.43), 35.0\u00b0(1.0), 37.3\u00b0(0.16), 40.4\u00b0(0.85), 44.2\u00b0(0.09), 52.8\u00b0(0.17), 54.3\u00b0(0.2), 54.7\u00b0(0.21), 56.4\u00b0(0.1), 61.0\u00b0(0.09), 65.9\u00b0(0.1), 66.9\u00b0(0.09), 69.0\u00b0(0.16), 70.3\u00b0(0.1), 73.8\u00b0(0.14), 75.6\u00b0(0.11), 88.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170528", "output": "4.44 5.69 5.62\n93 113 67\nLu 0.760 0.703 0.223\nLu 0.240 0.297 0.777\nGa 0.052 0.105 0.208\nGa 0.948 0.895 0.792\nAu 0.533 0.290 0.356\nAu 0.467 0.710 0.644"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Cr.\nThe XRD pattern shows main peaks at: 43.5\u00b0(1.0), 63.2\u00b0(0.14), 79.8\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106618", "output": "4.16 4.16 4.16\n59 59 60\nV 0.250 0.250 0.250\nV 0.750 0.750 0.750\nV 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGa.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.19), 35.5\u00b0(1.0), 43.9\u00b0(0.05), 51.1\u00b0(0.18), 57.6\u00b0(0.07), 63.8\u00b0(0.34), 75.2\u00b0(0.1), 86.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148486", "output": "3.58 3.58 3.58\n90 90 90\nYb 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAlCu.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.15), 21.7\u00b0(0.32), 25.6\u00b0(0.37), 29.6\u00b0(0.34), 33.8\u00b0(1.0), 37.0\u00b0(0.93), 39.5\u00b0(0.28), 44.3\u00b0(0.25), 45.1\u00b0(0.16), 51.8\u00b0(0.1), 54.2\u00b0(0.14), 54.9\u00b0(0.26), 59.7\u00b0(0.34), 65.1\u00b0(0.1), 73.1\u00b0(0.22), 74.8\u00b0(0.1), 76.7\u00b0(0.12), 83.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90162", "output": "4.09 6.96 6.96\n120 90 90\nYb 0.500 0.582 -0.000\nYb 0.500 0.418 0.418\nYb 0.500 1.000 0.582\nAl 0.000 0.232 -0.000\nAl 0.000 0.767 0.767\nAl 0.000 1.000 0.233\nCu 0.000 0.333 0.667\nCu 0.000 0.667 0.333\nCu 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeN2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.75), 23.6\u00b0(1.0), 29.3\u00b0(0.36), 34.7\u00b0(0.64), 36.8\u00b0(0.56), 37.9\u00b0(0.28), 39.4\u00b0(0.94), 42.3\u00b0(0.09), 43.7\u00b0(0.36), 49.2\u00b0(0.12), 49.6\u00b0(0.17), 51.5\u00b0(0.28), 53.8\u00b0(0.21), 58.8\u00b0(0.26), 62.1\u00b0(0.33), 63.0\u00b0(0.11), 68.1\u00b0(0.45), 71.2\u00b0(0.09), 74.4\u00b0(0.26), 76.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35123", "output": "4.88 5.19 5.95\n90 90 90\nBe 0.991 0.580 0.875\nBe 0.491 0.420 0.125\nBe 0.491 0.920 0.375\nBe 0.991 0.080 0.625\nGe 0.991 0.590 0.376\nGe 0.491 0.410 0.624\nGe 0.491 0.910 0.876\nGe 0.991 0.090 0.124\nN 0.378 0.591 0.366\nN 0.878 0.409 0.634\nN 0.878 0.909 0.866\nN 0.378 0.091 0.134\nN 0.355 0.572 0.884\nN 0.855 0.428 0.116\nN 0.855 0.928 0.384\nN 0.355 0.072 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuScHg2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.1), 24.9\u00b0(0.1), 35.6\u00b0(1.0), 51.2\u00b0(0.19), 63.9\u00b0(0.38), 75.3\u00b0(0.12), 86.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110000", "output": "5.05 5.05 5.05\n59 60 60\nLu 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nHg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2La2MgRu3O12.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.08), 25.1\u00b0(0.06), 32.0\u00b0(1.0), 45.8\u00b0(0.29), 57.0\u00b0(0.32), 67.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170403", "output": "5.59 5.62 7.90\n90 90 89\nSr 0.498 0.532 0.245\nSr 0.992 0.966 0.756\nLa 0.011 0.042 0.243\nLa 0.504 0.464 0.756\nMg -0.000 0.503 1.000\nRu 0.501 0.998 0.500\nRu 0.001 0.500 0.500\nRu 0.499 0.999 1.000\nO 0.939 0.482 0.255\nO 0.580 0.990 0.248\nO 0.078 0.511 0.746\nO 0.431 0.015 0.752\nO 0.706 0.716 0.961\nO 0.789 0.214 0.538\nO 0.289 0.288 0.462\nO 0.217 0.792 0.038\nO 0.283 0.275 0.034\nO 0.205 0.793 0.459\nO 0.706 0.704 0.541\nO 0.773 0.217 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AlCl6.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.42), 31.3\u00b0(0.94), 36.3\u00b0(1.0), 52.3\u00b0(0.59), 62.2\u00b0(0.26), 65.3\u00b0(0.18), 77.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102866", "output": "7.00 7.00 7.00\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nCl 0.766 0.234 0.234\nCl 0.234 0.234 0.766\nCl 0.234 0.766 0.766\nCl 0.234 0.766 0.234\nCl 0.766 0.234 0.766\nCl 0.766 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBO4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(1.0), 28.5\u00b0(0.75), 36.0\u00b0(0.43), 38.4\u00b0(0.51), 40.8\u00b0(0.17), 46.5\u00b0(0.24), 51.7\u00b0(0.17), 55.5\u00b0(0.26), 57.2\u00b0(0.39), 59.1\u00b0(0.11), 72.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9616", "output": "5.22 5.22 5.22\n106 106 115\nTa 0.125 0.875 0.250\nTa 0.875 0.125 0.750\nB 0.625 0.375 0.250\nB 0.375 0.625 0.750\nO 0.800 0.371 0.071\nO 0.728 0.800 0.929\nO 0.272 0.200 0.071\nO 0.200 0.629 0.929\nO 0.200 0.272 0.571\nO 0.629 0.200 0.429\nO 0.800 0.728 0.429\nO 0.371 0.800 0.571"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGe2Pd2.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.05), 33.8\u00b0(0.47), 34.3\u00b0(1.0), 35.8\u00b0(0.07), 41.7\u00b0(0.55), 46.8\u00b0(0.1), 50.0\u00b0(0.16), 54.8\u00b0(0.23), 56.1\u00b0(0.09), 60.5\u00b0(0.17), 63.3\u00b0(0.16), 71.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15184", "output": "4.33 4.33 5.88\n111 111 90\nYb 0.000 0.000 0.000\nGe 0.623 0.623 0.247\nGe 0.377 0.377 0.753\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSCl7.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.43), 19.8\u00b0(0.35), 20.6\u00b0(0.3), 22.4\u00b0(0.1), 26.6\u00b0(1.0), 27.8\u00b0(0.1), 28.6\u00b0(0.16), 29.5\u00b0(0.35), 30.2\u00b0(0.18), 30.7\u00b0(0.38), 32.2\u00b0(0.44), 33.6\u00b0(0.21), 35.0\u00b0(0.1), 36.5\u00b0(0.15), 37.4\u00b0(0.21), 40.1\u00b0(0.17), 42.2\u00b0(0.09), 43.3\u00b0(0.09), 47.6\u00b0(0.08), 53.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26735", "output": "6.58 6.26 12.21\n90 102 90\nAl 0.541 0.496 0.146\nAl 0.541 0.504 0.646\nS 0.883 0.085 0.306\nS 0.883 0.915 0.806\nCl 0.816 0.879 0.422\nCl 0.518 0.624 0.809\nCl 0.853 0.576 0.623\nCl 0.502 0.838 0.136\nCl 0.853 0.424 0.123\nCl 0.502 0.162 0.636\nCl 0.107 0.926 0.245\nCl 0.518 0.376 0.309\nCl 0.058 0.305 0.406\nCl 0.315 0.337 0.019\nCl 0.816 0.121 0.922\nCl 0.058 0.695 0.906\nCl 0.315 0.663 0.519\nCl 0.107 0.074 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2FeOs.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.35), 29.5\u00b0(0.25), 42.1\u00b0(1.0), 49.9\u00b0(0.18), 52.2\u00b0(0.07), 61.1\u00b0(0.17), 77.0\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100240", "output": "4.29 4.29 4.29\n60 60 60\nTi 0.750 0.750 0.750\nTi 0.250 0.250 0.250\nFe 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLaSb2.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 31.7\u00b0(0.42), 42.5\u00b0(0.1), 45.4\u00b0(0.17), 53.9\u00b0(0.19), 55.8\u00b0(0.36), 63.9\u00b0(0.12), 66.1\u00b0(0.05), 70.4\u00b0(0.09), 74.6\u00b0(0.07), 75.2\u00b0(0.07), 81.8\u00b0(0.06), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69092", "output": "5.65 5.65 4.26\n90 90 90\nBa 0.500 0.500 0.500\nLa 0.000 0.000 0.500\nSb 0.500 0.000 0.000\nSb 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiInCl6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.68), 17.6\u00b0(0.42), 25.0\u00b0(0.47), 29.4\u00b0(0.43), 30.8\u00b0(0.37), 35.7\u00b0(1.0), 51.4\u00b0(0.62), 64.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109446", "output": "7.11 7.11 7.11\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nCl 0.749 0.251 0.251\nCl 0.251 0.251 0.749\nCl 0.251 0.749 0.749\nCl 0.251 0.749 0.251\nCl 0.749 0.251 0.749\nCl 0.749 0.749 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfGa2Ag.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.1), 30.0\u00b0(0.09), 37.9\u00b0(1.0), 43.0\u00b0(0.36), 46.0\u00b0(0.14), 49.1\u00b0(0.05), 62.5\u00b0(0.11), 64.8\u00b0(0.19), 75.4\u00b0(0.27), 79.6\u00b0(0.11), 80.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171694", "output": "4.21 3.95 4.21\n90 90 90\nHf -0.000 0.000 0.000\nGa -0.000 0.500 0.500\nGa 0.500 0.500 -0.000\nAg 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuF4.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.16), 25.3\u00b0(0.5), 26.5\u00b0(1.0), 27.8\u00b0(0.18), 29.9\u00b0(0.26), 31.7\u00b0(0.26), 32.1\u00b0(0.51), 38.4\u00b0(0.13), 41.0\u00b0(0.63), 42.6\u00b0(0.26), 48.9\u00b0(0.15), 49.9\u00b0(0.12), 51.6\u00b0(0.1), 52.7\u00b0(0.16), 53.3\u00b0(0.15), 54.6\u00b0(0.12), 56.6\u00b0(0.11), 59.4\u00b0(0.24), 60.3\u00b0(0.13), 66.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152548", "output": "7.37 7.37 5.65\n90 90 145\nBa 0.137 0.863 0.996\nBa 0.863 0.137 0.496\nCu 0.406 0.594 0.971\nCu 0.594 0.406 0.471\nF 0.480 0.520 0.671\nF 0.520 0.480 0.171\nF 0.300 0.700 0.751\nF 0.700 0.300 0.251\nF 0.323 0.677 0.243\nF 0.677 0.323 0.743\nF 0.923 0.077 0.974\nF 0.077 0.923 0.474"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThSi2Ir2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.06), 29.6\u00b0(0.78), 34.2\u00b0(1.0), 34.7\u00b0(0.2), 42.3\u00b0(0.44), 50.5\u00b0(0.21), 55.5\u00b0(0.53), 61.4\u00b0(0.15), 63.9\u00b0(0.1), 67.9\u00b0(0.17), 69.6\u00b0(0.15), 72.2\u00b0(0.12), 83.4\u00b0(0.05), 87.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92535", "output": "4.27 4.27 5.83\n111 111 90\nTh 0.023 0.023 0.046\nSi 0.773 0.273 0.546\nSi 0.273 0.773 0.546\nIr 0.657 0.657 0.313\nIr 0.389 0.389 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScOF.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 39.4\u00b0(0.05), 43.3\u00b0(0.09), 50.5\u00b0(0.67), 60.1\u00b0(0.23), 74.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120169", "output": "3.61 3.61 5.14\n90 90 90\nSc 0.000 0.500 0.708\nSc 0.500 0.000 0.292\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Zr.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.22), 24.0\u00b0(0.51), 28.2\u00b0(0.23), 32.6\u00b0(0.26), 35.8\u00b0(0.26), 37.4\u00b0(1.0), 46.2\u00b0(0.12), 47.4\u00b0(0.17), 49.2\u00b0(0.15), 58.2\u00b0(0.19), 65.4\u00b0(0.2), 70.3\u00b0(0.21), 71.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90571", "output": "6.34 6.34 5.01\n90 90 120\nMg 0.335 0.168 0.250\nMg 0.832 0.168 0.250\nMg 0.832 0.665 0.250\nMg 0.665 0.832 0.750\nMg 0.168 0.335 0.750\nMg 0.168 0.832 0.750\nZr 0.333 0.667 0.250\nZr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.53), 34.2\u00b0(0.05), 36.3\u00b0(0.27), 37.3\u00b0(1.0), 40.3\u00b0(0.09), 44.9\u00b0(0.06), 57.6\u00b0(0.17), 65.3\u00b0(0.14), 68.0\u00b0(0.07), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30670", "output": "2.86 2.86 10.48\n90 90 120\nCr 0.667 0.333 0.750\nCr 0.333 0.667 0.250\nO 0.333 0.667 0.407\nO 0.667 0.333 0.907\nO 0.333 0.667 0.093\nO 0.667 0.333 0.593"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbN2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(1.0), 31.1\u00b0(0.23), 32.6\u00b0(0.36), 33.9\u00b0(0.53), 38.5\u00b0(0.76), 41.7\u00b0(0.15), 49.4\u00b0(0.17), 53.8\u00b0(0.24), 57.4\u00b0(0.22), 59.8\u00b0(0.15), 63.4\u00b0(0.11), 66.7\u00b0(0.16), 68.4\u00b0(0.07), 71.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99454", "output": "3.21 3.21 6.05\n74 74 60\nNa 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nN 0.267 0.267 0.199\nN 0.733 0.733 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S.\nThe XRD pattern shows main peaks at: 4.0\u00b0(0.53), 4.4\u00b0(0.98), 6.0\u00b0(1.0), 7.4\u00b0(0.58), 8.8\u00b0(0.22), 9.2\u00b0(0.32), 9.8\u00b0(0.51), 10.2\u00b0(0.25), 10.7\u00b0(0.57), 12.0\u00b0(0.17), 12.8\u00b0(0.36), 13.2\u00b0(0.24), 13.9\u00b0(0.26), 14.6\u00b0(0.28), 15.6\u00b0(0.19), 16.2\u00b0(0.19), 16.5\u00b0(0.21), 18.2\u00b0(0.15), 18.7\u00b0(0.17), 20.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7562", "output": "20.00 20.00 21.92\n90 90 90\nS 0.500 0.500 0.543\nS 0.500 0.500 0.457"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcN.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.41), 36.9\u00b0(0.9), 48.9\u00b0(1.0), 64.4\u00b0(0.07), 66.4\u00b0(0.21), 75.1\u00b0(0.19), 76.6\u00b0(0.21), 78.5\u00b0(0.1), 86.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130133", "output": "2.81 2.81 2.89\n90 90 120\nTc 0.333 0.667 0.750\nN 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZnPd2.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.18), 41.0\u00b0(1.0), 50.8\u00b0(0.05), 59.4\u00b0(0.15), 67.2\u00b0(0.07), 74.7\u00b0(0.3), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41173", "output": "4.40 4.40 4.40\n60 60 60\nMg 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGaI.\nThe XRD pattern shows main peaks at: 7.7\u00b0(0.25), 23.3\u00b0(0.11), 25.8\u00b0(0.5), 29.2\u00b0(1.0), 34.1\u00b0(0.96), 43.2\u00b0(0.63), 47.0\u00b0(0.35), 49.7\u00b0(0.09), 53.0\u00b0(0.19), 56.2\u00b0(0.24), 65.7\u00b0(0.11), 70.7\u00b0(0.15), 73.5\u00b0(0.2), 79.3\u00b0(0.11), 82.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12031", "output": "4.18 4.18 11.44\n90 90 120\nY 0.000 0.000 0.824\nY 0.000 0.000 0.176\nGa 0.333 0.667 0.969\nGa 0.667 0.333 0.031\nI 0.667 0.333 0.650\nI 0.333 0.667 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNbCl.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.64), 32.5\u00b0(1.0), 38.3\u00b0(0.37), 46.7\u00b0(0.16), 51.1\u00b0(0.16), 58.0\u00b0(0.36), 61.9\u00b0(0.13), 68.1\u00b0(0.11), 71.7\u00b0(0.13), 77.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66584", "output": "5.51 5.51 5.51\n60 60 60\nBa 0.750 0.750 0.750\nNb 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti5TlSe8.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.15), 20.0\u00b0(0.1), 28.9\u00b0(0.1), 30.1\u00b0(0.34), 31.3\u00b0(0.52), 31.8\u00b0(1.0), 33.2\u00b0(0.72), 39.4\u00b0(0.47), 39.8\u00b0(0.29), 44.2\u00b0(0.1), 44.9\u00b0(0.18), 50.5\u00b0(0.47), 51.0\u00b0(0.26), 53.7\u00b0(0.2), 56.4\u00b0(0.16), 59.5\u00b0(0.11), 60.4\u00b0(0.2), 61.1\u00b0(0.14), 62.3\u00b0(0.1), 66.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87039", "output": "3.58 9.18 9.58\n103 100 90\nTi 0.500 0.500 -0.000\nTi 0.153 0.496 0.307\nTi 0.209 0.850 0.417\nTi 0.791 0.150 0.583\nTi 0.847 0.504 0.693\nTl 0.000 0.000 0.000\nSe 0.927 0.323 0.854\nSe 0.339 -0.000 0.679\nSe 0.661 0.000 0.321\nSe 0.742 0.662 0.484\nSe 0.258 0.338 0.516\nSe 0.414 0.682 0.827\nSe 0.586 0.318 0.173\nSe 0.073 0.677 0.146"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2Rh.\nThe XRD pattern shows main peaks at: 35.6\u00b0(1.0), 41.4\u00b0(0.52), 60.0\u00b0(0.35), 71.8\u00b0(0.38), 75.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191504", "output": "3.08 3.08 3.08\n60 59 60\nH 0.750 0.750 0.750\nH 0.250 0.250 0.250\nRh -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiB.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.2), 35.7\u00b0(1.0), 41.4\u00b0(0.18), 51.5\u00b0(0.31), 64.3\u00b0(0.17), 68.1\u00b0(0.21), 71.8\u00b0(0.11), 86.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179734", "output": "3.55 3.55 4.36\n90 90 120\nCa -0.000 0.000 0.000\nSi 0.667 0.333 0.500\nB 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MgZn.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.15), 33.4\u00b0(1.0), 39.4\u00b0(0.08), 48.0\u00b0(0.18), 59.8\u00b0(0.34), 70.2\u00b0(0.1), 80.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161360", "output": "5.36 5.36 5.36\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nMg 0.250 0.250 0.250\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm5Ga3.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.1), 25.3\u00b0(0.1), 28.0\u00b0(0.08), 30.6\u00b0(0.24), 32.5\u00b0(0.27), 35.4\u00b0(1.0), 36.9\u00b0(0.23), 52.0\u00b0(0.15), 54.5\u00b0(0.2), 58.3\u00b0(0.15), 71.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119020", "output": "8.43 8.43 6.37\n90 90 120\nTm 0.667 0.333 0.000\nTm 0.333 0.667 0.000\nTm 0.333 0.667 0.500\nTm 0.667 0.333 0.500\nTm 0.758 0.758 0.750\nTm 0.242 0.000 0.750\nTm 0.000 0.242 0.750\nTm 0.242 0.242 0.250\nTm 0.758 -0.000 0.250\nTm -0.000 0.758 0.250\nGa 0.401 0.401 0.750\nGa 0.599 -0.000 0.750\nGa -0.000 0.599 0.750\nGa 0.599 0.599 0.250\nGa 0.401 0.000 0.250\nGa 0.000 0.401 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbF3.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.26), 26.2\u00b0(1.0), 37.4\u00b0(0.33), 42.0\u00b0(0.15), 46.2\u00b0(0.43), 53.9\u00b0(0.22), 57.5\u00b0(0.07), 60.9\u00b0(0.2), 67.4\u00b0(0.07), 73.7\u00b0(0.24), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138909", "output": "4.81 4.81 4.81\n90 90 90\nRb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSi2Pd2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.27), 34.7\u00b0(0.26), 35.7\u00b0(1.0), 36.2\u00b0(0.17), 43.9\u00b0(0.35), 51.0\u00b0(0.11), 58.2\u00b0(0.15), 63.8\u00b0(0.11), 64.8\u00b0(0.14), 75.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15222", "output": "4.12 4.12 5.76\n110 110 90\nLu 0.000 0.000 0.000\nSi 0.615 0.615 0.231\nSi 0.385 0.385 0.769\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVIr2.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.7), 43.2\u00b0(1.0), 53.6\u00b0(0.2), 62.7\u00b0(0.16), 71.2\u00b0(0.26), 79.2\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40631", "output": "4.19 4.19 4.19\n60 60 60\nLi 0.250 0.250 0.250\nV 0.750 0.750 0.750\nIr 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Os.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.64), 19.6\u00b0(0.52), 20.9\u00b0(0.89), 29.7\u00b0(0.28), 31.3\u00b0(0.43), 32.3\u00b0(0.92), 32.9\u00b0(0.36), 34.5\u00b0(0.83), 35.1\u00b0(1.0), 36.7\u00b0(0.37), 38.6\u00b0(0.71), 39.3\u00b0(0.46), 39.8\u00b0(0.29), 40.6\u00b0(0.51), 45.8\u00b0(0.2), 49.2\u00b0(0.44), 49.9\u00b0(0.27), 60.2\u00b0(0.22), 61.4\u00b0(0.23), 64.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154500", "output": "6.33 7.39 9.05\n90 90 90\nY 0.833 0.175 0.937\nY 0.333 0.325 0.063\nY 0.167 0.825 0.437\nY 0.667 0.675 0.563\nY 0.167 0.825 0.063\nY 0.667 0.675 0.937\nY 0.833 0.175 0.563\nY 0.333 0.325 0.437\nY 0.372 0.039 0.750\nY 0.872 0.461 0.250\nY 0.628 0.961 0.250\nY 0.128 0.539 0.750\nOs 0.539 0.383 0.750\nOs 0.039 0.117 0.250\nOs 0.461 0.617 0.250\nOs 0.961 0.883 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiICl.\nThe XRD pattern shows main peaks at: 19.5\u00b0(1.0), 20.5\u00b0(0.66), 28.5\u00b0(0.76), 34.1\u00b0(0.58), 39.6\u00b0(0.16), 40.2\u00b0(0.65), 41.8\u00b0(0.11), 45.0\u00b0(0.22), 46.5\u00b0(0.2), 53.2\u00b0(0.13), 55.0\u00b0(0.28), 57.7\u00b0(0.2), 58.9\u00b0(0.1), 61.1\u00b0(0.09), 65.2\u00b0(0.15), 69.9\u00b0(0.12), 75.2\u00b0(0.11), 75.6\u00b0(0.1), 76.7\u00b0(0.1), 86.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115863", "output": "5.26 5.26 4.32\n90 90 120\nLi 0.667 0.333 0.000\nI 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 44.3\u00b0(0.49), 64.5\u00b0(0.31), 77.5\u00b0(0.34), 81.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25319", "output": "2.89 2.89 2.89\n59 60 59\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PbS2O8.\nThe XRD pattern shows main peaks at: 8.7\u00b0(0.26), 18.3\u00b0(1.0), 19.0\u00b0(0.29), 21.6\u00b0(0.15), 23.3\u00b0(0.16), 26.4\u00b0(0.09), 29.8\u00b0(0.12), 31.6\u00b0(0.32), 34.7\u00b0(0.11), 35.5\u00b0(0.05), 36.7\u00b0(0.13), 38.6\u00b0(0.11), 41.6\u00b0(0.24), 42.9\u00b0(0.13), 43.9\u00b0(0.1), 45.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85764", "output": "10.64 10.64 10.64\n30 30 30\nK 0.726 0.726 0.726\nK 0.274 0.274 0.274\nPb 0.500 0.500 0.500\nS 0.593 0.593 0.593\nS 0.407 0.407 0.407\nO 0.716 0.716 0.290\nO 0.284 0.710 0.284\nO 0.716 0.290 0.716\nO 0.710 0.284 0.284\nO 0.284 0.284 0.710\nO 0.359 0.359 0.359\nO 0.290 0.716 0.716\nO 0.641 0.641 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSnAu2.\nThe XRD pattern shows main peaks at: 35.7\u00b0(1.0), 51.4\u00b0(0.17), 64.1\u00b0(0.37), 75.6\u00b0(0.12), 86.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39043", "output": "5.03 5.03 5.03\n60 60 60\nSm 0.250 0.250 0.250\nSn 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlFe8Se8.\nThe XRD pattern shows main peaks at: 5.6\u00b0(0.29), 11.3\u00b0(0.44), 17.7\u00b0(0.23), 19.4\u00b0(0.17), 22.5\u00b0(0.14), 30.2\u00b0(1.0), 35.4\u00b0(0.08), 37.2\u00b0(0.26), 42.4\u00b0(0.27), 50.9\u00b0(0.28), 60.3\u00b0(0.28), 74.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122174", "output": "16.11 16.11 16.11\n161 161 25\nRb 0.250 0.750 0.500\nTl 0.000 0.000 0.000\nFe 0.872 0.372 0.000\nFe 0.628 0.628 0.500\nFe 0.372 0.872 -0.000\nFe 0.128 0.128 0.500\nFe 0.628 0.128 -0.000\nFe 0.128 0.628 0.000\nFe 0.872 0.872 0.500\nFe 0.372 0.372 0.500\nSe 0.431 0.931 0.500\nSe 0.570 0.070 0.500\nSe 0.826 0.826 -0.000\nSe 0.326 0.326 0.000\nSe 0.069 0.569 0.500\nSe 0.674 0.674 -0.000\nSe 0.930 0.430 0.500\nSe 0.174 0.174 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiSn.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.11), 34.1\u00b0(0.09), 42.1\u00b0(1.0), 55.3\u00b0(0.14), 61.1\u00b0(0.15), 77.0\u00b0(0.24), 86.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17643", "output": "4.29 4.29 5.26\n90 90 120\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nNi 0.333 0.667 0.250\nNi 0.667 0.333 0.750\nSn 0.333 0.667 0.750\nSn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.93), 19.2\u00b0(0.06), 21.3\u00b0(1.0), 32.7\u00b0(0.45), 33.9\u00b0(0.67), 39.0\u00b0(0.1), 42.2\u00b0(0.12), 43.1\u00b0(0.44), 44.1\u00b0(0.28), 47.2\u00b0(0.27), 51.2\u00b0(0.14), 51.9\u00b0(0.21), 58.4\u00b0(0.1), 59.5\u00b0(0.05), 60.3\u00b0(0.06), 65.0\u00b0(0.13), 65.6\u00b0(0.05), 66.8\u00b0(0.29), 67.3\u00b0(0.11), 75.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9952", "output": "2.87 4.84 9.68\n90 90 107\nCr 0.867 0.733 0.077\nCr 0.133 0.267 0.923\nCr 0.867 0.733 0.423\nCr 0.133 0.267 0.577\nO 0.237 0.475 0.397\nO 0.763 0.525 0.603\nO 0.763 0.525 0.897\nO 0.237 0.475 0.103\nO 0.927 0.853 0.250\nO 0.073 0.147 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnPd.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.87), 29.7\u00b0(0.64), 37.5\u00b0(0.6), 39.2\u00b0(1.0), 45.6\u00b0(0.15), 50.0\u00b0(0.85), 55.4\u00b0(0.19), 61.7\u00b0(0.09), 66.5\u00b0(0.09), 69.9\u00b0(0.19), 71.1\u00b0(0.17), 75.6\u00b0(0.3), 78.9\u00b0(0.24), 84.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179621", "output": "4.59 4.59 3.01\n90 90 120\nLi 0.000 -0.000 0.000\nSn 0.667 0.333 0.500\nPd 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Co2O5.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.09), 17.0\u00b0(0.06), 19.1\u00b0(1.0), 37.3\u00b0(0.38), 39.0\u00b0(0.09), 45.3\u00b0(0.63), 49.5\u00b0(0.08), 59.9\u00b0(0.1), 65.6\u00b0(0.13), 66.1\u00b0(0.23), 69.5\u00b0(0.1), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121371", "output": "4.90 5.69 6.34\n103 97 106\nLi 0.500 0.500 -0.000\nLi 0.108 0.705 0.194\nLi 0.892 0.295 0.806\nLi 0.304 0.098 0.607\nLi 0.696 0.902 0.393\nLi 0.500 -0.000 -0.000\nCo 0.699 0.397 0.397\nCo 0.301 0.603 0.603\nCo 0.902 0.803 0.804\nCo 0.098 0.197 0.196\nO 0.997 0.730 0.515\nO 0.825 0.864 0.092\nO 0.398 0.078 0.304\nO 0.186 0.651 0.876\nO 0.602 0.469 0.688\nO 0.003 0.270 0.485\nO 0.175 0.136 0.908\nO 0.814 0.349 0.124\nO 0.602 0.922 0.696\nO 0.398 0.531 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2NbGa.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.09), 39.8\u00b0(1.0), 57.5\u00b0(0.14), 72.2\u00b0(0.28), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190573", "output": "4.53 4.53 4.53\n60 60 60\nNb 0.500 0.500 0.500\nGa -0.000 0.000 0.000\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3GaN.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.14), 33.4\u00b0(0.21), 38.5\u00b0(0.41), 38.9\u00b0(0.62), 40.3\u00b0(0.65), 42.0\u00b0(0.91), 42.2\u00b0(1.0), 46.0\u00b0(0.38), 47.0\u00b0(0.54), 54.6\u00b0(0.08), 55.3\u00b0(0.12), 59.2\u00b0(0.11), 62.4\u00b0(0.23), 62.8\u00b0(0.15), 73.4\u00b0(0.39), 75.8\u00b0(0.09), 78.2\u00b0(0.25), 80.9\u00b0(0.12), 82.3\u00b0(0.21), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151331", "output": "5.31 5.31 7.89\n90 90 147\nV 0.033 0.967 0.750\nV 0.967 0.033 0.250\nV 0.374 0.626 0.956\nV 0.626 0.374 0.456\nV 0.374 0.626 0.544\nV 0.626 0.374 0.044\nGa 0.742 0.258 0.750\nGa 0.258 0.742 0.250\nN 0.000 0.000 0.000\nN 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2C.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.75), 34.2\u00b0(0.96), 44.7\u00b0(0.39), 49.4\u00b0(1.0), 57.7\u00b0(0.09), 61.5\u00b0(0.92), 68.8\u00b0(0.11), 72.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86721", "output": "3.69 3.69 5.24\n90 90 120\nFe 0.333 0.667 0.000\nFe 0.667 0.333 0.000\nFe 0.333 0.667 0.500\nFe 0.667 0.333 0.500\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuGaRh2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.11), 40.1\u00b0(1.0), 47.4\u00b0(0.06), 58.0\u00b0(0.16), 72.9\u00b0(0.35), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41686", "output": "4.49 4.49 4.49\n60 60 60\nLu 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNiSn.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.17), 29.1\u00b0(0.37), 41.6\u00b0(1.0), 51.5\u00b0(0.1), 60.3\u00b0(0.16), 75.9\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1091", "output": "4.34 4.34 4.34\n60 60 60\nZr 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCN2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.66), 21.8\u00b0(0.6), 24.4\u00b0(0.58), 27.6\u00b0(0.37), 29.2\u00b0(0.45), 30.0\u00b0(0.51), 32.1\u00b0(1.0), 33.0\u00b0(0.37), 36.3\u00b0(0.27), 40.0\u00b0(0.46), 44.8\u00b0(0.26), 47.4\u00b0(0.17), 50.4\u00b0(0.19), 50.8\u00b0(0.45), 51.5\u00b0(0.17), 55.6\u00b0(0.14), 57.1\u00b0(0.2), 58.9\u00b0(0.14), 60.0\u00b0(0.14), 72.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154298", "output": "3.84 5.57 11.91\n90 90 90\nPb 0.028 0.109 0.863\nPb 0.528 0.891 0.137\nPb 0.028 0.609 0.637\nPb 0.528 0.391 0.363\nC 0.528 0.617 0.897\nC 0.028 0.383 0.103\nC 0.528 0.117 0.603\nC 0.028 0.883 0.397\nN 0.528 0.822 0.939\nN 0.028 0.178 0.061\nN 0.528 0.322 0.561\nN 0.028 0.678 0.439\nN 0.528 0.422 0.850\nN 0.028 0.578 0.150\nN 0.528 0.922 0.650\nN 0.028 0.078 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaN2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.6), 33.3\u00b0(0.79), 41.1\u00b0(1.0), 47.7\u00b0(0.09), 59.5\u00b0(0.52), 64.8\u00b0(0.25), 69.9\u00b0(0.1), 74.8\u00b0(0.21), 79.6\u00b0(0.13), 84.3\u00b0(0.12), 89.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36234", "output": "3.11 3.11 3.81\n90 90 120\nTa 0.667 0.333 0.500\nN 0.000 0.000 0.184\nN 0.000 0.000 0.816"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNiGe.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.07), 31.9\u00b0(1.0), 39.4\u00b0(0.22), 44.0\u00b0(0.42), 55.4\u00b0(0.22), 60.6\u00b0(0.33), 66.7\u00b0(0.11), 73.3\u00b0(0.19), 81.0\u00b0(0.07), 83.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178882", "output": "4.11 4.11 4.57\n90 90 120\nSr 0.000 -0.000 -0.000\nNi 0.667 0.333 0.500\nGe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO3.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.95), 26.3\u00b0(1.0), 31.0\u00b0(0.34), 37.7\u00b0(0.19), 38.0\u00b0(0.18), 40.5\u00b0(0.22), 45.9\u00b0(0.07), 46.5\u00b0(0.18), 49.6\u00b0(0.07), 52.4\u00b0(0.16), 54.0\u00b0(0.11), 61.7\u00b0(0.06), 64.7\u00b0(0.07), 67.4\u00b0(0.11), 68.2\u00b0(0.09), 69.9\u00b0(0.12), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88031", "output": "4.77 4.84 5.76\n90 90 119\nCr 0.564 0.796 0.250\nCr 0.768 0.204 0.750\nO 0.879 0.764 0.250\nO 0.115 0.236 0.750\nO 0.553 0.000 0.000\nO 0.553 0.000 0.500\nO 0.810 0.552 0.750\nO 0.258 0.448 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbInNi.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.07), 27.7\u00b0(0.08), 33.7\u00b0(1.0), 36.6\u00b0(0.67), 36.9\u00b0(0.51), 42.1\u00b0(0.23), 44.2\u00b0(0.1), 47.8\u00b0(0.2), 51.1\u00b0(0.13), 57.0\u00b0(0.21), 61.9\u00b0(0.23), 65.6\u00b0(0.11), 68.1\u00b0(0.24), 72.6\u00b0(0.1), 79.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55229", "output": "7.44 7.44 3.80\n90 90 120\nTb 0.000 0.589 0.500\nTb 0.589 0.000 0.500\nTb 0.411 0.411 0.500\nIn 0.746 0.746 0.000\nIn -0.000 0.254 0.000\nIn 0.254 -0.000 0.000\nNi 0.000 0.000 0.500\nNi 0.667 0.333 0.000\nNi 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2ZnGa.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.07), 38.2\u00b0(1.0), 55.1\u00b0(0.17), 69.0\u00b0(0.32), 81.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40342", "output": "4.72 4.72 4.72\n59 59 59\nSc -0.000 1.000 -0.000\nSc 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2SnS5.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.08), 22.6\u00b0(0.31), 23.9\u00b0(0.16), 26.2\u00b0(1.0), 27.2\u00b0(0.22), 32.8\u00b0(0.47), 33.6\u00b0(0.14), 34.6\u00b0(0.22), 35.7\u00b0(0.46), 37.8\u00b0(0.16), 38.9\u00b0(0.21), 41.9\u00b0(0.16), 44.2\u00b0(0.17), 45.2\u00b0(0.23), 47.5\u00b0(0.21), 51.1\u00b0(0.07), 51.8\u00b0(0.08), 53.0\u00b0(0.19), 60.3\u00b0(0.08), 67.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99280", "output": "4.01 7.87 11.33\n90 90 90\nPr 0.500 0.431 0.170\nPr 0.500 0.069 0.670\nPr 0.500 0.569 0.830\nPr 0.500 0.931 0.330\nSn 0.000 0.500 0.500\nSn 0.000 0.000 0.000\nS 0.000 0.351 0.703\nS 0.000 0.149 0.203\nS 0.000 0.000 0.500\nS 0.500 0.811 0.073\nS 0.000 0.500 0.000\nS 0.000 0.649 0.297\nS 0.500 0.311 0.427\nS 0.500 0.689 0.573\nS 0.500 0.189 0.927\nS 0.000 0.851 0.797"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuH2.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.24), 31.5\u00b0(1.0), 41.9\u00b0(0.16), 48.3\u00b0(0.21), 55.7\u00b0(0.2), 58.6\u00b0(0.26), 76.8\u00b0(0.07), 79.4\u00b0(0.15), 85.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99744", "output": "3.77 3.77 5.74\n90 90 120\nEu 0.667 0.333 0.750\nEu 0.333 0.667 0.250\nH 0.333 0.667 0.750\nH 0.667 0.333 0.250\nH 0.000 0.000 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnP2O8.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.16), 17.4\u00b0(0.61), 21.9\u00b0(1.0), 24.2\u00b0(0.56), 27.0\u00b0(0.19), 32.1\u00b0(0.37), 33.1\u00b0(0.35), 35.9\u00b0(0.28), 37.3\u00b0(0.39), 38.0\u00b0(0.27), 40.6\u00b0(0.12), 42.3\u00b0(0.07), 47.5\u00b0(0.15), 50.1\u00b0(0.13), 54.6\u00b0(0.08), 55.6\u00b0(0.08), 59.6\u00b0(0.07), 60.5\u00b0(0.19), 63.6\u00b0(0.08), 64.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47538", "output": "4.99 5.15 6.16\n93 94 98\nLi 0.153 0.295 0.513\nLi 0.354 0.618 0.209\nLi 0.646 0.382 0.791\nLi 0.847 0.705 0.487\nMn 0.000 0.000 0.000\nP 0.368 0.821 0.729\nP 0.632 0.179 0.271\nO 0.227 0.691 0.921\nO 0.239 0.677 0.510\nO 0.324 0.201 0.246\nO 0.306 0.110 0.742\nO 0.694 0.890 0.258\nO 0.676 0.799 0.754\nO 0.761 0.323 0.490\nO 0.773 0.309 0.079"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTc.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.19), 37.4\u00b0(0.27), 41.3\u00b0(0.26), 42.9\u00b0(1.0), 56.9\u00b0(0.15), 67.5\u00b0(0.18), 82.3\u00b0(0.2), 83.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190712", "output": "2.77 2.77 8.75\n90 90 120\nZn 0.000 0.000 0.497\nZn 0.333 0.667 0.753\nTc 0.000 -0.000 0.009\nTc 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2Tc.\nThe XRD pattern shows main peaks at: 15.8\u00b0(1.0), 29.4\u00b0(0.8), 32.0\u00b0(0.36), 33.6\u00b0(0.49), 42.1\u00b0(0.47), 44.0\u00b0(0.83), 45.3\u00b0(0.26), 53.8\u00b0(0.32), 58.0\u00b0(0.14), 61.1\u00b0(0.16), 63.6\u00b0(0.09), 66.4\u00b0(0.05), 69.3\u00b0(0.14), 70.6\u00b0(0.14), 71.6\u00b0(0.1), 74.7\u00b0(0.14), 78.3\u00b0(0.28), 82.2\u00b0(0.11), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68620", "output": "3.03 3.03 5.60\n90 90 90\nMg 0.500 0.500 0.500\nBe 0.000 0.000 0.188\nBe 0.000 0.000 0.812\nTc 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgZnNi.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.5), 42.3\u00b0(1.0), 50.1\u00b0(0.25), 61.4\u00b0(0.16), 77.4\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191193", "output": "4.27 4.27 4.27\n60 60 60\nNi 0.250 0.250 0.250\nZn 0.500 0.500 0.500\nMg -0.000 -0.000 -0.000\nLi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoO2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.28), 36.1\u00b0(0.48), 37.0\u00b0(1.0), 46.1\u00b0(0.85), 49.1\u00b0(0.34), 49.8\u00b0(0.08), 55.5\u00b0(0.1), 59.9\u00b0(0.4), 65.6\u00b0(0.1), 67.2\u00b0(0.23), 74.9\u00b0(0.15), 78.8\u00b0(0.16), 79.3\u00b0(0.21), 85.6\u00b0(0.12), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182880", "output": "2.79 2.79 4.97\n90 90 90\nTi 0.500 0.500 0.596\nCo 0.000 0.000 0.994\nO 0.000 -0.000 0.434\nO 0.500 0.500 -0.013"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnN.\nThe XRD pattern shows main peaks at: 38.0\u00b0(0.85), 44.1\u00b0(1.0), 64.2\u00b0(0.59), 77.1\u00b0(0.3), 81.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78381", "output": "2.90 2.90 2.90\n60 60 60\nMn 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGeRh.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.16), 33.2\u00b0(0.11), 34.1\u00b0(0.69), 35.3\u00b0(1.0), 37.9\u00b0(0.12), 40.9\u00b0(0.4), 41.5\u00b0(0.65), 41.9\u00b0(0.51), 46.1\u00b0(0.09), 50.9\u00b0(0.08), 55.8\u00b0(0.16), 57.8\u00b0(0.08), 58.7\u00b0(0.11), 60.0\u00b0(0.25), 62.8\u00b0(0.08), 67.6\u00b0(0.31), 71.6\u00b0(0.08), 72.3\u00b0(0.11), 76.3\u00b0(0.12), 78.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152490", "output": "4.31 6.93 7.57\n90 90 90\nY 0.250 0.502 0.695\nY 0.750 0.998 0.195\nY 0.750 0.498 0.305\nY 0.250 0.002 0.805\nGe 0.250 0.789 0.396\nGe 0.750 0.711 0.896\nGe 0.750 0.211 0.604\nGe 0.250 0.289 0.104\nRh 0.250 0.158 0.430\nRh 0.750 0.342 0.930\nRh 0.750 0.842 0.570\nRh 0.250 0.658 0.070"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2IrPt.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 45.4\u00b0(0.99), 56.4\u00b0(0.34), 66.0\u00b0(0.11), 75.1\u00b0(0.29), 83.8\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69543", "output": "2.83 2.83 5.64\n90 90 90\nBe 0.000 0.000 0.766\nBe 0.000 0.000 0.234\nIr 0.500 0.500 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PCl2OF.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.88), 21.2\u00b0(0.51), 21.7\u00b0(0.39), 22.8\u00b0(0.51), 25.1\u00b0(0.64), 25.4\u00b0(0.85), 27.1\u00b0(1.0), 28.0\u00b0(0.18), 32.0\u00b0(0.41), 32.3\u00b0(0.54), 33.3\u00b0(0.21), 34.0\u00b0(0.3), 34.6\u00b0(0.25), 36.0\u00b0(0.14), 38.1\u00b0(0.14), 43.0\u00b0(0.31), 45.1\u00b0(0.12), 51.1\u00b0(0.2), 51.6\u00b0(0.19), 53.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25655", "output": "9.11 5.49 9.32\n90 115 90\nP 0.446 0.361 0.777\nP 0.554 0.639 0.223\nP 0.946 0.139 0.777\nP 0.054 0.861 0.223\nCl 0.606 0.815 0.428\nCl 0.894 0.315 0.572\nCl 0.881 0.099 0.197\nCl 0.394 0.185 0.572\nCl 0.119 0.901 0.803\nCl 0.106 0.685 0.428\nCl 0.619 0.599 0.803\nCl 0.381 0.401 0.197\nO 0.804 0.038 0.791\nO 0.696 0.538 0.209\nO 0.304 0.462 0.791\nO 0.196 0.962 0.209\nF 0.462 0.839 0.096\nF 0.538 0.161 0.904\nF 0.962 0.661 0.096\nF 0.038 0.339 0.904"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPm3.\nThe XRD pattern shows main peaks at: 29.2\u00b0(1.0), 33.7\u00b0(0.36), 34.0\u00b0(0.17), 48.6\u00b0(0.25), 57.5\u00b0(0.31), 57.9\u00b0(0.14), 60.5\u00b0(0.13), 78.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109924", "output": "6.47 6.47 6.47\n131 131 71\nBa 0.000 0.000 0.000\nPm 0.750 0.250 0.500\nPm 0.250 0.750 0.500\nPm 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2Cl2O.\nThe XRD pattern shows main peaks at: 17.4\u00b0(1.0), 26.0\u00b0(0.09), 29.7\u00b0(0.31), 31.4\u00b0(0.3), 35.1\u00b0(0.78), 37.0\u00b0(0.08), 37.6\u00b0(0.17), 41.2\u00b0(0.37), 46.3\u00b0(0.3), 49.3\u00b0(0.17), 53.4\u00b0(0.19), 56.6\u00b0(0.13), 61.8\u00b0(0.28), 65.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34779", "output": "6.18 6.18 6.18\n112 112 103\nCu 0.000 0.500 -0.000\nCu 0.500 0.500 0.500\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 -0.000\nCl 0.672 0.922 0.844\nCl 0.078 0.328 0.656\nCl 0.922 0.672 0.344\nCl 0.328 0.078 0.156\nO 0.375 0.625 0.250\nO 0.625 0.375 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Y.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.09), 17.5\u00b0(0.14), 20.9\u00b0(0.08), 24.2\u00b0(0.24), 25.4\u00b0(0.3), 27.4\u00b0(1.0), 34.7\u00b0(0.08), 35.3\u00b0(0.16), 42.5\u00b0(0.2), 46.0\u00b0(0.24), 50.2\u00b0(0.24), 51.3\u00b0(0.17), 64.4\u00b0(0.08), 69.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38567", "output": "8.50 8.50 7.01\n90 90 120\nK 0.172 0.828 0.750\nK 0.656 0.828 0.750\nK 0.172 0.344 0.750\nK 0.828 0.172 0.250\nK 0.344 0.172 0.250\nK 0.828 0.656 0.250\nY 0.333 0.667 0.250\nY 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2SbTe.\nThe XRD pattern shows main peaks at: 29.2\u00b0(1.0), 41.8\u00b0(0.78), 51.9\u00b0(0.27), 60.7\u00b0(0.12), 68.7\u00b0(0.35), 76.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108723", "output": "7.48 7.48 7.48\n33 33 33\nTm 0.254 0.254 0.254\nTm 0.746 0.746 0.746\nSb 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2Pd3Se4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.15), 19.6\u00b0(0.14), 31.3\u00b0(0.16), 32.3\u00b0(0.45), 33.4\u00b0(1.0), 34.0\u00b0(0.64), 34.5\u00b0(0.09), 35.3\u00b0(0.35), 36.0\u00b0(0.07), 39.2\u00b0(0.11), 39.7\u00b0(0.41), 45.2\u00b0(0.19), 46.5\u00b0(0.47), 47.2\u00b0(0.39), 48.4\u00b0(0.33), 49.1\u00b0(0.15), 50.9\u00b0(0.16), 51.4\u00b0(0.23), 66.1\u00b0(0.16), 68.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170203", "output": "5.77 6.28 9.92\n90 90 115\nCu 0.384 0.517 0.690\nCu 0.616 0.483 0.310\nCu 0.616 0.983 0.190\nCu 0.384 0.017 0.810\nPd 0.740 0.003 0.631\nPd 0.260 -0.003 0.369\nPd 0.260 0.497 0.131\nPd 0.740 0.503 0.869\nPd -0.000 -0.000 0.000\nPd -0.000 0.500 0.500\nSe 0.993 0.775 0.686\nSe 0.007 0.225 0.314\nSe 0.007 0.725 0.186\nSe 0.993 0.275 0.814\nSe 0.529 0.762 0.946\nSe 0.471 0.238 0.054\nSe 0.471 0.738 0.446\nSe 0.529 0.262 0.554"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrP5.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.29), 18.9\u00b0(0.41), 21.6\u00b0(0.18), 23.5\u00b0(0.68), 25.8\u00b0(1.0), 27.1\u00b0(0.44), 28.6\u00b0(0.61), 32.3\u00b0(0.32), 33.2\u00b0(0.27), 34.6\u00b0(0.47), 35.5\u00b0(0.2), 37.2\u00b0(0.2), 37.9\u00b0(0.22), 39.1\u00b0(0.19), 41.2\u00b0(0.31), 41.6\u00b0(0.24), 43.8\u00b0(0.24), 44.6\u00b0(0.34), 46.5\u00b0(0.23), 47.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22450", "output": "5.04 9.68 5.52\n90 102 90\nPr 0.983 0.250 0.647\nPr 0.017 0.750 0.353\nP 0.712 0.250 0.095\nP 0.288 0.750 0.905\nP 0.383 0.410 0.045\nP 0.617 0.910 0.955\nP 0.617 0.590 0.955\nP 0.383 0.090 0.045\nP 0.292 0.467 0.400\nP 0.708 0.967 0.600\nP 0.708 0.533 0.600\nP 0.292 0.033 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn.\nThe XRD pattern shows main peaks at: 46.0\u00b0(1.0), 67.0\u00b0(0.14), 85.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78318", "output": "2.42 2.42 2.42\n109 109 109\nMn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2CdAg.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.26), 36.7\u00b0(1.0), 45.3\u00b0(0.08), 52.8\u00b0(0.18), 59.6\u00b0(0.09), 66.0\u00b0(0.35), 78.0\u00b0(0.09), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39111", "output": "4.90 4.90 4.90\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nCd 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrFeAsF.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.29), 30.3\u00b0(1.0), 31.8\u00b0(0.13), 38.0\u00b0(0.45), 45.5\u00b0(0.42), 47.4\u00b0(0.14), 53.0\u00b0(0.33), 55.7\u00b0(0.37), 62.5\u00b0(0.06), 66.3\u00b0(0.12), 67.8\u00b0(0.1), 74.7\u00b0(0.07), 79.1\u00b0(0.09), 89.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97037", "output": "3.99 3.99 8.75\n90 90 90\nSr 0.750 0.750 0.666\nSr 0.250 0.250 0.334\nFe 0.250 0.750 0.000\nFe 0.750 0.250 0.000\nAs 0.750 0.750 0.141\nAs 0.250 0.250 0.859\nF 0.250 0.750 0.500\nF 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3S.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.1), 33.4\u00b0(1.0), 41.1\u00b0(0.27), 54.1\u00b0(0.23), 59.5\u00b0(0.09), 60.0\u00b0(0.16), 70.0\u00b0(0.25), 85.3\u00b0(0.06), 89.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185667", "output": "4.39 4.39 6.16\n110 110 90\nY 0.250 0.750 0.500\nY 0.750 0.250 0.500\nY 0.500 0.500 0.000\nS 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5Sn3.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.05), 25.6\u00b0(0.19), 27.8\u00b0(0.15), 28.7\u00b0(0.29), 31.5\u00b0(1.0), 31.9\u00b0(0.83), 32.6\u00b0(0.47), 41.6\u00b0(0.12), 46.3\u00b0(0.19), 49.0\u00b0(0.29), 50.0\u00b0(0.12), 51.6\u00b0(0.13), 52.6\u00b0(0.11), 62.4\u00b0(0.17), 63.3\u00b0(0.14), 74.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121991", "output": "9.51 9.51 6.96\n90 90 120\nLa 0.667 0.333 0.000\nLa 0.333 0.667 0.000\nLa 0.333 0.667 0.500\nLa 0.667 0.333 0.500\nLa 0.754 0.754 0.750\nLa 0.246 -0.000 0.750\nLa -0.000 0.246 0.750\nLa 0.246 0.246 0.250\nLa 0.754 0.000 0.250\nLa 0.000 0.754 0.250\nSn 0.391 0.391 0.750\nSn 0.609 -0.000 0.750\nSn -0.000 0.609 0.750\nSn 0.609 0.609 0.250\nSn 0.391 0.000 0.250\nSn 0.000 0.391 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiV.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.06), 40.6\u00b0(1.0), 41.8\u00b0(0.53), 56.8\u00b0(0.07), 60.6\u00b0(0.18), 73.0\u00b0(0.11), 75.5\u00b0(0.28), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190290", "output": "3.06 3.06 6.48\n90 90 90\nTi 0.000 0.500 0.355\nTi 0.500 -0.000 0.645\nV -0.000 0.500 0.901\nV 0.500 -0.000 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe4S2.\nThe XRD pattern shows main peaks at: 4.6\u00b0(0.96), 9.1\u00b0(0.24), 13.7\u00b0(1.0), 31.6\u00b0(0.39), 33.3\u00b0(0.09), 33.9\u00b0(0.07), 35.9\u00b0(0.1), 37.5\u00b0(0.55), 38.4\u00b0(0.51), 40.3\u00b0(0.06), 56.0\u00b0(0.34), 58.0\u00b0(0.13), 69.4\u00b0(0.08), 69.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28528", "output": "3.28 3.28 19.49\n94 90 119\nMo 0.222 0.444 0.013\nMo 0.446 0.892 0.685\nW 0.666 0.331 0.343\nSe 0.361 0.723 0.430\nSe 0.750 0.500 0.598\nSe 0.808 0.617 0.772\nSe 0.303 0.606 0.255\nS 0.529 0.057 0.933\nS 0.582 0.164 0.092"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaB2C2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.34), 33.8\u00b0(1.0), 41.6\u00b0(0.49), 48.1\u00b0(0.12), 49.0\u00b0(0.13), 54.2\u00b0(0.28), 55.0\u00b0(0.07), 60.1\u00b0(0.06), 71.1\u00b0(0.06), 75.5\u00b0(0.11), 76.0\u00b0(0.17), 80.4\u00b0(0.12), 81.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187727", "output": "3.72 5.35 5.35\n90 90 90\nCa -0.000 0.500 0.500\nCa -0.000 0.000 -0.000\nB 0.500 0.640 0.140\nB 0.500 0.860 0.640\nB 0.500 0.360 0.860\nB 0.500 0.140 0.360\nC 0.500 0.659 0.841\nC 0.500 0.841 0.341\nC 0.500 0.159 0.659\nC 0.500 0.341 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Nb2ZnO9.\nThe XRD pattern shows main peaks at: 30.5\u00b0(1.0), 37.6\u00b0(0.08), 43.7\u00b0(0.34), 54.2\u00b0(0.34), 63.5\u00b0(0.16), 72.1\u00b0(0.16), 88.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10102", "output": "5.85 5.85 7.19\n90 90 120\nBa 0.667 0.333 0.335\nBa 0.333 0.667 0.665\nBa 0.000 0.000 0.000\nNb 0.333 0.667 0.177\nNb 0.667 0.333 0.823\nZn 0.000 0.000 0.500\nO 0.829 0.171 0.675\nO 0.829 0.657 0.675\nO 0.343 0.171 0.675\nO 0.657 0.829 0.325\nO 0.171 0.343 0.325\nO 0.171 0.829 0.325\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Br.\nThe XRD pattern shows main peaks at: 33.2\u00b0(0.49), 34.1\u00b0(1.0), 38.5\u00b0(0.48), 39.3\u00b0(0.56), 51.7\u00b0(0.12), 52.4\u00b0(0.14), 54.3\u00b0(0.11), 56.2\u00b0(0.12), 58.1\u00b0(0.13), 59.3\u00b0(0.11), 63.4\u00b0(0.17), 70.2\u00b0(0.1), 73.0\u00b0(0.1), 75.1\u00b0(0.22), 76.7\u00b0(0.08), 89.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185720", "output": "5.52 5.52 3.45\n102 102 115\nZr 0.723 0.127 0.499\nZr 0.127 0.723 0.499\nZr 0.532 0.532 0.903\nBr 0.128 0.128 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZrPd.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.14), 25.6\u00b0(0.18), 30.1\u00b0(1.0), 31.5\u00b0(0.45), 36.5\u00b0(0.09), 45.1\u00b0(0.08), 48.0\u00b0(0.36), 52.5\u00b0(0.31), 61.7\u00b0(0.12), 62.5\u00b0(0.2), 73.9\u00b0(0.22), 77.5\u00b0(0.05), 85.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63922", "output": "6.97 6.97 6.97\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nZr 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCu2Ge2.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.21), 33.8\u00b0(0.85), 35.0\u00b0(1.0), 43.2\u00b0(0.66), 46.8\u00b0(0.12), 49.4\u00b0(0.3), 55.9\u00b0(0.38), 62.7\u00b0(0.34), 67.7\u00b0(0.22), 73.9\u00b0(0.23), 89.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15481", "output": "4.19 4.19 5.93\n110 110 89\nPr 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.624 0.624 0.247\nGe 0.376 0.376 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2RhPt.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.16), 31.9\u00b0(1.0), 45.7\u00b0(0.84), 56.8\u00b0(0.25), 66.7\u00b0(0.13), 75.8\u00b0(0.33), 84.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193095", "output": "3.97 3.97 3.97\n60 60 59\nBe 0.500 0.500 0.500\nBe 0.000 0.000 0.000\nRh 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCrIn2.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.15), 23.3\u00b0(0.23), 31.4\u00b0(1.0), 35.3\u00b0(0.31), 37.6\u00b0(0.83), 41.5\u00b0(0.58), 46.3\u00b0(0.15), 48.2\u00b0(0.12), 55.6\u00b0(0.33), 56.8\u00b0(0.16), 60.2\u00b0(0.18), 65.4\u00b0(0.05), 68.6\u00b0(0.09), 69.4\u00b0(0.21), 71.7\u00b0(0.15), 73.1\u00b0(0.23), 76.2\u00b0(0.12), 79.1\u00b0(0.05), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71216", "output": "3.08 3.08 7.63\n90 90 90\nBe 0.000 0.000 0.565\nCr 0.500 0.500 0.693\nIn 0.000 0.000 0.939\nIn 0.500 0.500 0.303"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaClO.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 22.9\u00b0(0.42), 32.6\u00b0(0.15), 33.1\u00b0(0.06), 36.5\u00b0(0.2), 46.8\u00b0(0.1), 49.8\u00b0(0.08), 52.6\u00b0(0.06), 58.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114773", "output": "5.50 5.50 6.22\n90 90 90\nNa 0.000 0.000 0.685\nCl 0.000 0.000 0.274\nO 0.000 0.000 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlRuRh.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.35), 40.8\u00b0(1.0), 48.2\u00b0(0.18), 59.0\u00b0(0.19), 74.2\u00b0(0.37), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189371", "output": "4.43 4.43 4.43\n59 59 59\nRh 0.250 0.250 0.250\nHf 0.500 0.500 0.500\nAl -0.000 -0.000 0.000\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SO3.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.74), 21.2\u00b0(1.0), 21.6\u00b0(0.84), 24.2\u00b0(0.15), 26.8\u00b0(0.88), 30.8\u00b0(0.96), 31.1\u00b0(0.26), 36.8\u00b0(0.17), 37.6\u00b0(0.34), 38.5\u00b0(0.51), 39.0\u00b0(0.07), 43.0\u00b0(0.07), 46.3\u00b0(0.17), 47.3\u00b0(0.05), 49.7\u00b0(0.07), 61.7\u00b0(0.15), 64.1\u00b0(0.09), 65.3\u00b0(0.08), 67.0\u00b0(0.12), 80.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22625", "output": "4.08 6.10 8.96\n110 90 90\nS 0.524 0.387 0.205\nS 0.476 0.613 0.795\nS 0.976 0.887 0.705\nS 0.024 0.113 0.295\nO 0.307 0.653 0.939\nO 0.144 0.093 0.795\nO 0.644 0.407 0.705\nO 0.193 0.153 0.439\nO 0.727 0.838 0.835\nO 0.807 0.847 0.561\nO 0.356 0.593 0.295\nO 0.273 0.162 0.165\nO 0.856 0.907 0.205\nO 0.773 0.338 0.335\nO 0.693 0.347 0.061\nO 0.227 0.662 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaVMo2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.15), 31.7\u00b0(0.15), 40.5\u00b0(1.0), 43.0\u00b0(0.06), 58.6\u00b0(0.15), 73.6\u00b0(0.34), 87.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189025", "output": "3.15 3.15 6.30\n90 90 90\nMo -0.000 -0.000 0.761\nMo 0.000 0.000 0.239\nV 0.500 0.500 -0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Mg.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.17), 23.8\u00b0(0.51), 28.7\u00b0(1.0), 32.0\u00b0(0.13), 35.9\u00b0(0.62), 40.3\u00b0(0.16), 48.7\u00b0(0.08), 49.6\u00b0(0.21), 51.6\u00b0(0.43), 52.4\u00b0(0.4), 60.0\u00b0(0.13), 62.7\u00b0(0.08), 69.3\u00b0(0.09), 71.6\u00b0(0.08), 74.2\u00b0(0.07), 76.5\u00b0(0.13), 78.9\u00b0(0.12), 80.5\u00b0(0.12), 82.7\u00b0(0.11), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94352", "output": "5.59 5.59 5.03\n90 90 90\nHf 0.332 0.332 0.000\nHf 0.668 0.668 0.000\nHf 0.832 0.168 0.500\nHf 0.168 0.832 0.500\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReAsAu.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.6), 40.7\u00b0(1.0), 48.1\u00b0(0.32), 58.9\u00b0(0.17), 64.7\u00b0(0.12), 74.0\u00b0(0.38), 79.3\u00b0(0.1), 88.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75717", "output": "4.44 4.44 4.44\n60 60 60\nRe 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaMg2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.47), 15.7\u00b0(0.15), 24.3\u00b0(0.1), 25.5\u00b0(0.06), 26.2\u00b0(0.49), 28.6\u00b0(1.0), 31.5\u00b0(0.3), 39.2\u00b0(0.86), 50.7\u00b0(0.16), 58.0\u00b0(0.2), 59.1\u00b0(0.1), 65.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80392", "output": "13.60 7.69 7.69\n27 27 27\nSr 0.500 0.000 -0.000\nCa 0.000 0.000 0.000\nMg 0.757 -0.000 -0.000\nMg 0.243 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2S2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 28.5\u00b0(0.76), 29.8\u00b0(0.14), 32.2\u00b0(0.35), 41.7\u00b0(0.64), 45.3\u00b0(0.13), 50.5\u00b0(0.64), 52.9\u00b0(0.21), 54.4\u00b0(0.44), 59.0\u00b0(0.05), 59.7\u00b0(0.1), 67.5\u00b0(0.13), 70.2\u00b0(0.17), 77.4\u00b0(0.15), 86.9\u00b0(0.13), 88.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178850", "output": "3.62 3.62 6.00\n90 90 120\nLi -0.000 0.000 -0.000\nFe 0.333 0.667 0.367\nFe 0.667 0.333 0.633\nS 0.333 0.667 0.732\nS 0.667 0.333 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCrSe2.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.17), 19.0\u00b0(0.41), 28.7\u00b0(0.42), 31.3\u00b0(1.0), 31.8\u00b0(0.15), 33.7\u00b0(0.22), 35.1\u00b0(0.39), 38.5\u00b0(0.36), 40.6\u00b0(0.52), 45.2\u00b0(0.35), 47.7\u00b0(0.16), 53.1\u00b0(0.13), 55.3\u00b0(0.38), 63.5\u00b0(0.28), 64.9\u00b0(0.13), 70.8\u00b0(0.1), 85.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37020", "output": "3.32 3.32 9.53\n79 79 60\nTl 0.162 0.162 0.515\nCr 0.996 0.996 0.011\nSe 0.384 0.384 0.847\nSe 0.275 0.275 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.1), 22.6\u00b0(0.72), 26.0\u00b0(1.0), 26.7\u00b0(0.66), 29.3\u00b0(0.41), 36.9\u00b0(0.23), 37.6\u00b0(0.61), 39.8\u00b0(0.18), 41.9\u00b0(0.17), 43.8\u00b0(0.36), 44.8\u00b0(0.29), 46.1\u00b0(0.27), 46.5\u00b0(0.09), 55.0\u00b0(0.09), 56.3\u00b0(0.1), 62.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150952", "output": "8.27 4.88 4.81\n90 89 126\nHg 0.002 0.172 0.322\nHg 0.503 0.172 0.678\nS 0.002 0.684 0.826\nS 0.502 0.684 0.174\nO 0.002 0.382 0.785\nO 0.502 0.382 0.215\nO 0.002 0.733 0.132\nO 0.502 0.733 0.868\nO 0.826 0.643 0.690\nO 0.326 0.643 0.310\nO 0.179 0.997 0.690\nO 0.679 0.997 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2FeW.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.31), 30.6\u00b0(0.18), 43.8\u00b0(1.0), 51.9\u00b0(0.16), 54.4\u00b0(0.05), 63.7\u00b0(0.16), 70.2\u00b0(0.07), 72.3\u00b0(0.07), 80.5\u00b0(0.3), 86.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156785", "output": "4.13 4.13 4.13\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3Cl2O2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.22), 18.8\u00b0(0.47), 26.1\u00b0(0.86), 27.6\u00b0(0.43), 29.0\u00b0(1.0), 29.6\u00b0(0.27), 30.1\u00b0(0.24), 30.8\u00b0(0.86), 33.2\u00b0(0.31), 34.8\u00b0(0.23), 35.5\u00b0(0.58), 37.3\u00b0(0.44), 38.2\u00b0(0.22), 41.3\u00b0(0.34), 41.8\u00b0(0.28), 51.2\u00b0(0.23), 54.4\u00b0(0.24), 56.1\u00b0(0.21), 57.9\u00b0(0.22), 58.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12474", "output": "6.38 7.04 6.91\n90 113 90\nHg 0.417 0.866 0.758\nHg 0.583 0.366 0.742\nHg 0.583 0.134 0.242\nHg 0.417 0.634 0.258\nHg -0.000 0.500 0.500\nHg 0.000 0.000 0.000\nCl 0.788 0.627 0.050\nCl 0.212 0.127 0.450\nCl 0.788 0.873 0.550\nCl 0.212 0.373 0.950\nO 0.329 0.605 0.562\nO 0.671 0.105 0.938\nO 0.671 0.395 0.438\nO 0.329 0.895 0.062"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Al3Co2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.61), 26.5\u00b0(0.12), 40.4\u00b0(1.0), 40.9\u00b0(0.57), 43.4\u00b0(0.66), 46.7\u00b0(0.22), 51.6\u00b0(0.11), 54.5\u00b0(0.09), 56.5\u00b0(0.08), 56.9\u00b0(0.16), 62.3\u00b0(0.11), 65.7\u00b0(0.15), 74.6\u00b0(0.07), 77.3\u00b0(0.15), 78.3\u00b0(0.14), 81.3\u00b0(0.07), 82.4\u00b0(0.19), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190436", "output": "2.98 6.73 6.73\n120 90 90\nCo 0.000 0.667 0.333\nCo -0.000 0.333 0.667\nAl 0.000 0.234 0.234\nAl 0.000 0.766 -0.000\nAl -0.000 -0.000 0.766\nTi 0.500 0.578 0.578\nTi 0.500 0.422 -0.000\nTi 0.500 -0.000 0.422"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VP2HO8.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.48), 24.0\u00b0(0.95), 25.7\u00b0(1.0), 32.4\u00b0(0.42), 35.1\u00b0(0.99), 35.7\u00b0(0.48), 39.0\u00b0(0.14), 41.9\u00b0(0.08), 42.9\u00b0(0.13), 44.0\u00b0(0.17), 49.4\u00b0(0.19), 52.7\u00b0(0.23), 56.6\u00b0(0.08), 58.2\u00b0(0.11), 59.1\u00b0(0.08), 60.2\u00b0(0.23), 63.0\u00b0(0.12), 63.4\u00b0(0.27), 67.7\u00b0(0.12), 74.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44143", "output": "5.02 5.07 6.15\n90 89 113\nLi 0.617 0.224 0.758\nLi -0.000 -0.000 0.500\nLi 0.383 0.776 0.242\nV 0.000 0.000 0.000\nP 0.639 0.362 0.246\nP 0.361 0.638 0.754\nH -0.000 0.500 0.500\nO 0.755 0.251 0.051\nO 0.776 0.297 0.460\nO 0.306 0.196 0.262\nO 0.272 0.307 0.764\nO 0.728 0.693 0.236\nO 0.694 0.804 0.738\nO 0.224 0.703 0.540\nO 0.245 0.749 0.949"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNF.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 26.1\u00b0(0.27), 35.9\u00b0(0.21), 46.1\u00b0(0.36), 49.6\u00b0(0.1), 52.7\u00b0(0.48), 70.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116022", "output": "3.94 3.94 3.68\n90 90 120\nLi 0.333 0.667 0.000\nN 0.667 0.333 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2Cr3Si3.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.12), 28.9\u00b0(0.12), 30.7\u00b0(0.39), 37.3\u00b0(0.28), 38.0\u00b0(0.23), 38.8\u00b0(0.36), 40.1\u00b0(0.37), 42.0\u00b0(0.57), 42.5\u00b0(1.0), 43.3\u00b0(0.39), 43.9\u00b0(0.13), 45.1\u00b0(0.4), 45.5\u00b0(0.27), 64.0\u00b0(0.11), 70.1\u00b0(0.09), 70.8\u00b0(0.27), 71.4\u00b0(0.08), 72.6\u00b0(0.13), 79.5\u00b0(0.09), 88.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144659", "output": "7.30 7.30 4.82\n90 90 122\nNb 0.810 0.810 0.500\nNb 0.752 -0.001 0.000\nNb -0.001 0.752 0.000\nNb 0.213 0.213 0.000\nCr 0.666 0.337 0.252\nCr 0.337 0.666 0.252\nCr 0.337 0.666 0.748\nCr 0.666 0.337 0.748\nCr 0.245 0.991 0.500\nCr 0.991 0.245 0.500\nSi 0.591 0.009 0.500\nSi 0.009 0.591 0.500\nSi 0.391 0.391 0.500\nSi 0.406 0.000 0.000\nSi 0.000 0.406 0.000\nSi 0.586 0.586 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNi3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.26), 33.3\u00b0(0.21), 41.1\u00b0(1.0), 47.9\u00b0(0.45), 53.9\u00b0(0.11), 59.6\u00b0(0.09), 70.0\u00b0(0.3), 74.9\u00b0(0.05), 84.5\u00b0(0.34), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126349", "output": "3.80 3.80 3.80\n90 90 90\nTm 0.000 0.000 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnF4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 25.0\u00b0(0.82), 25.4\u00b0(0.8), 32.0\u00b0(0.07), 32.6\u00b0(0.09), 34.5\u00b0(0.1), 36.5\u00b0(0.3), 37.4\u00b0(0.37), 40.1\u00b0(0.32), 41.1\u00b0(0.32), 47.8\u00b0(0.13), 49.9\u00b0(0.12), 50.6\u00b0(0.13), 51.3\u00b0(0.23), 53.3\u00b0(0.22), 54.2\u00b0(0.09), 54.7\u00b0(0.1), 56.1\u00b0(0.1), 56.7\u00b0(0.09), 63.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30605", "output": "5.59 5.20 7.46\n132 112 90\nSn 0.943 0.499 -0.001\nSn 0.554 -0.001 -0.001\nF 0.956 0.385 0.219\nF 0.541 0.114 0.778\nF 0.215 0.574 0.738\nF 0.022 0.074 0.738\nF 0.282 0.924 0.259\nF 0.475 0.424 0.259\nF 0.762 0.885 0.219\nF 0.735 0.614 0.778"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UGePd.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.25), 33.4\u00b0(0.17), 35.4\u00b0(1.0), 37.4\u00b0(0.07), 40.3\u00b0(0.43), 42.2\u00b0(0.07), 54.6\u00b0(0.22), 59.6\u00b0(0.05), 60.3\u00b0(0.09), 61.5\u00b0(0.05), 67.4\u00b0(0.11), 69.8\u00b0(0.12), 70.2\u00b0(0.16), 72.9\u00b0(0.07), 76.0\u00b0(0.06), 78.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169489", "output": "4.50 6.68 7.74\n90 90 90\nU 0.750 0.502 0.716\nU 0.750 0.002 0.784\nU 0.250 0.498 0.284\nU 0.250 0.998 0.216\nGe 0.750 0.718 0.090\nGe 0.750 0.218 0.410\nGe 0.250 0.282 0.910\nGe 0.250 0.782 0.590\nPd 0.750 0.302 0.080\nPd 0.750 0.802 0.420\nPd 0.250 0.698 0.920\nPd 0.250 0.198 0.580"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co4B.\nThe XRD pattern shows main peaks at: 38.3\u00b0(0.37), 41.7\u00b0(0.12), 43.4\u00b0(0.2), 44.0\u00b0(0.32), 45.2\u00b0(1.0), 46.0\u00b0(0.88), 47.3\u00b0(0.26), 47.8\u00b0(0.24), 49.8\u00b0(0.3), 50.3\u00b0(0.17), 53.3\u00b0(0.1), 53.8\u00b0(0.15), 55.3\u00b0(0.15), 58.7\u00b0(0.12), 81.4\u00b0(0.09), 82.0\u00b0(0.13), 84.6\u00b0(0.15), 85.8\u00b0(0.19), 88.5\u00b0(0.09), 89.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144680", "output": "6.64 4.35 5.04\n89 90 90\nCo 0.183 0.654 0.305\nCo 0.814 0.848 0.826\nCo 0.694 0.350 0.685\nCo 0.311 0.152 0.187\nCo 0.306 0.350 0.685\nCo 0.689 0.152 0.187\nCo 0.817 0.654 0.305\nCo 0.186 0.848 0.826\nCo 0.000 0.134 0.461\nCo 0.000 0.332 0.978\nCo 0.500 0.863 0.532\nCo 0.500 0.639 0.024\nB 0.000 0.564 0.622\nB 0.500 0.071 0.883\nB 0.500 0.439 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co.\nThe XRD pattern shows main peaks at: 42.0\u00b0(0.08), 43.6\u00b0(0.45), 45.1\u00b0(0.33), 48.0\u00b0(1.0), 54.7\u00b0(0.22), 73.5\u00b0(0.09), 76.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106940", "output": "2.48 2.48 8.05\n90 90 120\nCo 0.000 0.000 0.000\nCo 0.333 0.667 0.250\nCo 0.000 0.000 0.500\nCo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSnAu2.\nThe XRD pattern shows main peaks at: 36.0\u00b0(1.0), 51.9\u00b0(0.2), 64.8\u00b0(0.41), 76.5\u00b0(0.12), 87.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41000", "output": "4.98 4.98 4.98\n60 60 60\nTb 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCeS3.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 25.9\u00b0(0.17), 27.2\u00b0(0.19), 30.9\u00b0(0.39), 32.4\u00b0(0.39), 36.7\u00b0(0.38), 38.2\u00b0(0.19), 39.4\u00b0(0.16), 42.9\u00b0(0.16), 46.1\u00b0(0.28), 46.9\u00b0(0.15), 48.5\u00b0(0.15), 50.8\u00b0(0.06), 53.2\u00b0(0.2), 55.1\u00b0(0.06), 56.2\u00b0(0.07), 62.9\u00b0(0.09), 67.9\u00b0(0.17), 69.8\u00b0(0.1), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150857", "output": "6.83 6.83 9.16\n90 90 147\nYb 0.000 0.000 0.250\nYb 1.000 1.000 0.750\nCe 0.250 0.750 0.000\nCe 0.750 0.250 0.500\nS 0.351 0.649 0.320\nS 0.649 0.351 0.820\nS 0.649 0.351 0.180\nS 0.351 0.649 0.680\nS 0.895 0.105 0.000\nS 0.105 0.895 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPd3.\nThe XRD pattern shows main peaks at: 32.7\u00b0(0.41), 35.1\u00b0(0.37), 37.0\u00b0(0.47), 38.9\u00b0(1.0), 39.2\u00b0(0.65), 41.2\u00b0(0.32), 42.6\u00b0(0.34), 44.1\u00b0(0.28), 46.0\u00b0(0.13), 47.6\u00b0(0.25), 50.0\u00b0(0.23), 59.3\u00b0(0.1), 65.9\u00b0(0.11), 66.6\u00b0(0.1), 70.5\u00b0(0.22), 71.7\u00b0(0.16), 72.3\u00b0(0.16), 73.2\u00b0(0.13), 76.7\u00b0(0.08), 85.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154598", "output": "5.36 5.82 7.63\n90 90 90\nSi 0.527 0.897 0.750\nSi 0.027 0.603 0.250\nSi 0.473 0.103 0.250\nSi 0.973 0.397 0.750\nPd 0.679 0.180 0.948\nPd 0.179 0.320 0.052\nPd 0.321 0.820 0.448\nPd 0.821 0.680 0.552\nPd 0.321 0.820 0.052\nPd 0.821 0.680 0.948\nPd 0.679 0.180 0.552\nPd 0.179 0.320 0.448\nPd 0.096 0.005 0.750\nPd 0.596 0.495 0.250\nPd 0.904 0.995 0.250\nPd 0.404 0.505 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFe2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.13), 23.1\u00b0(0.09), 24.9\u00b0(0.08), 38.6\u00b0(0.23), 41.7\u00b0(0.67), 44.9\u00b0(0.09), 45.5\u00b0(1.0), 46.5\u00b0(0.98), 47.3\u00b0(0.23), 51.1\u00b0(0.28), 52.7\u00b0(0.14), 58.1\u00b0(0.07), 72.0\u00b0(0.2), 74.7\u00b0(0.2), 78.1\u00b0(0.27), 80.3\u00b0(0.11), 82.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152656", "output": "4.66 4.66 7.69\n90 90 119\nTi 0.333 0.667 0.066\nTi 0.667 0.333 0.566\nTi 0.667 0.333 0.934\nTi 0.333 0.667 0.434\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.828 0.656 0.250\nFe 0.344 0.172 0.250\nFe 0.828 0.172 0.250\nFe 0.172 0.344 0.750\nFe 0.656 0.828 0.750\nFe 0.172 0.828 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2S3.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.53), 18.5\u00b0(0.38), 25.4\u00b0(0.16), 27.6\u00b0(1.0), 29.4\u00b0(0.85), 31.5\u00b0(0.54), 32.5\u00b0(0.14), 33.6\u00b0(0.07), 40.5\u00b0(0.24), 42.6\u00b0(0.06), 48.9\u00b0(0.7), 53.1\u00b0(0.26), 53.7\u00b0(0.29), 57.9\u00b0(0.18), 58.3\u00b0(0.2), 75.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9159", "output": "6.44 6.46 7.09\n116 90 119\nGa 0.135 0.405 0.620\nGa 0.270 0.405 0.120\nGa 0.446 0.088 0.628\nGa 0.641 0.088 0.128\nS 0.436 0.681 0.505\nS 0.244 0.681 0.005\nS 0.760 0.355 0.512\nS 0.595 0.355 0.012\nS 0.911 -0.007 0.985\nS 0.082 -0.007 0.485"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPPd.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.59), 25.7\u00b0(0.4), 36.3\u00b0(1.0), 44.3\u00b0(0.57), 51.9\u00b0(0.33), 52.9\u00b0(0.11), 58.5\u00b0(0.24), 59.4\u00b0(0.12), 70.3\u00b0(0.07), 71.4\u00b0(0.25), 76.2\u00b0(0.21), 81.5\u00b0(0.09), 87.2\u00b0(0.08), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178973", "output": "4.09 4.09 3.46\n90 90 120\nMg 0.000 0.000 0.000\nP 0.333 0.667 0.500\nPd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4RuI5.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.11), 9.9\u00b0(0.24), 25.8\u00b0(0.08), 28.5\u00b0(1.0), 31.4\u00b0(0.1), 33.6\u00b0(0.07), 39.1\u00b0(0.18), 40.6\u00b0(0.39), 42.5\u00b0(0.18), 49.1\u00b0(0.08), 51.8\u00b0(0.17), 59.1\u00b0(0.1), 66.9\u00b0(0.06), 69.3\u00b0(0.08), 76.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150556", "output": "10.01 10.01 9.22\n76 76 24\nPr 0.001 0.001 0.787\nPr 0.999 0.999 0.213\nPr 0.356 0.356 0.075\nPr 0.644 0.644 0.925\nRu 0.500 0.500 0.000\nI 0.171 0.171 0.649\nI 0.829 0.829 0.351\nI 0.173 0.173 0.179\nI 0.827 0.827 0.821\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgO2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.57), 23.7\u00b0(0.9), 25.3\u00b0(0.1), 29.8\u00b0(1.0), 32.5\u00b0(0.62), 35.0\u00b0(0.22), 38.4\u00b0(0.18), 39.5\u00b0(0.16), 46.6\u00b0(0.22), 51.1\u00b0(0.43), 56.3\u00b0(0.34), 61.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2475", "output": "3.90 3.90 7.56\n104 104 90\nK 0.670 0.670 0.340\nK 0.330 0.330 0.660\nHg 0.000 0.000 0.000\nO 0.858 0.858 0.716\nO 0.142 0.142 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiH6O2F6.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.4), 18.9\u00b0(0.65), 24.9\u00b0(1.0), 33.0\u00b0(0.22), 38.0\u00b0(0.22), 41.8\u00b0(0.78), 47.1\u00b0(0.23), 51.2\u00b0(0.27), 54.2\u00b0(0.19), 61.1\u00b0(0.19), 62.2\u00b0(0.15), 64.5\u00b0(0.09), 69.2\u00b0(0.11), 74.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141732", "output": "5.43 5.43 5.49\n90 90 120\nTi 0.000 0.000 0.000\nH 0.149 0.493 0.284\nH 0.507 0.656 0.284\nH 0.493 0.149 0.716\nH 0.344 0.851 0.284\nH 0.656 0.507 0.716\nH 0.851 0.344 0.716\nO 0.333 0.667 0.335\nO 0.667 0.333 0.665\nF 0.317 0.113 0.207\nF 0.887 0.204 0.207\nF 0.113 0.317 0.793\nF 0.796 0.683 0.207\nF 0.204 0.887 0.793\nF 0.683 0.796 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd2GaCuTe4.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 40.1\u00b0(0.48), 40.5\u00b0(0.27), 47.2\u00b0(0.15), 47.8\u00b0(0.33), 58.6\u00b0(0.09), 64.4\u00b0(0.07), 73.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107573", "output": "7.80 7.80 7.80\n132 132 69\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nGa 0.500 0.500 -0.000\nCu 0.000 0.000 0.000\nTe 0.642 0.642 0.510\nTe 0.358 0.868 0.000\nTe 0.132 0.132 0.490\nTe 0.868 0.358 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMo2HPt.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.1), 31.7\u00b0(0.08), 38.5\u00b0(1.0), 43.3\u00b0(0.17), 45.4\u00b0(0.33), 64.5\u00b0(0.23), 66.2\u00b0(0.11), 76.1\u00b0(0.14), 79.2\u00b0(0.24), 82.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187590", "output": "3.99 3.99 4.18\n90 90 90\nH 0.000 0.000 0.000\nMo 0.000 0.500 0.000\nMo 0.500 0.000 0.000\nPt 0.500 0.500 0.500\nTa 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V9Te8.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.12), 25.1\u00b0(0.16), 25.6\u00b0(0.25), 26.1\u00b0(0.35), 28.0\u00b0(0.25), 28.3\u00b0(0.31), 29.5\u00b0(0.44), 30.9\u00b0(0.85), 31.7\u00b0(1.0), 35.7\u00b0(0.26), 37.1\u00b0(0.39), 40.2\u00b0(0.46), 41.1\u00b0(0.27), 42.5\u00b0(0.32), 44.4\u00b0(0.47), 46.0\u00b0(0.41), 48.1\u00b0(0.4), 52.8\u00b0(0.2), 53.5\u00b0(0.19), 54.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168879", "output": "7.11 7.23 7.57\n105 74 90\nV 0.503 0.496 0.284\nV 0.499 0.495 0.700\nV 0.571 0.793 0.528\nV 0.571 0.770 0.074\nV 0.430 0.210 0.468\nV 0.439 0.228 0.929\nV 0.718 0.429 0.927\nV 0.239 0.582 0.578\nV 0.289 0.569 0.087\nTe 0.161 0.302 0.287\nTe 0.144 0.319 0.796\nTe 0.827 0.695 0.712\nTe 0.857 0.674 0.209\nTe 0.706 0.142 0.115\nTe 0.733 0.149 0.594\nTe 0.293 0.853 0.890\nTe 0.268 0.868 0.403"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrPH.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 31.3\u00b0(0.35), 39.2\u00b0(0.45), 40.5\u00b0(0.48), 47.1\u00b0(0.14), 52.0\u00b0(0.46), 57.6\u00b0(0.15), 70.3\u00b0(0.08), 72.8\u00b0(0.15), 73.6\u00b0(0.08), 79.8\u00b0(0.14), 82.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135059", "output": "4.46 4.46 2.85\n90 90 120\nZr 0.667 0.333 0.000\nP 0.333 0.667 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGeN.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.59), 33.3\u00b0(0.3), 34.6\u00b0(0.27), 37.7\u00b0(1.0), 42.6\u00b0(0.1), 48.8\u00b0(0.3), 59.5\u00b0(0.19), 62.4\u00b0(0.09), 70.7\u00b0(0.17), 72.6\u00b0(0.13), 80.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110305", "output": "3.10 3.10 10.37\n90 90 120\nNa 0.667 0.333 0.753\nNa 0.333 0.667 0.253\nGe 1.000 1.000 0.500\nGe 0.000 0.000 0.000\nN 0.333 0.667 0.591\nN 0.667 0.333 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSO.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.41), 21.7\u00b0(0.94), 28.0\u00b0(0.16), 28.7\u00b0(1.0), 32.7\u00b0(0.3), 33.4\u00b0(0.49), 33.7\u00b0(0.48), 37.9\u00b0(0.15), 41.6\u00b0(0.37), 42.4\u00b0(0.12), 44.8\u00b0(0.19), 49.9\u00b0(0.33), 51.3\u00b0(0.26), 56.4\u00b0(0.13), 59.6\u00b0(0.17), 60.1\u00b0(0.24), 61.6\u00b0(0.18), 62.8\u00b0(0.13), 76.4\u00b0(0.08), 82.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159847", "output": "3.56 6.38 5.32\n89 90 90\nLi 0.000 0.285 0.118\nLi 0.000 0.715 0.618\nAl 0.500 0.873 0.028\nAl 0.500 0.127 0.528\nS 0.000 0.684 0.152\nS 0.000 0.316 0.652\nO 0.500 0.116 0.193\nO 0.500 0.884 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeO2.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.13), 33.1\u00b0(0.3), 36.7\u00b0(1.0), 47.5\u00b0(0.38), 56.0\u00b0(0.05), 57.9\u00b0(0.1), 61.5\u00b0(0.38), 68.3\u00b0(0.07), 69.4\u00b0(0.1), 78.1\u00b0(0.13), 81.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8624", "output": "5.41 5.41 3.19\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nO 0.750 0.750 0.000\nO 0.250 0.750 -0.000\nO 0.750 0.250 -0.000\nO 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGe2Os2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.51), 29.6\u00b0(0.06), 34.2\u00b0(0.21), 34.8\u00b0(1.0), 36.1\u00b0(0.11), 42.3\u00b0(0.51), 46.3\u00b0(0.19), 47.3\u00b0(0.37), 50.6\u00b0(0.06), 55.5\u00b0(0.11), 56.8\u00b0(0.12), 61.4\u00b0(0.18), 64.1\u00b0(0.17), 72.6\u00b0(0.23), 81.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155616", "output": "4.27 4.27 5.82\n111 111 90\nY 0.000 0.000 0.000\nGe 0.627 0.627 0.253\nGe 0.373 0.373 0.747\nOs 0.750 0.250 0.500\nOs 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeCo4.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 44.8\u00b0(0.95), 46.9\u00b0(0.77), 54.8\u00b0(0.27), 60.2\u00b0(0.18), 73.4\u00b0(0.26), 81.1\u00b0(0.25), 85.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65251", "output": "4.74 4.74 4.74\n60 60 60\nNa 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nCo 0.123 0.626 0.626\nCo 0.626 0.626 0.626\nCo 0.626 0.123 0.626\nCo 0.626 0.626 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3H.\nThe XRD pattern shows main peaks at: 31.6\u00b0(1.0), 36.6\u00b0(0.57), 52.7\u00b0(0.31), 62.8\u00b0(0.4), 66.0\u00b0(0.1), 77.8\u00b0(0.06), 86.5\u00b0(0.12), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123205", "output": "3.47 3.47 8.52\n90 90 120\nEr 0.333 0.667 0.164\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.836\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSbPd2.\nThe XRD pattern shows main peaks at: 37.8\u00b0(1.0), 54.5\u00b0(0.16), 68.3\u00b0(0.34), 80.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39912", "output": "4.76 4.76 4.76\n60 60 60\nYb 0.750 0.750 0.750\nSb 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Sn.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.31), 31.7\u00b0(0.12), 36.8\u00b0(0.25), 39.8\u00b0(0.25), 42.0\u00b0(1.0), 49.3\u00b0(0.06), 51.8\u00b0(0.07), 55.3\u00b0(0.13), 65.2\u00b0(0.06), 66.3\u00b0(0.14), 72.9\u00b0(0.07), 73.8\u00b0(0.17), 80.2\u00b0(0.18), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18175", "output": "5.64 5.64 4.52\n90 90 120\nV 0.149 0.298 0.750\nV 0.851 0.149 0.250\nV 0.851 0.702 0.250\nV 0.149 0.851 0.750\nV 0.702 0.851 0.750\nV 0.298 0.149 0.250\nSn 0.667 0.333 0.750\nSn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe2O4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.23), 29.6\u00b0(1.0), 30.2\u00b0(0.1), 32.8\u00b0(0.9), 34.6\u00b0(0.78), 41.6\u00b0(0.11), 47.3\u00b0(0.57), 52.1\u00b0(0.74), 55.6\u00b0(0.05), 60.5\u00b0(0.36), 61.0\u00b0(0.11), 62.8\u00b0(0.44), 64.0\u00b0(0.13), 73.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17467", "output": "8.50 8.50 8.50\n23 23 23\nY 0.000 0.000 0.000\nFe 0.787 0.787 0.787\nFe 0.213 0.213 0.213\nO 0.873 0.873 0.873\nO 0.127 0.127 0.127\nO 0.709 0.709 0.709\nO 0.291 0.291 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InBi.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.29), 22.1\u00b0(0.37), 30.2\u00b0(1.0), 33.5\u00b0(0.12), 36.0\u00b0(0.23), 40.0\u00b0(0.27), 41.6\u00b0(0.05), 44.2\u00b0(0.22), 46.2\u00b0(0.24), 53.2\u00b0(0.12), 54.0\u00b0(0.16), 57.9\u00b0(0.09), 62.8\u00b0(0.09), 66.7\u00b0(0.21), 68.6\u00b0(0.06), 70.1\u00b0(0.07), 72.3\u00b0(0.08), 75.6\u00b0(0.09), 83.2\u00b0(0.09), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69647", "output": "3.19 3.19 8.03\n90 90 90\nBe 0.000 0.000 0.083\nBe 0.500 0.500 0.168\nIn 0.500 0.500 0.833\nBi 0.000 0.000 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Mn2Se2O3.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.05), 26.4\u00b0(0.33), 28.7\u00b0(0.07), 31.5\u00b0(0.28), 32.7\u00b0(1.0), 37.0\u00b0(0.32), 45.1\u00b0(0.4), 48.7\u00b0(0.07), 49.4\u00b0(0.13), 50.6\u00b0(0.16), 53.0\u00b0(0.1), 54.3\u00b0(0.05), 56.8\u00b0(0.39), 65.7\u00b0(0.12), 69.1\u00b0(0.07), 75.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90165", "output": "4.02 4.02 9.77\n101 101 90\nCe 0.315 0.315 0.631\nCe 0.685 0.685 0.369\nMn 0.000 0.500 0.000\nMn 0.500 0.000 0.000\nSe 0.896 0.896 0.793\nSe 0.104 0.104 0.207\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPd.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 44.7\u00b0(0.64), 64.9\u00b0(0.2), 65.2\u00b0(0.19), 78.2\u00b0(0.26), 82.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100361", "output": "4.99 4.99 4.99\n33 33 33\nNb 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNiO3.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.07), 35.2\u00b0(1.0), 36.2\u00b0(0.19), 50.1\u00b0(0.11), 51.3\u00b0(0.2), 52.9\u00b0(0.05), 58.6\u00b0(0.08), 62.6\u00b0(0.1), 63.0\u00b0(0.12), 64.5\u00b0(0.21), 74.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19380", "output": "4.96 5.12 7.29\n90 90 90\nZn 0.983 0.056 0.250\nZn 0.483 0.444 0.750\nZn 0.517 0.556 0.250\nZn 0.017 0.944 0.750\nNi 0.500 0.000 0.000\nNi 0.000 0.500 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nO 0.193 0.199 0.929\nO 0.693 0.301 0.071\nO 0.307 0.699 0.929\nO 0.807 0.801 0.071\nO 0.193 0.199 0.571\nO 0.372 0.937 0.250\nO 0.128 0.437 0.250\nO 0.628 0.063 0.750\nO 0.307 0.699 0.571\nO 0.872 0.563 0.750\nO 0.693 0.301 0.429\nO 0.807 0.801 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMo2W.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.11), 39.8\u00b0(1.0), 57.6\u00b0(0.18), 72.3\u00b0(0.35), 85.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194403", "output": "4.52 4.52 4.52\n60 60 60\nMo -0.000 -0.000 -0.000\nMo 0.750 0.750 0.750\nW 0.250 0.250 0.250\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiS2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.13), 29.4\u00b0(0.19), 32.8\u00b0(0.65), 41.7\u00b0(1.0), 52.1\u00b0(0.42), 53.8\u00b0(0.14), 59.9\u00b0(0.09), 63.0\u00b0(0.08), 68.8\u00b0(0.19), 83.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180172", "output": "3.51 3.51 6.18\n90 90 120\nMg 0.000 -0.000 0.500\nTi -0.000 -0.000 0.000\nS 0.333 0.667 0.754\nS 0.667 0.333 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbO3.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.88), 25.8\u00b0(0.75), 29.8\u00b0(0.14), 33.5\u00b0(1.0), 36.8\u00b0(0.18), 45.4\u00b0(0.17), 48.0\u00b0(0.4), 50.6\u00b0(0.09), 53.0\u00b0(0.13), 55.3\u00b0(0.22), 57.6\u00b0(0.54), 64.1\u00b0(0.2), 66.2\u00b0(0.08), 68.3\u00b0(0.09), 72.3\u00b0(0.14), 78.2\u00b0(0.09), 82.1\u00b0(0.12), 84.0\u00b0(0.13), 87.8\u00b0(0.15), 89.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52528", "output": "5.99 5.99 5.99\n90 90 90\nLi 0.874 0.874 0.874\nLi 0.626 0.126 0.374\nLi 0.374 0.626 0.126\nLi 0.126 0.374 0.626\nSb 0.091 0.909 0.409\nSb 0.409 0.091 0.909\nSb 0.591 0.591 0.591\nSb 0.909 0.409 0.091\nO 0.773 0.865 0.515\nO 0.727 0.135 0.015\nO 0.635 0.485 0.273\nO 0.485 0.273 0.635\nO 0.515 0.773 0.865\nO 0.135 0.015 0.727\nO 0.273 0.635 0.485\nO 0.227 0.365 0.985\nO 0.865 0.515 0.773\nO 0.985 0.227 0.365\nO 0.365 0.985 0.227\nO 0.015 0.727 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnH6C4O6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 17.5\u00b0(0.22), 18.3\u00b0(0.23), 20.3\u00b0(0.58), 22.3\u00b0(0.24), 23.8\u00b0(0.33), 27.0\u00b0(0.3), 29.6\u00b0(0.25), 30.0\u00b0(0.2), 31.3\u00b0(0.14), 33.3\u00b0(0.08), 37.1\u00b0(0.1), 38.0\u00b0(0.12), 38.9\u00b0(0.07), 39.9\u00b0(0.13), 40.5\u00b0(0.06), 42.8\u00b0(0.11), 43.2\u00b0(0.18), 44.7\u00b0(0.09), 45.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112060", "output": "4.90 5.20 6.60\n79 85 82\nSn 0.013 0.821 0.693\nH 0.344 0.177 0.070\nH 0.230 0.486 0.142\nH 0.682 0.466 0.316\nH 0.796 0.157 0.243\nH -0.023 0.158 0.917\nH 0.049 0.485 0.468\nC 0.416 0.355 0.104\nC 0.610 0.287 0.282\nC 0.543 0.494 0.906\nC 0.483 0.149 0.480\nO 0.042 0.968 0.944\nO 0.984 0.674 0.441\nO 0.627 0.063 0.636\nO 0.223 0.129 0.491\nO 0.803 0.514 0.895\nO 0.399 0.580 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMn6Sn6.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.16), 29.9\u00b0(0.09), 32.8\u00b0(1.0), 35.5\u00b0(0.35), 38.1\u00b0(0.23), 38.6\u00b0(0.82), 40.2\u00b0(0.23), 43.3\u00b0(0.66), 44.8\u00b0(0.26), 49.1\u00b0(0.13), 52.8\u00b0(0.12), 58.6\u00b0(0.19), 60.3\u00b0(0.14), 62.5\u00b0(0.19), 67.0\u00b0(0.16), 68.8\u00b0(0.31), 82.8\u00b0(0.17), 84.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59757", "output": "5.46 5.46 8.97\n90 90 120\nY 0.000 0.000 0.000\nMn 0.500 -0.000 0.752\nMn -0.000 0.500 0.248\nMn 0.500 -0.000 0.248\nMn 0.500 0.500 0.248\nMn 0.500 0.500 0.752\nMn -0.000 0.500 0.752\nSn 0.333 0.667 0.500\nSn 0.667 0.333 0.500\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nSn 0.000 0.000 0.333\nSn 0.000 0.000 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Dy.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.09), 29.4\u00b0(0.4), 30.5\u00b0(0.34), 32.3\u00b0(1.0), 36.7\u00b0(0.22), 42.2\u00b0(0.06), 48.4\u00b0(0.09), 50.3\u00b0(0.24), 59.3\u00b0(0.05), 59.9\u00b0(0.27), 61.0\u00b0(0.15), 82.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127968", "output": "3.63 3.63 11.72\n90 90 119\nNd 0.000 0.000 0.500\nNd 0.333 0.667 0.246\nNd 0.667 0.333 0.754\nDy 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSi2Os2.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.2), 23.1\u00b0(0.15), 30.1\u00b0(0.06), 35.6\u00b0(1.0), 37.4\u00b0(0.17), 43.1\u00b0(0.36), 47.3\u00b0(0.07), 48.8\u00b0(0.11), 58.4\u00b0(0.2), 62.6\u00b0(0.12), 66.3\u00b0(0.16), 74.2\u00b0(0.23), 75.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86498", "output": "4.19 4.19 5.65\n111 111 89\nHo 0.000 0.000 0.000\nSi 0.628 0.628 0.256\nSi 0.372 0.372 0.744\nOs 0.250 0.750 0.500\nOs 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSeO.\nThe XRD pattern shows main peaks at: 21.4\u00b0(1.0), 27.9\u00b0(0.6), 35.4\u00b0(0.58), 37.6\u00b0(0.76), 43.6\u00b0(0.16), 47.4\u00b0(0.86), 52.6\u00b0(0.2), 57.6\u00b0(0.08), 62.2\u00b0(0.13), 66.4\u00b0(0.21), 67.8\u00b0(0.14), 70.8\u00b0(0.25), 74.8\u00b0(0.23), 80.1\u00b0(0.08), 86.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136052", "output": "4.79 4.79 3.20\n90 90 120\nBi 0.000 0.000 0.000\nSe 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 37.6\u00b0(0.48), 54.2\u00b0(0.34), 64.6\u00b0(0.4), 67.8\u00b0(0.1), 89.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152688", "output": "4.79 4.79 4.79\n90 90 90\nMg 0.500 0.287 0.250\nMg 0.500 0.787 0.750\nMg 0.000 0.287 0.750\nMg -0.000 0.787 0.250\nH 0.846 0.133 0.404\nH 0.154 0.633 0.596\nH 0.346 0.133 0.596\nH 0.654 0.633 0.404\nH 0.346 0.942 0.096\nH 0.654 0.442 0.904\nH 0.846 0.942 0.904\nH 0.154 0.442 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTaRu2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.08), 39.3\u00b0(1.0), 56.8\u00b0(0.17), 71.2\u00b0(0.34), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41444", "output": "4.59 4.59 4.59\n60 60 60\nTm 0.750 0.750 0.750\nTa 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co5CuO8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.12), 31.2\u00b0(0.22), 36.7\u00b0(1.0), 38.5\u00b0(0.12), 44.6\u00b0(0.3), 55.5\u00b0(0.07), 59.1\u00b0(0.29), 64.5\u00b0(0.3), 65.2\u00b0(0.33), 77.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47475", "output": "5.78 5.78 5.72\n60 90 120\nCo 0.625 0.250 0.125\nCo 0.002 0.997 0.002\nCo 0.625 0.250 0.625\nCo 0.248 0.503 0.248\nCo 0.125 0.750 0.625\nCu 0.625 0.750 0.625\nO 0.845 0.246 0.377\nO 0.386 0.228 0.386\nO 0.864 0.272 0.864\nO 0.873 0.722 0.405\nO 0.405 0.254 0.873\nO 0.873 0.722 0.873\nO 0.377 0.778 0.377\nO 0.377 0.778 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMn4Al8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.61), 20.7\u00b0(0.51), 29.1\u00b0(0.68), 32.4\u00b0(0.31), 35.8\u00b0(0.53), 39.3\u00b0(0.1), 41.4\u00b0(1.0), 42.1\u00b0(0.94), 43.9\u00b0(0.11), 47.1\u00b0(0.14), 49.5\u00b0(0.2), 55.8\u00b0(0.16), 59.8\u00b0(0.16), 60.4\u00b0(0.36), 66.4\u00b0(0.09), 67.8\u00b0(0.2), 69.0\u00b0(0.19), 74.0\u00b0(0.09), 75.4\u00b0(0.2), 75.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153554", "output": "6.66 6.66 6.66\n97 97 136\nEr 0.000 0.000 0.000\nMn -0.000 -0.000 0.500\nMn 0.500 0.500 0.500\nMn 0.500 0.000 0.000\nMn 0.000 0.500 -0.000\nAl 0.340 -0.000 0.340\nAl 0.660 -0.000 0.660\nAl -0.000 0.340 0.340\nAl 0.000 0.660 0.660\nAl 0.282 0.500 0.782\nAl 0.718 0.500 0.218\nAl 0.500 0.282 0.782\nAl 0.500 0.718 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyInCu.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.07), 33.2\u00b0(1.0), 36.1\u00b0(0.73), 37.0\u00b0(0.51), 42.2\u00b0(0.23), 43.8\u00b0(0.11), 46.1\u00b0(0.22), 51.2\u00b0(0.14), 56.7\u00b0(0.21), 60.5\u00b0(0.23), 64.2\u00b0(0.12), 67.9\u00b0(0.22), 71.4\u00b0(0.1), 77.1\u00b0(0.09), 78.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150363", "output": "7.42 7.42 3.94\n90 90 120\nDy 0.000 0.410 0.500\nDy 0.590 0.590 0.500\nDy 0.410 -0.000 0.500\nIn -0.000 0.745 0.000\nIn 0.255 0.255 0.000\nIn 0.745 -0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.667 0.333 0.000\nCu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErB2Rh3.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.06), 34.4\u00b0(0.84), 38.6\u00b0(1.0), 44.3\u00b0(0.49), 48.6\u00b0(0.11), 58.7\u00b0(0.1), 60.2\u00b0(0.34), 67.2\u00b0(0.14), 69.9\u00b0(0.19), 72.5\u00b0(0.3), 80.3\u00b0(0.14), 82.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149288", "output": "5.38 5.38 3.15\n90 90 119\nEr 0.000 0.000 0.000\nB 0.333 0.667 -0.000\nB 0.667 0.333 0.000\nRh 0.500 0.500 0.500\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGe.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.12), 29.3\u00b0(1.0), 30.0\u00b0(0.37), 31.4\u00b0(0.22), 36.9\u00b0(0.71), 37.4\u00b0(0.34), 38.1\u00b0(0.24), 43.0\u00b0(0.24), 49.6\u00b0(0.12), 52.8\u00b0(0.1), 53.3\u00b0(0.15), 54.5\u00b0(0.17), 58.3\u00b0(0.19), 59.9\u00b0(0.15), 62.6\u00b0(0.11), 66.5\u00b0(0.11), 67.2\u00b0(0.13), 67.7\u00b0(0.1), 74.8\u00b0(0.1), 76.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20597", "output": "4.21 4.81 6.19\n112 90 90\nSr 0.750 0.137 0.274\nSr 0.250 0.863 0.726\nGe 0.750 0.428 0.855\nGe 0.250 0.572 0.145"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2GeC.\nThe XRD pattern shows main peaks at: 35.2\u00b0(0.21), 42.0\u00b0(1.0), 63.1\u00b0(0.21), 78.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17515", "output": "2.95 2.95 11.95\n90 90 119\nCr 0.667 0.333 0.414\nCr 0.333 0.667 0.586\nCr 0.333 0.667 0.914\nCr 0.667 0.333 0.086\nGe 0.667 0.333 0.750\nGe 0.333 0.667 0.250\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2Co17.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.18), 22.0\u00b0(0.07), 25.8\u00b0(0.12), 30.8\u00b0(0.62), 32.0\u00b0(0.15), 33.7\u00b0(0.14), 37.4\u00b0(0.45), 38.8\u00b0(0.35), 43.4\u00b0(0.63), 43.8\u00b0(1.0), 44.8\u00b0(0.41), 63.4\u00b0(0.27), 64.2\u00b0(0.25), 71.9\u00b0(0.15), 79.7\u00b0(0.15), 81.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154754", "output": "6.28 6.28 6.29\n83 83 83\nTh 0.157 0.157 0.657\nTh 0.843 0.843 0.343\nCo 0.352 0.845 0.345\nCo 0.155 0.648 0.655\nCo 0.648 0.155 0.655\nCo 0.845 0.352 0.345\nCo 0.500 0.215 0.285\nCo 0.785 0.500 0.715\nCo 0.500 0.785 0.715\nCo 0.500 0.500 0.500\nCo 0.597 0.597 0.097\nCo 0.155 0.155 0.148\nCo 0.845 0.845 0.852\nCo 0.785 0.215 -0.000\nCo 0.215 0.785 -0.000\nCo 0.500 0.000 0.000\nCo 0.000 0.500 -0.000\nCo 0.403 0.403 0.903\nCo 0.215 0.500 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiBO3.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.24), 29.4\u00b0(0.18), 32.0\u00b0(0.25), 32.8\u00b0(1.0), 34.9\u00b0(0.68), 36.3\u00b0(0.17), 36.8\u00b0(0.35), 37.8\u00b0(0.06), 39.8\u00b0(0.25), 41.5\u00b0(0.26), 46.3\u00b0(0.12), 47.6\u00b0(0.07), 48.5\u00b0(0.14), 52.1\u00b0(0.08), 55.0\u00b0(0.08), 59.2\u00b0(0.07), 60.6\u00b0(0.06), 63.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25577", "output": "5.32 5.32 7.34\n79 79 69\nK 0.840 0.508 0.323\nK 0.164 0.836 0.500\nK 1.000 0.000 -0.000\nK 0.492 0.160 0.677\nLi 0.269 0.460 0.967\nLi 0.540 0.731 0.033\nB 0.490 0.213 0.217\nB 0.787 0.510 0.783\nO 0.370 0.496 0.213\nO 0.504 0.630 0.787\nO 0.677 0.060 0.335\nO 0.905 0.578 0.915\nO 0.422 0.095 0.085\nO 0.940 0.323 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3Cu4Sn4.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.09), 27.3\u00b0(0.06), 33.5\u00b0(1.0), 34.5\u00b0(0.77), 37.0\u00b0(0.14), 40.9\u00b0(0.33), 43.5\u00b0(0.19), 45.6\u00b0(0.22), 50.5\u00b0(0.09), 53.0\u00b0(0.07), 53.7\u00b0(0.12), 56.3\u00b0(0.08), 61.2\u00b0(0.14), 69.0\u00b0(0.07), 76.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169474", "output": "4.42 6.91 8.36\n114 105 90\nTm 0.000 0.000 0.000\nTm 0.869 0.369 0.738\nTm 0.131 0.631 0.262\nCu 0.329 0.019 0.657\nCu 0.329 0.638 0.657\nCu 0.671 0.981 0.343\nCu 0.671 0.362 0.343\nSn 0.215 0.215 0.431\nSn 0.785 0.785 0.569\nSn 0.500 0.296 0.000\nSn 0.500 0.704 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNaS2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.83), 26.2\u00b0(0.44), 27.4\u00b0(0.27), 31.6\u00b0(1.0), 34.5\u00b0(0.16), 41.2\u00b0(0.17), 45.0\u00b0(0.32), 45.5\u00b0(0.36), 47.6\u00b0(0.18), 53.7\u00b0(0.11), 55.7\u00b0(0.06), 56.4\u00b0(0.17), 66.0\u00b0(0.1), 74.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37071", "output": "3.99 3.99 6.99\n73 73 60\nTb 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nS 0.744 0.744 0.769\nS 0.256 0.256 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KUCuSe3.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 16.6\u00b0(0.13), 20.8\u00b0(0.14), 28.1\u00b0(0.22), 28.7\u00b0(0.35), 29.9\u00b0(0.25), 33.3\u00b0(0.56), 36.0\u00b0(0.16), 38.3\u00b0(0.09), 40.9\u00b0(0.14), 41.4\u00b0(0.13), 42.0\u00b0(0.36), 44.2\u00b0(0.18), 44.8\u00b0(0.09), 46.1\u00b0(0.09), 52.0\u00b0(0.08), 53.9\u00b0(0.09), 56.7\u00b0(0.08), 58.2\u00b0(0.09), 62.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85340", "output": "4.10 7.47 10.66\n90 90 105\nK 0.746 0.493 0.750\nK 0.254 0.507 0.250\nU 0.000 0.000 0.500\nU 0.000 0.000 0.000\nCu 0.534 0.068 0.250\nCu 0.466 0.932 0.750\nSe 0.932 0.864 0.250\nSe 0.370 0.740 0.940\nSe 0.630 0.260 0.060\nSe 0.370 0.740 0.560\nSe 0.630 0.260 0.440\nSe 0.068 0.136 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuBr3.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.86), 30.4\u00b0(0.09), 31.6\u00b0(1.0), 34.4\u00b0(0.13), 41.5\u00b0(0.51), 42.8\u00b0(0.08), 44.7\u00b0(0.15), 48.9\u00b0(0.39), 53.4\u00b0(0.14), 54.8\u00b0(0.2), 59.4\u00b0(0.15), 63.2\u00b0(0.06), 66.1\u00b0(0.12), 80.4\u00b0(0.11), 83.8\u00b0(0.16), 86.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14103", "output": "6.45 6.45 5.89\n90 90 120\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000\nBr 0.684 0.000 0.750\nBr 0.684 0.684 0.250\nBr 0.316 -0.000 0.250\nBr 0.316 0.316 0.750\nBr 0.000 0.684 0.750\nBr -0.000 0.316 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoOF.\nThe XRD pattern shows main peaks at: 5.3\u00b0(1.0), 34.7\u00b0(0.08), 43.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145969", "output": "2.92 2.92 16.76\n90 90 90\nLi 0.000 0.500 0.321\nLi 0.500 0.000 0.441\nLi 0.000 0.500 0.559\nLi 0.500 0.000 0.679\nCo 0.000 0.500 0.812\nCo 0.500 0.000 0.929\nCo 0.000 0.500 0.071\nCo 0.500 0.000 0.188\nO 0.500 0.000 0.802\nO 0.000 0.500 0.938\nO 0.500 0.000 0.062\nO 0.000 0.500 0.198\nF 0.500 0.000 0.323\nF 0.000 0.500 0.441\nF 0.500 0.000 0.559\nF 0.000 0.500 0.677"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2CdAu.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.1), 25.8\u00b0(0.37), 36.9\u00b0(1.0), 45.6\u00b0(0.12), 53.1\u00b0(0.18), 60.0\u00b0(0.08), 66.4\u00b0(0.36), 78.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101015", "output": "4.88 4.88 4.88\n60 60 60\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa3O.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.28), 29.7\u00b0(1.0), 34.5\u00b0(0.74), 42.6\u00b0(0.11), 49.6\u00b0(0.46), 55.9\u00b0(0.05), 58.9\u00b0(0.43), 61.8\u00b0(0.16), 67.3\u00b0(0.05), 72.7\u00b0(0.07), 80.5\u00b0(0.17), 83.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180435", "output": "5.20 5.20 5.20\n90 90 90\nSr 0.000 0.000 0.000\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nCa 0.500 0.500 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CdGeO4.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.23), 23.6\u00b0(1.0), 26.6\u00b0(0.5), 31.3\u00b0(0.25), 32.7\u00b0(0.23), 34.6\u00b0(0.35), 35.9\u00b0(0.62), 37.2\u00b0(0.15), 42.7\u00b0(0.13), 44.2\u00b0(0.25), 46.3\u00b0(0.22), 47.4\u00b0(0.09), 48.4\u00b0(0.1), 54.8\u00b0(0.11), 56.1\u00b0(0.1), 57.6\u00b0(0.16), 60.5\u00b0(0.14), 62.9\u00b0(0.2), 68.9\u00b0(0.14), 77.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10155", "output": "5.18 5.47 6.70\n90 90 90\nLi 0.988 0.329 0.250\nLi 0.488 0.671 0.750\nLi 0.988 0.329 0.750\nLi 0.488 0.671 0.250\nCd 0.490 0.184 0.500\nCd 0.990 0.816 0.000\nGe 0.482 0.186 0.000\nGe 0.982 0.814 0.500\nO 0.561 0.866 0.000\nO 0.137 0.205 0.000\nO 0.061 0.134 0.500\nO 0.637 0.795 0.500\nO 0.113 0.662 0.287\nO 0.613 0.338 0.213\nO 0.613 0.338 0.787\nO 0.113 0.662 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPt2O4.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.72), 22.0\u00b0(0.28), 31.2\u00b0(0.2), 35.0\u00b0(1.0), 38.5\u00b0(0.45), 44.8\u00b0(0.12), 47.6\u00b0(0.15), 50.4\u00b0(0.09), 55.6\u00b0(0.21), 58.1\u00b0(0.26), 60.5\u00b0(0.21), 65.2\u00b0(0.13), 67.4\u00b0(0.13), 74.0\u00b0(0.07), 76.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86517", "output": "5.73 5.73 5.73\n90 90 90\nCa 0.000 0.000 0.500\nCa 0.500 0.500 0.000\nPt 0.000 0.757 0.000\nPt 0.000 0.243 0.000\nPt 0.500 0.000 0.243\nPt 0.500 0.000 0.757\nO 0.250 0.244 0.244\nO 0.750 0.244 0.244\nO 0.250 0.756 0.244\nO 0.750 0.756 0.244\nO 0.250 0.756 0.756\nO 0.750 0.244 0.756\nO 0.750 0.756 0.756\nO 0.250 0.244 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMo6Se8.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.55), 18.2\u00b0(0.28), 18.6\u00b0(0.26), 29.0\u00b0(0.36), 29.5\u00b0(0.29), 32.5\u00b0(0.47), 36.8\u00b0(0.19), 38.8\u00b0(0.33), 40.0\u00b0(0.58), 41.6\u00b0(0.46), 42.2\u00b0(0.16), 44.1\u00b0(1.0), 44.9\u00b0(0.23), 48.6\u00b0(0.14), 50.5\u00b0(0.19), 57.4\u00b0(0.33), 68.1\u00b0(0.21), 82.3\u00b0(0.17), 83.4\u00b0(0.07), 89.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154679", "output": "6.83 6.83 6.83\n88 88 88\nPr 0.000 0.000 0.000\nMo 0.561 0.423 0.238\nMo 0.238 0.561 0.423\nMo 0.423 0.238 0.561\nMo 0.439 0.577 0.762\nMo 0.762 0.439 0.577\nMo 0.577 0.762 0.439\nSe 0.242 0.242 0.242\nSe 0.758 0.758 0.758\nSe 0.119 0.377 0.755\nSe 0.755 0.119 0.377\nSe 0.377 0.755 0.119\nSe 0.881 0.623 0.245\nSe 0.245 0.881 0.623\nSe 0.623 0.245 0.881"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V6GaSi.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.08), 32.7\u00b0(0.06), 38.0\u00b0(0.37), 42.7\u00b0(1.0), 47.0\u00b0(0.75), 68.6\u00b0(0.07), 71.8\u00b0(0.2), 75.0\u00b0(0.36), 81.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110525", "output": "4.74 4.74 4.74\n90 90 90\nV 0.000 0.500 0.758\nV 0.500 0.242 0.000\nV 0.758 0.000 0.500\nV 0.000 0.500 0.242\nV 0.500 0.758 0.000\nV 0.242 0.000 0.500\nGa 0.500 0.500 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Al3Co.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.23), 21.0\u00b0(0.39), 21.7\u00b0(0.25), 28.4\u00b0(0.14), 33.1\u00b0(1.0), 37.3\u00b0(0.72), 38.4\u00b0(0.11), 39.5\u00b0(1.0), 39.9\u00b0(0.25), 50.7\u00b0(0.15), 58.0\u00b0(0.2), 59.1\u00b0(0.19), 61.9\u00b0(0.34), 63.4\u00b0(0.23), 68.5\u00b0(0.2), 69.4\u00b0(0.19), 78.2\u00b0(0.16), 81.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88979", "output": "5.42 5.42 8.45\n90 90 120\nLu 0.667 0.333 0.944\nLu 0.333 0.667 0.444\nLu 0.333 0.667 0.056\nLu 0.667 0.333 0.556\nAl 0.837 0.674 0.250\nAl 0.163 0.837 0.750\nAl 0.674 0.837 0.750\nAl 0.326 0.163 0.250\nAl 0.837 0.163 0.250\nAl 0.163 0.326 0.750\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbErPd2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.06), 37.0\u00b0(1.0), 53.3\u00b0(0.18), 66.6\u00b0(0.37), 78.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39716", "output": "4.86 4.86 4.86\n60 60 60\nYb 0.750 0.750 0.750\nEr 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAl2O5.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.6), 20.9\u00b0(0.07), 26.4\u00b0(1.0), 28.0\u00b0(0.25), 33.5\u00b0(0.64), 37.9\u00b0(0.12), 38.5\u00b0(0.08), 41.7\u00b0(0.23), 42.4\u00b0(0.12), 47.6\u00b0(0.36), 50.5\u00b0(0.38), 53.9\u00b0(0.23), 58.3\u00b0(0.18), 61.9\u00b0(0.18), 62.4\u00b0(0.22), 67.5\u00b0(0.08), 71.9\u00b0(0.17), 75.9\u00b0(0.09), 78.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9692", "output": "3.62 5.06 9.74\n90 90 110\nTi 0.184 0.368 0.750\nTi 0.816 0.632 0.250\nAl 0.140 0.281 0.443\nAl 0.860 0.719 0.557\nAl 0.140 0.281 0.057\nAl 0.860 0.719 0.943\nO 0.312 0.625 0.567\nO 0.688 0.375 0.433\nO 0.688 0.375 0.067\nO 0.312 0.625 0.933\nO 0.045 0.089 0.617\nO 0.955 0.911 0.383\nO 0.765 0.529 0.750\nO 0.235 0.471 0.250\nO 0.045 0.089 0.883\nO 0.955 0.911 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TlSb.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.12), 25.2\u00b0(0.99), 36.0\u00b0(1.0), 44.5\u00b0(0.24), 51.8\u00b0(0.17), 58.5\u00b0(0.22), 64.7\u00b0(0.26), 76.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81907", "output": "12.22 8.64 8.64\n33 19 19\nLi 0.750 0.000 0.000\nLi 0.250 -0.000 -0.000\nTl 0.500 -0.000 -0.000\nSb -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.13), 22.5\u00b0(1.0), 35.1\u00b0(0.65), 36.6\u00b0(0.28), 37.9\u00b0(0.06), 38.8\u00b0(0.58), 42.3\u00b0(0.23), 43.5\u00b0(0.07), 47.6\u00b0(0.06), 49.9\u00b0(0.1), 56.5\u00b0(0.41), 57.5\u00b0(0.19), 62.4\u00b0(0.24), 65.1\u00b0(0.11), 69.8\u00b0(0.07), 71.6\u00b0(0.07), 73.9\u00b0(0.12), 76.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112286", "output": "2.87 4.35 9.49\n90 90 90\nFe 0.750 0.492 0.350\nFe 0.750 0.008 0.850\nFe 0.250 0.992 0.150\nFe 0.250 0.508 0.650\nO 0.750 0.212 0.212\nO 0.250 0.712 0.288\nO 0.750 0.288 0.712\nO 0.250 0.788 0.788\nF 0.750 0.772 0.039\nF 0.250 0.272 0.461\nF 0.750 0.728 0.539\nF 0.250 0.228 0.961"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCoPt2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.27), 33.5\u00b0(0.26), 41.8\u00b0(1.0), 48.1\u00b0(0.35), 49.9\u00b0(0.16), 54.6\u00b0(0.14), 61.4\u00b0(0.09), 70.4\u00b0(0.1), 71.8\u00b0(0.21), 75.7\u00b0(0.06), 85.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102761", "output": "2.68 2.68 7.31\n90 90 90\nFe 0.000 0.000 0.500\nCo 0.000 0.000 0.000\nPt 0.500 0.500 0.748\nPt 0.500 0.500 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNiAs2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.07), 32.4\u00b0(0.32), 33.0\u00b0(0.08), 34.6\u00b0(0.05), 36.7\u00b0(0.26), 38.9\u00b0(0.06), 40.7\u00b0(0.17), 41.4\u00b0(1.0), 42.8\u00b0(0.1), 43.9\u00b0(0.06), 46.3\u00b0(0.08), 51.6\u00b0(0.2), 53.0\u00b0(0.15), 61.1\u00b0(0.06), 62.2\u00b0(0.09), 72.1\u00b0(0.08), 77.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31319", "output": "3.54 5.68 12.66\n90 90 90\nNb 0.750 0.992 0.171\nNb 0.250 0.008 0.829\nNb 0.750 0.492 0.329\nNb 0.250 0.508 0.671\nNi 0.750 0.978 0.411\nNi 0.250 0.022 0.589\nNi 0.750 0.478 0.089\nNi 0.250 0.522 0.911\nAs 0.750 0.852 0.691\nAs 0.250 0.148 0.309\nAs 0.750 0.352 0.809\nAs 0.250 0.648 0.191\nAs 0.750 0.801 0.963\nAs 0.250 0.199 0.037\nAs 0.750 0.301 0.537\nAs 0.250 0.699 0.463"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaGe7.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.13), 20.9\u00b0(0.21), 25.7\u00b0(1.0), 33.3\u00b0(0.19), 36.6\u00b0(0.11), 42.5\u00b0(0.81), 45.2\u00b0(0.07), 50.3\u00b0(0.51), 57.3\u00b0(0.07), 61.7\u00b0(0.13), 63.8\u00b0(0.07), 67.9\u00b0(0.19), 77.8\u00b0(0.26), 83.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127430", "output": "6.01 6.01 6.01\n90 90 90\nPa 0.500 0.500 0.500\nGe 0.766 0.766 0.766\nGe 0.500 0.000 0.000\nGe 0.766 0.234 0.234\nGe 0.000 0.500 0.000\nGe 0.234 0.766 0.234\nGe 0.000 0.000 0.500\nGe 0.234 0.234 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2InC.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.36), 25.1\u00b0(0.28), 33.2\u00b0(0.47), 34.0\u00b0(0.47), 37.1\u00b0(0.97), 38.0\u00b0(0.44), 39.3\u00b0(1.0), 44.7\u00b0(0.25), 47.8\u00b0(0.18), 54.8\u00b0(0.11), 58.9\u00b0(0.39), 65.0\u00b0(0.11), 66.7\u00b0(0.19), 71.0\u00b0(0.13), 71.7\u00b0(0.14), 72.2\u00b0(0.33), 73.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191933", "output": "3.14 3.14 7.33\n77 77 60\nTi 0.052 0.052 0.844\nTi 0.281 0.281 0.158\nIn 0.500 0.500 0.501\nC 0.667 0.667 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSe.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.32), 32.4\u00b0(0.32), 39.9\u00b0(1.0), 50.4\u00b0(0.08), 52.4\u00b0(0.31), 54.1\u00b0(0.1), 62.8\u00b0(0.09), 67.8\u00b0(0.2), 78.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56277", "output": "3.50 3.50 6.78\n90 90 120\nV 0.333 0.667 0.250\nV 0.667 0.333 0.750\nSe 0.000 0.000 0.000\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiS.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.21), 20.6\u00b0(0.28), 23.3\u00b0(1.0), 25.5\u00b0(0.13), 31.2\u00b0(0.45), 33.1\u00b0(0.4), 39.2\u00b0(0.48), 46.1\u00b0(0.24), 47.6\u00b0(0.15), 52.3\u00b0(0.09), 53.6\u00b0(0.22), 58.0\u00b0(0.24), 58.7\u00b0(0.12), 63.3\u00b0(0.18), 64.0\u00b0(0.09), 74.0\u00b0(0.06), 78.2\u00b0(0.07), 78.8\u00b0(0.11), 82.9\u00b0(0.1), 87.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137859", "output": "3.82 3.82 8.63\n90 90 90\nBa 0.000 0.000 0.318\nBi 0.000 0.000 0.714\nS 0.000 0.000 -0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBiO2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(1.0), 18.9\u00b0(0.43), 27.8\u00b0(0.42), 29.1\u00b0(0.8), 30.4\u00b0(0.44), 32.6\u00b0(0.89), 35.9\u00b0(0.38), 37.0\u00b0(0.11), 37.9\u00b0(0.18), 38.5\u00b0(0.11), 45.2\u00b0(0.11), 46.8\u00b0(0.25), 47.6\u00b0(0.28), 50.1\u00b0(0.13), 50.9\u00b0(0.26), 54.6\u00b0(0.16), 55.3\u00b0(0.14), 56.8\u00b0(0.13), 57.6\u00b0(0.19), 60.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4143", "output": "5.50 5.50 6.62\n117 117 89\nK 0.379 0.621 0.750\nK 0.621 0.379 0.250\nBi 0.142 0.858 0.250\nBi 0.858 0.142 0.750\nO 0.099 0.454 0.221\nO 0.546 0.901 0.279\nO 0.454 0.099 0.721\nO 0.901 0.546 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCoPd2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.25), 27.2\u00b0(0.08), 32.8\u00b0(0.06), 35.6\u00b0(0.69), 41.3\u00b0(0.25), 43.1\u00b0(1.0), 47.1\u00b0(0.52), 56.1\u00b0(0.05), 64.4\u00b0(0.26), 66.5\u00b0(0.05), 68.8\u00b0(0.16), 76.2\u00b0(0.08), 80.0\u00b0(0.13), 81.4\u00b0(0.15), 83.5\u00b0(0.12), 84.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70828", "output": "2.73 2.73 6.56\n90 90 90\nBe 0.000 0.000 0.513\nCo 0.500 0.500 0.711\nPd 0.000 0.000 0.976\nPd 0.500 0.500 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcMo2Ir.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.07), 32.3\u00b0(0.07), 39.8\u00b0(1.0), 46.1\u00b0(0.33), 46.6\u00b0(0.16), 67.2\u00b0(0.11), 67.6\u00b0(0.2), 81.0\u00b0(0.25), 81.8\u00b0(0.12), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188347", "output": "3.90 3.94 3.94\n90 90 90\nMo 0.000 0.000 0.000\nMo 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nTc 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Mn2Cl7.\nThe XRD pattern shows main peaks at: 5.7\u00b0(0.16), 11.5\u00b0(0.26), 17.2\u00b0(0.33), 18.7\u00b0(0.23), 23.5\u00b0(0.23), 26.2\u00b0(0.74), 27.5\u00b0(0.22), 28.9\u00b0(0.55), 31.6\u00b0(0.98), 32.1\u00b0(0.44), 37.5\u00b0(1.0), 48.0\u00b0(0.21), 54.0\u00b0(0.34), 62.4\u00b0(0.13), 79.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86676", "output": "4.80 4.80 15.80\n98 98 90\nRb 0.188 0.188 0.375\nRb 0.812 0.812 0.625\nRb 0.500 0.500 -0.000\nMn 0.373 0.373 0.746\nMn 0.627 0.627 0.254\nCl 0.705 0.705 0.411\nCl 0.111 0.611 0.223\nCl 0.389 0.889 0.777\nCl 0.889 0.389 0.777\nCl 0.295 0.295 0.589\nCl 0.000 0.000 0.000\nCl 0.611 0.111 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSb2Au.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.27), 26.4\u00b0(0.06), 33.3\u00b0(1.0), 34.9\u00b0(0.14), 38.8\u00b0(0.08), 40.4\u00b0(0.37), 45.5\u00b0(0.06), 48.7\u00b0(0.06), 54.4\u00b0(0.16), 58.5\u00b0(0.14), 69.0\u00b0(0.24), 69.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92170", "output": "4.46 4.46 10.29\n90 90 90\nNd 0.750 0.750 0.752\nNd 0.250 0.250 0.248\nSb 0.250 0.750 0.000\nSb 0.750 0.250 0.000\nSb 0.750 0.750 0.320\nSb 0.250 0.250 0.680\nAu 0.250 0.750 0.500\nAu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScAlRh.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.76), 28.4\u00b0(0.06), 40.6\u00b0(1.0), 48.0\u00b0(0.38), 58.8\u00b0(0.16), 64.7\u00b0(0.14), 73.9\u00b0(0.32), 79.2\u00b0(0.11), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192797", "output": "4.44 4.44 4.44\n60 60 60\nSc 0.250 0.250 0.250\nRh -0.000 -0.000 -0.000\nAl 0.750 0.750 0.750\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2ZnCd.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.2), 33.6\u00b0(1.0), 41.5\u00b0(0.06), 48.3\u00b0(0.18), 54.4\u00b0(0.09), 60.1\u00b0(0.38), 70.7\u00b0(0.11), 80.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156861", "output": "5.33 5.33 5.33\n60 60 60\nTh 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAg2O4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.12), 23.9\u00b0(0.15), 26.7\u00b0(0.4), 30.6\u00b0(0.31), 32.3\u00b0(1.0), 36.2\u00b0(0.09), 38.7\u00b0(0.42), 50.8\u00b0(0.28), 55.0\u00b0(0.18), 56.6\u00b0(0.07), 62.2\u00b0(0.06), 63.7\u00b0(0.25), 81.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10025", "output": "6.01 6.01 6.68\n56 56 67\nMg 0.125 0.625 0.625\nMg 0.625 0.125 0.625\nAg 0.014 0.014 -0.014\nAg 0.236 0.236 0.264\nAg 0.625 0.625 0.125\nAg 0.625 0.625 0.625\nO 0.350 0.350 0.454\nO 0.452 0.849 0.350\nO 0.350 0.350 0.846\nO 0.849 0.452 0.350\nO 0.401 0.798 0.900\nO 0.798 0.401 0.900\nO 0.900 0.900 0.404\nO 0.900 0.900 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNi2Sb.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.08), 40.3\u00b0(1.0), 58.4\u00b0(0.16), 73.3\u00b0(0.32), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17548", "output": "4.47 4.47 4.47\n60 60 60\nZr 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3S4.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 33.5\u00b0(0.9), 39.9\u00b0(0.52), 48.1\u00b0(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57676", "output": "7.33 7.33 7.33\n109 109 109\nSm 0.750 0.875 0.125\nSm 0.625 0.375 0.250\nSm 0.875 0.125 0.750\nSm 0.125 0.750 0.875\nSm 0.375 0.250 0.625\nSm 0.250 0.625 0.375\nS 0.647 0.647 0.647\nS 0.353 0.500 -0.000\nS 0.500 -0.000 0.353\nS -0.000 0.353 0.500\nS 0.500 -0.000 0.853\nS -0.000 0.853 0.500\nS 0.147 0.147 0.147\nS 0.853 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeInAu.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.17), 24.7\u00b0(0.12), 31.3\u00b0(0.62), 34.1\u00b0(1.0), 35.7\u00b0(0.3), 40.7\u00b0(0.39), 41.6\u00b0(0.4), 42.1\u00b0(0.26), 47.3\u00b0(0.09), 54.1\u00b0(0.1), 56.4\u00b0(0.15), 60.0\u00b0(0.25), 64.1\u00b0(0.1), 64.8\u00b0(0.28), 71.9\u00b0(0.11), 74.7\u00b0(0.06), 79.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17480", "output": "7.68 7.68 4.29\n90 90 120\nCe 0.000 0.588 0.000\nCe 0.588 0.000 0.000\nCe 0.412 0.412 0.000\nIn 0.748 0.748 0.500\nIn 0.000 0.252 0.500\nIn 0.252 0.000 0.500\nAu 0.333 0.667 0.500\nAu 0.000 0.000 0.000\nAu 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBr2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.7), 22.3\u00b0(0.14), 24.6\u00b0(0.75), 27.7\u00b0(0.23), 28.6\u00b0(0.91), 33.4\u00b0(0.1), 38.1\u00b0(1.0), 43.5\u00b0(0.16), 46.2\u00b0(0.25), 50.6\u00b0(0.25), 51.7\u00b0(0.07), 52.3\u00b0(0.1), 58.1\u00b0(0.1), 59.1\u00b0(0.25), 65.2\u00b0(0.22), 68.9\u00b0(0.12), 75.2\u00b0(0.11), 76.3\u00b0(0.11), 81.5\u00b0(0.07), 86.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138213", "output": "4.16 3.62 7.37\n90 106 90\nBi 0.467 0.000 0.133\nBr -0.175 0.000 -0.152\nBr 0.109 0.000 0.419"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbI3.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.21), 19.5\u00b0(0.22), 21.8\u00b0(0.11), 25.3\u00b0(0.19), 25.7\u00b0(0.17), 26.9\u00b0(0.44), 27.6\u00b0(1.0), 28.9\u00b0(0.9), 30.1\u00b0(0.41), 30.5\u00b0(0.13), 32.3\u00b0(0.13), 39.9\u00b0(0.11), 41.9\u00b0(0.25), 42.8\u00b0(0.18), 44.6\u00b0(0.1), 45.5\u00b0(0.16), 46.8\u00b0(0.29), 50.4\u00b0(0.14), 51.4\u00b0(0.17), 53.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86824", "output": "7.34 8.62 10.98\n90 90 109\nSb 0.041 0.667 0.674\nSb 0.041 0.167 0.826\nSb 0.959 0.833 0.174\nSb 0.959 0.333 0.326\nI 0.226 0.699 0.442\nI 0.340 0.459 0.742\nI 0.340 0.959 0.758\nI 0.778 0.325 0.907\nI 0.222 0.675 0.093\nI 0.778 0.825 0.593\nI 0.774 0.301 0.558\nI 0.226 0.199 0.058\nI 0.774 0.801 0.942\nI 0.222 0.175 0.407\nI 0.660 0.041 0.242\nI 0.660 0.541 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6VW.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.83), 17.4\u00b0(0.67), 18.1\u00b0(0.59), 24.5\u00b0(0.46), 25.2\u00b0(0.55), 29.1\u00b0(0.2), 33.0\u00b0(0.19), 34.5\u00b0(0.25), 35.2\u00b0(0.51), 36.1\u00b0(0.22), 36.6\u00b0(0.44), 37.9\u00b0(0.73), 39.9\u00b0(1.0), 40.8\u00b0(0.16), 49.7\u00b0(0.2), 51.7\u00b0(0.33), 60.3\u00b0(0.18), 68.1\u00b0(0.21), 72.7\u00b0(0.22), 77.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91958", "output": "6.15 5.77 4.91\n90 90 117\nMg 0.653 0.326 0.250\nMg 0.653 0.826 0.250\nMg 0.330 0.159 0.750\nMg 0.330 0.671 0.750\nMg 0.863 0.182 0.750\nMg 0.864 0.682 0.750\nV 0.157 0.328 0.250\nW 0.150 0.825 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGaO3.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 40.4\u00b0(0.2), 47.0\u00b0(0.45), 58.4\u00b0(0.38), 68.6\u00b0(0.26), 78.1\u00b0(0.16), 82.7\u00b0(0.05), 87.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178870", "output": "3.87 3.87 3.87\n90 90 90\nTi 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2BeOs.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.99), 22.9\u00b0(0.1), 27.5\u00b0(0.47), 29.9\u00b0(0.97), 34.7\u00b0(0.38), 36.1\u00b0(1.0), 39.3\u00b0(0.79), 41.0\u00b0(0.17), 44.8\u00b0(0.54), 53.4\u00b0(0.44), 56.8\u00b0(0.26), 62.8\u00b0(0.11), 64.2\u00b0(0.09), 65.5\u00b0(0.21), 66.9\u00b0(0.1), 68.3\u00b0(0.21), 69.2\u00b0(0.27), 73.7\u00b0(0.09), 75.1\u00b0(0.25), 84.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71477", "output": "3.24 3.24 7.75\n90 90 90\nY 0.000 0.000 0.930\nY 0.500 0.500 0.325\nBe 0.000 0.000 0.573\nOs 0.500 0.500 0.673"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti.\nThe XRD pattern shows main peaks at: 39.4\u00b0(1.0), 57.0\u00b0(0.14), 71.5\u00b0(0.28), 84.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14816", "output": "2.80 2.80 2.80\n109 109 109\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrC2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 27.3\u00b0(0.33), 32.6\u00b0(0.52), 43.1\u00b0(0.42), 46.8\u00b0(0.19), 48.0\u00b0(0.29), 54.7\u00b0(0.29), 55.1\u00b0(0.2), 66.7\u00b0(0.08), 68.4\u00b0(0.06), 69.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20539", "output": "3.88 3.88 4.26\n117 117 90\nPr 0.000 0.000 0.000\nC 0.401 0.401 0.802\nC 0.599 0.599 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCr2Si2.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.07), 24.6\u00b0(0.51), 32.9\u00b0(0.12), 33.4\u00b0(0.2), 34.2\u00b0(0.61), 37.0\u00b0(1.0), 47.2\u00b0(0.36), 48.6\u00b0(0.29), 59.1\u00b0(0.15), 59.6\u00b0(0.26), 62.1\u00b0(0.16), 69.0\u00b0(0.11), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7928", "output": "3.85 3.85 6.01\n108 108 90\nDy 0.000 0.000 0.000\nCr 0.250 0.750 0.500\nCr 0.750 0.250 0.500\nSi 0.384 0.384 0.769\nSi 0.616 0.616 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSn2O5.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.41), 19.0\u00b0(0.07), 24.0\u00b0(1.0), 29.6\u00b0(0.12), 30.9\u00b0(0.93), 34.2\u00b0(0.69), 35.4\u00b0(0.57), 38.5\u00b0(0.16), 43.3\u00b0(0.25), 45.7\u00b0(0.29), 47.0\u00b0(0.12), 52.4\u00b0(0.13), 56.3\u00b0(0.63), 58.3\u00b0(0.09), 59.2\u00b0(0.07), 61.3\u00b0(0.07), 64.8\u00b0(0.08), 67.6\u00b0(0.13), 69.5\u00b0(0.08), 77.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10326", "output": "3.97 5.60 10.41\n90 90 110\nZn 0.819 0.637 0.750\nZn 0.181 0.363 0.250\nSn 0.136 0.272 0.567\nSn 0.864 0.728 0.433\nSn 0.864 0.728 0.067\nSn 0.136 0.272 0.933\nO 0.774 0.549 0.250\nO 0.226 0.451 0.750\nO 0.307 0.613 0.060\nO 0.693 0.387 0.940\nO 0.693 0.387 0.560\nO 0.307 0.613 0.440\nO 0.949 0.897 0.613\nO 0.051 0.103 0.387\nO 0.949 0.897 0.887\nO 0.051 0.103 0.113"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2ReOs.\nThe XRD pattern shows main peaks at: 39.9\u00b0(1.0), 57.7\u00b0(0.17), 72.4\u00b0(0.35), 86.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168551", "output": "4.52 4.52 4.52\n60 59 59\nTa -0.000 -0.000 -0.000\nTa 0.500 0.500 0.500\nRe 0.750 0.750 0.750\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuHgSBr.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.23), 12.8\u00b0(0.18), 19.9\u00b0(0.29), 23.7\u00b0(0.18), 25.3\u00b0(0.66), 28.2\u00b0(0.34), 29.6\u00b0(0.46), 33.9\u00b0(1.0), 35.5\u00b0(0.27), 38.0\u00b0(0.22), 39.1\u00b0(0.16), 42.0\u00b0(0.12), 44.2\u00b0(0.33), 51.4\u00b0(0.26), 53.1\u00b0(0.15), 54.1\u00b0(0.13), 57.9\u00b0(0.22), 59.7\u00b0(0.12), 60.5\u00b0(0.13), 74.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34458", "output": "4.10 9.47 10.11\n90 90 90\nCu 0.000 0.202 0.075\nCu 0.000 0.202 0.425\nCu 0.000 0.798 0.575\nCu 0.000 0.798 0.925\nHg 0.500 0.775 0.250\nHg 0.500 0.225 0.750\nHg 0.500 0.500 0.500\nHg 0.500 0.500 0.000\nS 0.500 0.243 0.990\nS 0.500 0.243 0.510\nS 0.500 0.757 0.010\nS 0.500 0.757 0.490\nBr 0.000 0.550 0.750\nBr 0.000 0.450 0.250\nBr 0.000 0.977 0.750\nBr 0.000 0.023 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCuBr.\nThe XRD pattern shows main peaks at: 25.4\u00b0(1.0), 42.1\u00b0(0.86), 49.9\u00b0(0.49), 61.1\u00b0(0.15), 67.3\u00b0(0.2), 77.0\u00b0(0.28), 82.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51246", "output": "4.29 4.29 4.29\n60 60 60\nBe 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nBr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3B.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.26), 28.4\u00b0(0.23), 34.9\u00b0(1.0), 40.5\u00b0(0.48), 45.6\u00b0(0.14), 50.2\u00b0(0.11), 58.7\u00b0(0.32), 62.6\u00b0(0.07), 70.1\u00b0(0.39), 73.7\u00b0(0.11), 80.8\u00b0(0.05), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128314", "output": "4.45 4.45 4.45\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.1\u00b0(0.13), 12.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29174", "output": "3.29 3.29 34.45\n89 90 120\nMo 0.333 0.666 0.095\nW 0.333 0.667 0.467\nW 0.667 0.333 0.281\nW 0.667 0.334 0.660\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.326\nS 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4NiI5.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.1), 10.8\u00b0(0.09), 25.3\u00b0(0.07), 27.4\u00b0(0.16), 29.1\u00b0(1.0), 30.2\u00b0(0.09), 30.7\u00b0(0.07), 31.8\u00b0(0.08), 32.8\u00b0(0.12), 35.1\u00b0(0.07), 39.7\u00b0(0.16), 43.4\u00b0(0.16), 55.5\u00b0(0.05), 57.2\u00b0(0.09), 60.3\u00b0(0.09), 71.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169303", "output": "4.17 9.08 19.03\n90 90 89\nPr 0.250 0.129 0.101\nPr 0.750 0.920 0.250\nPr 0.250 0.129 0.399\nPr 0.250 0.666 0.750\nPr 0.750 0.871 0.601\nPr 0.250 0.080 0.750\nPr 0.750 0.871 0.899\nPr 0.750 0.334 0.250\nNi 0.750 0.875 0.750\nNi 0.250 0.125 0.250\nI 0.750 0.397 0.420\nI 0.250 0.147 0.923\nI 0.250 0.628 0.250\nI 0.250 0.603 0.580\nI 0.750 0.397 0.080\nI 0.750 0.853 0.077\nI 0.250 0.603 0.920\nI 0.250 0.147 0.577\nI 0.750 0.853 0.423\nI 0.750 0.372 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTeO4.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.33), 20.2\u00b0(1.0), 21.6\u00b0(0.28), 28.4\u00b0(0.14), 31.8\u00b0(0.1), 33.8\u00b0(0.43), 34.6\u00b0(0.19), 35.1\u00b0(0.18), 36.0\u00b0(0.11), 43.2\u00b0(0.4), 44.1\u00b0(0.2), 45.3\u00b0(0.1), 46.8\u00b0(0.07), 48.4\u00b0(0.18), 58.7\u00b0(0.08), 60.0\u00b0(0.15), 62.8\u00b0(0.08), 63.8\u00b0(0.08), 64.2\u00b0(0.08), 66.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139453", "output": "4.72 3.15 5.31\n90 111 90\nAl 0.500 0.500 0.000\nTe 0.500 0.000 0.500\nO 0.712 0.000 0.222\nO 0.727 0.500 0.760\nO 0.288 0.000 0.778\nO 0.273 0.500 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgO2.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.43), 30.2\u00b0(0.88), 32.7\u00b0(1.0), 36.6\u00b0(0.19), 47.2\u00b0(0.23), 52.0\u00b0(0.39), 60.5\u00b0(0.32), 61.3\u00b0(0.1), 62.8\u00b0(0.16), 84.5\u00b0(0.08), 85.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4122", "output": "3.52 3.52 12.43\n90 90 120\nY 0.000 0.000 0.000\nY 0.000 0.000 0.500\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nO 0.333 0.667 0.084\nO 0.667 0.333 0.584\nO 0.667 0.333 0.916\nO 0.333 0.667 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe.\nThe XRD pattern shows main peaks at: 45.4\u00b0(1.0), 66.1\u00b0(0.13), 83.9\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-882", "output": "2.45 2.45 2.45\n109 109 109\nFe 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeAsS.\nThe XRD pattern shows main peaks at: 15.1\u00b0(1.0), 16.1\u00b0(0.79), 26.4\u00b0(0.28), 30.5\u00b0(0.22), 32.5\u00b0(0.75), 33.7\u00b0(0.66), 36.4\u00b0(0.51), 37.1\u00b0(0.53), 37.5\u00b0(0.33), 38.7\u00b0(0.21), 40.5\u00b0(0.2), 44.4\u00b0(0.47), 46.8\u00b0(0.45), 48.1\u00b0(0.4), 48.8\u00b0(0.38), 49.1\u00b0(0.21), 51.2\u00b0(0.24), 53.3\u00b0(0.32), 54.3\u00b0(0.27), 56.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151156", "output": "5.83 6.04 6.49\n72 71 90\nFe 0.982 0.006 0.306\nFe 0.018 -0.006 0.694\nFe 0.176 0.426 0.084\nFe 0.824 0.574 0.916\nAs 0.258 0.112 0.897\nAs 0.742 0.888 0.103\nAs 0.265 0.733 0.208\nAs 0.735 0.267 0.792\nS 0.275 0.181 0.364\nS 0.725 0.819 0.636\nS 0.200 0.657 0.745\nS 0.800 0.343 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2TeO2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.14), 31.4\u00b0(1.0), 32.1\u00b0(0.49), 43.8\u00b0(0.11), 46.0\u00b0(0.24), 55.6\u00b0(0.2), 56.8\u00b0(0.43), 65.6\u00b0(0.09), 67.1\u00b0(0.08), 76.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16794", "output": "3.95 3.95 6.76\n106 106 90\nU 0.650 0.650 0.300\nU 0.350 0.350 0.700\nTe 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3BiAs.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.82), 20.4\u00b0(0.61), 25.1\u00b0(0.13), 29.0\u00b0(1.0), 32.5\u00b0(0.44), 35.8\u00b0(0.28), 41.5\u00b0(0.78), 44.2\u00b0(0.25), 46.7\u00b0(0.15), 51.5\u00b0(0.26), 53.7\u00b0(0.12), 55.9\u00b0(0.17), 60.2\u00b0(0.13), 62.2\u00b0(0.15), 64.2\u00b0(0.08), 68.2\u00b0(0.36), 70.1\u00b0(0.11), 75.8\u00b0(0.24), 79.4\u00b0(0.09), 84.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36496", "output": "6.15 6.15 6.15\n90 90 90\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nSr 0.500 0.500 0.000\nBi 0.500 0.500 0.500\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb.\nThe XRD pattern shows main peaks at: 31.6\u00b0(0.28), 32.3\u00b0(1.0), 40.2\u00b0(0.29), 52.0\u00b0(0.27), 56.8\u00b0(0.2), 58.1\u00b0(0.1), 67.7\u00b0(0.12), 68.1\u00b0(0.24), 80.2\u00b0(0.08), 85.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25123", "output": "3.17 3.17 3.61\n116 116 90\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2CS.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.07), 28.5\u00b0(0.28), 29.9\u00b0(0.95), 34.2\u00b0(1.0), 37.2\u00b0(0.12), 43.3\u00b0(0.07), 44.3\u00b0(0.08), 48.2\u00b0(0.26), 50.1\u00b0(0.35), 57.0\u00b0(0.09), 58.6\u00b0(0.27), 59.4\u00b0(0.16), 62.0\u00b0(0.17), 72.1\u00b0(0.09), 83.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105973", "output": "6.62 6.62 6.62\n31 31 31\nU 0.262 0.262 0.262\nU 0.738 0.738 0.738\nC 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcRu3.\nThe XRD pattern shows main peaks at: 38.0\u00b0(0.25), 41.9\u00b0(0.25), 43.6\u00b0(1.0), 57.8\u00b0(0.14), 68.7\u00b0(0.16), 77.7\u00b0(0.18), 83.8\u00b0(0.19), 85.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40445", "output": "5.47 5.47 4.31\n90 90 120\nTc 0.667 0.333 0.250\nTc 0.333 0.667 0.750\nRu 0.833 0.665 0.750\nRu 0.833 0.167 0.750\nRu 0.335 0.167 0.750\nRu 0.167 0.335 0.250\nRu 0.167 0.833 0.250\nRu 0.665 0.833 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPRuO.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.38), 22.6\u00b0(0.43), 25.0\u00b0(0.22), 32.0\u00b0(0.92), 33.8\u00b0(1.0), 34.2\u00b0(0.25), 39.3\u00b0(0.79), 41.2\u00b0(0.07), 45.5\u00b0(0.75), 51.4\u00b0(0.17), 52.6\u00b0(0.06), 56.7\u00b0(0.37), 57.1\u00b0(0.67), 58.1\u00b0(0.23), 66.3\u00b0(0.23), 71.0\u00b0(0.05), 75.5\u00b0(0.08), 76.6\u00b0(0.19), 77.2\u00b0(0.1), 79.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188915", "output": "3.99 3.99 7.87\n90 90 90\nY 0.500 -0.000 0.635\nY -0.000 0.500 0.365\nP -0.000 0.500 0.846\nP 0.500 0.000 0.154\nRu 0.500 0.500 -0.000\nRu -0.000 -0.000 -0.000\nO -0.000 -0.000 0.500\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSc2Ga.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.43), 38.0\u00b0(1.0), 44.8\u00b0(0.21), 54.8\u00b0(0.17), 68.6\u00b0(0.33), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100606", "output": "4.74 4.74 4.74\n60 60 60\nLi 0.000 0.000 0.000\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNiGe.\nThe XRD pattern shows main peaks at: 37.2\u00b0(0.91), 37.7\u00b0(0.19), 39.2\u00b0(1.0), 40.0\u00b0(0.21), 44.6\u00b0(0.55), 46.9\u00b0(0.15), 48.2\u00b0(0.37), 50.0\u00b0(0.13), 50.4\u00b0(0.09), 53.5\u00b0(0.09), 58.0\u00b0(0.08), 62.8\u00b0(0.08), 64.4\u00b0(0.11), 67.9\u00b0(0.16), 72.0\u00b0(0.08), 73.3\u00b0(0.19), 78.7\u00b0(0.07), 82.6\u00b0(0.08), 83.8\u00b0(0.11), 85.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144100", "output": "3.77 6.34 7.24\n90 90 90\nNb 0.250 0.019 0.825\nNb 0.250 0.519 0.675\nNb 0.750 0.981 0.175\nNb 0.750 0.481 0.325\nNi 0.250 0.158 0.430\nNi 0.250 0.658 0.070\nNi 0.750 0.842 0.570\nNi 0.750 0.342 0.930\nGe 0.250 0.781 0.383\nGe 0.250 0.281 0.117\nGe 0.750 0.219 0.617\nGe 0.750 0.719 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Ho.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 30.7\u00b0(0.37), 31.3\u00b0(0.16), 44.0\u00b0(0.13), 44.4\u00b0(0.26), 52.2\u00b0(0.31), 52.9\u00b0(0.16), 54.9\u00b0(0.14), 70.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104837", "output": "7.05 7.05 7.05\n131 131 71\nBa 0.750 0.250 0.500\nBa 0.250 0.750 0.500\nBa 0.500 0.500 -0.000\nHo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbK2F6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 15.6\u00b0(0.37), 19.7\u00b0(0.32), 24.3\u00b0(0.12), 26.2\u00b0(0.35), 26.9\u00b0(0.39), 28.4\u00b0(0.3), 29.1\u00b0(0.57), 29.8\u00b0(0.15), 30.6\u00b0(0.14), 38.9\u00b0(0.18), 40.1\u00b0(0.34), 40.6\u00b0(0.14), 43.5\u00b0(0.33), 46.7\u00b0(0.18), 47.2\u00b0(0.16), 48.6\u00b0(0.1), 49.9\u00b0(0.12), 54.0\u00b0(0.07), 56.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20993", "output": "6.63 6.63 7.32\n90 90 118\nTb 0.041 0.959 0.250\nTb 0.959 0.041 0.750\nK 0.370 0.691 0.003\nK 0.309 0.630 0.497\nK 0.691 0.370 0.503\nK 0.630 0.309 0.997\nF 0.010 0.405 0.783\nF 0.595 0.990 0.717\nF 0.670 0.706 0.297\nF 0.158 0.945 0.956\nF 0.706 0.670 0.797\nF 0.405 0.010 0.283\nF 0.990 0.595 0.217\nF 0.945 0.158 0.456\nF 0.842 0.055 0.044\nF 0.055 0.842 0.544\nF 0.330 0.294 0.703\nF 0.294 0.330 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrH2O2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.73), 31.8\u00b0(0.38), 36.9\u00b0(1.0), 49.4\u00b0(0.48), 56.7\u00b0(0.2), 60.1\u00b0(0.19), 66.3\u00b0(0.14), 69.6\u00b0(0.19), 78.5\u00b0(0.11), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135028", "output": "3.25 3.25 4.89\n90 90 120\nZr 0.000 0.000 -0.037\nH 0.667 0.333 0.111\nH 0.333 0.667 0.426\nO 0.667 0.333 0.698\nO 0.333 0.667 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UPd2Pb.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.14), 36.7\u00b0(1.0), 52.8\u00b0(0.18), 66.0\u00b0(0.36), 78.0\u00b0(0.12), 89.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102621", "output": "4.90 4.90 4.90\n60 60 60\nU 0.500 0.500 0.500\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaBN.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 28.8\u00b0(0.74), 40.2\u00b0(0.73), 48.6\u00b0(0.46), 56.7\u00b0(0.14), 57.5\u00b0(0.51), 59.7\u00b0(0.08), 64.8\u00b0(0.17), 66.9\u00b0(0.17), 80.4\u00b0(0.19), 85.0\u00b0(0.17), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135732", "output": "3.75 3.75 3.10\n90 90 120\nGa 0.333 0.667 0.000\nB 0.000 0.000 0.000\nN 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAsPd.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.09), 23.9\u00b0(0.2), 26.7\u00b0(0.13), 36.1\u00b0(1.0), 39.4\u00b0(0.81), 41.3\u00b0(0.42), 47.1\u00b0(0.44), 48.2\u00b0(0.47), 48.8\u00b0(0.28), 65.8\u00b0(0.22), 70.2\u00b0(0.25), 76.1\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90229", "output": "3.73 6.68 6.68\n120 90 90\nMn 0.500 0.596 -0.000\nMn 0.500 0.404 0.404\nMn 0.500 1.000 0.596\nAs 0.000 0.333 0.667\nAs 0.000 0.667 0.333\nAs 0.500 0.000 0.000\nPd 0.000 0.264 -0.000\nPd 0.000 0.736 0.736\nPd 0.000 1.000 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3Ag4Sn4.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 32.1\u00b0(0.95), 34.4\u00b0(0.31), 35.3\u00b0(0.2), 38.3\u00b0(0.51), 40.4\u00b0(0.29), 42.4\u00b0(0.28), 42.9\u00b0(0.18), 46.8\u00b0(0.08), 49.1\u00b0(0.08), 50.1\u00b0(0.13), 52.4\u00b0(0.15), 56.4\u00b0(0.09), 56.9\u00b0(0.2), 63.9\u00b0(0.07), 70.8\u00b0(0.19), 82.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166097", "output": "4.70 7.42 8.98\n114 105 90\nPr -0.000 0.500 0.000\nPr 0.870 0.870 0.740\nPr 0.130 0.130 0.260\nAg 0.670 0.475 0.339\nAg 0.670 0.864 0.339\nAg 0.330 0.136 0.661\nAg 0.330 0.525 0.661\nSn 0.785 0.285 0.569\nSn 0.215 0.715 0.431\nSn 0.500 0.805 -0.000\nSn 0.500 0.195 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2GaNiO6.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.18), 32.3\u00b0(0.99), 32.9\u00b0(1.0), 39.9\u00b0(0.17), 40.9\u00b0(0.06), 46.7\u00b0(0.54), 57.6\u00b0(0.22), 57.9\u00b0(0.37), 59.1\u00b0(0.13), 67.6\u00b0(0.15), 69.0\u00b0(0.05), 77.2\u00b0(0.16), 78.2\u00b0(0.11), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146239", "output": "5.55 9.38 5.55\n72 60 72\nLa 0.375 0.873 0.376\nLa 0.875 0.373 0.876\nLa 0.125 0.627 0.124\nLa 0.625 0.127 0.624\nGa 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nNi 0.500 0.500 0.500\nNi -0.000 0.000 0.000\nO 0.685 0.625 0.562\nO 0.185 0.125 0.063\nO 0.563 0.625 0.127\nO 0.063 0.125 0.627\nO 0.815 0.875 0.937\nO 0.372 0.875 0.815\nO 0.937 0.875 0.373\nO 0.437 0.375 0.873\nO 0.628 0.125 0.185\nO 0.872 0.375 0.315\nO 0.315 0.375 0.437\nO 0.128 0.625 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmYRh.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.3), 26.1\u00b0(0.18), 37.2\u00b0(1.0), 43.9\u00b0(0.15), 46.0\u00b0(0.05), 53.6\u00b0(0.17), 58.9\u00b0(0.06), 60.6\u00b0(0.06), 67.0\u00b0(0.31), 79.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160487", "output": "4.84 4.84 4.84\n60 60 60\nSm 0.250 0.250 0.250\nY 0.750 0.750 0.750\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5Tl3.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.09), 31.3\u00b0(0.11), 31.7\u00b0(1.0), 34.4\u00b0(0.52), 34.9\u00b0(0.11), 41.3\u00b0(0.11), 44.3\u00b0(0.09), 49.4\u00b0(0.09), 50.1\u00b0(0.11), 54.8\u00b0(0.11), 61.8\u00b0(0.08), 64.4\u00b0(0.21), 68.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153315", "output": "8.78 8.78 8.78\n123 123 83\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nHo 0.694 0.194 0.195\nHo -0.001 0.499 0.805\nHo 0.499 0.694 0.500\nHo 0.194 -0.001 0.500\nHo 0.806 0.001 0.500\nHo 0.501 0.306 0.500\nHo 0.001 0.501 0.195\nHo 0.306 0.806 0.805\nTl 0.750 0.750 0.000\nTl 0.250 0.250 0.000\nTl 0.645 0.145 0.790\nTl 0.355 0.855 0.210\nTl 0.855 0.645 0.500\nTl 0.145 0.355 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrCl2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.63), 22.6\u00b0(0.85), 25.5\u00b0(1.0), 31.8\u00b0(0.85), 37.2\u00b0(0.2), 39.4\u00b0(0.38), 40.0\u00b0(0.62), 41.3\u00b0(0.54), 43.3\u00b0(0.15), 45.6\u00b0(0.23), 52.0\u00b0(0.53), 52.5\u00b0(0.13), 54.8\u00b0(0.13), 55.2\u00b0(0.22), 62.7\u00b0(0.15), 65.2\u00b0(0.26), 72.6\u00b0(0.09), 79.7\u00b0(0.07), 80.6\u00b0(0.15), 88.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138292", "output": "4.76 6.97 2.81\n90 90 90\nBr 0.000 0.451 0.000\nCl 0.252 0.951 0.000\nCl 0.748 0.951 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Br.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.08), 28.6\u00b0(0.68), 32.0\u00b0(1.0), 33.2\u00b0(0.26), 37.2\u00b0(0.26), 43.5\u00b0(0.12), 48.3\u00b0(0.33), 50.7\u00b0(0.12), 57.1\u00b0(0.1), 59.1\u00b0(0.17), 59.9\u00b0(0.26), 77.9\u00b0(0.07), 79.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131985", "output": "3.77 3.77 10.79\n90 90 120\nLa 0.000 0.000 0.500\nLa 0.667 0.333 0.775\nLa 0.333 0.667 0.225\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce7O12.\nThe XRD pattern shows main peaks at: 28.0\u00b0(1.0), 32.4\u00b0(0.36), 46.5\u00b0(0.48), 55.1\u00b0(0.44), 57.8\u00b0(0.08), 67.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86377", "output": "6.77 6.77 6.77\n99 99 99\nCe 0.000 0.000 0.000\nCe 0.139 0.601 0.299\nCe 0.299 0.139 0.601\nCe 0.399 0.701 0.861\nCe 0.861 0.399 0.701\nCe 0.701 0.861 0.399\nCe 0.601 0.299 0.139\nO 0.566 0.418 0.822\nO 0.418 0.822 0.566\nO 0.932 0.072 0.678\nO 0.582 0.178 0.434\nO 0.822 0.566 0.418\nO 0.322 0.068 0.928\nO 0.928 0.322 0.068\nO 0.068 0.928 0.322\nO 0.678 0.932 0.072\nO 0.072 0.678 0.932\nO 0.434 0.582 0.178\nO 0.178 0.434 0.582"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSbN.\nThe XRD pattern shows main peaks at: 21.1\u00b0(1.0), 24.5\u00b0(0.84), 32.6\u00b0(0.65), 37.0\u00b0(0.83), 43.0\u00b0(0.16), 44.9\u00b0(0.92), 50.1\u00b0(0.26), 55.1\u00b0(0.15), 64.0\u00b0(0.43), 66.7\u00b0(0.13), 72.2\u00b0(0.21), 84.0\u00b0(0.14), 88.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115800", "output": "4.86 4.86 3.63\n90 90 120\nCa 0.000 0.000 0.000\nSb 0.667 0.333 0.000\nN 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuGa.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.2), 27.9\u00b0(0.35), 35.2\u00b0(1.0), 39.9\u00b0(0.4), 42.9\u00b0(0.09), 45.5\u00b0(0.16), 57.7\u00b0(0.12), 60.0\u00b0(0.12), 65.3\u00b0(0.09), 69.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18536", "output": "6.18 6.18 6.18\n93 117 117\nPu 0.500 0.956 0.456\nPu 0.500 0.456 0.956\nPu 0.000 0.404 0.404\nPu 0.000 0.007 0.007\nGa 0.419 0.915 0.915\nGa -0.000 0.915 0.496\nGa -0.000 0.496 0.915\nGa 0.581 0.496 0.496"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBO2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 29.8\u00b0(0.21), 37.8\u00b0(0.22), 42.6\u00b0(1.0), 46.3\u00b0(0.15), 48.8\u00b0(0.07), 56.0\u00b0(0.39), 61.8\u00b0(0.26), 64.7\u00b0(0.18), 74.8\u00b0(0.06), 80.1\u00b0(0.07), 80.6\u00b0(0.1), 88.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114895", "output": "3.00 3.00 3.92\n90 90 90\nAl 0.500 0.500 0.567\nB 0.000 0.000 0.019\nO 0.000 0.000 0.378\nO 0.500 0.500 0.046"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbZnRh2.\nThe XRD pattern shows main peaks at: 41.0\u00b0(1.0), 59.4\u00b0(0.16), 74.7\u00b0(0.32), 88.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79913", "output": "4.40 4.40 4.40\n60 60 60\nNb 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AgRh.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.24), 27.2\u00b0(0.11), 38.5\u00b0(1.0), 47.6\u00b0(0.09), 55.2\u00b0(0.17), 56.1\u00b0(0.07), 69.3\u00b0(0.31), 69.9\u00b0(0.16), 81.9\u00b0(0.05), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191664", "output": "4.71 4.71 3.28\n90 90 89\nSc -0.000 0.000 0.000\nSc 0.500 0.500 -0.000\nRh 0.000 0.500 0.500\nAg 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2CrO6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.08), 21.1\u00b0(0.31), 26.6\u00b0(1.0), 33.1\u00b0(0.09), 34.9\u00b0(0.8), 38.0\u00b0(0.22), 43.8\u00b0(0.1), 52.5\u00b0(0.65), 54.8\u00b0(0.15), 61.9\u00b0(0.16), 66.6\u00b0(0.19), 79.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13174", "output": "4.74 4.74 9.18\n90 90 90\nTa 0.500 0.500 0.165\nTa 0.000 0.000 0.665\nTa 0.500 0.500 0.835\nTa 0.000 0.000 0.335\nCr 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nO 0.198 0.802 0.500\nO 0.302 0.302 0.000\nO 0.699 0.699 0.669\nO 0.301 0.301 0.669\nO 0.699 0.699 0.331\nO 0.801 0.199 0.831\nO 0.801 0.199 0.169\nO 0.802 0.198 0.500\nO 0.199 0.801 0.831\nO 0.301 0.301 0.331\nO 0.199 0.801 0.169\nO 0.698 0.698 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr5S8.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.7), 17.6\u00b0(0.26), 31.2\u00b0(0.14), 35.5\u00b0(1.0), 36.3\u00b0(0.13), 43.4\u00b0(0.09), 45.4\u00b0(0.55), 46.1\u00b0(0.45), 46.9\u00b0(0.21), 48.7\u00b0(0.11), 53.7\u00b0(0.11), 55.2\u00b0(0.18), 56.2\u00b0(0.34), 59.5\u00b0(0.11), 61.0\u00b0(0.09), 68.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145176", "output": "6.43 6.43 7.76\n54 54 62\nCr 0.000 0.000 0.500\nCr 0.712 0.712 0.553\nCr 0.288 0.288 0.447\nCr 0.295 0.705 0.000\nCr 0.705 0.295 0.000\nS 0.992 0.992 0.816\nS 0.569 0.569 0.152\nS 0.431 0.431 0.848\nS 0.008 0.008 0.184\nS 0.461 0.962 0.329\nS 0.962 0.461 0.329\nS 0.539 0.038 0.671\nS 0.038 0.539 0.671"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTi2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.53), 29.7\u00b0(0.14), 35.0\u00b0(1.0), 42.5\u00b0(0.6), 56.2\u00b0(0.32), 61.7\u00b0(0.6), 77.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58560", "output": "6.02 6.02 6.02\n119 119 90\nMg 0.375 0.625 0.750\nMg 0.625 0.375 0.250\nTi -0.000 -0.000 0.500\nTi -0.000 0.500 -0.000\nTi 0.500 -0.000 0.500\nTi 0.000 0.000 0.000\nO 0.758 0.774 0.516\nO 0.758 0.242 0.984\nO 0.226 0.242 0.984\nO 0.242 0.226 0.484\nO 0.242 0.758 0.484\nO 0.242 0.758 0.016\nO 0.758 0.242 0.516\nO 0.774 0.758 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er5Tl3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.21), 29.7\u00b0(0.1), 30.7\u00b0(0.27), 33.7\u00b0(1.0), 34.1\u00b0(0.67), 35.0\u00b0(0.28), 36.1\u00b0(0.13), 43.0\u00b0(0.1), 44.6\u00b0(0.14), 49.6\u00b0(0.12), 52.5\u00b0(0.29), 55.4\u00b0(0.09), 56.4\u00b0(0.11), 67.2\u00b0(0.21), 68.1\u00b0(0.09), 80.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154434", "output": "8.89 8.89 6.52\n90 90 120\nEr 0.333 0.667 0.000\nEr 0.667 0.333 0.500\nEr 0.667 0.333 0.000\nEr 0.333 0.667 0.500\nEr 0.234 0.000 0.250\nEr 0.000 0.234 0.250\nEr 0.766 0.766 0.250\nEr 0.766 -0.000 0.750\nEr -0.000 0.766 0.750\nEr 0.234 0.234 0.750\nTl 0.598 0.000 0.250\nTl 0.000 0.598 0.250\nTl 0.402 0.402 0.250\nTl 0.402 -0.000 0.750\nTl -0.000 0.402 0.750\nTl 0.598 0.598 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2MgSi2O8.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.09), 18.8\u00b0(0.26), 22.9\u00b0(0.6), 32.4\u00b0(0.8), 32.8\u00b0(1.0), 35.4\u00b0(0.22), 39.7\u00b0(0.18), 40.4\u00b0(0.31), 42.5\u00b0(0.16), 44.3\u00b0(0.1), 46.8\u00b0(0.53), 52.4\u00b0(0.13), 53.0\u00b0(0.11), 57.6\u00b0(0.11), 58.4\u00b0(0.26), 64.5\u00b0(0.06), 67.9\u00b0(0.12), 68.8\u00b0(0.19), 78.1\u00b0(0.12), 82.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176341", "output": "5.46 5.46 6.81\n90 90 120\nBa -0.000 -0.000 0.000\nCa 0.667 0.333 0.346\nCa 0.333 0.667 0.654\nMg -0.000 -0.000 0.500\nSi 0.667 0.333 0.778\nSi 0.333 0.667 0.222\nO 0.825 0.650 0.676\nO 0.175 0.350 0.324\nO 0.825 0.175 0.676\nO 0.175 0.825 0.324\nO 0.350 0.175 0.676\nO 0.650 0.825 0.324\nO 0.667 0.333 0.016\nO 0.333 0.667 0.984"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2ZnHg.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.13), 33.7\u00b0(1.0), 48.5\u00b0(0.19), 60.4\u00b0(0.38), 71.0\u00b0(0.12), 80.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110836", "output": "5.31 5.31 5.31\n60 60 60\nNd 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnRu3.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.07), 38.8\u00b0(0.26), 43.0\u00b0(0.26), 44.6\u00b0(1.0), 59.3\u00b0(0.14), 70.2\u00b0(0.17), 79.9\u00b0(0.18), 86.0\u00b0(0.19), 87.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41275", "output": "5.36 5.36 4.21\n90 90 120\nMn 0.333 0.667 0.750\nMn 0.667 0.333 0.250\nRu 0.659 0.829 0.250\nRu 0.171 0.829 0.250\nRu 0.171 0.341 0.250\nRu 0.341 0.171 0.750\nRu 0.829 0.171 0.750\nRu 0.829 0.659 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Th.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 37.2\u00b0(0.43), 53.6\u00b0(0.35), 63.8\u00b0(0.34), 67.0\u00b0(0.13), 88.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102924", "output": "5.92 5.92 5.92\n131 131 70\nCe 0.750 0.250 0.500\nCe 0.250 0.750 0.500\nCe 0.500 0.500 0.000\nTh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaCuO3.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.26), 24.0\u00b0(0.07), 27.3\u00b0(0.09), 28.8\u00b0(0.06), 31.6\u00b0(0.54), 34.2\u00b0(0.7), 35.1\u00b0(1.0), 43.2\u00b0(0.09), 43.8\u00b0(0.27), 45.3\u00b0(0.12), 46.0\u00b0(0.12), 46.6\u00b0(0.26), 54.2\u00b0(0.18), 57.3\u00b0(0.33), 59.1\u00b0(0.29), 64.1\u00b0(0.16), 65.9\u00b0(0.14), 72.1\u00b0(0.1), 74.2\u00b0(0.11), 79.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166375", "output": "3.38 3.89 6.72\n73 75 90\nSr 0.351 0.851 0.298\nCa 0.647 0.147 0.706\nCu 0.000 0.500 1.000\nO 0.156 0.656 0.689\nO 0.839 0.339 0.322\nO 0.007 0.007 0.987"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2Ti2O7.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.21), 19.9\u00b0(0.06), 26.5\u00b0(1.0), 30.5\u00b0(0.29), 33.3\u00b0(0.06), 34.8\u00b0(0.09), 39.0\u00b0(0.08), 40.4\u00b0(0.07), 41.2\u00b0(0.06), 44.3\u00b0(0.07), 44.7\u00b0(0.19), 46.2\u00b0(0.1), 51.1\u00b0(0.29), 53.4\u00b0(0.08), 57.4\u00b0(0.09), 58.6\u00b0(0.08), 60.4\u00b0(0.13), 62.1\u00b0(0.1), 68.7\u00b0(0.07), 69.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50824", "output": "5.49 5.49 5.20\n83 96 71\nSc 0.687 0.687 0.000\nSc 0.313 0.313 0.000\nTi 0.255 0.745 0.396\nTi 0.745 0.255 0.604\nO 0.056 0.597 0.200\nO 0.403 0.944 0.200\nO 0.432 0.568 0.733\nO -0.000 -0.000 0.500\nO 0.568 0.432 0.267\nO 0.597 0.056 0.800\nO 0.944 0.403 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3P.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.08), 36.3\u00b0(0.07), 44.9\u00b0(1.0), 52.3\u00b0(0.5), 77.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126319", "output": "3.50 3.50 3.50\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnInGa.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.27), 27.6\u00b0(0.28), 39.4\u00b0(1.0), 46.6\u00b0(0.14), 48.8\u00b0(0.07), 57.0\u00b0(0.18), 62.7\u00b0(0.06), 64.5\u00b0(0.09), 71.5\u00b0(0.34), 84.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161005", "output": "4.57 4.57 4.57\n60 60 60\nZn 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAl.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.87), 32.1\u00b0(0.42), 36.5\u00b0(0.26), 37.0\u00b0(1.0), 46.0\u00b0(0.27), 49.4\u00b0(0.27), 49.8\u00b0(0.26), 60.1\u00b0(0.25), 66.1\u00b0(0.17), 67.0\u00b0(0.09), 70.1\u00b0(0.1), 75.3\u00b0(0.09), 79.1\u00b0(0.23), 86.4\u00b0(0.06), 87.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156739", "output": "2.79 3.95 4.92\n90 90 45\nU 0.000 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCu2O2.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.16), 31.6\u00b0(0.77), 32.6\u00b0(0.34), 37.7\u00b0(1.0), 48.9\u00b0(0.24), 49.6\u00b0(0.19), 57.6\u00b0(0.15), 60.6\u00b0(0.43), 61.6\u00b0(0.24), 68.3\u00b0(0.15), 77.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11153", "output": "5.49 5.49 6.29\n115 115 90\nSr 0.625 0.375 0.250\nSr 0.375 0.625 0.750\nCu 0.500 0.000 0.500\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.000 0.500 0.000\nO 0.126 0.376 0.252\nO 0.376 0.126 0.752\nO 0.874 0.624 0.748\nO 0.624 0.874 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBeTc2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 22.2\u00b0(0.15), 31.5\u00b0(0.17), 37.2\u00b0(0.53), 42.1\u00b0(0.26), 43.6\u00b0(0.13), 45.3\u00b0(0.22), 48.1\u00b0(0.08), 55.0\u00b0(0.16), 61.0\u00b0(0.08), 73.7\u00b0(0.13), 79.1\u00b0(0.07), 86.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68206", "output": "3.04 3.04 7.99\n90 90 90\nK 0.500 0.500 0.264\nBe 0.000 0.000 0.597\nTc 0.000 0.000 0.907\nTc 0.500 0.500 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbHO2.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.26), 25.4\u00b0(1.0), 29.0\u00b0(0.74), 31.5\u00b0(0.37), 31.9\u00b0(0.11), 35.4\u00b0(0.15), 37.8\u00b0(0.13), 40.4\u00b0(0.31), 45.4\u00b0(0.34), 48.6\u00b0(0.08), 49.6\u00b0(0.13), 50.3\u00b0(0.3), 56.5\u00b0(0.23), 58.3\u00b0(0.17), 59.1\u00b0(0.2), 64.5\u00b0(0.08), 64.9\u00b0(0.08), 65.6\u00b0(0.1), 70.3\u00b0(0.09), 85.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29292", "output": "4.49 3.68 5.61\n89 90 90\nTb 0.250 0.250 0.187\nTb 0.750 0.750 0.813\nH 0.250 0.750 0.601\nH 0.750 0.250 0.399\nO 0.250 0.750 0.921\nO 0.750 0.250 0.079\nO 0.250 0.750 0.424\nO 0.750 0.250 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeSb.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.37), 24.7\u00b0(0.1), 26.5\u00b0(1.0), 31.5\u00b0(0.53), 38.5\u00b0(0.38), 39.1\u00b0(0.14), 43.4\u00b0(0.29), 47.9\u00b0(0.22), 51.6\u00b0(0.16), 54.6\u00b0(0.1), 56.0\u00b0(0.13), 59.4\u00b0(0.11), 59.8\u00b0(0.22), 69.7\u00b0(0.13), 72.3\u00b0(0.08), 76.4\u00b0(0.1), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134099", "output": "4.17 4.17 9.22\n90 90 120\nNa 0.000 0.000 0.500\nNa 0.000 0.000 0.000\nBe 0.333 0.667 0.750\nBe 0.667 0.333 0.250\nSb 0.667 0.333 0.750\nSb 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbGa4Co8.\nThe XRD pattern shows main peaks at: 34.0\u00b0(0.16), 36.5\u00b0(0.18), 37.2\u00b0(0.51), 42.7\u00b0(0.65), 43.3\u00b0(1.0), 46.2\u00b0(0.11), 48.2\u00b0(0.34), 48.8\u00b0(0.11), 63.1\u00b0(0.05), 77.7\u00b0(0.09), 79.2\u00b0(0.2), 79.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111729", "output": "6.39 6.39 6.39\n98 98 134\nTb 0.000 0.000 0.000\nGa 0.343 0.000 0.343\nGa 0.657 -0.000 0.657\nGa 0.000 0.343 0.343\nGa -0.000 0.657 0.657\nCo 0.276 0.500 0.776\nCo 0.724 0.500 0.224\nCo 0.500 0.276 0.776\nCo 0.500 0.724 0.224\nCo 0.500 0.500 0.500\nCo -0.000 -0.000 0.500\nCo 0.000 0.500 -0.000\nCo 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBe2Mo.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.14), 28.1\u00b0(1.0), 32.8\u00b0(0.14), 33.2\u00b0(0.37), 40.2\u00b0(0.49), 44.1\u00b0(0.75), 53.1\u00b0(0.39), 58.2\u00b0(0.17), 65.9\u00b0(0.2), 68.7\u00b0(0.18), 75.8\u00b0(0.32), 76.8\u00b0(0.14), 83.7\u00b0(0.11), 86.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71327", "output": "3.17 3.17 5.40\n90 90 90\nHf 0.500 0.500 0.000\nBe 0.000 0.000 0.701\nBe 0.000 0.000 0.299\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgMn2AlGe3O10F2.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.48), 17.3\u00b0(0.07), 18.8\u00b0(0.39), 19.4\u00b0(0.08), 20.6\u00b0(0.06), 22.0\u00b0(0.17), 23.5\u00b0(0.2), 25.5\u00b0(0.43), 26.1\u00b0(0.51), 27.7\u00b0(0.28), 29.8\u00b0(0.31), 32.6\u00b0(0.19), 33.0\u00b0(1.0), 35.1\u00b0(0.09), 35.7\u00b0(0.44), 38.6\u00b0(0.3), 44.3\u00b0(0.06), 53.3\u00b0(0.22), 57.9\u00b0(0.47), 58.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166419", "output": "5.51 10.41 5.52\n79 59 84\nK 0.994 0.019 0.497\nMg 0.340 0.495 0.331\nMn 0.663 0.490 0.677\nMn 0.997 0.490 0.998\nAl 0.663 0.219 0.096\nGe 0.332 0.214 0.759\nGe 0.328 0.779 0.913\nGe 0.661 0.779 0.245\nO 0.997 0.160 0.029\nO 0.996 0.847 0.978\nO 0.580 0.161 0.866\nO 0.420 0.154 0.448\nO 0.421 0.849 0.129\nO 0.574 0.845 0.555\nO 0.659 0.394 0.045\nO 0.335 0.391 0.691\nO 0.330 0.607 0.973\nO 0.661 0.607 0.299\nF 0.023 0.396 0.367\nF 0.027 0.604 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2BiO2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 32.8\u00b0(0.37), 40.4\u00b0(0.11), 47.1\u00b0(0.18), 53.0\u00b0(0.25), 57.3\u00b0(0.35), 63.8\u00b0(0.12), 67.5\u00b0(0.11), 68.8\u00b0(0.05), 77.2\u00b0(0.08), 78.4\u00b0(0.07), 83.0\u00b0(0.06), 86.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92622", "output": "3.86 3.86 7.23\n105 105 90\nHo 0.668 0.668 0.335\nHo 0.332 0.332 0.665\nBi 0.000 0.000 0.000\nO 0.250 0.750 0.500\nO 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2ZnHg.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.12), 35.0\u00b0(1.0), 41.2\u00b0(0.06), 50.3\u00b0(0.19), 62.7\u00b0(0.41), 73.8\u00b0(0.12), 84.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37882", "output": "5.13 5.13 5.13\n60 60 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nZn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbIO3.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.2), 27.8\u00b0(1.0), 28.1\u00b0(0.93), 39.9\u00b0(0.5), 49.0\u00b0(0.19), 49.6\u00b0(0.39), 57.5\u00b0(0.14), 58.1\u00b0(0.18), 65.2\u00b0(0.18), 65.6\u00b0(0.18), 72.8\u00b0(0.08), 79.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3768", "output": "4.51 4.51 4.51\n89 89 89\nRb 0.484 0.484 0.484\nI -0.002 -0.002 -0.002\nO 0.403 0.962 0.962\nO 0.962 0.962 0.403\nO 0.962 0.403 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBr2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.23), 28.7\u00b0(0.1), 31.4\u00b0(1.0), 40.4\u00b0(0.43), 49.2\u00b0(0.28), 52.5\u00b0(0.23), 58.0\u00b0(0.08), 59.5\u00b0(0.16), 65.5\u00b0(0.1), 74.9\u00b0(0.07), 80.7\u00b0(0.19), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1930", "output": "3.70 3.70 6.22\n90 90 120\nFe 0.000 0.000 0.000\nBr 0.667 0.333 0.758\nBr 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Al.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 33.1\u00b0(0.99), 34.7\u00b0(0.93), 40.2\u00b0(0.38), 58.2\u00b0(0.4), 69.6\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57021", "output": "6.34 6.34 6.34\n60 60 60\nNd 0.500 0.500 0.000\nNd 0.500 0.000 0.500\nNd 0.500 0.500 0.500\nNd -0.000 0.500 0.500\nAl 0.125 0.125 0.125\nAl 0.875 0.875 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm4Bi2O.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.06), 26.9\u00b0(0.27), 28.9\u00b0(0.73), 31.3\u00b0(0.35), 32.3\u00b0(0.19), 34.2\u00b0(1.0), 38.4\u00b0(0.58), 41.6\u00b0(0.12), 50.4\u00b0(0.36), 51.1\u00b0(0.11), 55.5\u00b0(0.22), 57.9\u00b0(0.08), 60.8\u00b0(0.11), 62.7\u00b0(0.1), 63.8\u00b0(0.15), 65.1\u00b0(0.18), 66.8\u00b0(0.28), 76.1\u00b0(0.06), 82.4\u00b0(0.07), 86.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94867", "output": "4.68 4.68 9.20\n104 104 90\nSm 0.500 0.000 0.000\nSm 0.000 0.500 0.000\nSm 0.828 0.828 0.656\nSm 0.172 0.172 0.344\nBi 0.641 0.641 0.282\nBi 0.359 0.359 0.718\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAlFeW.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.62), 30.6\u00b0(0.11), 43.8\u00b0(1.0), 51.8\u00b0(0.3), 63.6\u00b0(0.17), 80.4\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192822", "output": "4.14 4.14 4.14\n60 60 60\nMn 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nW 0.000 -0.000 -0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuBrO.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.25), 25.2\u00b0(0.08), 31.8\u00b0(1.0), 32.3\u00b0(0.46), 39.4\u00b0(0.08), 44.8\u00b0(0.06), 46.3\u00b0(0.21), 50.8\u00b0(0.09), 56.3\u00b0(0.16), 57.3\u00b0(0.37), 66.4\u00b0(0.07), 67.6\u00b0(0.07), 71.2\u00b0(0.07), 76.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96250", "output": "3.92 3.92 8.09\n90 90 90\nEu 0.250 0.250 0.145\nEu 0.750 0.750 0.855\nBr 0.250 0.250 0.658\nBr 0.750 0.750 0.342\nO 0.250 0.750 0.000\nO 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCuP.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.44), 28.4\u00b0(0.42), 32.9\u00b0(1.0), 43.8\u00b0(0.56), 49.9\u00b0(0.08), 50.4\u00b0(0.27), 53.2\u00b0(0.13), 58.4\u00b0(0.13), 61.4\u00b0(0.2), 68.9\u00b0(0.14), 73.6\u00b0(0.15), 75.7\u00b0(0.08), 83.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56364", "output": "3.62 3.62 5.49\n90 90 119\nHf 0.000 0.000 0.980\nCu 0.333 0.667 0.644\nP 0.333 0.667 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCrF.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.47), 36.2\u00b0(0.49), 40.5\u00b0(1.0), 43.3\u00b0(0.16), 47.1\u00b0(0.07), 55.4\u00b0(0.75), 60.8\u00b0(0.06), 73.6\u00b0(0.14), 84.9\u00b0(0.18), 87.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114210", "output": "4.46 4.46 2.48\n90 90 120\nMg 0.667 0.333 0.000\nCr 0.000 0.000 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPd5.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.1), 28.9\u00b0(0.08), 37.1\u00b0(0.26), 39.5\u00b0(0.29), 42.3\u00b0(1.0), 55.3\u00b0(0.16), 66.9\u00b0(0.16), 73.6\u00b0(0.18), 80.6\u00b0(0.21), 82.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167620", "output": "4.56 4.84 4.84\n59 90 90\nMg 0.500 0.667 0.333\nPd -0.000 0.331 0.333\nPd 0.500 0.000 0.667\nPd -0.000 0.667 0.669\nPd 0.000 0.002 0.998\nPd 0.500 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Ge2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.18), 30.1\u00b0(0.91), 31.8\u00b0(1.0), 39.7\u00b0(0.64), 41.7\u00b0(0.16), 43.3\u00b0(0.31), 50.7\u00b0(0.41), 54.9\u00b0(0.22), 57.5\u00b0(0.21), 60.2\u00b0(0.23), 63.2\u00b0(0.08), 66.2\u00b0(0.09), 67.2\u00b0(0.22), 73.4\u00b0(0.06), 74.6\u00b0(0.06), 77.3\u00b0(0.19), 80.1\u00b0(0.11), 83.5\u00b0(0.14), 85.6\u00b0(0.07), 88.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178633", "output": "6.70 6.70 6.70\n140 140 57\nBa -0.000 -0.000 -0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGe 0.627 0.627 0.000\nGe 0.373 0.373 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3V4O3F9.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.99), 24.0\u00b0(1.0), 24.2\u00b0(0.97), 32.9\u00b0(0.6), 35.0\u00b0(0.11), 35.4\u00b0(0.1), 40.9\u00b0(0.3), 43.1\u00b0(0.12), 48.4\u00b0(0.18), 49.1\u00b0(0.17), 49.7\u00b0(0.18), 53.2\u00b0(0.31), 53.8\u00b0(0.29), 56.7\u00b0(0.12), 62.2\u00b0(0.11), 63.0\u00b0(0.14), 63.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143266", "output": "5.12 5.43 8.73\n74 89 62\nLi 0.084 0.869 0.349\nLi 0.804 0.377 0.599\nLi 0.569 0.880 0.850\nV 0.996 0.026 0.009\nV 0.266 0.520 0.751\nV 0.502 0.966 0.501\nV 0.745 0.504 0.245\nO 0.511 0.733 0.377\nO 0.954 0.257 0.128\nO 0.455 0.742 0.686\nF 0.956 0.731 0.549\nF 0.053 0.226 0.446\nF 0.064 0.253 0.800\nF 0.981 0.765 0.875\nF 0.531 0.225 0.637\nF 0.556 0.222 0.939\nF 0.561 0.243 0.322\nF 0.438 0.767 0.047\nF 0.962 0.739 0.196"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbFe3.\nThe XRD pattern shows main peaks at: 43.4\u00b0(1.0), 63.0\u00b0(0.16), 79.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37144", "output": "4.17 4.17 4.17\n60 60 60\nNb 0.000 0.000 0.000\nFe 0.250 0.250 0.250\nFe 0.750 0.750 0.750\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErLuRh2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.06), 37.9\u00b0(1.0), 54.6\u00b0(0.17), 68.4\u00b0(0.37), 80.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102488", "output": "4.75 4.75 4.75\n60 60 60\nEr 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeF6.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.39), 22.0\u00b0(1.0), 27.7\u00b0(0.47), 34.5\u00b0(0.23), 36.5\u00b0(0.08), 41.7\u00b0(0.45), 44.4\u00b0(0.15), 45.7\u00b0(0.16), 50.3\u00b0(0.05), 54.8\u00b0(0.33), 57.1\u00b0(0.17), 58.3\u00b0(0.06), 61.2\u00b0(0.07), 68.5\u00b0(0.06), 69.7\u00b0(0.19), 70.8\u00b0(0.06), 76.0\u00b0(0.05), 79.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43513", "output": "4.56 4.56 8.79\n90 90 90\nLi 0.000 0.000 0.336\nLi 0.000 0.000 0.664\nLi 0.500 0.500 0.164\nLi 0.500 0.500 0.836\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nF 0.781 0.219 0.500\nF 0.719 0.719 0.000\nF 0.691 0.691 0.347\nF 0.691 0.691 0.653\nF 0.309 0.309 0.653\nF 0.219 0.781 0.500\nF 0.281 0.281 0.000\nF 0.809 0.191 0.153\nF 0.191 0.809 0.153\nF 0.191 0.809 0.847\nF 0.309 0.309 0.347\nF 0.809 0.191 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiRuN2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(1.0), 33.9\u00b0(0.68), 35.8\u00b0(0.2), 38.9\u00b0(0.14), 40.4\u00b0(0.06), 44.9\u00b0(0.23), 53.9\u00b0(0.16), 56.2\u00b0(0.1), 57.3\u00b0(0.21), 67.3\u00b0(0.17), 69.5\u00b0(0.07), 71.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102818", "output": "5.54 4.63 8.94\n90 143 114\nLi 0.000 0.500 0.250\nLi 0.000 0.000 0.000\nRu 0.000 0.500 0.750\nRu 0.000 0.000 0.500\nN 0.500 0.960 0.125\nN 0.500 0.040 0.625\nN 0.580 0.540 0.415\nN 0.420 0.460 0.835"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CdIn.\nThe XRD pattern shows main peaks at: 31.4\u00b0(1.0), 45.0\u00b0(0.18), 55.9\u00b0(0.35), 65.5\u00b0(0.12), 74.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41995", "output": "5.70 5.70 5.70\n60 60 60\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nCd 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2MgMoO6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.12), 21.8\u00b0(0.1), 31.0\u00b0(1.0), 38.3\u00b0(0.16), 44.5\u00b0(0.33), 55.2\u00b0(0.41), 64.7\u00b0(0.22), 73.5\u00b0(0.19), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100274", "output": "5.76 5.76 5.76\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nO 0.761 0.239 0.239\nO 0.239 0.761 0.761\nO 0.239 0.761 0.239\nO 0.761 0.239 0.761\nO 0.239 0.239 0.761\nO 0.761 0.761 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2CdPd2.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.44), 34.2\u00b0(1.0), 36.2\u00b0(0.38), 41.4\u00b0(0.07), 46.1\u00b0(0.17), 47.7\u00b0(0.12), 49.2\u00b0(0.05), 53.4\u00b0(0.13), 54.8\u00b0(0.07), 60.0\u00b0(0.17), 65.0\u00b0(0.11), 68.6\u00b0(0.15), 72.1\u00b0(0.06), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21845", "output": "7.86 7.86 3.94\n90 90 90\nPr 0.326 0.826 0.500\nPr 0.826 0.674 0.500\nPr 0.174 0.326 0.500\nPr 0.674 0.174 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000\nPd 0.373 0.127 0.000\nPd 0.873 0.373 0.000\nPd 0.127 0.627 0.000\nPd 0.627 0.873 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeC.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 46.8\u00b0(0.05), 48.8\u00b0(0.06), 59.4\u00b0(0.27), 68.2\u00b0(0.17), 70.4\u00b0(0.05), 80.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138092", "output": "3.11 4.14 3.11\n89 60 67\nBe 0.237 0.738 0.664\nBe 0.099 0.445 0.233\nC 0.546 0.275 0.510\nC 0.790 0.908 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNi9Ge2.\nThe XRD pattern shows main peaks at: 43.9\u00b0(1.0), 49.9\u00b0(0.37), 73.2\u00b0(0.11), 76.4\u00b0(0.1), 89.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172481", "output": "3.66 3.66 10.55\n80 80 90\nZn 0.500 0.500 -0.000\nNi 0.916 0.416 0.168\nNi 0.250 0.750 0.500\nNi 0.584 0.084 0.832\nNi 0.416 0.916 0.168\nNi 0.750 0.250 0.500\nNi 0.084 0.584 0.832\nNi 0.000 -0.000 -0.000\nNi 0.334 0.334 0.332\nNi 0.666 0.666 0.668\nGe 0.833 0.833 0.334\nGe 0.167 0.167 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiOF2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 25.9\u00b0(0.95), 33.7\u00b0(0.38), 34.4\u00b0(0.2), 36.8\u00b0(0.34), 37.1\u00b0(0.41), 41.4\u00b0(0.1), 42.6\u00b0(0.19), 43.4\u00b0(0.22), 44.2\u00b0(0.26), 51.4\u00b0(0.2), 52.4\u00b0(0.2), 53.3\u00b0(0.19), 57.7\u00b0(0.14), 59.0\u00b0(0.17), 59.9\u00b0(0.12), 60.4\u00b0(0.13), 63.9\u00b0(0.13), 64.7\u00b0(0.1), 65.2\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48591", "output": "4.89 4.85 9.42\n90 119 90\nLi 0.275 0.969 0.242\nLi 0.725 0.469 0.258\nLi 0.275 0.531 0.742\nLi 0.725 0.031 0.758\nNi 0.000 0.500 0.000\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.000\nNi 0.000 0.000 0.500\nO 0.936 0.107 0.038\nO 0.064 0.607 0.462\nO 0.936 0.393 0.538\nO 0.064 0.893 0.962\nF 0.638 0.411 0.741\nF 0.733 0.858 0.588\nF 0.267 0.358 0.912\nF 0.362 0.911 0.759\nF 0.638 0.089 0.241\nF 0.733 0.642 0.088\nF 0.267 0.142 0.412\nF 0.362 0.589 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuAg.\nThe XRD pattern shows main peaks at: 10.6\u00b0(1.0), 12.2\u00b0(0.38), 17.3\u00b0(0.18), 17.8\u00b0(0.11), 20.3\u00b0(0.23), 20.8\u00b0(0.36), 21.2\u00b0(0.21), 21.7\u00b0(0.16), 24.9\u00b0(0.1), 26.8\u00b0(0.12), 27.2\u00b0(0.18), 27.9\u00b0(0.17), 30.2\u00b0(0.09), 32.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76887", "output": "9.94 10.17 10.17\n60 60 60\nLi 0.756 0.000 -0.000\nLi 0.244 -0.000 0.000\nCu 0.000 0.000 0.000\nAg 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSiRu2C.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.23), 29.7\u00b0(0.32), 33.2\u00b0(0.69), 34.4\u00b0(0.42), 35.0\u00b0(1.0), 35.5\u00b0(0.38), 41.3\u00b0(0.33), 45.4\u00b0(0.17), 46.5\u00b0(0.31), 51.2\u00b0(0.17), 55.5\u00b0(0.15), 56.1\u00b0(0.1), 59.1\u00b0(0.17), 61.6\u00b0(0.29), 62.6\u00b0(0.1), 63.9\u00b0(0.19), 74.7\u00b0(0.11), 75.2\u00b0(0.11), 78.7\u00b0(0.09), 86.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104885", "output": "5.94 5.94 7.13\n90 90 141\nCe 0.553 0.447 0.250\nCe 0.447 0.553 0.750\nSi 0.273 0.727 0.250\nSi 0.727 0.273 0.750\nRu 0.836 0.164 0.056\nRu 0.164 0.836 0.944\nRu 0.164 0.836 0.556\nRu 0.836 0.164 0.444\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2OsRh.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.11), 28.8\u00b0(0.33), 41.2\u00b0(1.0), 51.1\u00b0(0.1), 59.7\u00b0(0.17), 67.6\u00b0(0.06), 75.1\u00b0(0.31), 89.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109608", "output": "4.38 4.38 4.38\n60 60 60\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nOs 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuRu2.\nThe XRD pattern shows main peaks at: 34.4\u00b0(0.44), 36.6\u00b0(1.0), 40.3\u00b0(0.95), 41.3\u00b0(0.7), 46.0\u00b0(0.09), 56.2\u00b0(0.05), 61.7\u00b0(0.09), 63.1\u00b0(0.37), 65.7\u00b0(0.21), 67.6\u00b0(0.31), 72.6\u00b0(0.25), 84.2\u00b0(0.18), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86738", "output": "5.21 5.21 8.79\n90 90 120\nLu 0.333 0.667 0.433\nLu 0.667 0.333 0.567\nLu 0.667 0.333 0.933\nLu 0.333 0.667 0.067\nRu 0.172 0.343 0.750\nRu 0.172 0.828 0.750\nRu 0.343 0.172 0.250\nRu 0.828 0.657 0.250\nRu 0.657 0.828 0.750\nRu 0.000 0.000 0.000\nRu 0.828 0.172 0.250\nRu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2CuO4.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.4), 35.8\u00b0(1.0), 37.4\u00b0(0.07), 43.5\u00b0(0.13), 53.9\u00b0(0.14), 57.5\u00b0(0.39), 63.1\u00b0(0.43), 74.7\u00b0(0.11), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152884", "output": "5.89 5.89 5.89\n119 119 90\nCr 0.375 0.625 0.750\nCr 0.875 0.625 0.250\nCr 0.375 0.125 0.750\nCr 0.375 0.625 0.250\nCu 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nO 0.584 0.862 0.723\nO 0.139 0.862 0.277\nO 0.612 0.389 0.777\nO 0.612 0.834 0.223\nO 0.611 0.388 0.223\nO 0.166 0.388 0.777\nO 0.138 0.861 0.723\nO 0.138 0.416 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAlGa.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.42), 36.5\u00b0(1.0), 41.3\u00b0(0.9), 48.6\u00b0(0.09), 50.4\u00b0(0.17), 56.3\u00b0(0.29), 57.0\u00b0(0.11), 72.2\u00b0(0.25), 72.8\u00b0(0.29), 75.3\u00b0(0.13), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191538", "output": "4.37 4.37 6.46\n90 90 120\nSc -0.000 -0.000 0.000\nSc -0.000 -0.000 0.500\nAl 0.333 0.667 0.250\nAl 0.667 0.333 0.750\nGa 0.333 0.667 0.750\nGa 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMn2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.23), 25.7\u00b0(0.05), 30.5\u00b0(0.17), 31.8\u00b0(0.31), 32.9\u00b0(1.0), 35.7\u00b0(0.28), 36.5\u00b0(0.27), 40.2\u00b0(0.36), 41.3\u00b0(0.78), 44.4\u00b0(0.58), 48.5\u00b0(0.09), 50.2\u00b0(0.08), 56.5\u00b0(0.3), 58.8\u00b0(0.14), 60.2\u00b0(0.23), 62.9\u00b0(0.31), 63.5\u00b0(0.23), 70.4\u00b0(0.21), 72.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112742", "output": "5.16 5.16 9.78\n90 90 145\nCa 0.609 0.391 0.750\nCa 0.391 0.609 0.250\nMn 0.134 0.866 0.068\nMn 0.866 0.134 0.932\nMn 0.134 0.866 0.432\nMn 0.866 0.134 0.568\nO 0.772 0.228 0.394\nO 0.228 0.772 0.606\nO 0.228 0.772 0.894\nO 0.772 0.228 0.106\nO 0.064 0.936 0.250\nO 0.936 0.064 0.750\nO 0.500 0.500 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6IrBr3.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.66), 22.6\u00b0(0.14), 30.8\u00b0(1.0), 36.3\u00b0(0.13), 39.4\u00b0(0.15), 44.4\u00b0(0.36), 49.1\u00b0(0.22), 51.1\u00b0(0.07), 53.1\u00b0(0.15), 55.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133251", "output": "9.19 9.19 9.19\n107 107 107\nTe 0.923 0.171 0.193\nTe 0.329 0.577 0.307\nTe 0.577 0.307 0.329\nTe 0.829 0.807 0.077\nTe 0.807 0.077 0.829\nTe 0.077 0.829 0.807\nTe 0.307 0.329 0.577\nTe 0.423 0.693 0.671\nTe 0.693 0.671 0.423\nTe 0.171 0.193 0.923\nTe 0.193 0.923 0.171\nTe 0.671 0.423 0.693\nIr 0.250 0.250 0.250\nIr 0.750 0.750 0.750\nBr 0.478 0.750 0.022\nBr 0.978 0.522 0.250\nBr 0.250 0.978 0.522\nBr 0.522 0.250 0.978\nBr 0.750 0.022 0.478\nBr 0.022 0.478 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3S5.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.07), 24.1\u00b0(1.0), 27.0\u00b0(0.59), 29.9\u00b0(0.08), 32.3\u00b0(0.24), 34.5\u00b0(0.4), 38.5\u00b0(0.63), 46.1\u00b0(0.31), 47.8\u00b0(0.35), 49.3\u00b0(0.34), 52.5\u00b0(0.12), 62.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119786", "output": "7.98 7.98 7.98\n98 98 135\nU 0.656 0.156 0.813\nU 0.344 0.844 0.187\nU 0.844 0.656 0.500\nU 0.156 0.344 0.500\nU 0.750 0.750 -0.000\nU 0.250 0.250 -0.000\nS 0.214 0.081 0.295\nS 0.786 0.919 0.705\nS 0.286 0.581 0.867\nS 0.714 0.419 0.133\nS 0.081 0.786 0.867\nS 0.919 0.214 0.133\nS 0.581 0.714 0.295\nS 0.419 0.286 0.705\nS 0.250 0.750 0.500\nS 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBi3.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 45.9\u00b0(0.18), 57.0\u00b0(0.4), 66.9\u00b0(0.13), 76.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37316", "output": "5.60 5.60 5.60\n60 60 60\nSn 0.750 0.750 0.750\nBi 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaInRh2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.06), 19.3\u00b0(0.26), 31.0\u00b0(0.08), 34.0\u00b0(0.52), 34.7\u00b0(1.0), 35.1\u00b0(0.54), 46.5\u00b0(0.06), 49.3\u00b0(0.79), 49.6\u00b0(0.35), 61.8\u00b0(0.1), 62.7\u00b0(0.19), 72.4\u00b0(0.12), 73.2\u00b0(0.27), 74.2\u00b0(0.06), 83.1\u00b0(0.17), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80365", "output": "10.56 6.06 6.06\n28 29 29\nCa 0.000 0.000 0.000\nIn 0.500 -0.000 -0.000\nRh 0.741 1.000 0.000\nRh 0.259 0.000 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Cu.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 47.2\u00b0(0.17), 49.5\u00b0(0.31), 70.8\u00b0(0.18), 72.6\u00b0(0.09), 84.0\u00b0(0.12), 87.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109615", "output": "4.65 4.65 4.65\n133 133 68\nV 0.750 0.250 0.500\nV 0.250 0.750 0.500\nV 0.500 0.500 -0.000\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 30.1\u00b0(0.85), 32.0\u00b0(0.34), 34.2\u00b0(0.11), 39.5\u00b0(0.36), 47.5\u00b0(0.2), 49.1\u00b0(0.28), 50.7\u00b0(0.3), 58.7\u00b0(0.25), 61.4\u00b0(0.11), 72.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15830", "output": "5.25 5.25 6.19\n115 115 90\nW 0.250 0.750 0.500\nW 0.000 0.000 0.000\nS 0.860 0.875 0.250\nS 0.625 0.140 0.750\nS 0.390 0.375 0.250\nS 0.125 0.610 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBP.\nThe XRD pattern shows main peaks at: 12.6\u00b0(1.0), 17.9\u00b0(0.44), 21.7\u00b0(0.11), 25.4\u00b0(0.19), 27.7\u00b0(0.16), 28.4\u00b0(0.27), 30.5\u00b0(0.12), 31.1\u00b0(0.09), 35.6\u00b0(0.08), 36.2\u00b0(0.07), 37.9\u00b0(0.14), 38.5\u00b0(0.07), 39.4\u00b0(0.08), 40.7\u00b0(0.09), 41.5\u00b0(0.06), 46.7\u00b0(0.06), 47.5\u00b0(0.09), 48.1\u00b0(0.07), 56.3\u00b0(0.06), 71.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137822", "output": "7.02 7.02 7.25\n90 90 90\nSr 0.000 0.000 0.006\nB 0.000 0.000 0.379\nP 0.000 0.000 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2TlFe.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.59), 25.6\u00b0(0.77), 33.1\u00b0(0.82), 34.9\u00b0(0.43), 42.3\u00b0(1.0), 47.5\u00b0(0.36), 52.7\u00b0(0.12), 53.5\u00b0(0.14), 54.7\u00b0(0.36), 58.3\u00b0(0.11), 60.3\u00b0(0.19), 63.6\u00b0(0.25), 69.4\u00b0(0.11), 73.6\u00b0(0.19), 75.4\u00b0(0.14), 78.4\u00b0(0.1), 79.1\u00b0(0.13), 84.8\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70365", "output": "3.83 3.83 3.48\n90 90 90\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nTl 0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPIr.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.14), 24.9\u00b0(0.1), 28.6\u00b0(0.41), 33.2\u00b0(1.0), 38.3\u00b0(0.51), 44.0\u00b0(0.38), 49.8\u00b0(0.22), 59.7\u00b0(0.28), 64.0\u00b0(0.11), 74.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16876", "output": "4.12 4.12 7.72\n105 105 90\nNd 0.751 0.251 0.501\nNd 0.001 0.001 0.001\nP 0.330 0.830 0.659\nP 0.580 0.580 0.159\nIr 0.413 0.413 0.825\nIr 0.163 0.663 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2HgRu.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.1), 28.0\u00b0(1.0), 40.5\u00b0(0.35), 41.1\u00b0(0.2), 42.7\u00b0(0.64), 53.6\u00b0(0.16), 59.1\u00b0(0.13), 61.5\u00b0(0.23), 69.3\u00b0(0.16), 69.7\u00b0(0.15), 76.0\u00b0(0.12), 79.2\u00b0(0.05), 81.7\u00b0(0.05), 83.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72790", "output": "5.02 5.02 5.02\n140 140 57\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nHg 0.500 0.500 0.000\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH3Pt.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.08), 35.2\u00b0(1.0), 50.6\u00b0(0.19), 63.1\u00b0(0.37), 74.4\u00b0(0.11), 85.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188029", "output": "3.61 3.61 3.61\n90 90 90\nH 0.000 0.500 0.000\nH 0.000 0.000 0.500\nH 0.500 0.000 0.000\nAg 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZrO3.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 43.9\u00b0(0.35), 54.6\u00b0(0.32), 63.8\u00b0(0.15), 72.4\u00b0(0.07), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-174240", "output": "5.82 5.87 8.24\n90 90 90\nSr 0.007 0.532 0.250\nSr 0.507 0.968 0.750\nSr 0.493 0.032 0.250\nSr 0.993 0.468 0.750\nZr -0.000 0.000 -0.000\nZr 0.500 0.500 -0.000\nZr 0.500 0.500 0.500\nZr -0.000 0.000 0.500\nO 0.213 0.286 0.460\nO 0.713 0.214 0.540\nO 0.287 0.786 0.040\nO 0.787 0.714 0.960\nO 0.787 0.714 0.540\nO 0.287 0.786 0.460\nO 0.713 0.214 0.960\nO 0.213 0.286 0.040\nO 0.924 0.981 0.250\nO 0.424 0.519 0.750\nO 0.576 0.481 0.250\nO 0.076 0.019 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAu.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.1), 24.5\u00b0(0.09), 31.1\u00b0(1.0), 32.2\u00b0(0.34), 33.6\u00b0(0.1), 37.6\u00b0(0.24), 38.3\u00b0(0.35), 38.8\u00b0(0.93), 47.4\u00b0(0.22), 50.8\u00b0(0.2), 58.4\u00b0(0.12), 62.0\u00b0(0.13), 62.5\u00b0(0.19), 63.3\u00b0(0.12), 64.8\u00b0(0.12), 69.5\u00b0(0.16), 72.0\u00b0(0.14), 76.4\u00b0(0.13), 82.4\u00b0(0.1), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37093", "output": "3.84 4.71 5.89\n90 70 90\nSm 0.137 0.750 0.725\nSm 0.863 0.250 0.275\nAu 0.410 0.750 0.179\nAu 0.590 0.250 0.821"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMg5.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.45), 24.9\u00b0(0.67), 30.8\u00b0(0.34), 35.2\u00b0(0.21), 35.6\u00b0(1.0), 39.6\u00b0(0.11), 47.5\u00b0(0.2), 47.9\u00b0(0.09), 51.3\u00b0(0.17), 54.8\u00b0(0.14), 57.2\u00b0(0.07), 57.9\u00b0(0.08), 60.8\u00b0(0.09), 63.4\u00b0(0.16), 66.8\u00b0(0.15), 70.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94276", "output": "5.80 5.80 5.10\n90 90 120\nCe 0.000 0.000 0.500\nMg 0.610 -0.000 0.000\nMg 0.390 0.390 0.000\nMg 0.000 0.610 0.000\nMg 0.667 0.333 0.500\nMg 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.38), 32.4\u00b0(0.59), 35.5\u00b0(0.06), 36.3\u00b0(0.08), 38.2\u00b0(1.0), 42.1\u00b0(0.19), 44.7\u00b0(0.06), 45.3\u00b0(0.11), 48.6\u00b0(0.05), 49.4\u00b0(0.13), 54.0\u00b0(0.39), 56.1\u00b0(0.28), 57.0\u00b0(0.25), 64.4\u00b0(0.11), 65.0\u00b0(0.07), 76.2\u00b0(0.06), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8601", "output": "3.40 3.40 5.75\n90 105 90\nNa 0.331 0.750 0.178\nNa 0.669 0.250 0.822\nH 0.033 0.750 0.586\nH 0.967 0.250 0.414\nO 0.853 0.250 0.239\nO 0.147 0.750 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMoS2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.52), 31.9\u00b0(1.0), 45.7\u00b0(0.74), 54.2\u00b0(0.18), 56.8\u00b0(0.29), 66.6\u00b0(0.08), 73.6\u00b0(0.08), 75.7\u00b0(0.24), 84.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183321", "output": "3.97 3.97 5.60\n90 90 90\nSr 0.500 0.500 0.503\nMo 0.000 0.000 0.002\nS 0.000 0.000 0.503\nS 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuNpSb2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.13), 34.0\u00b0(1.0), 48.9\u00b0(0.2), 55.1\u00b0(0.06), 60.9\u00b0(0.39), 71.7\u00b0(0.13), 81.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156948", "output": "5.27 5.27 5.27\n60 60 60\nPu 0.750 0.750 0.750\nNp 0.250 0.250 0.250\nSb 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrHO2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(1.0), 35.0\u00b0(0.11), 36.9\u00b0(0.73), 43.8\u00b0(0.1), 48.5\u00b0(0.48), 59.6\u00b0(0.16), 61.6\u00b0(0.2), 65.3\u00b0(0.17), 65.9\u00b0(0.06), 74.0\u00b0(0.07), 79.9\u00b0(0.08), 82.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8621", "output": "4.83 4.83 4.83\n36 36 36\nCr 0.002 0.002 0.002\nH 0.514 0.514 0.514\nO 0.405 0.405 0.405\nO 0.592 0.592 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2As2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.62), 23.6\u00b0(1.0), 34.0\u00b0(0.3), 35.8\u00b0(0.71), 44.8\u00b0(0.64), 47.2\u00b0(1.0), 48.3\u00b0(0.15), 49.2\u00b0(0.2), 51.3\u00b0(0.22), 52.7\u00b0(0.07), 57.4\u00b0(0.12), 65.2\u00b0(0.18), 68.7\u00b0(0.15), 71.6\u00b0(0.11), 72.5\u00b0(0.06), 76.7\u00b0(0.13), 84.4\u00b0(0.32), 87.5\u00b0(0.07), 88.6\u00b0(0.06), 89.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155627", "output": "5.95 5.95 5.95\n140 140 57\nLi 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nAs 0.383 0.383 0.000\nAs 0.617 0.617 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNaBi2.\nThe XRD pattern shows main peaks at: 10.6\u00b0(1.0), 21.3\u00b0(0.11), 23.1\u00b0(0.1), 29.0\u00b0(0.65), 29.7\u00b0(0.86), 31.0\u00b0(0.35), 36.3\u00b0(0.12), 38.5\u00b0(0.29), 41.5\u00b0(0.25), 42.9\u00b0(0.14), 48.5\u00b0(0.14), 51.8\u00b0(0.35), 57.8\u00b0(0.19), 59.4\u00b0(0.07), 60.1\u00b0(0.08), 65.6\u00b0(0.12), 68.1\u00b0(0.12), 69.2\u00b0(0.07), 75.0\u00b0(0.07), 83.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178701", "output": "4.35 4.35 8.33\n90 90 90\nRb 0.500 0.500 0.603\nNa -0.000 0.000 0.941\nBi 0.000 -0.000 0.311\nBi 0.500 0.500 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrHg3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.08), 32.2\u00b0(0.24), 37.2\u00b0(1.0), 49.8\u00b0(0.15), 57.4\u00b0(0.18), 66.8\u00b0(0.19), 70.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171375", "output": "6.43 6.43 4.86\n90 90 120\nZr 0.333 0.667 0.750\nZr 0.667 0.333 0.250\nHg 0.169 0.339 0.250\nHg 0.661 0.831 0.250\nHg 0.169 0.831 0.250\nHg 0.831 0.661 0.750\nHg 0.339 0.169 0.750\nHg 0.831 0.169 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Br.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.32), 27.9\u00b0(0.29), 34.4\u00b0(1.0), 39.9\u00b0(0.5), 44.9\u00b0(0.15), 49.4\u00b0(0.12), 57.7\u00b0(0.33), 61.6\u00b0(0.07), 65.3\u00b0(0.05), 68.9\u00b0(0.38), 72.5\u00b0(0.1), 79.3\u00b0(0.06), 86.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125487", "output": "4.52 4.52 4.52\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Nd2Ti3O10.\nThe XRD pattern shows main peaks at: 6.2\u00b0(1.0), 12.4\u00b0(0.11), 18.6\u00b0(0.06), 23.4\u00b0(0.1), 28.0\u00b0(0.22), 32.0\u00b0(0.55), 33.0\u00b0(0.32), 38.1\u00b0(0.12), 41.7\u00b0(0.13), 47.3\u00b0(0.22), 58.3\u00b0(0.19), 69.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9763", "output": "3.84 3.84 14.57\n97 97 90\nNa 0.288 0.288 0.577\nNa 0.712 0.712 0.423\nNd 0.425 0.425 0.850\nNd 0.575 0.575 0.150\nTi 0.000 0.000 0.000\nTi 0.147 0.147 0.294\nTi 0.853 0.853 0.706\nO 0.500 0.000 -0.000\nO 0.868 0.368 0.736\nO 0.000 0.500 -0.000\nO 0.209 0.209 0.417\nO 0.791 0.791 0.583\nO 0.632 0.132 0.264\nO 0.132 0.632 0.264\nO 0.368 0.868 0.736\nO 0.067 0.067 0.135\nO 0.933 0.933 0.865"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCr2Si2C.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.28), 27.9\u00b0(0.5), 31.7\u00b0(0.13), 33.4\u00b0(0.21), 36.0\u00b0(1.0), 40.5\u00b0(0.55), 45.5\u00b0(0.44), 51.2\u00b0(0.06), 54.2\u00b0(0.18), 56.3\u00b0(0.11), 57.6\u00b0(0.16), 61.3\u00b0(0.18), 62.5\u00b0(0.3), 66.3\u00b0(0.13), 70.1\u00b0(0.05), 75.2\u00b0(0.09), 76.2\u00b0(0.07), 77.8\u00b0(0.2), 80.6\u00b0(0.07), 87.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178063", "output": "3.99 3.99 5.37\n90 90 90\nNd -0.000 -0.000 0.500\nCr 0.000 0.500 -0.000\nCr 0.500 -0.000 -0.000\nSi 0.500 0.500 0.267\nSi 0.500 0.500 0.733\nC -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgHg3.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 40.1\u00b0(0.53), 58.0\u00b0(0.35), 69.3\u00b0(0.41), 72.9\u00b0(0.13), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103226", "output": "4.50 4.50 4.50\n90 90 90\nAg 0.000 0.000 0.000\nHg 0.000 0.500 0.500\nHg 0.500 0.000 0.500\nHg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcMgNO.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.12), 20.8\u00b0(0.98), 24.5\u00b0(0.42), 29.1\u00b0(0.4), 30.1\u00b0(0.28), 32.4\u00b0(1.0), 33.5\u00b0(0.13), 38.4\u00b0(0.31), 39.2\u00b0(0.21), 42.0\u00b0(0.15), 42.3\u00b0(0.25), 47.0\u00b0(0.13), 49.5\u00b0(0.17), 50.2\u00b0(0.12), 53.7\u00b0(0.27), 54.9\u00b0(0.35), 59.1\u00b0(0.11), 67.7\u00b0(0.13), 70.2\u00b0(0.09), 71.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159652", "output": "3.63 6.14 5.94\n90 90 90\nAc 0.500 0.026 0.289\nAc 0.500 0.527 0.711\nMg -0.000 0.504 0.266\nMg 0.000 0.004 0.734\nN 0.000 0.779 0.464\nN -0.000 0.279 0.536\nO 0.500 0.444 0.124\nO 0.500 0.944 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTi3.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.08), 34.5\u00b0(0.14), 35.6\u00b0(0.24), 37.7\u00b0(0.37), 39.5\u00b0(0.53), 40.5\u00b0(1.0), 52.1\u00b0(0.08), 52.9\u00b0(0.14), 62.6\u00b0(0.16), 64.7\u00b0(0.07), 75.4\u00b0(0.18), 77.4\u00b0(0.08), 78.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90779", "output": "2.88 9.53 5.19\n90 90 90\nMg 0.000 0.000 0.328\nMg 0.500 0.500 0.828\nTi 0.500 0.000 0.839\nTi 0.000 0.248 1.000\nTi 0.500 0.252 0.500\nTi 0.000 0.500 0.339\nTi 0.500 0.748 0.500\nTi 0.000 0.752 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2CdHg.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.8\u00b0(0.17), 59.5\u00b0(0.35), 70.0\u00b0(0.11), 79.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37970", "output": "5.38 5.38 5.38\n60 60 60\nCe 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nCd 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAs2Ru2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.6), 31.8\u00b0(0.94), 34.0\u00b0(1.0), 43.0\u00b0(0.78), 44.1\u00b0(0.51), 46.0\u00b0(0.13), 54.5\u00b0(0.4), 57.8\u00b0(0.45), 62.5\u00b0(0.26), 65.8\u00b0(0.09), 81.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15375", "output": "4.20 4.20 6.41\n109 109 90\nSr 0.000 0.000 0.000\nAs 0.641 0.641 0.281\nAs 0.359 0.359 0.719\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCo.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.12), 28.0\u00b0(0.6), 38.3\u00b0(1.0), 49.5\u00b0(0.33), 52.8\u00b0(0.09), 56.6\u00b0(0.09), 57.8\u00b0(0.08), 60.8\u00b0(0.14), 64.3\u00b0(0.23), 75.3\u00b0(0.18), 79.5\u00b0(0.07), 82.1\u00b0(0.06), 85.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123891", "output": "3.68 3.68 3.47\n90 90 119\nTb 0.333 0.667 0.250\nCo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HPd2.\nThe XRD pattern shows main peaks at: 38.3\u00b0(1.0), 38.6\u00b0(0.92), 43.5\u00b0(0.39), 46.9\u00b0(0.28), 62.9\u00b0(0.11), 63.8\u00b0(0.11), 65.9\u00b0(0.28), 76.8\u00b0(0.13), 81.3\u00b0(0.14), 82.0\u00b0(0.09), 82.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183482", "output": "5.91 2.84 2.92\n58 90 121\nH 0.152 0.138 0.033\nPd 0.411 0.137 0.384\nPd 0.896 0.144 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBC.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 37.9\u00b0(0.06), 46.2\u00b0(0.82), 52.4\u00b0(0.22), 68.4\u00b0(0.25), 74.3\u00b0(0.09), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63089", "output": "2.74 2.74 6.99\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nB 0.333 0.667 0.750\nB 0.667 0.333 0.250\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CrFe3O8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.0\u00b0(0.39), 38.0\u00b0(0.05), 38.7\u00b0(0.13), 44.8\u00b0(0.8), 48.9\u00b0(0.13), 59.0\u00b0(0.14), 64.7\u00b0(0.21), 65.7\u00b0(0.19), 68.9\u00b0(0.12), 83.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46237", "output": "4.93 5.76 5.69\n60 89 73\nLi 0.000 0.000 0.000\nLi 0.000 -0.000 0.500\nLi 0.507 -0.001 0.251\nLi 0.493 0.001 0.749\nCr -0.000 0.500 0.000\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.255\nFe 0.500 0.500 0.745\nO 0.244 0.273 0.367\nO 0.244 0.273 0.859\nO 0.735 0.276 0.112\nO 0.255 0.727 0.386\nO 0.265 0.724 0.888\nO 0.756 0.727 0.141\nO 0.745 0.273 0.614\nO 0.756 0.727 0.633"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErIr.\nThe XRD pattern shows main peaks at: 37.6\u00b0(1.0), 54.2\u00b0(0.18), 67.8\u00b0(0.38), 80.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15027", "output": "3.39 3.39 3.39\n90 90 90\nEr 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Ga5Cu3.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.18), 33.9\u00b0(0.7), 34.8\u00b0(1.0), 42.7\u00b0(0.62), 46.9\u00b0(0.11), 49.7\u00b0(0.27), 55.6\u00b0(0.35), 56.6\u00b0(0.05), 62.0\u00b0(0.2), 67.6\u00b0(0.21), 72.6\u00b0(0.08), 73.1\u00b0(0.22), 83.3\u00b0(0.05), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169109", "output": "4.23 4.23 10.18\n90 90 90\nCe 0.000 0.000 0.993\nCe 0.500 0.500 0.507\nGa 0.500 0.500 0.113\nGa -0.000 -0.000 0.630\nGa -0.000 -0.000 0.387\nGa 0.500 0.500 0.870\nGa 0.000 0.500 0.250\nCu 0.500 0.000 0.750\nCu 0.500 0.000 0.250\nCu 0.000 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaS.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.05), 23.5\u00b0(0.41), 28.8\u00b0(0.46), 31.9\u00b0(0.09), 41.2\u00b0(1.0), 51.1\u00b0(0.07), 52.9\u00b0(0.06), 56.8\u00b0(0.06), 59.6\u00b0(0.14), 74.2\u00b0(0.06), 75.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9152", "output": "7.59 7.59 5.38\n90 90 120\nNa 0.310 0.000 0.000\nNa 0.690 0.690 0.000\nNa 0.000 0.310 0.000\nNa 0.643 0.000 0.500\nNa 0.357 0.357 0.500\nNa 0.000 0.643 0.500\nS 0.000 0.000 0.301\nS 0.000 0.000 0.699\nS 0.333 0.667 0.201\nS 0.333 0.667 0.799\nS 0.667 0.333 0.799\nS 0.667 0.333 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSn4O8.\nThe XRD pattern shows main peaks at: 17.9\u00b0(1.0), 31.7\u00b0(0.64), 33.4\u00b0(0.39), 36.2\u00b0(0.12), 39.6\u00b0(0.66), 43.8\u00b0(0.26), 53.6\u00b0(0.19), 55.4\u00b0(0.26), 58.7\u00b0(0.27), 59.2\u00b0(0.2), 65.3\u00b0(0.09), 66.3\u00b0(0.08), 70.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10367", "output": "6.27 6.27 6.27\n63 63 63\nMg 0.500 0.500 0.500\nSn 0.500 1.000 0.500\nSn 1.000 0.500 0.500\nSn 0.500 0.500 -0.000\nSn 0.000 0.000 0.000\nO 0.734 0.304 0.734\nO 0.266 0.266 0.696\nO 0.266 0.696 0.266\nO 0.696 0.266 0.266\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738\nO 0.304 0.734 0.734\nO 0.734 0.734 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrCl.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.18), 11.4\u00b0(1.0), 14.2\u00b0(0.24), 16.1\u00b0(0.47), 18.3\u00b0(0.14), 22.9\u00b0(0.19), 25.6\u00b0(0.32), 27.0\u00b0(0.11), 28.3\u00b0(0.15), 30.6\u00b0(0.12), 32.6\u00b0(0.07), 34.7\u00b0(0.1), 36.6\u00b0(0.27), 38.5\u00b0(0.08), 41.9\u00b0(0.16), 43.6\u00b0(0.15), 45.3\u00b0(0.08), 48.3\u00b0(0.08), 49.8\u00b0(0.09), 55.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117529", "output": "7.78 7.78 10.34\n90 90 90\nBa 0.000 0.000 0.254\nBr 0.000 0.000 0.539\nCl 0.000 0.000 -0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSc2Au.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 26.5\u00b0(0.17), 37.8\u00b0(0.91), 44.7\u00b0(0.53), 54.6\u00b0(0.16), 60.0\u00b0(0.2), 61.7\u00b0(0.08), 68.3\u00b0(0.32), 73.1\u00b0(0.16), 80.8\u00b0(0.09), 85.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79902", "output": "4.76 4.76 4.76\n59 59 59\nLi 0.750 0.750 0.750\nSc 1.000 1.000 1.000\nSc 0.500 0.500 0.500\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbO2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.11), 27.3\u00b0(0.38), 29.8\u00b0(1.0), 37.7\u00b0(0.36), 38.3\u00b0(0.07), 47.1\u00b0(0.34), 49.8\u00b0(0.28), 54.3\u00b0(0.14), 61.8\u00b0(0.15), 63.2\u00b0(0.27), 69.7\u00b0(0.1), 76.8\u00b0(0.15), 78.4\u00b0(0.06), 82.0\u00b0(0.06), 86.8\u00b0(0.06), 88.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183417", "output": "3.38 3.38 6.54\n90 90 90\nTl 0.500 0.500 0.529\nSb 0.000 0.000 0.056\nO -0.000 0.000 0.351\nO 0.500 0.500 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Rh.\nThe XRD pattern shows main peaks at: 36.0\u00b0(0.29), 36.5\u00b0(1.0), 45.2\u00b0(0.29), 59.1\u00b0(0.26), 65.0\u00b0(0.19), 65.9\u00b0(0.09), 77.7\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103640", "output": "5.74 5.74 5.74\n139 139 59\nZr 0.750 0.250 0.500\nZr 0.250 0.750 0.500\nZr 0.500 0.500 0.000\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiH.\nThe XRD pattern shows main peaks at: 23.2\u00b0(1.0), 26.2\u00b0(0.58), 35.3\u00b0(0.73), 40.8\u00b0(0.47), 47.5\u00b0(0.15), 49.2\u00b0(0.55), 54.0\u00b0(0.06), 55.1\u00b0(0.18), 59.5\u00b0(0.14), 64.4\u00b0(0.11), 69.8\u00b0(0.16), 70.8\u00b0(0.16), 80.4\u00b0(0.1), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118462", "output": "4.42 4.42 3.40\n90 90 120\nNa 0.667 0.333 0.000\nLi 0.333 0.667 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAl2Ga2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(1.0), 30.9\u00b0(0.19), 32.3\u00b0(0.16), 34.8\u00b0(0.24), 44.3\u00b0(0.28), 44.8\u00b0(0.46), 45.8\u00b0(0.29), 50.5\u00b0(0.24), 55.8\u00b0(0.07), 64.4\u00b0(0.09), 65.6\u00b0(0.19), 67.5\u00b0(0.07), 81.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155714", "output": "4.09 4.09 6.36\n108 108 90\nLi 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nGa 0.607 0.607 0.215\nGa 0.393 0.393 0.785"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Fe2C3O9.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 24.0\u00b0(0.26), 25.8\u00b0(0.41), 31.8\u00b0(0.5), 36.5\u00b0(0.28), 36.8\u00b0(0.31), 40.0\u00b0(0.19), 40.3\u00b0(0.13), 41.1\u00b0(0.11), 45.3\u00b0(0.22), 45.6\u00b0(0.18), 48.5\u00b0(0.27), 49.2\u00b0(0.26), 52.2\u00b0(0.11), 52.9\u00b0(0.12), 56.6\u00b0(0.1), 59.8\u00b0(0.12), 62.2\u00b0(0.09), 66.2\u00b0(0.1), 69.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46848", "output": "4.92 5.97 5.97\n109 90 90\nLi 0.000 0.910 0.910\nLi 0.500 0.644 0.644\nFe 0.500 0.258 0.814\nFe 0.500 0.814 0.258\nC 0.000 0.445 0.855\nC 0.000 0.855 0.445\nC 0.500 0.243 0.243\nO 0.000 0.242 0.886\nO 0.000 0.886 0.242\nO 0.228 0.546 0.839\nO 0.228 0.839 0.546\nO 0.500 0.212 0.445\nO 0.500 0.051 0.051\nO 0.500 0.445 0.212\nO 0.772 0.546 0.839\nO 0.772 0.839 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBiO3.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.27), 27.6\u00b0(0.46), 28.7\u00b0(0.11), 29.8\u00b0(1.0), 33.8\u00b0(0.43), 36.8\u00b0(0.11), 47.0\u00b0(0.11), 47.4\u00b0(0.22), 50.1\u00b0(0.37), 55.5\u00b0(0.16), 57.0\u00b0(0.07), 58.1\u00b0(0.13), 59.3\u00b0(0.12), 62.0\u00b0(0.08), 71.1\u00b0(0.07), 78.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138254", "output": "3.64 3.64 6.77\n105 90 120\nNb 0.258 0.848 0.546\nBi 0.756 0.843 0.048\nO 0.147 0.625 0.225\nO 0.592 0.516 0.550\nO 0.361 0.054 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCr2O4.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.15), 30.1\u00b0(0.25), 35.5\u00b0(1.0), 37.1\u00b0(0.07), 43.2\u00b0(0.23), 53.5\u00b0(0.08), 57.1\u00b0(0.34), 62.7\u00b0(0.45), 74.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46336", "output": "5.93 5.93 5.93\n60 90 120\nV 0.625 0.250 0.625\nV 0.375 0.750 0.375\nCr 0.500 0.500 0.000\nCr 0.000 0.000 0.000\nCr -0.000 0.000 0.500\nCr -0.000 0.500 0.000\nO 0.781 0.021 0.240\nO 0.760 0.521 0.219\nO 0.240 0.021 0.240\nO 0.240 0.479 0.240\nO 0.760 0.521 0.760\nO 0.760 0.979 0.760\nO 0.240 0.479 0.781\nO 0.219 0.979 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlTe3Pt2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.27), 29.8\u00b0(1.0), 40.2\u00b0(0.48), 45.1\u00b0(0.39), 47.8\u00b0(0.09), 53.7\u00b0(0.12), 55.0\u00b0(0.19), 62.0\u00b0(0.13), 66.7\u00b0(0.06), 81.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4627", "output": "8.04 8.04 5.87\n90 90 120\nTl 0.667 0.333 0.687\nTl 0.333 0.667 0.313\nTe 0.831 0.169 0.232\nTe 0.831 0.661 0.232\nTe 0.339 0.169 0.232\nTe 0.661 0.831 0.768\nTe 0.169 0.831 0.768\nTe 0.169 0.339 0.768\nPt 0.000 0.000 0.000\nPt 0.000 0.500 0.000\nPt 0.500 -0.000 0.000\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TiAgF6.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.11), 20.5\u00b0(0.37), 29.1\u00b0(1.0), 41.6\u00b0(0.53), 51.6\u00b0(0.33), 60.3\u00b0(0.29), 75.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103554", "output": "6.14 6.14 6.14\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nTi 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.227 0.227 0.773\nF 0.227 0.773 0.773\nF 0.773 0.773 0.227\nF 0.227 0.773 0.227\nF 0.773 0.227 0.773\nF 0.773 0.227 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2InSi.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.09), 23.9\u00b0(0.13), 34.0\u00b0(1.0), 40.1\u00b0(0.05), 48.8\u00b0(0.17), 55.1\u00b0(0.05), 60.8\u00b0(0.35), 71.5\u00b0(0.1), 81.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157470", "output": "5.28 5.28 5.28\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nSi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPN2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.2), 29.2\u00b0(0.07), 35.8\u00b0(0.76), 41.3\u00b0(0.42), 41.8\u00b0(1.0), 46.9\u00b0(0.07), 51.4\u00b0(0.07), 60.2\u00b0(0.48), 60.6\u00b0(0.28), 71.7\u00b0(0.11), 72.4\u00b0(0.21), 75.9\u00b0(0.21), 79.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180184", "output": "3.06 3.06 4.38\n90 90 90\nTi 0.500 0.500 0.507\nP -0.000 0.000 0.953\nN 0.000 0.000 0.561\nN 0.500 0.500 0.990"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCu2H3S2O10.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.99), 18.0\u00b0(0.27), 19.7\u00b0(0.46), 25.1\u00b0(0.9), 27.3\u00b0(0.78), 31.2\u00b0(0.87), 31.5\u00b0(1.0), 33.0\u00b0(0.41), 34.5\u00b0(0.22), 34.9\u00b0(0.8), 36.6\u00b0(0.3), 38.3\u00b0(0.6), 42.8\u00b0(0.24), 50.1\u00b0(0.22), 51.6\u00b0(0.25), 53.2\u00b0(0.39), 54.7\u00b0(0.36), 59.0\u00b0(0.23), 62.2\u00b0(0.2), 69.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143848", "output": "5.52 5.52 7.67\n66 66 69\nK 0.502 0.502 0.499\nCu 0.504 0.995 0.997\nCu 0.995 0.504 0.997\nH 0.289 0.289 0.228\nH 0.708 0.708 0.778\nH 0.474 0.474 0.016\nS 0.920 0.920 0.292\nS 0.083 0.083 0.706\nO 0.656 0.656 0.925\nO 0.341 0.341 0.080\nO 0.193 0.193 0.490\nO 0.809 0.809 0.508\nO 0.832 0.226 0.235\nO 0.171 0.777 0.764\nO 0.226 0.832 0.235\nO 0.820 0.820 0.185\nO 0.777 0.171 0.764\nO 0.183 0.183 0.811"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBaTa.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.66), 21.5\u00b0(0.08), 30.6\u00b0(1.0), 36.1\u00b0(0.37), 43.8\u00b0(0.17), 48.0\u00b0(0.17), 54.4\u00b0(0.38), 58.0\u00b0(0.13), 63.7\u00b0(0.11), 67.0\u00b0(0.12), 72.4\u00b0(0.16), 83.6\u00b0(0.07), 88.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64155", "output": "5.84 5.84 5.84\n60 60 60\nK 0.000 0.000 0.000\nBa 0.750 0.750 0.750\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl6WO12.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.37), 29.2\u00b0(1.0), 33.5\u00b0(0.52), 47.5\u00b0(0.3), 48.8\u00b0(0.25), 56.2\u00b0(0.13), 57.3\u00b0(0.26), 57.8\u00b0(0.11), 60.5\u00b0(0.1), 70.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113213", "output": "6.52 6.52 6.52\n98 98 98\nTl 0.306 0.603 0.135\nTl 0.865 0.694 0.397\nTl 0.397 0.865 0.694\nTl 0.603 0.135 0.306\nTl 0.135 0.306 0.603\nTl 0.694 0.397 0.865\nW 0.000 0.000 0.000\nO 0.418 0.175 0.600\nO 0.400 0.582 0.825\nO 0.964 0.089 0.289\nO 0.825 0.400 0.582\nO 0.175 0.600 0.418\nO 0.582 0.825 0.400\nO 0.600 0.418 0.175\nO 0.089 0.289 0.964\nO 0.911 0.711 0.036\nO 0.289 0.964 0.089\nO 0.036 0.911 0.711\nO 0.711 0.036 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPb.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 36.0\u00b0(0.67), 51.7\u00b0(0.23), 52.0\u00b0(0.24), 61.6\u00b0(0.35), 64.6\u00b0(0.12), 76.3\u00b0(0.07), 84.4\u00b0(0.12), 87.2\u00b0(0.11), 87.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102319", "output": "6.08 6.08 6.08\n33 33 33\nTl 0.500 0.500 0.500\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTl2GaF6.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.28), 28.6\u00b0(1.0), 35.2\u00b0(0.26), 40.9\u00b0(0.31), 46.0\u00b0(0.15), 50.6\u00b0(0.38), 59.2\u00b0(0.19), 67.0\u00b0(0.2), 81.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110098", "output": "6.25 6.25 6.25\n60 60 60\nK 0.500 0.500 0.500\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nGa 0.000 0.000 0.000\nF 0.783 0.217 0.217\nF 0.217 0.783 0.783\nF 0.217 0.783 0.217\nF 0.783 0.217 0.783\nF 0.217 0.217 0.783\nF 0.783 0.783 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSn2Pd.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.1), 27.1\u00b0(0.13), 33.3\u00b0(1.0), 35.3\u00b0(0.52), 41.8\u00b0(0.12), 49.2\u00b0(0.12), 50.7\u00b0(0.2), 51.8\u00b0(0.1), 58.2\u00b0(0.06), 62.0\u00b0(0.36), 62.9\u00b0(0.05), 67.8\u00b0(0.06), 74.6\u00b0(0.06), 75.4\u00b0(0.06), 84.1\u00b0(0.09), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185923", "output": "3.60 3.60 8.10\n90 90 90\nBa 0.500 0.500 0.500\nSn 0.000 -0.000 0.814\nSn -0.000 0.000 0.186\nPd 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBiW2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.2), 27.5\u00b0(0.17), 30.7\u00b0(0.31), 39.0\u00b0(1.0), 41.3\u00b0(0.06), 48.4\u00b0(0.11), 56.1\u00b0(0.06), 56.7\u00b0(0.19), 58.3\u00b0(0.09), 63.5\u00b0(0.08), 65.9\u00b0(0.07), 70.6\u00b0(0.12), 71.0\u00b0(0.36), 83.8\u00b0(0.08), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71177", "output": "3.25 3.25 6.56\n90 90 90\nBe 0.000 0.000 0.421\nBi 0.500 0.500 0.747\nW 0.000 0.000 0.054\nW 0.500 0.500 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRhBr.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.24), 25.8\u00b0(0.52), 30.3\u00b0(1.0), 33.0\u00b0(0.1), 39.1\u00b0(0.14), 40.2\u00b0(0.6), 43.3\u00b0(0.39), 50.2\u00b0(0.26), 51.1\u00b0(0.32), 59.8\u00b0(0.14), 62.2\u00b0(0.07), 62.9\u00b0(0.12), 69.2\u00b0(0.12), 71.4\u00b0(0.17), 76.0\u00b0(0.12), 76.6\u00b0(0.07), 77.3\u00b0(0.17), 83.9\u00b0(0.09), 84.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134008", "output": "2.95 2.95 6.91\n90 90 90\nBe 0.000 0.000 0.327\nRh 0.000 0.000 0.614\nBr 0.000 0.000 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGaO.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.49), 30.3\u00b0(0.89), 39.3\u00b0(0.32), 43.0\u00b0(0.99), 50.1\u00b0(0.08), 53.5\u00b0(1.0), 59.7\u00b0(0.09), 63.0\u00b0(0.1), 76.3\u00b0(0.09), 78.8\u00b0(0.14), 79.3\u00b0(0.27), 86.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136676", "output": "4.21 4.21 2.95\n90 90 120\nZn 0.667 0.333 0.000\nGa 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrSc2C.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.33), 27.5\u00b0(0.15), 33.9\u00b0(1.0), 39.0\u00b0(0.21), 39.5\u00b0(0.38), 43.9\u00b0(0.07), 48.8\u00b0(0.06), 56.7\u00b0(0.26), 60.5\u00b0(0.05), 67.4\u00b0(0.13), 68.0\u00b0(0.25), 71.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191235", "output": "4.57 4.57 4.62\n90 90 90\nSc 0.000 0.500 0.000\nSc 0.500 0.000 0.000\nMg 0.500 0.500 0.500\nC 0.000 0.000 0.000\nZr 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSnIr.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.17), 25.0\u00b0(0.09), 31.7\u00b0(0.66), 34.6\u00b0(1.0), 36.3\u00b0(0.31), 41.3\u00b0(0.35), 42.2\u00b0(0.37), 42.6\u00b0(0.27), 48.1\u00b0(0.09), 55.0\u00b0(0.09), 57.2\u00b0(0.18), 60.9\u00b0(0.23), 65.2\u00b0(0.11), 65.9\u00b0(0.3), 72.9\u00b0(0.11), 81.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176244", "output": "4.24 7.57 7.57\n120 90 90\nLa -0.000 0.414 0.414\nLa 0.000 0.000 0.586\nLa 0.000 0.586 0.000\nSn 0.500 0.752 0.752\nSn 0.500 -0.000 0.248\nSn 0.500 0.248 -0.000\nIr 0.500 0.667 0.333\nIr 0.500 0.333 0.667\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2PbAu2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.17), 23.7\u00b0(0.77), 24.4\u00b0(0.47), 31.0\u00b0(0.15), 32.4\u00b0(0.36), 34.2\u00b0(1.0), 34.7\u00b0(0.86), 39.8\u00b0(0.26), 42.5\u00b0(0.66), 46.8\u00b0(0.3), 48.5\u00b0(0.21), 55.0\u00b0(0.12), 57.5\u00b0(0.16), 61.0\u00b0(0.38), 63.1\u00b0(0.31), 64.5\u00b0(0.26), 66.5\u00b0(0.14), 69.8\u00b0(0.21), 78.5\u00b0(0.13), 84.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87924", "output": "3.75 8.17 8.17\n90 90 90\nCa 0.500 0.172 0.672\nCa 0.500 0.328 0.172\nCa 0.500 0.672 0.828\nCa 0.500 0.828 0.328\nPb 0.000 0.000 0.000\nPb 0.000 0.500 0.500\nAu 0.000 0.624 0.124\nAu 0.000 0.876 0.624\nAu 0.000 0.124 0.376\nAu 0.000 0.376 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBrF4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.71), 25.5\u00b0(0.66), 31.9\u00b0(1.0), 36.4\u00b0(0.34), 41.3\u00b0(0.45), 46.5\u00b0(0.36), 53.8\u00b0(0.2), 56.2\u00b0(0.2), 59.1\u00b0(0.19), 62.7\u00b0(0.23), 65.2\u00b0(0.05), 66.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12932", "output": "6.99 6.99 6.82\n120 120 90\nRb 0.500 0.500 0.000\nRb 0.000 0.000 0.000\nBr 0.500 -0.000 0.000\nBr 0.000 0.500 0.000\nF 0.992 0.492 0.277\nF 0.716 0.216 0.723\nF 0.008 0.508 0.723\nF 0.216 0.008 0.723\nF 0.284 0.784 0.277\nF 0.492 0.284 0.277\nF 0.784 0.992 0.277\nF 0.508 0.716 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Ga.\nThe XRD pattern shows main peaks at: 38.9\u00b0(1.0), 42.6\u00b0(0.19), 46.5\u00b0(0.28), 64.9\u00b0(0.2), 67.9\u00b0(0.09), 75.5\u00b0(0.12), 81.1\u00b0(0.19), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39629", "output": "5.06 5.06 5.06\n134 134 66\nTi 0.750 0.250 0.500\nTi 0.250 0.750 0.500\nTi 0.500 0.500 0.000\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Pd.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 39.6\u00b0(0.23), 40.6\u00b0(0.22), 53.2\u00b0(0.1), 58.0\u00b0(0.15), 68.3\u00b0(0.09), 69.0\u00b0(0.09), 72.5\u00b0(0.15), 82.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100815", "output": "2.81 2.81 9.11\n90 90 104\nNb 0.500 0.500 0.760\nNb 0.000 0.000 0.500\nNb 0.500 0.500 0.240\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2BeGa.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.1), 23.1\u00b0(0.35), 34.4\u00b0(0.13), 35.3\u00b0(1.0), 35.8\u00b0(0.26), 43.5\u00b0(0.27), 49.8\u00b0(0.09), 56.6\u00b0(0.05), 57.5\u00b0(0.25), 63.1\u00b0(0.09), 64.0\u00b0(0.17), 74.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68411", "output": "5.82 5.82 5.82\n138 138 60\nY 0.000 0.000 0.000\nY 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nGa 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiO3.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.78), 30.8\u00b0(0.97), 38.0\u00b0(1.0), 44.1\u00b0(0.61), 49.6\u00b0(0.36), 54.8\u00b0(0.37), 64.1\u00b0(0.31), 68.6\u00b0(0.18), 72.8\u00b0(0.17), 77.0\u00b0(0.32), 81.1\u00b0(0.11), 85.2\u00b0(0.1), 89.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38306", "output": "4.11 4.11 4.11\n90 90 90\nRb 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgU.\nThe XRD pattern shows main peaks at: 14.3\u00b0(1.0), 23.3\u00b0(0.27), 28.9\u00b0(0.07), 31.7\u00b0(0.22), 34.4\u00b0(0.49), 34.9\u00b0(0.4), 37.1\u00b0(0.22), 39.7\u00b0(0.27), 47.5\u00b0(0.26), 48.0\u00b0(0.16), 49.5\u00b0(0.14), 51.8\u00b0(0.26), 58.7\u00b0(0.24), 65.1\u00b0(0.08), 72.5\u00b0(0.08), 74.2\u00b0(0.08), 76.7\u00b0(0.11), 83.3\u00b0(0.1), 85.8\u00b0(0.1), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38932", "output": "2.83 4.85 6.17\n90 90 90\nMg 0.000 0.750 0.118\nMg 0.000 0.250 0.882\nU 0.500 0.250 0.409\nU 0.500 0.750 0.591"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSrI3.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.05), 18.6\u00b0(0.05), 24.4\u00b0(0.28), 24.8\u00b0(0.61), 25.5\u00b0(0.69), 26.5\u00b0(0.71), 27.4\u00b0(0.1), 29.5\u00b0(1.0), 35.6\u00b0(0.16), 37.8\u00b0(0.64), 39.3\u00b0(0.09), 41.4\u00b0(0.15), 44.1\u00b0(0.06), 45.5\u00b0(0.3), 48.6\u00b0(0.12), 49.5\u00b0(0.06), 51.6\u00b0(0.11), 54.6\u00b0(0.23), 61.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170251", "output": "4.76 8.09 12.13\n90 90 107\nRb 0.750 0.500 0.250\nRb 0.250 0.500 0.750\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nI 0.359 0.719 0.056\nI 0.641 0.281 0.944\nI 0.641 0.281 0.556\nI 0.359 0.719 0.444\nI 0.072 0.145 0.250\nI 0.928 0.855 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NiTeO6.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.13), 27.9\u00b0(0.36), 30.5\u00b0(1.0), 35.8\u00b0(0.18), 38.8\u00b0(0.13), 41.8\u00b0(0.23), 43.6\u00b0(0.11), 47.7\u00b0(0.16), 54.3\u00b0(0.17), 63.6\u00b0(0.16), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163990", "output": "10.19 10.19 10.19\n33 33 33\nBa 0.715 0.715 0.715\nBa 0.285 0.285 0.285\nBa 0.875 0.875 0.875\nBa 0.125 0.125 0.125\nNi 0.594 0.594 0.594\nNi 0.406 0.406 0.406\nTe 0.500 0.500 0.500\nTe 0.000 0.000 -0.000\nO 0.197 0.197 0.726\nO 0.197 0.726 0.197\nO 0.726 0.197 0.197\nO 0.274 0.803 0.803\nO 0.803 0.803 0.274\nO 0.803 0.274 0.803\nO 0.388 0.388 0.848\nO 0.388 0.848 0.388\nO 0.612 0.152 0.612\nO 0.612 0.612 0.152\nO 0.152 0.612 0.612\nO 0.848 0.388 0.388"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiCeBr6.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.21), 16.1\u00b0(0.55), 26.8\u00b0(0.09), 28.0\u00b0(0.68), 32.5\u00b0(1.0), 46.6\u00b0(0.71), 55.3\u00b0(0.09), 58.0\u00b0(0.21), 68.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102059", "output": "7.80 7.80 7.80\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nBr 0.260 0.260 0.740\nBr 0.260 0.740 0.740\nBr 0.740 0.740 0.260\nBr 0.260 0.740 0.260\nBr 0.740 0.260 0.740\nBr 0.740 0.260 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe2S2.\nThe XRD pattern shows main peaks at: 2.4\u00b0(1.0), 4.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28624", "output": "3.41 3.41 36.38\n90 90 120\nTe 0.333 0.667 0.331\nTe 0.333 0.667 0.710\nTe 0.333 0.667 0.227\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.658\nW 0.667 0.333 0.279\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.514\nS 0.667 0.333 0.055\nS 0.667 0.333 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Si.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.31), 29.9\u00b0(1.0), 34.1\u00b0(0.91), 37.8\u00b0(0.07), 40.3\u00b0(0.11), 47.9\u00b0(0.26), 50.1\u00b0(0.3), 56.5\u00b0(0.14), 58.5\u00b0(0.24), 59.5\u00b0(0.14), 62.0\u00b0(0.15), 64.5\u00b0(0.08), 71.9\u00b0(0.07), 81.4\u00b0(0.12), 83.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123248", "output": "3.64 3.64 9.52\n90 90 120\nEr 0.333 0.667 0.199\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.801\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe5.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 25.8\u00b0(0.29), 34.4\u00b0(0.9), 39.4\u00b0(0.37), 45.8\u00b0(0.25), 47.7\u00b0(0.54), 53.3\u00b0(0.15), 58.2\u00b0(0.15), 62.0\u00b0(0.12), 68.3\u00b0(0.25), 72.6\u00b0(0.13), 77.4\u00b0(0.12), 85.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16463", "output": "4.57 4.57 3.46\n90 90 120\nZr 0.000 0.000 0.000\nBe 0.333 0.667 0.000\nBe 0.667 0.333 0.000\nBe -0.000 0.500 0.500\nBe 0.500 0.500 0.500\nBe 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdIr2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.15), 32.9\u00b0(0.19), 38.8\u00b0(1.0), 40.6\u00b0(0.5), 47.2\u00b0(0.09), 62.7\u00b0(0.33), 69.0\u00b0(0.3), 83.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19880", "output": "5.44 5.44 5.44\n60 60 60\nNd 0.125 0.125 0.125\nNd 0.875 0.875 0.875\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3Cl.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.09), 37.0\u00b0(0.69), 38.1\u00b0(1.0), 43.0\u00b0(0.42), 43.9\u00b0(0.64), 58.0\u00b0(0.12), 58.8\u00b0(0.1), 61.0\u00b0(0.11), 63.2\u00b0(0.14), 65.3\u00b0(0.12), 66.7\u00b0(0.13), 71.5\u00b0(0.18), 79.5\u00b0(0.09), 82.7\u00b0(0.09), 85.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179881", "output": "4.97 4.97 3.11\n102 102 115\nTi 0.732 0.127 0.501\nTi 0.127 0.732 0.501\nTi 0.523 0.523 0.896\nCl 0.128 0.128 0.113"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTmPd2.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 52.9\u00b0(0.18), 66.1\u00b0(0.35), 78.1\u00b0(0.11), 89.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110803", "output": "4.90 4.90 4.90\n60 60 60\nHo 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBiW2O8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.21), 27.7\u00b0(1.0), 30.0\u00b0(0.54), 30.3\u00b0(0.46), 32.6\u00b0(0.23), 34.0\u00b0(0.4), 38.2\u00b0(0.09), 45.6\u00b0(0.19), 46.8\u00b0(0.06), 48.0\u00b0(0.26), 51.9\u00b0(0.13), 55.7\u00b0(0.25), 56.4\u00b0(0.07), 57.0\u00b0(0.08), 60.0\u00b0(0.11), 71.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141664", "output": "5.30 5.50 6.32\n116 108 89\nY 0.525 0.277 0.900\nBi 0.025 0.777 0.900\nW 0.276 0.583 0.400\nW 0.774 0.971 0.401\nO 0.290 0.242 0.145\nO 0.275 0.486 0.649\nO 0.419 0.724 0.181\nO 0.139 0.956 0.615\nO 0.775 0.068 0.152\nO 0.760 0.312 0.656\nO 0.631 0.830 0.619\nO 0.911 0.597 0.186"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CdPd.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.1), 25.6\u00b0(0.21), 30.1\u00b0(1.0), 31.4\u00b0(0.44), 36.5\u00b0(0.07), 45.1\u00b0(0.09), 48.0\u00b0(0.35), 52.5\u00b0(0.33), 61.7\u00b0(0.13), 62.5\u00b0(0.2), 73.9\u00b0(0.21), 77.5\u00b0(0.05), 85.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63923", "output": "6.97 6.97 6.97\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nCd 0.250 0.250 0.250\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Se.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.73), 31.4\u00b0(0.8), 38.4\u00b0(1.0), 43.8\u00b0(0.1), 54.9\u00b0(0.33), 56.0\u00b0(0.16), 60.6\u00b0(0.23), 65.6\u00b0(0.1), 69.9\u00b0(0.17), 73.6\u00b0(0.14), 76.8\u00b0(0.13), 82.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185527", "output": "5.69 5.69 4.14\n90 90 120\nSr 0.333 0.667 -0.000\nSr 0.667 0.333 0.000\nSe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2BiN.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.05), 21.4\u00b0(0.09), 27.0\u00b0(0.28), 28.8\u00b0(0.72), 29.3\u00b0(0.48), 33.5\u00b0(1.0), 35.1\u00b0(0.09), 38.6\u00b0(0.61), 40.3\u00b0(0.12), 48.4\u00b0(0.06), 49.2\u00b0(0.49), 53.2\u00b0(0.06), 55.8\u00b0(0.2), 57.6\u00b0(0.28), 63.0\u00b0(0.05), 64.2\u00b0(0.23), 66.6\u00b0(0.27), 71.0\u00b0(0.05), 82.8\u00b0(0.07), 84.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91733", "output": "4.66 4.66 9.16\n90 90 90\nCe 0.750 0.250 0.000\nCe 0.250 0.750 0.000\nCe 0.750 0.750 0.669\nCe 0.250 0.250 0.331\nBi 0.750 0.750 0.302\nBi 0.250 0.250 0.698\nN 0.750 0.750 0.911\nN 0.250 0.250 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAlO3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.71), 33.5\u00b0(1.0), 41.2\u00b0(0.44), 48.0\u00b0(0.46), 54.1\u00b0(0.18), 59.7\u00b0(0.39), 70.1\u00b0(0.14), 70.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57720", "output": "5.34 5.34 5.34\n60 60 60\nCe 0.750 0.750 0.750\nCe 0.250 0.250 0.250\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nO 0.292 0.750 0.208\nO 0.750 0.208 0.292\nO 0.208 0.292 0.750\nO 0.708 0.250 0.792\nO 0.792 0.708 0.250\nO 0.250 0.792 0.708"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SnI6.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.11), 15.4\u00b0(0.17), 26.8\u00b0(1.0), 31.0\u00b0(0.92), 44.4\u00b0(0.67), 52.6\u00b0(0.47), 55.1\u00b0(0.21), 64.6\u00b0(0.11), 73.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8659", "output": "8.16 8.16 8.16\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nI 0.749 0.251 0.251\nI 0.749 0.749 0.251\nI 0.251 0.251 0.749\nI 0.749 0.251 0.749\nI 0.251 0.749 0.251\nI 0.251 0.749 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrIn2.\nThe XRD pattern shows main peaks at: 34.7\u00b0(1.0), 40.8\u00b0(0.31), 57.9\u00b0(0.09), 59.1\u00b0(0.1), 70.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23481", "output": "4.42 4.42 14.16\n98 98 90\nZr 0.702 0.952 0.904\nZr 0.452 0.202 0.404\nZr 0.298 0.048 0.096\nZr 0.548 0.798 0.596\nIn 0.876 0.126 0.251\nIn 0.626 0.376 0.751\nIn 0.124 0.874 0.749\nIn 0.374 0.624 0.249\nIn 0.037 0.287 0.574\nIn 0.787 0.537 0.074\nIn 0.963 0.713 0.426\nIn 0.213 0.463 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeCr.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.37), 34.5\u00b0(1.0), 45.1\u00b0(0.32), 46.6\u00b0(0.1), 53.9\u00b0(0.09), 58.0\u00b0(0.22), 66.8\u00b0(0.18), 76.3\u00b0(0.17), 78.6\u00b0(0.08), 83.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69902", "output": "4.02 4.02 3.90\n90 90 119\nY 0.667 0.333 0.333\nBe 0.000 0.000 0.833\nCr 0.333 0.667 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbZnO3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.15), 33.3\u00b0(1.0), 41.1\u00b0(0.16), 47.8\u00b0(0.29), 53.9\u00b0(0.07), 59.5\u00b0(0.39), 69.9\u00b0(0.17), 79.7\u00b0(0.16), 84.4\u00b0(0.05), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101036", "output": "3.81 3.81 3.81\n90 90 90\nYb 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2O3.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 24.4\u00b0(0.43), 36.0\u00b0(0.27), 37.0\u00b0(0.15), 38.1\u00b0(0.46), 43.7\u00b0(0.47), 44.1\u00b0(0.95), 52.4\u00b0(0.09), 63.0\u00b0(0.27), 63.5\u00b0(0.14), 64.7\u00b0(0.37), 81.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119696", "output": "2.88 4.99 7.29\n90 90 90\nLi 0.500 0.500 0.491\nLi -0.000 0.000 0.509\nFe 0.000 0.678 0.177\nFe 0.500 0.822 0.823\nFe 0.500 0.151 0.176\nFe -0.000 0.349 0.824\nO 0.500 0.527 0.008\nO -0.000 0.973 0.992\nO 0.500 0.150 0.682\nO -0.000 0.681 0.674\nO 0.500 0.819 0.326\nO 0.000 0.350 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrI2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.06), 21.0\u00b0(0.08), 22.2\u00b0(0.17), 23.2\u00b0(0.37), 28.9\u00b0(1.0), 30.4\u00b0(0.28), 34.4\u00b0(0.1), 35.6\u00b0(0.39), 36.7\u00b0(0.22), 42.9\u00b0(0.13), 46.5\u00b0(0.11), 47.4\u00b0(0.13), 48.4\u00b0(0.15), 49.4\u00b0(0.09), 52.6\u00b0(0.1), 56.1\u00b0(0.05), 57.7\u00b0(0.1), 61.4\u00b0(0.09), 65.4\u00b0(0.06), 65.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56049", "output": "4.90 8.43 12.34\n90 90 90\nSr 0.250 0.131 0.171\nSr 0.750 0.631 0.329\nSr 0.250 0.369 0.671\nSr 0.750 0.869 0.829\nI 0.250 0.373 0.393\nI 0.250 0.882 0.381\nI 0.750 0.382 0.119\nI 0.250 0.618 0.881\nI 0.250 0.127 0.893\nI 0.750 0.873 0.107\nI 0.750 0.118 0.619\nI 0.750 0.627 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdHO2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.21), 22.1\u00b0(0.13), 23.4\u00b0(0.37), 27.6\u00b0(1.0), 29.6\u00b0(0.67), 32.4\u00b0(0.46), 33.2\u00b0(0.33), 38.0\u00b0(0.2), 40.3\u00b0(0.2), 43.8\u00b0(0.14), 45.1\u00b0(0.18), 47.5\u00b0(0.18), 48.2\u00b0(0.31), 51.4\u00b0(0.39), 53.8\u00b0(0.18), 57.0\u00b0(0.28), 58.7\u00b0(0.1), 66.7\u00b0(0.14), 67.6\u00b0(0.1), 72.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149950", "output": "3.83 4.15 6.57\n66 90 90\nNd 0.250 0.378 0.299\nNd 0.750 0.622 0.701\nH 0.000 0.000 0.000\nH 0.500 0.000 0.000\nO 0.750 0.232 0.519\nO 0.250 0.768 0.481\nO 0.750 0.793 0.031\nO 0.250 0.207 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiAs.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 34.2\u00b0(0.31), 41.2\u00b0(0.49), 41.9\u00b0(0.39), 47.9\u00b0(0.14), 54.5\u00b0(0.43), 60.1\u00b0(0.13), 64.9\u00b0(0.11), 75.0\u00b0(0.09), 75.5\u00b0(0.14), 76.9\u00b0(0.07), 85.1\u00b0(0.12), 86.5\u00b0(0.12), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137203", "output": "4.39 4.39 2.62\n90 90 120\nSi 0.333 0.667 0.000\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2Ga2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.14), 24.7\u00b0(0.37), 27.8\u00b0(0.47), 28.7\u00b0(1.0), 35.3\u00b0(0.5), 38.3\u00b0(0.07), 40.5\u00b0(0.43), 45.5\u00b0(0.26), 50.7\u00b0(0.19), 54.8\u00b0(0.37), 57.2\u00b0(0.08), 59.3\u00b0(0.24), 66.9\u00b0(0.12), 70.5\u00b0(0.07), 71.3\u00b0(0.06), 74.5\u00b0(0.05), 77.9\u00b0(0.12), 85.2\u00b0(0.08), 88.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155772", "output": "7.16 7.16 7.16\n138 138 60\nBa 0.000 0.000 0.000\nCa 0.750 0.250 0.500\nCa 0.250 0.750 0.500\nGa 0.399 0.399 0.000\nGa 0.601 0.601 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF3.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.26), 22.7\u00b0(1.0), 24.8\u00b0(0.83), 27.3\u00b0(0.56), 33.9\u00b0(0.92), 39.1\u00b0(0.24), 41.3\u00b0(0.41), 42.1\u00b0(0.54), 42.8\u00b0(0.43), 43.4\u00b0(0.32), 45.4\u00b0(0.26), 46.4\u00b0(0.19), 49.2\u00b0(0.24), 50.8\u00b0(0.2), 52.2\u00b0(0.43), 53.3\u00b0(0.15), 56.9\u00b0(0.47), 58.8\u00b0(0.22), 64.0\u00b0(0.26), 67.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43437", "output": "4.93 5.27 7.82\n90 90 90\nLi 0.000 0.500 0.000\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.000 0.000\nFe 0.043 0.924 0.750\nFe 0.457 0.424 0.750\nFe 0.543 0.576 0.250\nFe 0.957 0.076 0.250\nF 0.802 0.798 0.084\nF 0.698 0.298 0.416\nF 0.698 0.298 0.084\nF 0.663 0.075 0.750\nF 0.337 0.925 0.250\nF 0.198 0.202 0.584\nF 0.302 0.702 0.916\nF 0.198 0.202 0.916\nF 0.802 0.798 0.416\nF 0.163 0.425 0.250\nF 0.302 0.702 0.584\nF 0.837 0.575 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PbO3.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.14), 19.9\u00b0(1.0), 22.0\u00b0(0.28), 25.7\u00b0(0.63), 30.2\u00b0(0.14), 34.5\u00b0(0.26), 35.1\u00b0(0.22), 38.8\u00b0(0.21), 40.4\u00b0(0.21), 40.9\u00b0(0.37), 42.4\u00b0(0.12), 45.6\u00b0(0.13), 49.1\u00b0(0.11), 52.0\u00b0(0.16), 54.6\u00b0(0.07), 55.1\u00b0(0.06), 56.9\u00b0(0.11), 58.4\u00b0(0.13), 59.2\u00b0(0.25), 60.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12429", "output": "5.41 5.41 5.50\n99 99 120\nLi 0.257 0.743 0.750\nLi 0.743 0.257 0.250\nLi 0.582 0.418 0.750\nLi 0.418 0.582 0.250\nPb 0.089 0.911 0.250\nPb 0.911 0.089 0.750\nO 0.000 0.500 -0.000\nO 0.500 -0.000 0.500\nO 0.673 0.834 0.993\nO 0.166 0.327 0.507\nO 0.327 0.166 0.007\nO 0.834 0.673 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2MgSe4.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.54), 25.0\u00b0(0.5), 30.3\u00b0(1.0), 43.4\u00b0(0.83), 53.8\u00b0(0.26), 63.0\u00b0(0.14), 71.5\u00b0(0.17), 79.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124149", "output": "8.35 8.35 8.35\n60 60 60\nSm 0.625 0.125 0.625\nSm 0.625 0.625 0.125\nSm 0.125 0.625 0.625\nSm 0.625 0.625 0.625\nMg 0.000 0.000 0.000\nMg 0.250 0.250 0.250\nSe 0.378 0.378 0.378\nSe 0.866 0.378 0.378\nSe 0.378 0.866 0.378\nSe 0.378 0.378 0.866\nSe 0.872 0.872 0.384\nSe 0.872 0.384 0.872\nSe 0.384 0.872 0.872\nSe 0.872 0.872 0.872"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbU3.\nThe XRD pattern shows main peaks at: 34.2\u00b0(0.44), 34.9\u00b0(1.0), 38.5\u00b0(0.42), 49.6\u00b0(0.32), 59.2\u00b0(0.22), 62.5\u00b0(0.16), 63.6\u00b0(0.06), 65.0\u00b0(0.09), 73.7\u00b0(0.1), 74.7\u00b0(0.22), 81.2\u00b0(0.1), 83.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123534", "output": "2.92 5.94 5.15\n90 90 90\nTb 0.000 0.108 0.750\nU 0.500 0.409 0.250\nU 0.500 0.607 0.750\nU 0.000 0.876 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaBe2Co.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 28.1\u00b0(0.15), 40.1\u00b0(0.93), 47.4\u00b0(0.5), 58.0\u00b0(0.14), 63.8\u00b0(0.21), 65.7\u00b0(0.06), 72.9\u00b0(0.31), 78.1\u00b0(0.15), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74263", "output": "4.49 4.49 4.49\n119 119 90\nLa 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Sn.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 35.7\u00b0(0.5), 51.4\u00b0(0.36), 61.1\u00b0(0.42), 64.2\u00b0(0.11), 75.6\u00b0(0.05), 83.9\u00b0(0.16), 86.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7841", "output": "5.03 5.03 5.03\n90 90 90\nLa 0.500 0.500 0.000\nLa 0.500 0.000 0.500\nLa 0.000 0.500 0.500\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2CoGe2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.16), 25.6\u00b0(0.1), 27.2\u00b0(0.26), 33.8\u00b0(0.67), 34.1\u00b0(0.55), 34.5\u00b0(1.0), 34.9\u00b0(0.39), 37.8\u00b0(0.39), 39.4\u00b0(0.12), 40.2\u00b0(0.26), 41.5\u00b0(0.63), 43.6\u00b0(0.51), 50.9\u00b0(0.08), 56.6\u00b0(0.15), 57.0\u00b0(0.19), 60.8\u00b0(0.24), 61.8\u00b0(0.09), 67.6\u00b0(0.24), 74.2\u00b0(0.09), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150751", "output": "5.55 5.55 10.10\n64 64 43\nEr 0.811 0.811 0.116\nEr 0.189 0.189 0.884\nEr 0.994 0.994 0.333\nEr 0.006 0.006 0.667\nCo 0.726 0.726 0.658\nCo 0.274 0.274 0.342\nGe 0.517 0.517 0.122\nGe 0.483 0.483 0.878\nGe 0.657 0.657 0.439\nGe 0.343 0.343 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Fe.\nThe XRD pattern shows main peaks at: 40.0\u00b0(1.0), 57.9\u00b0(0.16), 72.7\u00b0(0.31), 86.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37149", "output": "4.51 4.51 4.51\n60 60 60\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nNb 0.500 0.500 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSb.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.7), 34.1\u00b0(1.0), 43.9\u00b0(0.25), 53.9\u00b0(0.07), 56.7\u00b0(0.48), 63.2\u00b0(0.16), 63.8\u00b0(0.08), 71.9\u00b0(0.12), 72.4\u00b0(0.12), 74.4\u00b0(0.1), 88.2\u00b0(0.07), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4334", "output": "4.13 4.13 3.40\n90 90 90\nNd 0.500 0.500 0.000\nSb 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTaBe2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 37.7\u00b0(0.96), 40.3\u00b0(0.15), 45.6\u00b0(0.22), 52.4\u00b0(0.26), 56.4\u00b0(0.1), 60.6\u00b0(0.17), 62.5\u00b0(0.17), 66.4\u00b0(0.07), 71.6\u00b0(0.12), 75.3\u00b0(0.09), 79.0\u00b0(0.21), 80.7\u00b0(0.08), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74234", "output": "5.28 5.28 5.28\n135 135 64\nLa 0.500 0.500 0.000\nTa 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PmGe.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.22), 27.2\u00b0(1.0), 38.8\u00b0(0.87), 45.9\u00b0(0.11), 48.1\u00b0(0.25), 56.1\u00b0(0.16), 63.4\u00b0(0.35), 70.3\u00b0(0.32), 83.4\u00b0(0.09), 89.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37792", "output": "4.64 4.64 4.64\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nPm 0.750 0.750 0.750\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2BeMo.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.55), 34.5\u00b0(0.34), 41.0\u00b0(1.0), 43.5\u00b0(0.44), 48.9\u00b0(0.12), 55.3\u00b0(0.1), 56.7\u00b0(0.17), 60.0\u00b0(0.06), 63.2\u00b0(0.13), 72.9\u00b0(0.16), 76.9\u00b0(0.07), 78.1\u00b0(0.29), 88.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187198", "output": "3.32 4.16 4.16\n90 90 90\nBe 0.500 0.000 -0.000\nMo 0.500 0.500 0.500\nTi 0.000 0.000 0.500\nTi 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPO4.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.82), 20.1\u00b0(1.0), 25.4\u00b0(0.28), 29.0\u00b0(0.36), 29.5\u00b0(0.88), 31.3\u00b0(0.82), 37.8\u00b0(0.28), 41.8\u00b0(0.65), 47.1\u00b0(0.21), 48.7\u00b0(0.52), 52.0\u00b0(0.26), 53.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145124", "output": "7.00 7.00 6.48\n90 90 120\nBi 0.477 0.000 0.833\nBi 0.523 0.523 0.500\nBi 0.000 0.477 0.167\nP 0.441 0.000 0.333\nP 0.559 0.559 0.000\nP 0.000 0.441 0.667\nO 0.497 0.370 0.842\nO 0.127 0.630 0.825\nO 0.370 0.497 0.158\nO 0.503 0.873 0.492\nO 0.393 0.154 0.469\nO 0.154 0.393 0.531\nO 0.761 0.607 0.135\nO 0.873 0.503 0.508\nO 0.607 0.761 0.865\nO 0.239 0.846 0.198\nO 0.846 0.239 0.802\nO 0.630 0.127 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3V4Fe2.\nThe XRD pattern shows main peaks at: 35.1\u00b0(0.72), 35.8\u00b0(0.45), 41.1\u00b0(1.0), 41.4\u00b0(0.54), 41.7\u00b0(0.61), 42.2\u00b0(0.51), 42.7\u00b0(0.22), 43.1\u00b0(0.18), 43.5\u00b0(0.16), 44.2\u00b0(0.17), 62.5\u00b0(0.1), 63.2\u00b0(0.08), 63.8\u00b0(0.1), 66.8\u00b0(0.2), 67.5\u00b0(0.14), 68.5\u00b0(0.05), 74.1\u00b0(0.14), 75.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170033", "output": "5.02 5.12 12.49\n90 88 119\nZr 0.329 0.658 0.920\nZr 0.014 0.010 0.245\nZr 0.668 0.333 0.582\nZr 0.332 0.667 0.668\nZr 0.986 0.990 0.005\nZr 0.671 0.342 0.330\nV 0.171 0.343 0.456\nV 0.829 0.657 0.794\nV 0.346 0.680 0.284\nV -0.000 -0.000 0.625\nV 0.654 0.320 0.966\nV -0.000 0.500 0.125\nV 0.671 0.839 0.456\nV 0.329 0.161 0.794\nFe 0.500 0.500 0.125\nFe 0.170 0.838 0.456\nFe 0.830 0.162 0.794\nFe 0.500 -0.000 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCl4O.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.48), 26.1\u00b0(0.71), 34.2\u00b0(0.78), 34.7\u00b0(1.0), 40.9\u00b0(0.06), 44.3\u00b0(0.05), 46.8\u00b0(0.2), 48.4\u00b0(0.19), 49.8\u00b0(0.31), 52.1\u00b0(0.23), 60.9\u00b0(0.31), 61.8\u00b0(0.14), 66.4\u00b0(0.12), 72.0\u00b0(0.19), 73.2\u00b0(0.07), 81.1\u00b0(0.05), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134574", "output": "6.08 6.08 6.08\n95 95 143\nTi 0.078 0.078 0.000\nCl 0.154 0.782 0.825\nCl -0.043 0.330 0.175\nCl 0.330 0.154 0.372\nCl 0.782 -0.043 0.628\nO 0.559 0.559 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YVF5.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.18), 21.3\u00b0(1.0), 24.0\u00b0(0.19), 25.1\u00b0(0.98), 26.0\u00b0(0.7), 33.2\u00b0(0.19), 33.9\u00b0(0.21), 41.0\u00b0(0.12), 43.4\u00b0(0.3), 43.7\u00b0(0.29), 45.4\u00b0(0.36), 49.1\u00b0(0.18), 50.8\u00b0(0.33), 51.3\u00b0(0.2), 53.5\u00b0(0.09), 63.3\u00b0(0.17), 64.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8386", "output": "4.14 5.78 5.78\n72 69 69\nY 0.500 0.500 0.500\nV 0.000 0.000 0.000\nF 0.500 0.822 0.178\nF 0.500 0.178 0.822\nF 0.761 0.239 0.239\nF 0.239 0.761 0.761\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W.\nThe XRD pattern shows main peaks at: 38.6\u00b0(1.0), 44.9\u00b0(0.51), 65.4\u00b0(0.33), 78.6\u00b0(0.4), 82.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25351", "output": "2.85 2.85 2.85\n60 60 60\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2MoOs.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.12), 29.4\u00b0(0.26), 32.9\u00b0(0.08), 42.0\u00b0(1.0), 52.1\u00b0(0.09), 61.0\u00b0(0.12), 69.1\u00b0(0.08), 76.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190037", "output": "3.04 3.04 6.10\n90 90 90\nMo 0.500 0.500 -0.000\nOs 0.500 0.500 0.500\nV -0.000 0.000 0.753\nV 0.000 -0.000 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2V3F8.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.2), 18.0\u00b0(1.0), 20.4\u00b0(0.22), 29.3\u00b0(0.11), 35.4\u00b0(0.67), 45.5\u00b0(0.6), 55.3\u00b0(0.22), 59.4\u00b0(0.29), 60.8\u00b0(0.07), 62.6\u00b0(0.15), 71.1\u00b0(0.07), 73.0\u00b0(0.12), 77.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43932", "output": "6.22 6.10 6.22\n120 60 120\nLi 0.120 0.361 0.120\nLi 0.880 0.639 0.880\nV -0.000 0.000 0.500\nV 0.500 0.000 0.000\nV 0.500 0.000 0.500\nF 0.095 0.776 0.095\nF 0.095 0.776 0.586\nF 0.586 0.776 0.095\nF 0.597 0.790 0.597\nF 0.403 0.210 0.403\nF 0.414 0.224 0.905\nF 0.905 0.224 0.414\nF 0.905 0.224 0.905"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThSi2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.2), 24.7\u00b0(0.58), 32.8\u00b0(1.0), 43.4\u00b0(0.39), 48.9\u00b0(0.14), 50.6\u00b0(0.27), 55.5\u00b0(0.23), 63.1\u00b0(0.2), 68.8\u00b0(0.15), 73.0\u00b0(0.3), 85.0\u00b0(0.09), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15816", "output": "4.17 4.17 4.17\n90 90 120\nTh 0.000 0.000 0.000\nSi 0.667 0.333 0.500\nSi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeO2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 37.3\u00b0(0.38), 38.9\u00b0(0.13), 45.1\u00b0(0.72), 49.3\u00b0(0.13), 59.4\u00b0(0.14), 65.2\u00b0(0.2), 66.1\u00b0(0.2), 69.4\u00b0(0.14), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7901", "output": "4.98 4.98 4.98\n33 33 33\nLi 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nO 0.241 0.241 0.241\nO 0.759 0.759 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn3FeO8.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 36.8\u00b0(0.42), 38.5\u00b0(0.09), 44.8\u00b0(0.63), 65.0\u00b0(0.18), 65.4\u00b0(0.18), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119365", "output": "5.71 5.71 5.71\n60 60 60\nLi 0.124 0.124 0.124\nLi 0.876 0.876 0.876\nMn 0.500 -0.000 0.500\nMn 0.500 0.500 -0.000\nMn 0.000 0.500 0.500\nFe 0.500 0.500 0.500\nO 0.261 0.261 0.261\nO 0.712 0.262 0.262\nO 0.262 0.262 0.712\nO 0.262 0.712 0.262\nO 0.738 0.288 0.738\nO 0.738 0.738 0.288\nO 0.288 0.738 0.738\nO 0.739 0.739 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFe3Si4.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.25), 34.3\u00b0(0.19), 39.8\u00b0(0.09), 44.6\u00b0(1.0), 48.9\u00b0(0.18), 49.3\u00b0(0.59), 78.5\u00b0(0.11), 79.3\u00b0(0.19), 85.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109663", "output": "4.53 4.53 4.53\n89 89 89\nV 0.635 0.635 0.635\nFe 0.137 0.372 0.854\nFe 0.372 0.854 0.137\nFe 0.854 0.137 0.372\nSi 0.332 0.332 0.332\nSi 0.857 0.661 0.152\nSi 0.661 0.152 0.857\nSi 0.152 0.857 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiPb.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.12), 22.1\u00b0(0.29), 31.5\u00b0(1.0), 37.1\u00b0(0.07), 38.8\u00b0(0.09), 45.2\u00b0(0.17), 50.8\u00b0(0.13), 56.1\u00b0(0.4), 65.8\u00b0(0.12), 70.3\u00b0(0.07), 74.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66442", "output": "5.68 5.68 5.68\n60 60 60\nBa 0.750 0.750 0.750\nBi 0.000 0.000 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAs.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 41.0\u00b0(0.79), 49.6\u00b0(0.47), 53.5\u00b0(0.22), 60.1\u00b0(0.15), 60.8\u00b0(0.07), 66.2\u00b0(0.17), 75.9\u00b0(0.08), 81.5\u00b0(0.13), 82.1\u00b0(0.19), 85.2\u00b0(0.06), 87.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191481", "output": "3.68 6.10 6.37\n90 90 90\nAs 0.259 0.250 0.583\nAs 0.759 0.750 0.417\nAs 0.759 0.250 0.083\nAs 0.259 0.750 0.917\nTi 0.259 1.000 0.250\nTi 0.759 0.000 0.750\nTi 0.759 0.500 0.750\nTi 0.259 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLi2Sn2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.27), 20.7\u00b0(0.37), 27.6\u00b0(1.0), 29.2\u00b0(0.91), 31.2\u00b0(0.27), 39.4\u00b0(0.46), 40.4\u00b0(0.19), 41.6\u00b0(0.64), 42.1\u00b0(0.08), 44.9\u00b0(0.11), 49.7\u00b0(0.43), 56.9\u00b0(0.17), 58.6\u00b0(0.49), 64.3\u00b0(0.19), 65.2\u00b0(0.11), 67.2\u00b0(0.15), 72.9\u00b0(0.13), 74.1\u00b0(0.13), 78.9\u00b0(0.12), 86.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155632", "output": "6.97 6.97 6.97\n141 141 55\nSr 0.000 0.000 0.000\nLi 0.750 0.250 0.500\nLi 0.250 0.750 0.500\nSn 0.386 0.386 0.000\nSn 0.614 0.614 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Np2InNi2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.08), 27.5\u00b0(0.34), 29.7\u00b0(0.13), 34.6\u00b0(0.34), 36.8\u00b0(1.0), 39.3\u00b0(0.36), 49.1\u00b0(0.13), 52.0\u00b0(0.11), 53.6\u00b0(0.08), 57.2\u00b0(0.09), 58.0\u00b0(0.19), 59.5\u00b0(0.17), 64.6\u00b0(0.16), 70.9\u00b0(0.06), 74.3\u00b0(0.07), 75.0\u00b0(0.13), 75.6\u00b0(0.06), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14305", "output": "7.25 7.25 3.71\n90 90 90\nNp 0.333 0.833 0.500\nNp 0.833 0.667 0.500\nNp 0.167 0.333 0.500\nNp 0.667 0.167 0.500\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nNi 0.371 0.129 0.000\nNi 0.871 0.371 0.000\nNi 0.129 0.629 0.000\nNi 0.629 0.871 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th5C4.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 33.4\u00b0(0.79), 48.2\u00b0(0.3), 57.1\u00b0(0.24), 59.9\u00b0(0.15), 78.0\u00b0(0.13), 80.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173804", "output": "3.78 3.78 15.76\n96 83 120\nTh 0.401 0.599 0.796\nTh 0.199 0.801 0.404\nTh 0.800 0.200 0.600\nTh 0.003 0.997 0.990\nTh 0.597 0.403 0.210\nC 0.903 0.097 0.292\nC 0.501 0.499 0.498\nC 0.099 0.901 0.702\nC 0.697 0.303 0.908"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SbS3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.11), 26.9\u00b0(1.0), 28.5\u00b0(0.27), 31.6\u00b0(0.97), 33.1\u00b0(0.61), 35.8\u00b0(0.36), 43.1\u00b0(0.25), 46.4\u00b0(0.26), 55.4\u00b0(0.24), 59.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9605", "output": "6.99 6.99 6.99\n101 101 101\nAg 0.421 0.749 0.938\nAg 0.938 0.421 0.749\nAg 0.921 0.438 0.249\nAg 0.438 0.249 0.921\nAg 0.749 0.938 0.421\nAg 0.249 0.921 0.438\nSb 0.510 0.510 0.510\nSb 0.010 0.010 0.010\nS 0.097 0.763 0.747\nS 0.763 0.747 0.097\nS 0.263 0.597 0.247\nS 0.597 0.247 0.263\nS 0.747 0.097 0.763\nS 0.247 0.263 0.597"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBr3.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.06), 26.8\u00b0(0.49), 27.6\u00b0(0.06), 29.1\u00b0(0.61), 29.9\u00b0(0.57), 33.0\u00b0(1.0), 38.8\u00b0(0.17), 40.5\u00b0(0.35), 45.9\u00b0(0.27), 47.4\u00b0(0.16), 52.5\u00b0(0.06), 53.9\u00b0(0.15), 55.1\u00b0(0.22), 57.1\u00b0(0.18), 62.0\u00b0(0.07), 64.1\u00b0(0.18), 68.8\u00b0(0.07), 81.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125218", "output": "3.55 3.55 10.00\n89 89 114\nMg 0.250 0.250 0.125\nBr 0.250 0.250 0.625\nBr 0.750 0.750 0.298\nBr 0.750 0.750 0.952"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PBr.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.7), 11.9\u00b0(1.0), 14.6\u00b0(0.93), 16.9\u00b0(0.51), 18.9\u00b0(0.51), 20.6\u00b0(0.13), 24.0\u00b0(0.26), 25.5\u00b0(0.24), 26.9\u00b0(0.31), 28.2\u00b0(0.38), 30.6\u00b0(0.08), 31.9\u00b0(0.09), 35.3\u00b0(0.11), 36.0\u00b0(0.12), 37.3\u00b0(0.14), 38.4\u00b0(0.12), 39.4\u00b0(0.15), 43.8\u00b0(0.15), 44.9\u00b0(0.09), 51.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117837", "output": "7.41 7.41 10.58\n90 90 90\nP 0.000 0.000 0.111\nBr 0.000 0.000 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2SiRu.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.61), 24.6\u00b0(0.22), 26.6\u00b0(0.77), 39.1\u00b0(1.0), 40.1\u00b0(0.1), 43.4\u00b0(0.73), 48.1\u00b0(0.36), 51.6\u00b0(0.12), 57.2\u00b0(0.07), 59.8\u00b0(0.3), 60.6\u00b0(0.18), 76.7\u00b0(0.28), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189343", "output": "4.17 4.17 8.99\n90 90 120\nRu 0.333 0.667 0.250\nRu 0.667 0.333 0.750\nSi 0.000 -0.000 0.250\nSi 0.000 -0.000 0.750\nMg 0.667 0.333 0.418\nMg 0.333 0.667 0.918\nMg 0.333 0.667 0.582\nMg 0.667 0.333 0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce4GeS3.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.51), 30.8\u00b0(1.0), 44.1\u00b0(0.74), 52.2\u00b0(0.24), 54.7\u00b0(0.2), 64.1\u00b0(0.08), 72.8\u00b0(0.21), 81.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170862", "output": "8.22 10.87 7.12\n29 54 40\nCe 0.000 -0.000 0.000\nCe 0.500 -0.000 0.000\nCe 0.246 0.500 0.008\nCe 0.754 0.500 0.992\nGe 0.500 0.500 0.500\nS 0.000 0.500 0.500\nS 0.250 0.000 0.500\nS 0.750 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPd3.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 42.1\u00b0(0.52), 61.0\u00b0(0.32), 73.1\u00b0(0.39), 76.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126509", "output": "4.29 4.29 4.29\n90 90 90\nRb 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3Sn2S2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.26), 23.3\u00b0(0.3), 33.2\u00b0(1.0), 39.1\u00b0(0.24), 41.0\u00b0(0.88), 47.7\u00b0(0.81), 52.3\u00b0(0.15), 59.3\u00b0(0.31), 69.7\u00b0(0.3), 84.2\u00b0(0.25), 88.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94988", "output": "5.39 5.39 5.39\n60 60 60\nCo 0.000 0.500 0.000\nCo 0.500 -0.000 0.000\nCo -0.000 0.000 0.500\nSn 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nS 0.719 0.719 0.719\nS 0.281 0.281 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VF4.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 25.0\u00b0(0.95), 31.1\u00b0(0.6), 32.2\u00b0(0.15), 41.8\u00b0(0.21), 42.2\u00b0(0.45), 43.2\u00b0(0.07), 45.0\u00b0(0.17), 51.3\u00b0(0.09), 53.2\u00b0(0.1), 54.9\u00b0(0.32), 56.7\u00b0(0.09), 62.7\u00b0(0.1), 64.8\u00b0(0.12), 65.6\u00b0(0.08), 66.5\u00b0(0.18), 67.3\u00b0(0.09), 74.7\u00b0(0.08), 83.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30287", "output": "4.63 5.57 4.89\n90 90 90\nV 0.997 0.497 -0.000\nV 0.497 0.997 0.000\nF 0.204 0.497 0.699\nF 0.247 0.747 0.146\nF 0.247 0.247 0.146\nF 0.289 0.997 0.699\nF 0.704 0.997 0.301\nF 0.747 0.247 0.854\nF 0.747 0.747 0.854\nF 0.789 0.497 0.301"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd4HgSe5.\nThe XRD pattern shows main peaks at: 2.5\u00b0(0.49), 23.5\u00b0(1.0), 26.6\u00b0(0.95), 41.2\u00b0(0.96), 48.0\u00b0(0.15), 49.7\u00b0(0.17), 75.1\u00b0(0.15), 89.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140458", "output": "4.38 4.38 35.87\n90 90 120\nCd 0.000 0.000 0.102\nCd 0.000 0.000 0.301\nCd 0.000 0.000 0.500\nCd 0.000 0.000 0.699\nCd 0.000 0.000 0.900\nCd 0.333 0.667 0.201\nCd 0.333 0.667 0.400\nCd 0.333 0.667 0.599\nHg 0.333 0.667 0.000\nHg 0.333 0.667 0.799\nSe 0.333 0.667 0.723\nSe 0.000 0.000 0.027\nSe 0.000 0.000 0.226\nSe 0.000 0.000 0.425\nSe 0.000 0.000 0.624\nSe 0.000 0.000 0.825\nSe 0.333 0.667 0.126\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.524\nSe 0.333 0.667 0.925"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnB2C8N8.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.43), 15.0\u00b0(0.18), 20.3\u00b0(1.0), 23.7\u00b0(0.59), 28.2\u00b0(0.16), 30.3\u00b0(0.05), 31.4\u00b0(0.68), 33.4\u00b0(0.14), 38.9\u00b0(0.1), 39.8\u00b0(0.18), 41.4\u00b0(0.3), 48.6\u00b0(0.16), 52.5\u00b0(0.13), 53.2\u00b0(0.15), 60.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29576", "output": "7.50 7.50 5.90\n90 90 120\nZn 0.000 0.000 0.500\nB 0.667 0.333 0.132\nB 0.333 0.667 0.868\nC 0.333 0.667 0.137\nC 0.219 0.437 0.776\nC 0.563 0.781 0.776\nC 0.219 0.781 0.776\nC 0.437 0.219 0.224\nC 0.781 0.219 0.224\nC 0.667 0.333 0.863\nC 0.781 0.563 0.224\nN 0.865 0.135 0.293\nN 0.667 0.333 0.667\nN 0.270 0.135 0.293\nN 0.730 0.865 0.707\nN 0.135 0.865 0.707\nN 0.333 0.667 0.333\nN 0.135 0.270 0.707\nN 0.865 0.730 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrPPd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.12), 26.7\u00b0(0.17), 33.2\u00b0(1.0), 42.5\u00b0(0.46), 45.7\u00b0(0.12), 54.9\u00b0(0.22), 64.2\u00b0(0.26), 71.8\u00b0(0.21), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149140", "output": "4.26 4.26 7.94\n90 90 120\nPr 0.000 0.000 0.000\nPr 0.000 0.000 0.500\nP 0.333 0.667 0.750\nP 0.667 0.333 0.250\nPd 0.333 0.667 0.250\nPd 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBF5.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.71), 21.9\u00b0(0.18), 25.7\u00b0(0.88), 26.9\u00b0(1.0), 34.9\u00b0(0.08), 37.6\u00b0(0.43), 38.4\u00b0(0.27), 43.1\u00b0(0.61), 44.7\u00b0(0.13), 46.8\u00b0(0.45), 48.9\u00b0(0.14), 52.9\u00b0(0.11), 54.8\u00b0(0.43), 62.1\u00b0(0.18), 62.6\u00b0(0.14), 63.8\u00b0(0.21), 68.9\u00b0(0.11), 72.7\u00b0(0.09), 75.4\u00b0(0.13), 85.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21548", "output": "6.63 6.63 4.06\n90 90 90\nAg 0.000 0.500 0.809\nAg 0.500 0.000 0.191\nB 0.500 0.500 0.000\nB 0.000 0.000 0.000\nF 0.500 0.000 0.691\nF 0.000 0.500 0.309\nF 0.082 0.155 0.800\nF 0.345 0.582 0.800\nF 0.845 0.082 0.200\nF 0.582 0.655 0.200\nF 0.418 0.345 0.200\nF 0.155 0.918 0.200\nF 0.655 0.418 0.800\nF 0.918 0.845 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2F.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.07), 27.0\u00b0(0.15), 32.0\u00b0(1.0), 41.0\u00b0(0.15), 42.4\u00b0(0.15), 45.9\u00b0(0.42), 52.9\u00b0(0.23), 54.1\u00b0(0.09), 55.7\u00b0(0.06), 63.2\u00b0(0.14), 65.7\u00b0(0.13), 66.8\u00b0(0.06), 74.9\u00b0(0.08), 76.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137847", "output": "2.80 2.79 6.61\n90 90 90\nAl 0.133 0.000 0.715\nAl 0.133 0.000 0.285\nF 0.134 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaSi2W2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.08), 23.8\u00b0(0.25), 31.7\u00b0(0.28), 32.8\u00b0(0.21), 35.8\u00b0(1.0), 45.8\u00b0(0.31), 46.3\u00b0(0.11), 52.2\u00b0(0.06), 56.8\u00b0(0.22), 57.5\u00b0(0.09), 59.2\u00b0(0.19), 66.8\u00b0(0.09), 75.8\u00b0(0.1), 78.1\u00b0(0.22), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156024", "output": "6.30 6.30 6.30\n143 143 52\nPa 0.000 0.000 0.000\nSi 0.395 0.395 0.000\nSi 0.605 0.605 0.000\nW 0.750 0.250 0.500\nW 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAu3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.18), 38.1\u00b0(1.0), 42.3\u00b0(0.38), 48.0\u00b0(0.13), 61.4\u00b0(0.12), 65.9\u00b0(0.2), 74.6\u00b0(0.26), 81.5\u00b0(0.11), 82.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102990", "output": "4.85 4.85 4.85\n127 127 77\nTi 0.000 0.000 0.000\nAu 0.750 0.250 0.500\nAu 0.250 0.750 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH2.\nThe XRD pattern shows main peaks at: 7.4\u00b0(0.67), 9.0\u00b0(0.85), 11.6\u00b0(1.0), 12.7\u00b0(0.43), 14.7\u00b0(0.67), 17.3\u00b0(0.35), 18.0\u00b0(0.19), 19.5\u00b0(0.54), 20.1\u00b0(0.31), 21.4\u00b0(0.46), 23.4\u00b0(0.18), 24.1\u00b0(0.18), 25.1\u00b0(0.31), 25.7\u00b0(0.15), 26.6\u00b0(0.15), 29.6\u00b0(0.31), 30.2\u00b0(0.2), 32.3\u00b0(0.16), 33.6\u00b0(0.15), 36.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135858", "output": "9.88 9.88 11.95\n90 90 90\nBa 0.000 0.000 0.000\nH 0.000 0.000 0.202\nH 0.000 0.000 0.798"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2MnB2Ir5.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.54), 29.9\u00b0(0.54), 30.4\u00b0(1.0), 34.2\u00b0(0.61), 37.2\u00b0(0.36), 38.1\u00b0(0.2), 39.3\u00b0(0.85), 40.9\u00b0(0.25), 42.8\u00b0(0.51), 43.2\u00b0(0.92), 46.4\u00b0(0.63), 49.5\u00b0(0.14), 50.5\u00b0(0.57), 53.4\u00b0(0.29), 63.3\u00b0(0.19), 71.5\u00b0(0.28), 73.9\u00b0(0.14), 77.1\u00b0(0.22), 78.6\u00b0(0.17), 79.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178395", "output": "2.94 9.45 9.45\n90 90 90\nMg 0.000 0.323 0.823\nMg -0.000 0.677 0.177\nMg -0.000 0.177 0.323\nMg 0.000 0.823 0.677\nMn -0.000 0.500 0.500\nMn -0.000 -0.000 0.000\nB -0.000 0.126 0.626\nB 0.000 0.874 0.374\nB 0.000 0.374 0.126\nB -0.000 0.626 0.874\nIr 0.500 -0.000 0.500\nIr 0.500 0.500 0.000\nIr 0.500 0.571 0.713\nIr 0.500 0.429 0.287\nIr 0.500 0.929 0.213\nIr 0.500 0.071 0.787\nIr 0.500 0.713 0.429\nIr 0.500 0.287 0.571\nIr 0.500 0.213 0.071\nIr 0.500 0.787 0.929"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2TcHg.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.15), 26.6\u00b0(0.36), 38.0\u00b0(1.0), 44.9\u00b0(0.08), 47.0\u00b0(0.11), 54.8\u00b0(0.17), 62.0\u00b0(0.14), 68.6\u00b0(0.31), 81.2\u00b0(0.1), 87.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41883", "output": "4.74 4.74 4.74\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nTc 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBC4N4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.35), 23.3\u00b0(1.0), 28.6\u00b0(0.48), 37.2\u00b0(0.24), 40.9\u00b0(0.24), 47.5\u00b0(0.24), 50.6\u00b0(0.18), 53.6\u00b0(0.06), 56.4\u00b0(0.11), 61.8\u00b0(0.07), 64.4\u00b0(0.2), 72.0\u00b0(0.07), 74.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11133", "output": "5.41 5.41 5.41\n90 90 90\nCu 0.500 0.500 0.500\nB 0.000 0.000 0.000\nC 0.831 0.169 0.169\nC 0.831 0.831 0.831\nC 0.169 0.169 0.831\nC 0.169 0.831 0.169\nN 0.707 0.707 0.707\nN 0.707 0.293 0.293\nN 0.293 0.293 0.707\nN 0.293 0.707 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHPt.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.3), 24.9\u00b0(0.1), 29.5\u00b0(0.5), 29.9\u00b0(1.0), 32.9\u00b0(0.4), 33.8\u00b0(0.1), 39.0\u00b0(0.07), 42.5\u00b0(0.77), 44.7\u00b0(0.33), 51.1\u00b0(0.11), 56.9\u00b0(0.16), 60.1\u00b0(0.14), 61.1\u00b0(0.07), 62.2\u00b0(0.11), 65.4\u00b0(0.2), 69.5\u00b0(0.17), 70.3\u00b0(0.16), 71.2\u00b0(0.09), 76.7\u00b0(0.07), 88.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135061", "output": "3.57 5.45 3.03\n90 90 90\nRb 0.500 0.667 0.000\nH 0.500 0.167 0.000\nPt 0.000 0.167 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSb12Os4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.24), 26.7\u00b0(0.31), 29.9\u00b0(1.0), 35.5\u00b0(0.45), 38.1\u00b0(0.1), 42.8\u00b0(0.48), 47.1\u00b0(0.62), 62.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142959", "output": "8.18 8.18 8.18\n109 109 109\nYb 0.000 0.000 0.000\nSb 0.818 0.156 0.662\nSb 0.182 0.844 0.338\nSb 0.494 0.156 0.338\nSb 0.506 0.844 0.662\nSb 0.662 0.818 0.156\nSb 0.338 0.182 0.844\nSb 0.662 0.506 0.844\nSb 0.844 0.338 0.182\nSb 0.156 0.662 0.818\nSb 0.156 0.338 0.494\nSb 0.844 0.662 0.506\nSb 0.338 0.494 0.156\nOs -0.000 0.500 -0.000\nOs 0.500 0.500 0.500\nOs 0.500 0.000 -0.000\nOs 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfScRe4.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.34), 23.8\u00b0(0.06), 33.9\u00b0(0.13), 40.0\u00b0(1.0), 41.9\u00b0(0.58), 48.7\u00b0(0.12), 64.8\u00b0(0.31), 71.4\u00b0(0.3), 86.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187144", "output": "5.28 5.28 5.28\n60 59 59\nSc 0.250 0.250 0.250\nRe 0.625 0.625 0.125\nRe 0.625 0.125 0.625\nRe 0.625 0.625 0.625\nRe 0.125 0.625 0.625\nHf 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFeAg2O4.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.06), 21.6\u00b0(0.18), 25.7\u00b0(0.1), 30.7\u00b0(0.54), 33.8\u00b0(1.0), 40.4\u00b0(0.08), 44.0\u00b0(0.26), 49.5\u00b0(0.08), 56.6\u00b0(0.43), 62.3\u00b0(0.17), 63.9\u00b0(0.06), 71.0\u00b0(0.1), 72.6\u00b0(0.11), 74.3\u00b0(0.09), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155410", "output": "5.39 5.39 5.39\n114 114 99\nK 0.500 0.500 0.000\nFe 0.000 0.000 0.000\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nO 0.678 0.025 0.000\nO 0.025 0.678 -0.000\nO 0.322 0.322 0.346\nO 0.975 0.975 0.654"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2As.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 41.0\u00b0(0.29), 42.4\u00b0(0.28), 49.9\u00b0(0.06), 52.3\u00b0(0.13), 60.4\u00b0(0.11), 67.5\u00b0(0.1), 69.4\u00b0(0.12), 76.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129915", "output": "4.27 4.26 5.49\n90 89 119\nTe 0.333 0.000 0.635\nTe 0.667 0.667 0.031\nAs -0.000 0.333 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCo5N4.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.14), 36.4\u00b0(0.07), 38.8\u00b0(1.0), 40.0\u00b0(0.46), 40.4\u00b0(0.55), 44.5\u00b0(1.0), 50.9\u00b0(0.12), 54.8\u00b0(0.1), 58.1\u00b0(0.57), 63.1\u00b0(0.16), 71.8\u00b0(0.11), 75.7\u00b0(0.12), 77.3\u00b0(0.08), 80.2\u00b0(0.22), 80.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132839", "output": "6.85 5.89 4.51\n90 90 90\nFe 0.750 0.250 0.676\nFe 0.250 0.750 0.324\nCo 0.250 0.250 0.242\nCo 0.750 0.750 0.758\nCo 0.434 0.027 0.748\nCo 0.066 0.473 0.748\nCo 0.066 0.027 0.748\nCo 0.934 0.973 0.252\nCo 0.566 0.973 0.252\nCo 0.934 0.527 0.252\nCo 0.566 0.527 0.252\nCo 0.434 0.473 0.748\nN 0.512 0.250 0.453\nN 0.750 0.026 0.966\nN 0.750 0.474 0.966\nN 0.250 0.974 0.034\nN 0.250 0.526 0.034\nN 0.488 0.750 0.547\nN 0.012 0.750 0.547\nN 0.988 0.250 0.453"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSi3Ir.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.3), 22.9\u00b0(0.8), 29.9\u00b0(0.61), 34.7\u00b0(1.0), 35.2\u00b0(0.46), 36.6\u00b0(0.05), 42.8\u00b0(0.47), 46.8\u00b0(0.11), 48.0\u00b0(0.23), 49.1\u00b0(0.21), 51.3\u00b0(0.22), 56.2\u00b0(0.52), 62.2\u00b0(0.17), 65.0\u00b0(0.17), 69.0\u00b0(0.18), 70.5\u00b0(0.1), 73.2\u00b0(0.19), 88.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92555", "output": "4.22 4.22 5.75\n111 111 90\nY 0.998 0.998 0.996\nSi 0.415 0.415 0.829\nSi 0.764 0.264 0.529\nSi 0.264 0.764 0.529\nIr 0.653 0.653 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl3.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.99), 29.8\u00b0(0.76), 36.8\u00b0(1.0), 42.7\u00b0(0.5), 48.1\u00b0(0.43), 53.0\u00b0(0.35), 62.0\u00b0(0.34), 66.2\u00b0(0.21), 70.3\u00b0(0.15), 74.3\u00b0(0.4), 78.2\u00b0(0.11), 82.1\u00b0(0.1), 85.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125498", "output": "4.23 4.23 4.23\n90 90 90\nEr 0.000 0.000 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2BeBi.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.78), 23.8\u00b0(0.41), 29.5\u00b0(0.43), 31.9\u00b0(0.54), 36.1\u00b0(0.13), 38.3\u00b0(1.0), 42.2\u00b0(0.42), 44.0\u00b0(0.16), 47.3\u00b0(0.12), 49.1\u00b0(0.23), 56.7\u00b0(0.15), 58.0\u00b0(0.18), 61.3\u00b0(0.13), 66.5\u00b0(0.15), 69.4\u00b0(0.07), 70.3\u00b0(0.09), 70.7\u00b0(0.11), 74.6\u00b0(0.28), 81.9\u00b0(0.08), 89.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70877", "output": "3.03 3.03 7.47\n90 90 90\nMn 0.000 0.000 0.073\nMn 0.500 0.500 0.251\nBe 0.000 0.000 0.392\nBi 0.500 0.500 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSiPt.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.15), 24.2\u00b0(0.1), 27.7\u00b0(0.44), 32.0\u00b0(1.0), 37.1\u00b0(0.47), 42.3\u00b0(0.36), 48.3\u00b0(0.22), 57.5\u00b0(0.28), 61.3\u00b0(0.13), 70.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109106", "output": "7.94 7.94 7.94\n148 148 44\nLa 0.580 0.580 -0.000\nLa 0.330 0.830 0.500\nSi 0.999 0.999 -0.000\nSi 0.749 0.249 0.500\nPt 0.167 0.167 -0.000\nPt 0.917 0.417 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPt.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 33.8\u00b0(0.68), 37.4\u00b0(0.83), 39.2\u00b0(0.17), 47.0\u00b0(0.08), 51.3\u00b0(0.31), 52.7\u00b0(0.14), 60.4\u00b0(0.13), 62.8\u00b0(0.38), 71.0\u00b0(0.08), 76.4\u00b0(0.13), 83.1\u00b0(0.17), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126010", "output": "5.31 5.31 2.82\n90 90 120\nRb 0.667 0.333 0.750\nPt 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAl3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.46), 23.5\u00b0(1.0), 26.7\u00b0(0.97), 28.6\u00b0(0.92), 33.5\u00b0(0.39), 37.4\u00b0(0.97), 38.2\u00b0(0.47), 39.6\u00b0(0.94), 44.6\u00b0(0.07), 46.0\u00b0(0.06), 48.4\u00b0(0.42), 50.7\u00b0(0.19), 59.3\u00b0(0.36), 72.7\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57735", "output": "7.93 7.93 7.93\n46 46 46\nTb 0.782 0.782 0.782\nTb 0.218 0.218 0.218\nTb 0.000 0.000 0.000\nAl 0.703 0.703 0.264\nAl 0.703 0.264 0.703\nAl 0.264 0.703 0.703\nAl 0.500 0.500 -0.000\nAl 0.000 0.500 0.500\nAl 0.500 -0.000 0.500\nAl 0.297 0.736 0.297\nAl 0.297 0.297 0.736\nAl 0.736 0.297 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBRh3.\nThe XRD pattern shows main peaks at: 37.7\u00b0(1.0), 43.8\u00b0(0.53), 63.6\u00b0(0.37), 76.3\u00b0(0.38), 80.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62561", "output": "4.14 4.14 4.14\n90 90 90\nZr 0.000 0.000 0.000\nB 0.500 0.500 0.500\nRh 0.500 0.500 0.000\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCo2P2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.48), 33.2\u00b0(0.32), 34.2\u00b0(0.76), 37.2\u00b0(1.0), 47.6\u00b0(0.41), 48.4\u00b0(0.18), 59.3\u00b0(0.19), 60.0\u00b0(0.29), 62.0\u00b0(0.33), 69.7\u00b0(0.17), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15509", "output": "3.82 3.82 6.04\n108 108 89\nPr 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nP 0.644 0.644 0.287\nP 0.356 0.356 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgB2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.52), 34.4\u00b0(0.62), 41.0\u00b0(1.0), 44.1\u00b0(0.15), 57.1\u00b0(0.27), 61.6\u00b0(0.15), 66.1\u00b0(0.15), 72.5\u00b0(0.06), 76.6\u00b0(0.13), 78.9\u00b0(0.2), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16711", "output": "3.01 3.01 4.11\n90 90 120\nAg 0.000 0.000 0.000\nB 0.667 0.333 0.500\nB 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCe3.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 37.1\u00b0(0.5), 53.5\u00b0(0.35), 63.7\u00b0(0.41), 66.9\u00b0(0.12), 79.1\u00b0(0.05), 87.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104626", "output": "4.84 4.84 4.84\n90 90 90\nYb 0.000 0.000 0.000\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAlPt.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.55), 28.3\u00b0(0.07), 33.4\u00b0(0.42), 35.0\u00b0(1.0), 37.1\u00b0(0.13), 40.4\u00b0(0.26), 41.0\u00b0(0.39), 42.6\u00b0(0.16), 45.8\u00b0(0.22), 46.8\u00b0(0.07), 48.6\u00b0(0.08), 49.4\u00b0(0.13), 53.2\u00b0(0.15), 63.1\u00b0(0.15), 66.5\u00b0(0.07), 69.2\u00b0(0.09), 69.8\u00b0(0.08), 70.8\u00b0(0.13), 76.3\u00b0(0.1), 77.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133137", "output": "4.40 6.91 7.77\n90 90 90\nDy 0.250 0.472 0.182\nDy 0.750 0.528 0.818\nDy 0.750 0.028 0.682\nDy 0.250 0.972 0.318\nAl 0.250 0.854 0.935\nAl 0.750 0.146 0.065\nAl 0.750 0.646 0.435\nAl 0.250 0.354 0.565\nPt 0.250 0.728 0.614\nPt 0.750 0.272 0.386\nPt 0.750 0.772 0.114\nPt 0.250 0.228 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCrN2.\nThe XRD pattern shows main peaks at: 37.2\u00b0(0.65), 38.9\u00b0(0.19), 43.8\u00b0(1.0), 62.4\u00b0(0.32), 64.8\u00b0(0.27), 75.0\u00b0(0.08), 76.1\u00b0(0.14), 78.2\u00b0(0.07), 79.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99908", "output": "2.98 2.98 4.94\n72 90 120\nV 0.500 -0.000 0.500\nCr 0.000 0.000 0.000\nN 0.252 0.503 0.245\nN 0.748 0.497 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Te3.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.06), 28.7\u00b0(1.0), 36.9\u00b0(0.57), 44.9\u00b0(0.35), 48.0\u00b0(0.19), 54.1\u00b0(0.17), 59.5\u00b0(0.09), 72.9\u00b0(0.08), 82.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100320", "output": "7.89 7.89 7.89\n52 52 52\nZr 0.500 0.500 0.500\nZr 0.161 0.161 0.161\nZr 0.839 0.839 0.839\nZr 0.000 0.000 0.000\nTe 0.573 0.268 0.924\nTe 0.924 0.573 0.268\nTe 0.268 0.924 0.573\nTe 0.732 0.076 0.427\nTe 0.076 0.427 0.732\nTe 0.427 0.732 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSrCO3F.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.31), 26.8\u00b0(1.0), 33.7\u00b0(0.62), 37.5\u00b0(0.27), 39.1\u00b0(0.15), 42.5\u00b0(0.09), 43.6\u00b0(0.49), 51.3\u00b0(0.37), 52.6\u00b0(0.09), 55.3\u00b0(0.11), 56.2\u00b0(0.19), 60.3\u00b0(0.1), 61.3\u00b0(0.1), 66.4\u00b0(0.08), 70.9\u00b0(0.09), 71.9\u00b0(0.1), 73.2\u00b0(0.12), 77.4\u00b0(0.11), 81.8\u00b0(0.08), 83.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40360", "output": "5.31 5.31 4.80\n90 90 120\nRb 0.333 0.667 0.000\nSr 0.667 0.333 0.500\nC 0.000 0.000 0.500\nO 0.141 0.282 0.500\nO 0.141 0.859 0.500\nO 0.718 0.859 0.500\nF 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAgMo.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.36), 28.1\u00b0(0.09), 40.2\u00b0(1.0), 47.5\u00b0(0.17), 58.1\u00b0(0.16), 63.9\u00b0(0.06), 73.0\u00b0(0.32), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51302", "output": "4.49 4.49 4.49\n60 60 60\nZr 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCuO2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.21), 30.6\u00b0(0.28), 32.6\u00b0(1.0), 37.3\u00b0(0.41), 40.4\u00b0(0.09), 52.4\u00b0(0.27), 55.0\u00b0(0.26), 61.9\u00b0(0.17), 64.3\u00b0(0.18), 65.4\u00b0(0.12), 68.3\u00b0(0.07), 79.4\u00b0(0.07), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8458", "output": "6.15 6.15 6.15\n31 31 31\nIn 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.895 0.895 0.895\nO 0.105 0.105 0.105"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlMoS4.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.91), 21.2\u00b0(0.95), 22.3\u00b0(0.87), 26.0\u00b0(0.14), 30.3\u00b0(0.55), 33.7\u00b0(1.0), 35.4\u00b0(0.51), 40.8\u00b0(0.18), 43.2\u00b0(0.89), 44.5\u00b0(0.64), 45.5\u00b0(0.25), 53.4\u00b0(0.24), 54.6\u00b0(0.68), 56.0\u00b0(0.12), 57.9\u00b0(0.22), 65.8\u00b0(0.26), 71.0\u00b0(0.2), 81.0\u00b0(0.13), 88.5\u00b0(0.13), 89.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135355", "output": "5.79 5.79 3.43\n90 90 92\nAl 0.000 0.000 0.001\nMo 0.500 0.500 0.501\nS 0.299 0.701 0.001\nS 0.803 0.803 0.501\nS 0.701 0.299 0.001\nS 0.197 0.197 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLaZr2.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 46.5\u00b0(0.18), 57.8\u00b0(0.37), 67.9\u00b0(0.11), 77.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79287", "output": "5.52 5.52 5.52\n60 60 60\nSr 0.500 0.500 0.500\nLa 0.000 0.000 0.000\nZr 0.750 0.750 0.750\nZr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAs3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.24), 21.3\u00b0(0.36), 31.2\u00b0(1.0), 31.9\u00b0(0.7), 32.4\u00b0(0.83), 33.1\u00b0(0.91), 33.9\u00b0(0.46), 36.8\u00b0(0.2), 38.7\u00b0(0.28), 39.7\u00b0(0.11), 40.4\u00b0(0.24), 41.2\u00b0(0.14), 43.4\u00b0(0.17), 47.8\u00b0(0.35), 49.1\u00b0(0.42), 49.9\u00b0(0.14), 51.4\u00b0(0.21), 53.7\u00b0(0.13), 54.3\u00b0(0.11), 57.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20496", "output": "5.85 5.90 5.96\n80 70 75\nCa 0.661 0.684 0.632\nCa 0.339 0.316 0.368\nAs 0.778 0.013 0.018\nAs 0.222 0.987 0.982\nAs 0.191 0.853 0.410\nAs 0.809 0.147 0.590\nAs 0.778 0.587 0.100\nAs 0.222 0.413 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Ag4Sn4.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 31.8\u00b0(0.92), 34.0\u00b0(0.24), 35.0\u00b0(0.2), 37.8\u00b0(0.5), 40.1\u00b0(0.3), 42.0\u00b0(0.27), 42.6\u00b0(0.18), 46.5\u00b0(0.08), 48.9\u00b0(0.07), 51.8\u00b0(0.14), 55.8\u00b0(0.08), 56.3\u00b0(0.22), 63.4\u00b0(0.07), 70.3\u00b0(0.17), 80.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140291", "output": "9.06 9.06 9.06\n149 131 58\nLa 0.369 0.869 0.500\nLa 0.631 0.131 0.500\nLa 0.000 0.000 0.000\nAg 0.639 0.332 0.307\nAg 0.361 0.668 0.693\nAg 0.024 0.332 0.693\nAg 0.976 0.668 0.307\nSn 0.216 0.216 -0.000\nSn 0.784 0.784 -0.000\nSn 0.693 0.500 0.193\nSn 0.307 0.500 0.807"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSi2Os2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.47), 30.1\u00b0(0.18), 35.5\u00b0(1.0), 37.3\u00b0(0.16), 43.1\u00b0(0.35), 47.2\u00b0(0.18), 48.6\u00b0(0.23), 58.2\u00b0(0.18), 62.5\u00b0(0.12), 66.0\u00b0(0.16), 74.0\u00b0(0.24), 75.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56893", "output": "4.20 4.20 5.67\n111 111 90\nY 0.000 0.000 0.000\nSi 0.372 0.372 0.743\nSi 0.628 0.628 0.257\nOs 0.750 0.250 0.500\nOs 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGeRu.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.2), 24.6\u00b0(0.25), 27.1\u00b0(0.25), 36.9\u00b0(0.89), 40.3\u00b0(1.0), 41.9\u00b0(0.69), 43.0\u00b0(0.15), 47.8\u00b0(0.3), 49.2\u00b0(0.55), 50.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173662", "output": "6.60 7.22 7.51\n118 116 90\nTi 0.894 0.944 0.388\nTi 0.507 0.056 0.612\nTi 0.508 0.523 0.545\nTi 0.963 0.477 0.455\nTi 0.083 0.749 0.998\nTi 0.085 0.251 0.002\nGe 0.457 0.712 0.925\nGe 0.532 0.288 0.075\nGe 0.171 0.672 0.335\nGe 0.837 0.328 0.665\nGe 0.171 0.163 0.335\nGe 0.837 0.837 0.665\nRu 0.753 0.500 0.000\nRu 0.753 0.000 0.000\nRu 0.250 0.915 0.748\nRu 0.502 0.085 0.252\nRu 0.250 0.333 0.748\nRu 0.502 0.667 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Si2O7.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.22), 19.0\u00b0(0.36), 27.5\u00b0(1.0), 29.2\u00b0(0.55), 32.6\u00b0(0.31), 33.1\u00b0(0.28), 35.8\u00b0(0.11), 39.4\u00b0(0.28), 41.2\u00b0(0.14), 41.9\u00b0(0.12), 42.3\u00b0(0.13), 47.0\u00b0(0.17), 50.5\u00b0(0.11), 51.2\u00b0(0.1), 51.9\u00b0(0.11), 53.6\u00b0(0.2), 54.2\u00b0(0.1), 55.2\u00b0(0.1), 57.3\u00b0(0.1), 66.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9731", "output": "4.77 5.69 5.69\n105 97 97\nY 0.000 0.306 0.694\nY -0.000 0.694 0.306\nSi 0.413 0.219 0.219\nSi 0.587 0.781 0.781\nO 0.778 0.914 0.614\nO 0.222 0.386 0.086\nO 0.222 0.086 0.386\nO 0.778 0.614 0.914\nO 0.500 0.000 0.000\nO 0.284 0.619 0.619\nO 0.716 0.381 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSi2SnO6.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.26), 17.0\u00b0(0.19), 19.1\u00b0(0.13), 22.8\u00b0(0.09), 25.1\u00b0(0.16), 27.2\u00b0(0.21), 27.7\u00b0(1.0), 32.9\u00b0(0.4), 34.0\u00b0(0.26), 37.3\u00b0(0.09), 39.0\u00b0(0.15), 41.2\u00b0(0.08), 41.7\u00b0(0.08), 42.3\u00b0(0.09), 46.7\u00b0(0.1), 51.3\u00b0(0.17), 53.9\u00b0(0.17), 54.4\u00b0(0.08), 57.2\u00b0(0.09), 63.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21299", "output": "5.47 7.25 7.25\n83 78 78\nCa 0.750 0.332 0.668\nCa 0.250 0.668 0.332\nSi 0.246 0.177 0.376\nSi 0.254 0.624 0.823\nSi 0.746 0.376 0.177\nSi 0.754 0.823 0.624\nSn 0.250 0.122 0.878\nSn 0.750 0.878 0.122\nO 0.666 0.031 0.698\nO 0.834 0.302 0.969\nO 0.658 0.602 0.184\nO 0.842 0.816 0.398\nO 0.342 0.398 0.816\nO 0.023 0.695 0.692\nO -0.023 0.305 0.308\nO 0.523 0.692 0.695\nO 0.334 0.969 0.302\nO 0.477 0.308 0.305\nO 0.158 0.184 0.602\nO 0.166 0.698 0.031"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Te.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.11), 23.8\u00b0(0.29), 28.2\u00b0(0.13), 32.6\u00b0(0.22), 35.2\u00b0(0.27), 37.2\u00b0(1.0), 45.7\u00b0(0.07), 47.3\u00b0(0.1), 48.8\u00b0(0.15), 58.3\u00b0(0.16), 64.5\u00b0(0.19), 69.9\u00b0(0.18), 71.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104614", "output": "6.33 6.33 5.10\n90 90 120\nSc 0.167 0.334 0.250\nSc 0.666 0.833 0.250\nSc 0.167 0.833 0.250\nSc 0.833 0.666 0.750\nSc 0.334 0.167 0.750\nSc 0.833 0.167 0.750\nTe 0.333 0.667 0.750\nTe 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCdO3.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.3), 20.9\u00b0(0.2), 25.1\u00b0(0.58), 30.0\u00b0(1.0), 30.6\u00b0(0.83), 34.5\u00b0(0.33), 35.3\u00b0(0.53), 39.3\u00b0(0.08), 43.8\u00b0(0.06), 46.6\u00b0(0.55), 50.6\u00b0(0.23), 53.5\u00b0(0.3), 57.3\u00b0(0.1), 58.3\u00b0(0.25), 60.0\u00b0(0.15), 62.6\u00b0(0.11), 63.3\u00b0(0.06), 80.8\u00b0(0.09), 82.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142579", "output": "3.61 5.29 14.35\n90 90 90\nV 0.750 0.918 0.919\nV 0.250 0.082 0.081\nV 0.750 0.582 0.419\nV 0.250 0.418 0.581\nCd 0.750 0.625 0.178\nCd 0.250 0.125 0.322\nCd 0.250 0.375 0.822\nCd 0.750 0.875 0.678\nO 0.750 0.967 0.056\nO 0.750 0.533 0.556\nO 0.750 0.606 0.891\nO 0.250 0.106 0.609\nO 0.250 0.394 0.109\nO 0.750 0.109 0.808\nO 0.750 0.391 0.308\nO 0.250 0.609 0.692\nO 0.250 0.467 0.444\nO 0.250 0.891 0.192\nO 0.750 0.894 0.391\nO 0.250 0.033 0.944"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnP.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 19.0\u00b0(0.35), 25.9\u00b0(0.35), 33.2\u00b0(0.66), 35.3\u00b0(0.18), 37.7\u00b0(0.86), 40.4\u00b0(0.11), 42.6\u00b0(0.09), 49.3\u00b0(0.38), 55.0\u00b0(0.09), 59.3\u00b0(0.12), 62.3\u00b0(0.2), 65.0\u00b0(0.18), 71.0\u00b0(0.12), 72.5\u00b0(0.12), 80.6\u00b0(0.1), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138004", "output": "5.40 5.40 5.08\n90 90 120\nBa 0.000 0.000 0.000\nZn 0.667 0.333 0.000\nP 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeW2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.85), 40.8\u00b0(1.0), 48.2\u00b0(0.45), 59.0\u00b0(0.16), 64.9\u00b0(0.17), 74.2\u00b0(0.34), 79.6\u00b0(0.14), 88.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67692", "output": "4.43 4.43 4.43\n120 120 89\nNa 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nW 0.000 0.000 0.000\nW 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBe2Co.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 38.7\u00b0(0.43), 42.2\u00b0(0.7), 46.6\u00b0(0.32), 52.5\u00b0(0.12), 55.9\u00b0(0.13), 62.1\u00b0(0.07), 67.1\u00b0(0.1), 72.5\u00b0(0.25), 75.7\u00b0(0.07), 79.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74777", "output": "4.33 4.33 4.33\n115 115 98\nK 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PrTaO6.\nThe XRD pattern shows main peaks at: 29.2\u00b0(1.0), 41.6\u00b0(0.29), 51.8\u00b0(0.34), 60.6\u00b0(0.13), 68.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106285", "output": "6.11 6.11 6.18\n60 60 60\nBa 0.752 0.752 0.743\nBa 0.248 0.248 0.257\nPr 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nO 0.696 0.232 0.309\nO 0.304 0.768 0.691\nO 0.768 0.304 0.691\nO 0.232 0.696 0.309\nO 0.728 0.728 0.206\nO 0.272 0.272 0.794"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgTe2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.18), 19.1\u00b0(0.15), 22.9\u00b0(0.21), 25.3\u00b0(0.47), 27.1\u00b0(1.0), 30.0\u00b0(0.1), 31.8\u00b0(0.2), 37.4\u00b0(0.7), 38.7\u00b0(0.38), 43.1\u00b0(0.1), 46.8\u00b0(0.36), 51.0\u00b0(0.11), 55.8\u00b0(0.21), 59.4\u00b0(0.11), 62.3\u00b0(0.15), 63.2\u00b0(0.18), 69.2\u00b0(0.22), 69.9\u00b0(0.11), 83.0\u00b0(0.07), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117607", "output": "4.65 4.65 7.05\n90 90 90\nBa 0.500 0.500 0.515\nMg 0.000 0.000 0.050\nTe 0.000 0.000 0.443\nTe 0.500 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoO3.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.48), 18.9\u00b0(1.0), 25.6\u00b0(0.17), 26.0\u00b0(0.09), 26.6\u00b0(0.11), 32.4\u00b0(0.1), 36.7\u00b0(0.11), 37.3\u00b0(0.32), 45.0\u00b0(0.61), 45.4\u00b0(0.29), 49.5\u00b0(0.06), 59.3\u00b0(0.09), 64.8\u00b0(0.07), 65.6\u00b0(0.14), 66.2\u00b0(0.2), 84.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142137", "output": "2.82 4.95 7.48\n108 100 90\nLi 0.335 0.509 0.171\nLi -0.000 0.500 0.500\nLi 0.665 0.491 0.829\nLi 0.500 -0.000 0.500\nCo 0.163 0.000 0.826\nCo 0.837 -0.000 0.174\nO 0.745 0.210 -0.011\nO 0.407 0.226 0.313\nO 0.091 0.236 0.682\nO 0.909 0.764 0.318\nO 0.593 0.774 0.687\nO 0.255 0.790 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlInSe2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.42), 25.6\u00b0(0.07), 27.7\u00b0(0.28), 30.0\u00b0(0.1), 31.1\u00b0(0.54), 33.9\u00b0(1.0), 34.9\u00b0(0.13), 40.7\u00b0(0.26), 44.5\u00b0(0.09), 50.1\u00b0(0.23), 52.1\u00b0(0.25), 52.7\u00b0(0.1), 57.1\u00b0(0.21), 62.5\u00b0(0.13), 69.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8518", "output": "6.72 6.72 6.72\n105 105 117\nTl 0.250 0.250 -0.000\nTl 0.750 0.750 -0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nSe 0.826 0.674 0.500\nSe 0.326 0.826 0.152\nSe 0.174 0.326 0.500\nSe 0.674 0.174 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho4Ga12Fe.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.13), 29.6\u00b0(0.27), 36.4\u00b0(1.0), 42.3\u00b0(0.6), 47.6\u00b0(0.08), 52.5\u00b0(0.09), 61.4\u00b0(0.39), 69.6\u00b0(0.06), 73.6\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159593", "output": "7.39 7.39 7.39\n109 109 109\nHo -0.000 0.000 0.500\nHo 0.500 -0.000 -0.000\nHo -0.000 0.500 0.000\nHo 0.500 0.500 0.500\nGa 0.282 0.282 -0.000\nGa 0.718 0.718 -0.000\nGa 0.718 -0.000 0.718\nGa 0.282 -0.000 0.282\nGa -0.000 0.282 0.282\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGa 0.750 0.500 0.250\nGa 0.250 0.500 0.750\nGa 0.500 0.750 0.250\nGa 0.500 0.250 0.750\nGa -0.000 0.718 0.718\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2NiRu.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.07), 30.3\u00b0(0.38), 43.4\u00b0(1.0), 53.8\u00b0(0.1), 63.0\u00b0(0.17), 71.5\u00b0(0.12), 79.6\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40509", "output": "4.17 4.17 4.17\n60 60 60\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InI3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.07), 16.5\u00b0(0.09), 25.2\u00b0(1.0), 26.6\u00b0(0.08), 28.5\u00b0(0.14), 29.4\u00b0(0.1), 33.5\u00b0(0.05), 41.5\u00b0(0.34), 42.1\u00b0(0.22), 48.4\u00b0(0.13), 49.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32735", "output": "6.04 9.87 12.18\n107 90 90\nIn 0.002 0.791 0.949\nIn -0.002 0.209 0.051\nIn 0.498 0.791 0.449\nIn 0.502 0.209 0.551\nI 0.784 0.337 0.723\nI 0.256 0.001 0.625\nI 0.776 0.658 0.556\nI 0.284 0.663 0.777\nI 0.716 0.337 0.223\nI 0.744 -0.001 0.375\nI 0.276 0.342 0.944\nI 0.756 -0.001 0.875\nI 0.724 0.658 0.056\nI 0.216 0.663 0.277\nI 0.224 0.342 0.444\nI 0.244 0.001 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2HgPb.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 47.0\u00b0(0.21), 58.5\u00b0(0.39), 68.6\u00b0(0.13), 78.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102119", "output": "5.47 5.47 5.47\n60 60 60\nNd 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nHg 0.500 0.500 0.500\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmClO.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.45), 26.9\u00b0(0.93), 33.1\u00b0(0.6), 35.9\u00b0(1.0), 41.0\u00b0(0.08), 43.2\u00b0(0.18), 47.5\u00b0(0.29), 49.5\u00b0(0.06), 53.6\u00b0(0.23), 55.4\u00b0(0.3), 60.9\u00b0(0.43), 64.5\u00b0(0.09), 66.3\u00b0(0.08), 69.4\u00b0(0.09), 76.1\u00b0(0.07), 79.0\u00b0(0.1), 80.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44353", "output": "3.83 3.83 6.61\n90 90 90\nTm 0.000 0.500 0.167\nTm 0.500 0.000 0.833\nCl 0.000 0.500 0.629\nCl 0.500 0.000 0.371\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3V3O8.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.25), 21.8\u00b0(0.23), 24.1\u00b0(0.05), 30.3\u00b0(0.67), 31.7\u00b0(1.0), 36.5\u00b0(0.13), 44.4\u00b0(0.46), 52.7\u00b0(0.09), 55.6\u00b0(0.21), 56.4\u00b0(0.17), 59.8\u00b0(0.17), 66.1\u00b0(0.2), 74.5\u00b0(0.09), 75.1\u00b0(0.08), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11489", "output": "5.65 5.65 7.39\n90 90 120\nK 0.000 0.000 0.000\nK 0.333 0.667 0.683\nK 0.667 0.333 0.317\nV 0.000 0.000 0.500\nV 0.333 0.667 0.257\nV 0.667 0.333 0.743\nO 0.835 0.165 0.658\nO 0.330 0.165 0.658\nO 0.835 0.670 0.658\nO 0.165 0.330 0.342\nO 0.670 0.835 0.342\nO 0.165 0.835 0.342\nO 0.333 0.667 0.030\nO 0.667 0.333 0.970"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAgHg2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.05), 35.2\u00b0(1.0), 50.6\u00b0(0.18), 63.1\u00b0(0.34), 74.4\u00b0(0.12), 85.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41149", "output": "5.10 5.10 5.10\n60 60 60\nNd 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPbSe.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.4), 22.8\u00b0(0.15), 32.5\u00b0(1.0), 38.3\u00b0(0.24), 40.1\u00b0(0.05), 46.6\u00b0(0.18), 51.1\u00b0(0.11), 52.5\u00b0(0.07), 58.0\u00b0(0.38), 61.9\u00b0(0.08), 68.1\u00b0(0.12), 71.7\u00b0(0.08), 77.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66130", "output": "5.51 5.51 5.51\n60 60 60\nBa 0.750 0.750 0.750\nPb 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnF.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.06), 22.1\u00b0(0.37), 24.4\u00b0(1.0), 33.1\u00b0(0.51), 34.7\u00b0(0.4), 41.6\u00b0(0.3), 49.0\u00b0(0.13), 49.9\u00b0(0.14), 51.9\u00b0(0.1), 55.2\u00b0(0.12), 56.3\u00b0(0.21), 58.2\u00b0(0.07), 61.3\u00b0(0.2), 63.2\u00b0(0.09), 67.1\u00b0(0.1), 68.8\u00b0(0.07), 74.9\u00b0(0.07), 83.7\u00b0(0.07), 84.6\u00b0(0.09), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115572", "output": "3.65 3.65 8.04\n90 90 90\nBa 0.000 0.000 0.414\nSn 0.000 0.000 -0.013\nF 0.000 0.000 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaV4O8.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.32), 13.5\u00b0(0.3), 18.4\u00b0(0.62), 24.9\u00b0(0.24), 28.5\u00b0(0.81), 29.8\u00b0(0.99), 36.3\u00b0(0.82), 37.1\u00b0(1.0), 41.2\u00b0(0.7), 46.6\u00b0(0.17), 48.7\u00b0(0.47), 50.2\u00b0(0.36), 56.7\u00b0(0.23), 57.4\u00b0(0.2), 58.9\u00b0(0.23), 61.3\u00b0(0.32), 61.7\u00b0(0.23), 62.5\u00b0(0.38), 67.1\u00b0(0.4), 72.4\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11352", "output": "2.97 6.75 7.31\n87 78 77\nCa 0.439 0.055 0.066\nV 0.638 0.559 0.164\nV 0.150 0.226 0.473\nV 0.819 0.839 0.523\nV 0.334 0.507 0.825\nO 0.815 0.654 0.716\nO 0.449 0.724 0.378\nO 0.527 0.340 0.605\nO 0.166 0.402 0.267\nO 0.119 0.722 0.040\nO 0.802 0.070 0.327\nO 0.852 0.341 0.954\nO 0.185 0.993 0.638"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAg2.\nThe XRD pattern shows main peaks at: 34.2\u00b0(0.72), 38.2\u00b0(1.0), 49.1\u00b0(0.24), 60.8\u00b0(0.06), 63.9\u00b0(0.45), 71.6\u00b0(0.14), 81.8\u00b0(0.1), 82.2\u00b0(0.11), 84.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20398", "output": "3.71 3.71 5.27\n110 110 90\nHo 0.000 0.000 0.000\nAg 0.331 0.331 0.663\nAg 0.669 0.669 0.337"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2NiRh.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 45.9\u00b0(0.33), 46.7\u00b0(0.15), 66.9\u00b0(0.09), 67.6\u00b0(0.2), 80.7\u00b0(0.22), 81.9\u00b0(0.11), 85.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189088", "output": "3.89 3.95 3.95\n90 90 90\nNi 0.500 0.500 0.500\nNb -0.000 0.000 0.500\nNb -0.000 0.500 -0.000\nRh 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGaPd2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.23), 31.7\u00b0(0.38), 32.1\u00b0(0.32), 34.2\u00b0(0.47), 35.0\u00b0(0.88), 36.5\u00b0(1.0), 38.6\u00b0(0.64), 40.2\u00b0(0.81), 40.9\u00b0(0.17), 42.2\u00b0(0.16), 43.0\u00b0(0.78), 45.4\u00b0(0.25), 51.0\u00b0(0.16), 52.5\u00b0(0.2), 61.4\u00b0(0.21), 63.8\u00b0(0.26), 71.5\u00b0(0.21), 72.1\u00b0(0.15), 75.7\u00b0(0.19), 77.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147236", "output": "5.61 7.16 7.33\n90 90 90\nY 0.357 0.750 0.029\nY 0.143 0.750 0.529\nY 0.643 0.250 0.971\nY 0.857 0.250 0.471\nGa 0.642 0.750 0.385\nGa 0.858 0.750 0.885\nGa 0.358 0.250 0.615\nGa 0.142 0.250 0.115\nPd 0.911 0.551 0.185\nPd 0.589 0.949 0.685\nPd 0.089 0.051 0.815\nPd 0.411 0.449 0.315\nPd 0.089 0.449 0.815\nPd 0.411 0.051 0.315\nPd 0.911 0.949 0.185\nPd 0.589 0.551 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMn2O3.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.25), 29.7\u00b0(0.05), 35.5\u00b0(0.94), 36.2\u00b0(1.0), 41.2\u00b0(0.19), 51.6\u00b0(0.65), 61.7\u00b0(0.09), 63.7\u00b0(0.16), 64.2\u00b0(0.38), 73.2\u00b0(0.21), 75.1\u00b0(0.15), 86.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180704", "output": "5.06 5.06 3.01\n90 90 120\nLa 0.000 0.000 0.000\nMn 0.667 0.333 0.500\nMn 0.333 0.667 0.500\nO 0.500 0.000 -0.000\nO 0.000 0.500 -0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScRe.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.46), 35.1\u00b0(0.45), 39.1\u00b0(0.21), 40.4\u00b0(1.0), 53.6\u00b0(0.29), 63.0\u00b0(0.15), 66.6\u00b0(0.11), 71.8\u00b0(0.17), 76.7\u00b0(0.16), 77.6\u00b0(0.14), 87.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129616", "output": "2.95 2.95 4.60\n90 90 119\nSc 0.333 0.667 0.250\nRe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8Kr.\nThe XRD pattern shows main peaks at: 3.7\u00b0(1.0), 7.4\u00b0(0.26), 11.1\u00b0(0.12), 14.9\u00b0(0.06), 32.0\u00b0(0.07), 32.7\u00b0(0.07), 33.8\u00b0(0.05), 35.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130685", "output": "3.25 3.25 23.86\n90 90 119\nLi 0.000 0.000 0.265\nLi 0.000 0.000 -0.042\nLi 0.333 0.667 0.461\nLi 0.667 0.333 0.561\nLi 0.667 0.333 0.360\nLi 0.000 0.000 0.762\nLi 0.333 0.667 0.862\nLi 0.333 0.667 0.661\nKr 0.667 0.333 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2HgBi.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 47.5\u00b0(0.18), 59.1\u00b0(0.36), 69.5\u00b0(0.12), 79.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79380", "output": "5.41 5.41 5.41\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nHg 0.750 0.750 0.750\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZnS2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 27.9\u00b0(0.64), 30.0\u00b0(1.0), 38.8\u00b0(0.39), 46.7\u00b0(0.78), 50.6\u00b0(0.77), 54.4\u00b0(0.12), 55.2\u00b0(0.46), 56.5\u00b0(0.15), 71.3\u00b0(0.28), 80.2\u00b0(0.18), 86.6\u00b0(0.11), 89.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107310", "output": "3.89 3.89 6.40\n90 90 120\nMn 0.667 0.333 0.496\nZn 0.333 0.667 0.999\nS 0.667 0.333 0.121\nS 0.333 0.667 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2MnSi.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.06), 39.9\u00b0(1.0), 57.7\u00b0(0.15), 72.4\u00b0(0.26), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37103", "output": "4.52 4.52 4.52\n60 60 60\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGa2Cu.\nThe XRD pattern shows main peaks at: 35.5\u00b0(1.0), 36.5\u00b0(0.72), 38.1\u00b0(0.21), 41.8\u00b0(0.41), 43.9\u00b0(0.35), 45.3\u00b0(0.25), 47.6\u00b0(0.13), 56.0\u00b0(0.12), 57.9\u00b0(0.12), 63.4\u00b0(0.16), 66.7\u00b0(0.05), 68.4\u00b0(0.1), 70.1\u00b0(0.06), 70.6\u00b0(0.08), 72.3\u00b0(0.11), 72.9\u00b0(0.09), 77.8\u00b0(0.06), 82.1\u00b0(0.12), 85.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156149", "output": "6.54 5.50 5.50\n46 90 90\nY 0.500 0.090 0.090\nY 0.000 0.910 0.910\nGa 0.302 0.374 0.374\nGa 0.698 0.374 0.374\nGa 0.198 0.626 0.626\nGa 0.802 0.626 0.626\nCu 0.000 0.202 0.202\nCu 0.500 0.799 0.799"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTeO.\nThe XRD pattern shows main peaks at: 21.5\u00b0(1.0), 28.3\u00b0(0.47), 35.8\u00b0(0.59), 37.8\u00b0(0.63), 43.9\u00b0(0.17), 47.8\u00b0(0.59), 53.0\u00b0(0.19), 58.5\u00b0(0.06), 63.1\u00b0(0.11), 66.9\u00b0(0.19), 68.2\u00b0(0.11), 71.7\u00b0(0.16), 75.4\u00b0(0.15), 87.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139620", "output": "4.76 4.76 3.16\n90 90 120\nNa 0.000 0.000 0.000\nTe 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaVBi.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.62), 22.8\u00b0(0.13), 32.5\u00b0(1.0), 38.3\u00b0(0.36), 46.6\u00b0(0.19), 51.0\u00b0(0.15), 52.5\u00b0(0.06), 57.9\u00b0(0.38), 61.8\u00b0(0.13), 68.0\u00b0(0.12), 71.6\u00b0(0.13), 77.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66450", "output": "5.51 5.51 5.51\n60 60 60\nBa 0.750 0.750 0.750\nV 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVC.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 27.7\u00b0(0.16), 36.8\u00b0(0.38), 39.5\u00b0(0.26), 42.0\u00b0(0.1), 46.7\u00b0(0.15), 53.0\u00b0(0.11), 55.1\u00b0(0.09), 57.1\u00b0(0.18), 60.9\u00b0(0.06), 69.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136225", "output": "2.44 2.44 6.45\n90 90 90\nLi 0.000 0.000 0.310\nV 0.000 0.000 0.714\nC 0.000 0.000 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAsRu.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.17), 30.9\u00b0(0.41), 44.3\u00b0(1.0), 55.0\u00b0(0.11), 64.5\u00b0(0.16), 73.2\u00b0(0.14), 81.6\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108970", "output": "4.09 4.09 4.09\n60 60 60\nV 0.250 0.250 0.250\nAs 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IN.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.76), 39.5\u00b0(1.0), 48.9\u00b0(0.24), 57.1\u00b0(0.16), 64.6\u00b0(0.32), 71.7\u00b0(0.3), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78345", "output": "3.23 3.23 3.23\n90 90 90\nI 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5NiPb3.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.18), 30.0\u00b0(0.16), 32.9\u00b0(1.0), 33.3\u00b0(0.83), 34.1\u00b0(0.42), 35.2\u00b0(0.07), 41.9\u00b0(0.09), 43.5\u00b0(0.18), 48.4\u00b0(0.16), 51.3\u00b0(0.26), 53.2\u00b0(0.08), 55.1\u00b0(0.11), 58.5\u00b0(0.08), 59.3\u00b0(0.07), 65.4\u00b0(0.17), 66.4\u00b0(0.12), 78.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51594", "output": "9.11 9.11 6.67\n90 90 119\nDy 0.000 0.239 0.250\nDy 0.239 0.000 0.250\nDy 0.333 0.667 0.000\nDy 0.761 -0.000 0.750\nDy 0.667 0.333 0.500\nDy 0.667 0.333 0.000\nDy 0.333 0.667 0.500\nDy 0.761 0.761 0.250\nDy 0.239 0.239 0.750\nDy -0.000 0.761 0.750\nNi 0.000 0.000 0.000\nNi 0.000 0.000 0.500\nPb 0.601 -0.000 0.250\nPb -0.000 0.601 0.250\nPb 0.000 0.399 0.750\nPb 0.399 0.399 0.250\nPb 0.399 0.000 0.750\nPb 0.601 0.601 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCoO3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.72), 34.6\u00b0(1.0), 49.8\u00b0(0.62), 56.2\u00b0(0.2), 62.1\u00b0(0.38), 73.1\u00b0(0.32), 78.3\u00b0(0.07), 83.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16926", "output": "3.66 3.66 3.66\n90 90 90\nAl 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTmHg2.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 49.6\u00b0(0.17), 61.8\u00b0(0.37), 72.7\u00b0(0.12), 83.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37356", "output": "5.20 5.20 5.20\n60 60 60\nTb 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrS.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.07), 18.9\u00b0(0.22), 20.1\u00b0(1.0), 27.8\u00b0(0.39), 28.6\u00b0(0.52), 34.5\u00b0(0.21), 35.2\u00b0(0.21), 40.9\u00b0(0.3), 43.8\u00b0(0.12), 45.4\u00b0(0.1), 46.0\u00b0(0.22), 48.6\u00b0(0.1), 50.2\u00b0(0.15), 50.7\u00b0(0.07), 53.1\u00b0(0.06), 55.1\u00b0(0.1), 57.4\u00b0(0.1), 61.4\u00b0(0.09), 67.1\u00b0(0.1), 70.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114080", "output": "4.41 4.41 9.37\n90 90 90\nBa 0.000 0.000 0.465\nSr 0.000 0.000 0.032\nS 0.000 0.000 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBr2O.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.08), 25.0\u00b0(0.74), 27.7\u00b0(0.11), 32.1\u00b0(1.0), 34.4\u00b0(0.3), 37.2\u00b0(0.13), 42.1\u00b0(0.13), 42.9\u00b0(0.09), 44.7\u00b0(0.54), 49.1\u00b0(0.16), 49.6\u00b0(0.14), 55.8\u00b0(0.19), 56.4\u00b0(0.14), 57.3\u00b0(0.08), 59.9\u00b0(0.29), 67.1\u00b0(0.08), 72.4\u00b0(0.09), 77.9\u00b0(0.13), 88.9\u00b0(0.08), 89.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134307", "output": "6.94 6.94 6.94\n149 149 44\nTi 0.000 0.000 0.000\nBr 0.643 0.143 0.500\nBr 0.357 0.857 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga7Pt3.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.17), 24.5\u00b0(0.54), 34.9\u00b0(0.3), 40.5\u00b0(0.06), 43.1\u00b0(1.0), 62.6\u00b0(0.14), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141704", "output": "7.71 7.71 7.71\n109 109 109\nGa 0.750 0.250 0.500\nGa 0.331 0.331 0.331\nGa 0.669 -0.000 -0.000\nGa -0.000 0.669 -0.000\nGa -0.000 -0.000 0.669\nGa 0.331 0.000 0.000\nGa 0.000 0.331 0.000\nGa 0.669 0.669 0.669\nGa 0.500 0.750 0.250\nGa 0.250 0.750 0.500\nGa 0.250 0.500 0.750\nGa 0.500 0.250 0.750\nGa 0.750 0.500 0.250\nGa 0.000 0.000 0.331\nPt 0.660 0.000 0.660\nPt 0.660 0.660 0.000\nPt 0.340 -0.000 0.340\nPt -0.000 0.340 0.340\nPt 0.340 0.340 -0.000\nPt 0.000 0.660 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Cu4Sn4.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.09), 33.3\u00b0(1.0), 34.2\u00b0(1.0), 36.7\u00b0(0.2), 37.7\u00b0(0.08), 40.5\u00b0(0.44), 43.3\u00b0(0.22), 45.3\u00b0(0.24), 46.0\u00b0(0.1), 50.3\u00b0(0.1), 53.3\u00b0(0.15), 55.2\u00b0(0.09), 55.8\u00b0(0.1), 60.4\u00b0(0.09), 60.8\u00b0(0.17), 66.4\u00b0(0.09), 68.7\u00b0(0.08), 69.1\u00b0(0.11), 69.6\u00b0(0.12), 76.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151104", "output": "8.42 8.42 8.42\n149 131 58\nDy 0.631 0.131 0.500\nDy 0.369 0.869 0.500\nDy 0.000 0.000 0.000\nCu 0.359 0.670 0.689\nCu 0.981 0.670 0.311\nCu 0.019 0.330 0.689\nCu 0.641 0.330 0.311\nSn 0.784 0.784 0.000\nSn 0.216 0.216 0.000\nSn 0.297 0.500 0.797\nSn 0.703 0.500 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.53), 28.9\u00b0(1.0), 41.1\u00b0(0.82), 51.0\u00b0(0.41), 59.2\u00b0(0.06), 59.8\u00b0(0.12), 67.1\u00b0(0.16), 67.7\u00b0(0.25), 74.7\u00b0(0.13), 75.1\u00b0(0.23), 89.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4948", "output": "3.09 3.09 6.25\n90 90 90\nIn 0.000 -0.122 0.000\nSb 0.000 0.872 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2V.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.88), 43.4\u00b0(1.0), 46.7\u00b0(0.16), 52.4\u00b0(0.22), 60.5\u00b0(0.17), 65.7\u00b0(0.06), 70.4\u00b0(0.1), 72.8\u00b0(0.15), 77.3\u00b0(0.07), 84.4\u00b0(0.1), 88.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74791", "output": "4.61 4.61 4.61\n135 135 64\nTi 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nV 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuCl3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.5), 26.2\u00b0(0.61), 32.2\u00b0(0.25), 37.4\u00b0(1.0), 42.0\u00b0(0.19), 46.2\u00b0(0.1), 53.9\u00b0(0.58), 67.5\u00b0(0.19), 79.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163904", "output": "4.81 4.81 4.81\n90 90 89\nK 0.000 0.012 0.002\nCu 0.500 0.512 0.502\nCl 0.000 0.512 0.502\nCl 0.500 0.012 0.502\nCl 0.500 0.512 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2InPt.\nThe XRD pattern shows main peaks at: 35.6\u00b0(1.0), 51.3\u00b0(0.16), 64.0\u00b0(0.35), 75.4\u00b0(0.11), 86.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161202", "output": "5.04 5.04 5.04\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4BeRe.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.33), 18.7\u00b0(0.14), 26.6\u00b0(0.16), 31.3\u00b0(1.0), 32.8\u00b0(0.55), 38.0\u00b0(0.1), 41.6\u00b0(0.09), 42.7\u00b0(0.09), 47.0\u00b0(0.07), 50.1\u00b0(0.37), 54.9\u00b0(0.31), 57.6\u00b0(0.07), 64.6\u00b0(0.13), 65.4\u00b0(0.23), 77.4\u00b0(0.22), 81.3\u00b0(0.05), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66466", "output": "6.69 6.69 6.69\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nBe 0.250 0.250 0.250\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCuAg.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.1), 31.4\u00b0(0.15), 33.3\u00b0(1.0), 33.9\u00b0(0.48), 35.7\u00b0(0.39), 37.9\u00b0(0.08), 39.0\u00b0(0.51), 41.1\u00b0(0.18), 42.3\u00b0(0.32), 46.9\u00b0(0.06), 47.7\u00b0(0.08), 54.8\u00b0(0.08), 56.4\u00b0(0.11), 59.1\u00b0(0.11), 60.4\u00b0(0.11), 68.1\u00b0(0.15), 70.3\u00b0(0.08), 71.6\u00b0(0.1), 75.1\u00b0(0.07), 75.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168956", "output": "4.28 6.26 5.52\n90 112 70\nNd 0.746 0.700 0.191\nNd 0.254 0.300 0.809\nCu 0.532 0.326 0.389\nCu 0.468 0.674 0.611\nAg 0.082 0.095 0.259\nAg 0.918 0.905 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeI3.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.07), 15.7\u00b0(0.16), 26.1\u00b0(0.84), 26.6\u00b0(0.41), 27.0\u00b0(0.35), 27.9\u00b0(0.63), 31.9\u00b0(1.0), 42.6\u00b0(0.38), 43.2\u00b0(0.36), 44.8\u00b0(0.21), 46.7\u00b0(0.18), 48.3\u00b0(0.29), 49.2\u00b0(0.09), 52.9\u00b0(0.13), 53.6\u00b0(0.18), 54.8\u00b0(0.09), 55.8\u00b0(0.09), 57.7\u00b0(0.05), 66.7\u00b0(0.08), 74.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120262", "output": "7.10 7.42 3.89\n120 74 121\nGe 0.336 0.242 0.582\nI -0.008 -0.003 0.013\nI 0.336 0.661 0.958\nI 0.680 0.341 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSbO.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.63), 23.4\u00b0(0.77), 30.3\u00b0(0.38), 33.4\u00b0(0.93), 38.7\u00b0(0.1), 41.1\u00b0(1.0), 45.7\u00b0(0.13), 47.8\u00b0(0.11), 59.6\u00b0(0.43), 65.0\u00b0(0.24), 70.1\u00b0(0.11), 75.0\u00b0(0.17), 79.8\u00b0(0.15), 84.4\u00b0(0.13), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135881", "output": "5.37 5.37 3.81\n90 90 120\nBa 0.000 0.000 0.000\nSb 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd5Si3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.09), 26.2\u00b0(0.58), 30.5\u00b0(0.17), 32.1\u00b0(1.0), 34.6\u00b0(0.49), 36.2\u00b0(0.38), 39.2\u00b0(0.13), 49.3\u00b0(0.07), 52.0\u00b0(0.27), 56.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56888", "output": "7.84 7.84 8.85\n116 116 90\nNd 0.676 0.176 0.706\nNd 0.176 0.030 0.706\nNd 0.030 0.530 0.706\nNd 0.470 0.324 0.294\nNd 0.324 0.824 0.294\nNd 0.530 0.676 0.706\nNd 0.824 0.970 0.294\nNd 0.000 0.000 0.000\nNd 0.970 0.470 0.294\nNd 0.500 0.500 0.000\nSi 0.116 0.384 0.000\nSi 0.616 0.116 0.000\nSi 0.384 0.884 -0.000\nSi 0.884 0.616 -0.000\nSi 0.250 0.250 0.500\nSi 0.750 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrInI2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.1), 27.6\u00b0(0.86), 31.9\u00b0(1.0), 37.6\u00b0(0.13), 39.4\u00b0(0.34), 47.3\u00b0(0.07), 51.6\u00b0(0.51), 55.6\u00b0(0.14), 56.9\u00b0(0.12), 59.5\u00b0(0.08), 64.4\u00b0(0.15), 66.7\u00b0(0.16), 70.2\u00b0(0.17), 80.3\u00b0(0.17), 86.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118550", "output": "4.58 4.58 7.09\n90 90 90\nSr 0.500 0.500 0.593\nIn 0.000 0.000 0.904\nI 0.000 0.000 0.418\nI 0.500 0.500 0.094"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2TlHg.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 47.1\u00b0(0.18), 58.6\u00b0(0.38), 68.8\u00b0(0.12), 78.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168536", "output": "5.46 5.46 5.46\n60 60 60\nNd -0.000 -0.000 0.000\nNd 0.500 0.500 0.500\nTl 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPb3.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 36.5\u00b0(0.5), 52.6\u00b0(0.36), 62.6\u00b0(0.43), 65.7\u00b0(0.12), 77.6\u00b0(0.06), 86.1\u00b0(0.17), 89.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17771", "output": "4.92 4.92 4.92\n90 90 90\nNd 0.000 0.000 0.000\nPb 0.000 0.500 0.500\nPb 0.500 0.500 0.000\nPb 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsN.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.59), 31.8\u00b0(0.88), 38.5\u00b0(1.0), 40.3\u00b0(0.41), 42.3\u00b0(0.3), 45.8\u00b0(0.47), 49.1\u00b0(0.22), 53.5\u00b0(0.37), 59.5\u00b0(0.28), 59.8\u00b0(0.33), 67.1\u00b0(0.09), 70.7\u00b0(0.1), 74.8\u00b0(0.12), 75.7\u00b0(0.24), 76.1\u00b0(0.15), 79.8\u00b0(0.1), 82.5\u00b0(0.1), 85.7\u00b0(0.09), 87.4\u00b0(0.08), 89.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37132", "output": "2.79 3.74 4.28\n90 90 90\nOs 0.500 0.138 0.394\nOs 0.000 0.862 0.894\nN 0.500 0.651 0.196\nN 0.000 0.349 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPRu.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.21), 24.2\u00b0(0.23), 28.4\u00b0(0.21), 29.3\u00b0(0.12), 37.7\u00b0(1.0), 41.3\u00b0(0.57), 44.1\u00b0(0.6), 49.6\u00b0(0.24), 50.4\u00b0(0.13), 50.9\u00b0(0.38), 67.1\u00b0(0.09), 68.5\u00b0(0.32), 69.1\u00b0(0.09), 73.4\u00b0(0.09), 74.4\u00b0(0.09), 81.5\u00b0(0.23), 85.0\u00b0(0.09), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16329", "output": "6.28 6.28 3.67\n90 90 120\nTi 0.000 0.584 0.500\nTi 0.584 0.000 0.500\nTi 0.416 0.416 0.500\nP 0.000 0.000 0.500\nP 0.333 0.667 0.000\nP 0.667 0.333 0.000\nRu 0.749 0.749 0.000\nRu 0.251 -0.000 0.000\nRu -0.000 0.251 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuBr2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.06), 24.7\u00b0(0.1), 28.6\u00b0(1.0), 35.1\u00b0(0.68), 40.9\u00b0(0.49), 50.6\u00b0(0.12), 55.0\u00b0(0.36), 59.2\u00b0(0.11), 62.9\u00b0(0.13), 67.0\u00b0(0.19), 70.7\u00b0(0.08), 74.4\u00b0(0.08), 77.8\u00b0(0.14), 85.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117536", "output": "4.41 4.41 6.27\n90 90 90\nBa 0.500 0.500 0.584\nCu 0.000 0.000 0.956\nBr 0.000 0.000 0.400\nBr 0.500 0.500 0.070"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnCo2.\nThe XRD pattern shows main peaks at: 44.2\u00b0(1.0), 64.3\u00b0(0.15), 81.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39822", "output": "4.10 4.10 4.10\n60 60 60\nTi 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.69), 22.9\u00b0(1.0), 23.6\u00b0(0.34), 24.6\u00b0(0.18), 27.1\u00b0(0.34), 35.6\u00b0(0.53), 38.3\u00b0(0.53), 39.1\u00b0(0.12), 44.0\u00b0(0.08), 46.3\u00b0(0.34), 50.5\u00b0(0.18), 55.5\u00b0(0.07), 56.3\u00b0(0.1), 57.4\u00b0(0.17), 59.2\u00b0(0.1), 60.2\u00b0(0.11), 61.8\u00b0(0.07), 63.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34235", "output": "4.72 4.60 4.73\n119 114 90\nLi 0.100 0.233 0.746\nLi 0.461 0.753 0.691\nLi 0.900 0.488 0.254\nLi 0.539 0.063 0.309\nC -0.000 0.774 -0.000\nO 0.104 0.846 0.797\nO 0.261 0.705 0.233\nO 0.739 0.472 0.767\nO 0.896 0.049 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Re2O10.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.17), 18.0\u00b0(0.44), 22.6\u00b0(0.23), 24.8\u00b0(0.58), 26.5\u00b0(1.0), 28.2\u00b0(0.72), 32.2\u00b0(0.8), 33.3\u00b0(0.24), 36.8\u00b0(0.23), 39.4\u00b0(0.3), 39.8\u00b0(0.3), 41.8\u00b0(0.16), 45.1\u00b0(0.17), 46.1\u00b0(0.31), 47.2\u00b0(0.18), 51.7\u00b0(0.15), 54.9\u00b0(0.24), 56.0\u00b0(0.25), 56.5\u00b0(0.15), 64.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153026", "output": "5.59 5.59 7.15\n72 72 89\nLa 0.000 0.000 0.000\nLa 0.258 0.742 0.500\nLa 0.742 0.258 0.500\nRe 0.635 0.635 0.824\nRe 0.365 0.365 0.176\nO 0.647 0.647 0.098\nO 0.353 0.353 0.902\nO 0.907 0.907 0.718\nO 0.093 0.093 0.282\nO 0.398 0.873 0.787\nO 0.127 0.602 0.213\nO 0.602 0.127 0.213\nO 0.873 0.398 0.787\nO 0.672 0.672 0.526\nO 0.328 0.328 0.474"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Ni2I.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.09), 24.9\u00b0(0.21), 26.9\u00b0(0.16), 32.3\u00b0(1.0), 39.8\u00b0(0.17), 41.0\u00b0(0.1), 43.9\u00b0(0.41), 54.4\u00b0(0.05), 55.5\u00b0(0.2), 58.4\u00b0(0.09), 61.6\u00b0(0.16), 73.4\u00b0(0.17), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172954", "output": "4.12 4.12 8.80\n89 90 120\nLa 0.000 1.000 0.289\nLa -0.000 1.000 0.711\nNi 0.333 0.667 0.500\nNi 0.667 0.333 0.500\nI 0.667 0.333 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2CuF4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.23), 26.0\u00b0(0.14), 29.1\u00b0(1.0), 30.5\u00b0(0.57), 39.4\u00b0(0.12), 40.5\u00b0(0.29), 43.7\u00b0(0.3), 50.7\u00b0(0.16), 51.6\u00b0(0.1), 53.4\u00b0(0.4), 60.3\u00b0(0.14), 63.5\u00b0(0.09), 72.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164908", "output": "4.14 4.14 7.45\n73 73 90\nTl 0.358 0.348 0.295\nTl 0.652 0.642 0.705\nCu 0.005 0.995 -0.000\nF 0.149 0.139 0.712\nF 0.861 0.851 0.288\nF 0.005 0.495 0.000\nF 0.505 0.995 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2DyReO6.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 42.9\u00b0(0.29), 53.2\u00b0(0.43), 62.3\u00b0(0.18), 70.6\u00b0(0.18), 78.6\u00b0(0.06), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21964", "output": "5.96 5.96 5.96\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nDy 0.500 0.500 0.500\nRe 0.000 0.000 0.000\nO 0.235 0.765 0.765\nO 0.235 0.765 0.235\nO 0.765 0.235 0.765\nO 0.235 0.235 0.765\nO 0.765 0.235 0.235\nO 0.765 0.765 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br.\nThe XRD pattern shows main peaks at: 7.5\u00b0(1.0), 10.6\u00b0(0.97), 13.0\u00b0(0.4), 15.0\u00b0(0.23), 16.8\u00b0(0.67), 18.4\u00b0(0.56), 21.2\u00b0(0.19), 22.6\u00b0(0.4), 23.8\u00b0(0.31), 25.0\u00b0(0.26), 27.2\u00b0(0.22), 28.2\u00b0(0.39), 31.2\u00b0(0.3), 32.1\u00b0(0.21), 33.0\u00b0(0.13), 33.9\u00b0(0.12), 34.8\u00b0(0.21), 38.8\u00b0(0.25), 41.1\u00b0(0.21), 41.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135086", "output": "11.83 11.83 11.83\n90 90 90\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O4F2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 28.2\u00b0(0.89), 36.2\u00b0(0.98), 39.3\u00b0(0.15), 40.9\u00b0(0.16), 41.8\u00b0(0.15), 53.8\u00b0(0.56), 55.2\u00b0(0.51), 58.2\u00b0(0.15), 62.9\u00b0(0.15), 65.3\u00b0(0.07), 69.3\u00b0(0.33), 69.7\u00b0(0.1), 70.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48066", "output": "4.59 5.45 7.47\n85 88 87\nMn 0.505 0.497 0.986\nMn 0.492 0.829 0.670\nMn 0.532 0.169 0.344\nMn 0.010 0.332 0.670\nMn 0.956 0.664 0.325\nMn 0.004 0.005 0.004\nO 0.187 0.289 0.898\nO 0.300 0.790 0.898\nO 0.315 0.131 0.568\nO 0.700 0.869 0.440\nO 0.693 0.209 0.103\nO 0.803 0.709 0.104\nO 0.813 0.374 0.435\nO 0.691 0.532 0.764\nF 0.197 0.642 0.549\nF 0.796 0.022 0.765\nF 0.301 0.472 0.230\nF 0.207 0.966 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Ga5Au3.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.67), 21.6\u00b0(0.16), 25.9\u00b0(0.18), 28.5\u00b0(0.18), 31.8\u00b0(0.52), 32.9\u00b0(1.0), 37.9\u00b0(0.18), 40.7\u00b0(0.72), 41.6\u00b0(0.06), 44.0\u00b0(0.28), 46.3\u00b0(0.4), 48.9\u00b0(0.07), 52.5\u00b0(0.23), 58.9\u00b0(0.24), 63.3\u00b0(0.3), 69.2\u00b0(0.24), 72.2\u00b0(0.06), 76.3\u00b0(0.11), 78.0\u00b0(0.08), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173898", "output": "4.43 4.43 10.93\n90 90 90\nLa 0.750 0.750 0.255\nLa 0.250 0.250 0.745\nGa 0.750 0.250 -0.000\nGa 0.250 0.750 -0.000\nGa 0.750 0.750 0.873\nGa 0.250 0.250 0.127\nGa 0.250 0.750 0.500\nAu 0.750 0.750 0.646\nAu 0.250 0.250 0.354\nAu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSmRh2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.18), 36.9\u00b0(1.0), 43.6\u00b0(0.1), 53.3\u00b0(0.17), 66.6\u00b0(0.38), 78.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40106", "output": "4.87 4.87 4.87\n60 60 60\nCa 0.250 0.250 0.250\nSm 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCo2O3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.41), 24.8\u00b0(0.29), 31.0\u00b0(0.64), 34.6\u00b0(0.49), 35.7\u00b0(1.0), 40.1\u00b0(0.06), 47.2\u00b0(0.28), 55.2\u00b0(0.37), 62.7\u00b0(0.35), 66.8\u00b0(0.3), 67.5\u00b0(0.16), 88.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142636", "output": "5.76 5.76 5.18\n90 90 119\nNa 0.321 0.321 -0.000\nNa 0.679 0.679 0.500\nCo 0.994 0.334 0.520\nCo 0.666 0.006 0.020\nCo 0.334 0.994 0.520\nCo 0.006 0.666 0.020\nO 0.666 0.065 0.380\nO 0.935 0.334 0.880\nO 0.283 0.283 0.460\nO 0.717 0.717 0.960\nO 0.065 0.666 0.380\nO 0.334 0.935 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrUN2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.37), 31.6\u00b0(0.23), 32.1\u00b0(0.35), 32.9\u00b0(0.99), 38.0\u00b0(1.0), 41.4\u00b0(0.13), 54.3\u00b0(0.34), 55.3\u00b0(0.32), 64.5\u00b0(0.17), 65.4\u00b0(0.29), 65.9\u00b0(0.15), 67.2\u00b0(0.06), 69.1\u00b0(0.17), 81.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110514", "output": "5.89 5.89 5.89\n32 32 32\nZr 0.500 0.500 0.500\nU 0.000 0.000 0.000\nN 0.245 0.245 0.245\nN 0.755 0.755 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCdPd2.\nThe XRD pattern shows main peaks at: 37.1\u00b0(1.0), 53.5\u00b0(0.17), 66.9\u00b0(0.35), 79.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37232", "output": "4.85 4.85 4.85\n60 60 60\nSm 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrTe.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 28.7\u00b0(0.14), 41.0\u00b0(0.72), 48.5\u00b0(0.49), 59.3\u00b0(0.11), 65.3\u00b0(0.21), 67.2\u00b0(0.06), 74.6\u00b0(0.21), 80.0\u00b0(0.14), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36274", "output": "4.40 4.40 4.40\n60 60 60\nCr 0.000 0.000 0.000\nTe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3ZnO.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.12), 38.1\u00b0(1.0), 44.3\u00b0(0.6), 64.4\u00b0(0.37), 77.3\u00b0(0.33), 81.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191425", "output": "4.09 4.09 4.09\n90 90 90\nZn 0.500 0.500 0.500\nO 0.000 0.000 0.000\nTi 0.000 0.500 0.000\nTi 0.000 0.000 0.500\nTi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPRh.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.25), 36.0\u00b0(0.17), 39.2\u00b0(1.0), 39.8\u00b0(0.58), 46.1\u00b0(0.18), 47.7\u00b0(0.31), 51.8\u00b0(0.46), 53.3\u00b0(0.18), 60.7\u00b0(0.06), 67.3\u00b0(0.22), 71.8\u00b0(0.17), 74.7\u00b0(0.14), 76.3\u00b0(0.14), 77.5\u00b0(0.13), 86.9\u00b0(0.07), 89.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35015", "output": "3.53 3.53 5.91\n90 90 90\nNi 0.500 0.500 0.000\nNi 0.000 0.000 0.000\nP 0.500 0.000 0.752\nP 0.000 0.500 0.248\nRh 0.500 0.000 0.369\nRh 0.000 0.500 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb5W.\nThe XRD pattern shows main peaks at: 6.5\u00b0(0.18), 13.1\u00b0(0.11), 31.1\u00b0(1.0), 38.8\u00b0(0.54), 49.7\u00b0(0.29), 59.8\u00b0(0.14), 64.8\u00b0(0.12), 81.3\u00b0(0.13), 85.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124712", "output": "3.67 3.67 13.57\n90 90 120\nSb 0.667 0.333 0.117\nSb 0.667 0.333 0.586\nSb 0.333 0.667 0.383\nSb 0.333 0.667 0.914\nSb 0.000 0.000 0.750\nW 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2N3.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.28), 30.9\u00b0(0.28), 32.0\u00b0(1.0), 42.1\u00b0(0.24), 49.3\u00b0(0.29), 55.6\u00b0(0.25), 59.3\u00b0(0.27), 60.0\u00b0(0.19), 66.8\u00b0(0.06), 77.5\u00b0(0.11), 81.2\u00b0(0.18), 85.2\u00b0(0.11), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19924", "output": "3.70 3.70 5.79\n90 90 119\nU 0.333 0.667 0.758\nU 0.667 0.333 0.242\nN 0.000 0.000 0.000\nN 0.333 0.667 0.357\nN 0.667 0.333 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CdP.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.73), 28.9\u00b0(1.0), 30.6\u00b0(0.5), 32.8\u00b0(0.64), 41.3\u00b0(0.54), 42.6\u00b0(0.93), 44.2\u00b0(0.24), 46.7\u00b0(0.07), 52.2\u00b0(0.38), 55.8\u00b0(0.1), 59.8\u00b0(0.18), 62.1\u00b0(0.08), 64.0\u00b0(0.11), 67.7\u00b0(0.17), 68.7\u00b0(0.17), 69.9\u00b0(0.14), 71.4\u00b0(0.17), 76.1\u00b0(0.31), 78.8\u00b0(0.13), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68622", "output": "3.09 3.09 5.84\n90 90 90\nBe 0.000 0.000 0.677\nBe 0.000 0.000 0.323\nCd 0.500 0.500 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2CO.\nThe XRD pattern shows main peaks at: 26.5\u00b0(1.0), 27.1\u00b0(0.69), 47.6\u00b0(0.15), 48.4\u00b0(0.1), 62.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101833", "output": "3.83 4.57 6.73\n90 91 91\nH 0.399 0.088 0.831\nH 0.399 0.588 0.831\nH 0.811 0.097 0.968\nH 0.811 0.597 0.968\nH 0.899 0.088 0.331\nH 0.899 0.588 0.331\nH 0.311 0.097 0.468\nH 0.311 0.597 0.468\nC 0.686 0.093 0.819\nC 0.686 0.593 0.819\nC 0.186 0.093 0.319\nC 0.186 0.593 0.319\nO 0.795 0.843 0.710\nO 0.295 0.843 0.210\nO 0.795 0.343 0.710\nO 0.295 0.343 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbZr.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.14), 31.5\u00b0(0.29), 31.9\u00b0(0.3), 35.4\u00b0(1.0), 45.4\u00b0(0.21), 56.2\u00b0(0.17), 59.1\u00b0(0.25), 66.0\u00b0(0.23), 68.2\u00b0(0.16), 75.0\u00b0(0.05), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123456", "output": "3.28 3.28 5.62\n90 90 119\nYb 0.667 0.333 0.250\nZr 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAsS.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.53), 23.9\u00b0(0.07), 25.9\u00b0(1.0), 28.6\u00b0(0.25), 35.5\u00b0(0.11), 36.2\u00b0(0.16), 36.9\u00b0(0.39), 38.9\u00b0(0.12), 44.5\u00b0(0.06), 45.0\u00b0(0.34), 52.7\u00b0(0.19), 53.2\u00b0(0.13), 56.2\u00b0(0.07), 60.1\u00b0(0.17), 61.5\u00b0(0.06), 62.8\u00b0(0.06), 66.0\u00b0(0.1), 72.2\u00b0(0.16), 81.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115429", "output": "3.44 3.44 7.45\n90 90 90\nNa 0.000 0.000 0.661\nAs 0.000 0.000 0.285\nS 0.000 0.000 0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3AlH6.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.96), 22.8\u00b0(1.0), 32.0\u00b0(0.56), 39.0\u00b0(0.27), 39.3\u00b0(0.67), 40.4\u00b0(0.24), 45.3\u00b0(0.12), 51.3\u00b0(0.19), 52.2\u00b0(0.23), 61.2\u00b0(0.15), 62.3\u00b0(0.11), 63.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59130", "output": "5.59 5.59 5.59\n91 91 91\nLi 0.434 0.941 0.251\nLi 0.566 0.059 0.749\nLi 0.941 0.251 0.434\nLi 0.251 0.434 0.941\nLi 0.059 0.749 0.566\nLi 0.749 0.566 0.059\nAl 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nH 0.049 0.704 0.909\nH 0.296 0.091 0.951\nH 0.091 0.951 0.296\nH 0.573 0.432 0.796\nH 0.432 0.796 0.573\nH 0.796 0.573 0.432\nH 0.427 0.568 0.204\nH 0.568 0.204 0.427\nH 0.204 0.427 0.568\nH 0.909 0.049 0.704\nH 0.704 0.909 0.049\nH 0.951 0.296 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2Zn17.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.06), 28.5\u00b0(0.38), 29.5\u00b0(0.05), 33.4\u00b0(0.14), 34.6\u00b0(0.43), 35.8\u00b0(0.24), 40.4\u00b0(1.0), 41.2\u00b0(0.43), 45.4\u00b0(0.11), 54.8\u00b0(0.07), 58.9\u00b0(0.17), 66.0\u00b0(0.17), 73.0\u00b0(0.16), 74.5\u00b0(0.17), 86.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155075", "output": "6.79 6.79 6.79\n82 82 82\nU 0.337 0.337 0.337\nU 0.663 0.663 0.663\nZn 0.839 0.355 0.355\nZn 0.645 0.161 0.645\nZn 0.161 0.645 0.645\nZn 0.645 0.645 0.161\nZn 0.297 0.000 0.703\nZn -0.000 0.703 0.297\nZn 0.703 0.297 -0.000\nZn 0.703 -0.000 0.297\nZn -0.000 0.297 0.703\nZn 0.297 0.703 -0.000\nZn -0.000 0.000 0.500\nZn -0.000 0.500 -0.000\nZn 0.500 -0.000 0.000\nZn 0.898 0.898 0.898\nZn 0.102 0.102 0.102\nZn 0.355 0.355 0.839\nZn 0.355 0.839 0.355"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTiGe.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.14), 28.1\u00b0(0.15), 31.4\u00b0(0.57), 33.5\u00b0(0.64), 34.9\u00b0(0.26), 36.7\u00b0(0.74), 39.3\u00b0(1.0), 45.0\u00b0(0.67), 58.2\u00b0(0.22), 58.5\u00b0(0.25), 59.4\u00b0(0.35), 65.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16248", "output": "4.03 4.03 8.22\n104 104 90\nY 0.674 0.674 0.348\nY 0.326 0.326 0.652\nTi -0.000 0.500 0.000\nTi 0.500 0.000 0.000\nGe 0.124 0.124 0.247\nGe 0.876 0.876 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se4.\nThe XRD pattern shows main peaks at: 2.4\u00b0(1.0), 4.8\u00b0(0.09), 12.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29056", "output": "3.44 3.44 36.54\n89 90 119\nTe 0.333 0.667 0.338\nTe 0.667 0.333 0.037\nTe 0.667 0.333 0.139\nTe 0.333 0.667 0.236\nMo 0.333 0.667 0.088\nW 0.333 0.667 0.475\nW 0.667 0.333 0.287\nW 0.667 0.333 0.653\nSe 0.333 0.667 0.698\nSe 0.667 0.333 0.430\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2FeSi2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.07), 28.0\u00b0(0.25), 33.6\u00b0(0.15), 34.7\u00b0(1.0), 38.0\u00b0(0.15), 39.5\u00b0(0.13), 40.8\u00b0(0.08), 42.1\u00b0(0.31), 45.7\u00b0(0.17), 57.0\u00b0(0.07), 57.9\u00b0(0.07), 58.7\u00b0(0.15), 60.9\u00b0(0.21), 61.9\u00b0(0.06), 67.8\u00b0(0.19), 77.3\u00b0(0.06), 79.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179396", "output": "5.53 5.53 5.53\n137 122 73\nY 0.699 0.199 0.500\nY 0.301 0.801 0.500\nFe 0.000 0.000 0.000\nSi 0.241 0.500 0.741\nSi 0.759 0.500 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2HfO3.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.25), 26.0\u00b0(0.12), 31.3\u00b0(1.0), 36.1\u00b0(0.62), 36.6\u00b0(0.28), 38.2\u00b0(0.06), 52.0\u00b0(0.21), 52.4\u00b0(0.37), 61.9\u00b0(0.3), 62.6\u00b0(0.16), 65.3\u00b0(0.18), 76.6\u00b0(0.06), 85.0\u00b0(0.06), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135093", "output": "7.77 7.77 7.77\n153 153 37\nSr 0.663 0.663 -0.000\nSr 0.337 0.337 0.000\nHf 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.149 0.149 0.000\nO 0.851 0.851 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCuSe2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.19), 22.6\u00b0(0.6), 29.3\u00b0(0.72), 30.7\u00b0(1.0), 31.9\u00b0(0.63), 33.2\u00b0(0.16), 34.5\u00b0(0.82), 36.1\u00b0(0.47), 38.0\u00b0(0.2), 38.3\u00b0(0.41), 39.0\u00b0(0.28), 39.4\u00b0(0.41), 39.9\u00b0(0.18), 40.9\u00b0(0.18), 45.6\u00b0(0.34), 47.2\u00b0(0.24), 50.4\u00b0(0.18), 50.8\u00b0(0.34), 55.2\u00b0(0.13), 65.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97586", "output": "6.67 7.24 7.53\n90 90 96\nCe 0.690 0.299 0.548\nCe 0.310 0.201 0.048\nCe 0.310 0.701 0.452\nCe 0.690 0.799 0.952\nCu 0.059 0.539 0.838\nCu 0.941 0.461 0.162\nCu 0.059 0.039 0.662\nCu 0.941 0.961 0.338\nSe 0.413 -0.000 0.725\nSe 0.413 0.500 0.775\nSe 0.587 0.500 0.225\nSe 0.587 0.000 0.275\nSe 0.897 0.715 0.610\nSe 0.103 0.785 0.110\nSe 0.103 0.285 0.390\nSe 0.897 0.215 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCo3B.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.05), 40.4\u00b0(1.0), 47.0\u00b0(0.53), 68.7\u00b0(0.31), 82.8\u00b0(0.32), 87.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189545", "output": "3.87 3.87 3.87\n90 90 90\nB 0.500 0.500 0.500\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.500 0.500 0.000\nZr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3Mo.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.08), 18.0\u00b0(0.09), 24.2\u00b0(0.12), 32.3\u00b0(0.12), 34.9\u00b0(0.92), 36.4\u00b0(0.6), 37.2\u00b0(1.0), 39.5\u00b0(0.69), 49.5\u00b0(0.08), 51.3\u00b0(0.65), 62.5\u00b0(0.5), 64.1\u00b0(0.13), 66.1\u00b0(0.2), 67.6\u00b0(0.2), 70.6\u00b0(0.08), 76.0\u00b0(0.15), 76.5\u00b0(0.27), 77.4\u00b0(0.08), 85.9\u00b0(0.21), 87.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123501", "output": "2.91 5.54 4.93\n90 90 90\nU 0.500 0.397 0.250\nU 0.500 0.600 0.750\nU 0.000 0.912 0.250\nMo 0.000 0.091 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeIrOs2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.14), 26.9\u00b0(0.07), 32.2\u00b0(0.13), 35.0\u00b0(0.42), 40.9\u00b0(0.15), 42.4\u00b0(1.0), 46.2\u00b0(0.42), 55.5\u00b0(0.07), 63.3\u00b0(0.19), 67.3\u00b0(0.15), 75.0\u00b0(0.12), 78.2\u00b0(0.09), 80.2\u00b0(0.14), 81.8\u00b0(0.08), 82.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71053", "output": "2.78 2.78 6.63\n90 90 90\nBe 0.000 0.000 0.506\nIr 0.500 0.500 0.710\nOs 0.000 0.000 0.005\nOs 0.500 0.500 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2S3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.16), 22.4\u00b0(0.35), 23.5\u00b0(0.2), 24.8\u00b0(1.0), 25.2\u00b0(0.51), 27.2\u00b0(0.18), 28.4\u00b0(0.79), 31.6\u00b0(0.47), 32.8\u00b0(0.21), 33.8\u00b0(0.21), 35.5\u00b0(0.26), 36.3\u00b0(0.11), 38.8\u00b0(0.14), 39.7\u00b0(0.27), 45.1\u00b0(0.24), 46.3\u00b0(0.41), 47.3\u00b0(0.12), 48.8\u00b0(0.11), 52.3\u00b0(0.24), 58.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154954", "output": "4.02 11.13 11.37\n90 90 90\nBi 0.750 0.674 0.491\nBi 0.250 0.174 0.009\nBi 0.250 0.326 0.509\nBi 0.750 0.826 0.991\nBi 0.250 0.967 0.337\nBi 0.750 0.467 0.163\nBi 0.750 0.033 0.663\nBi 0.250 0.533 0.837\nS 0.750 0.057 0.122\nS 0.250 0.557 0.378\nS 0.250 0.630 0.050\nS 0.750 0.130 0.450\nS 0.750 0.370 0.950\nS 0.250 0.306 0.216\nS 0.750 0.694 0.784\nS 0.250 0.194 0.716\nS 0.750 0.443 0.622\nS 0.750 0.806 0.284\nS 0.250 0.870 0.550\nS 0.250 0.943 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbInCu4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.08), 35.4\u00b0(0.54), 41.7\u00b0(1.0), 43.7\u00b0(0.2), 63.5\u00b0(0.21), 67.8\u00b0(0.3), 74.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56276", "output": "5.08 5.08 5.08\n59 60 59\nYb 0.250 0.250 0.250\nIn 0.000 0.000 0.000\nCu 0.625 0.125 0.625\nCu 0.625 0.625 0.625\nCu 0.625 0.625 0.125\nCu 0.125 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Tl.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.11), 30.6\u00b0(0.4), 33.2\u00b0(0.32), 33.9\u00b0(1.0), 38.8\u00b0(0.22), 44.9\u00b0(0.08), 52.1\u00b0(0.28), 61.7\u00b0(0.05), 63.2\u00b0(0.3), 63.6\u00b0(0.17), 86.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123258", "output": "3.51 3.51 10.80\n90 90 120\nEr 0.333 0.667 0.240\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.760\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTmIr2.\nThe XRD pattern shows main peaks at: 37.4\u00b0(1.0), 53.9\u00b0(0.17), 67.5\u00b0(0.33), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162059", "output": "4.81 4.81 4.81\n59 60 59\nY 0.750 0.750 0.750\nTm 0.250 0.250 0.250\nIr -0.000 0.000 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3S4.\nThe XRD pattern shows main peaks at: 11.2\u00b0(1.0), 29.7\u00b0(0.14), 34.1\u00b0(0.07), 35.8\u00b0(0.15), 41.1\u00b0(0.59), 44.3\u00b0(0.06), 48.9\u00b0(0.26), 53.3\u00b0(0.1), 56.6\u00b0(0.09), 58.4\u00b0(0.09), 72.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152749", "output": "9.10 9.10 3.25\n90 90 119\nV 0.488 0.116 0.250\nV 0.883 0.372 0.250\nV 0.628 0.512 0.250\nV 0.512 0.884 0.750\nV 0.117 0.628 0.750\nV 0.372 0.488 0.750\nS 0.345 0.293 0.250\nS 0.707 0.052 0.250\nS 0.948 0.655 0.250\nS 0.655 0.707 0.750\nS 0.293 0.948 0.750\nS 0.052 0.345 0.750\nS 0.333 0.667 0.250\nS 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3C.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 28.8\u00b0(0.71), 41.6\u00b0(0.29), 43.1\u00b0(0.21), 47.5\u00b0(0.08), 48.5\u00b0(0.09), 50.0\u00b0(0.06), 52.7\u00b0(0.1), 59.7\u00b0(0.06), 60.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125380", "output": "3.78 4.86 3.74\n27 68 81\nH 0.719 0.276 0.258\nH 0.291 0.615 0.645\nH -0.010 0.610 0.347\nC 0.000 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnFeTe.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.38), 30.6\u00b0(0.37), 43.8\u00b0(1.0), 51.9\u00b0(0.18), 54.4\u00b0(0.09), 63.7\u00b0(0.16), 70.2\u00b0(0.07), 72.3\u00b0(0.11), 80.6\u00b0(0.29), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36256", "output": "4.13 4.13 4.13\n60 60 60\nMn 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Zn.\nThe XRD pattern shows main peaks at: 6.3\u00b0(1.0), 12.6\u00b0(0.11), 32.7\u00b0(0.13), 33.3\u00b0(0.05), 38.0\u00b0(0.43), 41.8\u00b0(0.12), 58.4\u00b0(0.09), 71.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94399", "output": "3.16 3.16 14.08\n90 90 120\nMg 0.667 0.333 0.777\nMg 0.333 0.667 0.592\nMg 0.667 0.333 0.408\nMg 0.333 0.667 0.223\nZn 0.333 0.667 0.931\nZn 0.667 0.333 0.069"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrFeO4.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 36.9\u00b0(0.28), 38.4\u00b0(0.08), 44.6\u00b0(0.69), 48.6\u00b0(0.09), 58.6\u00b0(0.13), 64.2\u00b0(0.14), 65.5\u00b0(0.14), 68.8\u00b0(0.07), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92255", "output": "2.87 5.04 4.93\n80 90 106\nLi 0.503 0.006 0.494\nLi -0.003 -0.006 0.006\nCr 0.750 0.500 0.750\nFe 0.250 0.500 0.250\nO 0.863 0.727 0.375\nO 0.637 0.273 0.125\nO 0.365 0.729 0.879\nO 0.135 0.271 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3B4W3.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.15), 27.7\u00b0(0.12), 32.6\u00b0(0.68), 34.6\u00b0(0.62), 40.5\u00b0(1.0), 41.5\u00b0(0.2), 43.2\u00b0(0.75), 46.7\u00b0(0.46), 57.1\u00b0(0.2), 62.3\u00b0(0.15), 67.3\u00b0(0.21), 69.4\u00b0(0.2), 71.2\u00b0(0.19), 71.5\u00b0(0.2), 73.1\u00b0(0.09), 76.8\u00b0(0.25), 86.1\u00b0(0.12), 89.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100341", "output": "6.15 6.15 3.23\n90 90 90\nTa 0.497 0.999 0.000\nTa 0.001 0.503 0.000\nTa 0.826 0.174 0.500\nB 0.390 0.610 0.000\nB 0.610 0.390 0.000\nB 0.113 0.112 0.000\nB 0.888 0.887 0.000\nW 0.176 0.824 0.500\nW 0.672 0.673 0.500\nW 0.327 0.328 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2GeSe4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.36), 25.8\u00b0(0.43), 26.9\u00b0(0.13), 29.3\u00b0(0.23), 30.7\u00b0(0.48), 33.3\u00b0(1.0), 35.2\u00b0(0.71), 38.0\u00b0(0.39), 41.6\u00b0(0.14), 43.8\u00b0(0.32), 46.0\u00b0(0.29), 50.5\u00b0(0.34), 53.0\u00b0(0.18), 53.5\u00b0(0.12), 56.4\u00b0(0.16), 61.2\u00b0(0.18), 62.5\u00b0(0.12), 72.7\u00b0(0.14), 75.3\u00b0(0.15), 76.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152734", "output": "6.91 6.79 7.89\n73 90 90\nYb 0.750 0.266 0.061\nYb 0.250 0.734 0.939\nYb 0.750 0.276 0.554\nYb 0.250 0.724 0.446\nGe 0.750 0.741 0.189\nGe 0.250 0.259 0.811\nSe 0.750 0.933 0.886\nSe 0.250 0.067 0.114\nSe 0.750 0.926 0.400\nSe 0.250 0.074 0.600\nSe 0.008 0.497 0.250\nSe 0.508 0.503 0.750\nSe 0.992 0.503 0.750\nSe 0.492 0.497 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LiSe.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.11), 21.7\u00b0(0.31), 30.9\u00b0(1.0), 36.4\u00b0(0.06), 38.1\u00b0(0.1), 44.3\u00b0(0.19), 49.9\u00b0(0.14), 55.0\u00b0(0.4), 64.5\u00b0(0.11), 68.9\u00b0(0.07), 73.2\u00b0(0.17), 89.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179138", "output": "5.78 5.78 5.78\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nLi -0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTiMo2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.18), 34.4\u00b0(0.09), 39.9\u00b0(1.0), 53.6\u00b0(0.05), 57.7\u00b0(0.16), 72.4\u00b0(0.31), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190965", "output": "3.19 4.52 4.52\n90 90 90\nMo 0.000 0.000 0.500\nMo -0.000 0.500 0.000\nTi 0.500 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiRh.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 39.0\u00b0(0.6), 42.0\u00b0(0.19), 44.5\u00b0(0.85), 58.7\u00b0(0.33), 70.7\u00b0(0.12), 74.6\u00b0(0.16), 78.5\u00b0(0.17), 83.8\u00b0(0.06), 85.8\u00b0(0.14), 87.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78686", "output": "2.66 2.66 4.30\n90 90 120\nLi 0.333 0.667 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTiTcRh.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.21), 40.6\u00b0(1.0), 48.0\u00b0(0.1), 58.8\u00b0(0.16), 73.9\u00b0(0.33), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187378", "output": "4.44 4.44 4.44\n60 60 60\nTi 0.250 0.250 0.250\nRh -0.000 -0.000 -0.000\nTc 0.500 0.500 0.500\nTa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Os.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.16), 29.7\u00b0(0.53), 34.9\u00b0(0.23), 40.5\u00b0(0.27), 44.3\u00b0(0.25), 46.5\u00b0(1.0), 57.6\u00b0(0.11), 59.4\u00b0(0.14), 61.6\u00b0(0.15), 73.7\u00b0(0.18), 81.4\u00b0(0.07), 83.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100737", "output": "5.14 5.14 4.09\n90 90 120\nMn 0.838 0.162 0.750\nMn 0.324 0.162 0.750\nMn 0.838 0.676 0.750\nMn 0.162 0.838 0.250\nMn 0.676 0.838 0.250\nMn 0.162 0.324 0.250\nOs 0.667 0.333 0.250\nOs 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSi2Ir2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.32), 27.6\u00b0(0.33), 29.8\u00b0(0.1), 31.2\u00b0(0.83), 34.2\u00b0(0.67), 34.9\u00b0(1.0), 42.7\u00b0(0.75), 47.4\u00b0(0.29), 50.4\u00b0(0.23), 51.1\u00b0(0.24), 51.6\u00b0(0.12), 55.8\u00b0(0.33), 62.0\u00b0(0.25), 64.0\u00b0(0.08), 68.2\u00b0(0.2), 68.7\u00b0(0.09), 71.0\u00b0(0.16), 73.2\u00b0(0.24), 81.6\u00b0(0.12), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150859", "output": "4.23 4.23 10.01\n90 90 90\nLa 0.250 0.250 0.744\nLa 0.750 0.750 0.256\nSi 0.250 0.250 0.128\nSi 0.750 0.750 0.872\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nIr 0.250 0.250 0.374\nIr 0.750 0.750 0.626\nIr 0.750 0.250 0.000\nIr 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: I.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.46), 30.0\u00b0(1.0), 39.3\u00b0(0.26), 45.9\u00b0(0.33), 46.5\u00b0(0.29), 48.6\u00b0(0.07), 56.8\u00b0(0.09), 62.4\u00b0(0.12), 64.2\u00b0(0.11), 65.6\u00b0(0.23), 69.1\u00b0(0.1), 75.9\u00b0(0.15), 78.0\u00b0(0.07), 89.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135665", "output": "3.24 3.24 7.49\n90 90 90\nI 0.000 0.000 0.750\nI 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCoSi2.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.19), 28.0\u00b0(0.26), 34.3\u00b0(0.34), 39.5\u00b0(0.09), 44.5\u00b0(1.0), 45.3\u00b0(0.82), 49.0\u00b0(0.74), 49.7\u00b0(0.32), 68.2\u00b0(0.13), 69.7\u00b0(0.08), 78.4\u00b0(0.1), 79.0\u00b0(0.18), 79.8\u00b0(0.19), 84.7\u00b0(0.07), 87.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108144", "output": "4.46 4.58 4.57\n89 90 90\nCr 0.637 0.877 0.101\nCr 0.137 0.123 0.899\nCo 0.363 0.637 0.610\nCo 0.863 0.363 0.390\nSi 0.657 0.360 0.909\nSi 0.157 0.640 0.091\nSi 0.343 0.161 0.416\nSi 0.843 0.839 0.584"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Se.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.87), 21.3\u00b0(0.92), 25.8\u00b0(0.51), 29.0\u00b0(0.17), 36.3\u00b0(1.0), 37.3\u00b0(0.79), 40.2\u00b0(0.38), 43.3\u00b0(0.13), 47.9\u00b0(0.23), 49.5\u00b0(0.12), 53.0\u00b0(0.27), 64.6\u00b0(0.13), 66.6\u00b0(0.26), 67.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118803", "output": "4.82 4.82 6.15\n89 89 59\nNa 0.943 0.413 0.080\nNa 0.610 0.080 0.431\nNa 0.277 0.746 0.729\nSe 0.944 0.413 0.580"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBeSi2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.1), 26.1\u00b0(0.96), 34.1\u00b0(0.06), 40.3\u00b0(1.0), 42.7\u00b0(0.22), 48.9\u00b0(0.28), 56.3\u00b0(0.24), 60.0\u00b0(0.1), 65.0\u00b0(0.14), 66.9\u00b0(0.21), 71.7\u00b0(0.09), 76.6\u00b0(0.16), 81.0\u00b0(0.08), 85.6\u00b0(0.23), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71618", "output": "4.99 4.99 4.99\n136 136 63\nZr 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTl2GaF6.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.41), 29.9\u00b0(1.0), 36.8\u00b0(0.34), 42.7\u00b0(0.36), 48.1\u00b0(0.2), 53.0\u00b0(0.46), 62.0\u00b0(0.23), 66.2\u00b0(0.1), 70.3\u00b0(0.2), 74.3\u00b0(0.12), 78.2\u00b0(0.07), 85.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38098", "output": "5.99 5.99 5.99\n60 60 60\nNa 0.500 0.500 0.500\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nGa 0.000 0.000 0.000\nF 0.228 0.772 0.772\nF 0.228 0.772 0.228\nF 0.772 0.228 0.772\nF 0.772 0.772 0.228\nF 0.228 0.228 0.772\nF 0.772 0.228 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLu.\nThe XRD pattern shows main peaks at: 16.5\u00b0(1.0), 31.5\u00b0(0.67), 33.4\u00b0(0.21), 35.8\u00b0(0.96), 46.6\u00b0(0.44), 51.1\u00b0(0.06), 56.1\u00b0(0.14), 58.9\u00b0(0.22), 61.2\u00b0(0.2), 65.7\u00b0(0.08), 66.9\u00b0(0.16), 68.3\u00b0(0.16), 75.8\u00b0(0.11), 78.9\u00b0(0.09), 87.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132093", "output": "3.28 3.28 5.36\n90 90 119\nLi 0.667 0.333 0.750\nLu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAuSeO.\nThe XRD pattern shows main peaks at: 9.2\u00b0(1.0), 18.5\u00b0(0.37), 27.9\u00b0(0.21), 29.2\u00b0(0.31), 31.8\u00b0(0.55), 33.3\u00b0(0.53), 36.1\u00b0(0.27), 37.1\u00b0(0.49), 42.9\u00b0(0.27), 46.7\u00b0(0.45), 47.5\u00b0(0.14), 49.7\u00b0(0.31), 50.1\u00b0(0.19), 54.4\u00b0(0.16), 58.3\u00b0(0.18), 59.5\u00b0(0.09), 60.5\u00b0(0.12), 75.8\u00b0(0.09), 76.4\u00b0(0.09), 78.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159939", "output": "3.97 3.97 9.58\n90 90 90\nY 0.122 0.378 0.115\nY 0.622 0.878 0.885\nAu 0.873 0.127 0.500\nAu 0.373 0.627 0.500\nSe 0.622 0.878 0.277\nSe 0.122 0.378 0.723\nO 0.623 0.377 0.000\nO 0.123 0.877 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SrCl.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.14), 27.4\u00b0(1.0), 33.7\u00b0(0.05), 39.1\u00b0(0.2), 43.9\u00b0(0.08), 48.4\u00b0(0.41), 56.5\u00b0(0.13), 63.9\u00b0(0.17), 77.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185860", "output": "6.52 6.52 6.52\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTiVOs.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.44), 40.7\u00b0(1.0), 48.2\u00b0(0.24), 59.0\u00b0(0.18), 74.2\u00b0(0.35), 88.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191146", "output": "4.43 4.43 4.43\n60 60 60\nTi 0.750 0.750 0.750\nV -0.000 0.000 0.000\nOs 0.500 0.500 0.500\nTa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAlPd.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.12), 22.9\u00b0(0.1), 23.3\u00b0(0.14), 26.8\u00b0(0.24), 28.6\u00b0(0.08), 33.5\u00b0(0.57), 35.3\u00b0(1.0), 37.2\u00b0(0.22), 40.5\u00b0(0.17), 41.2\u00b0(0.33), 42.7\u00b0(0.14), 46.3\u00b0(0.17), 53.3\u00b0(0.13), 53.7\u00b0(0.1), 55.2\u00b0(0.07), 56.7\u00b0(0.14), 63.7\u00b0(0.13), 66.9\u00b0(0.09), 69.9\u00b0(0.16), 71.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171045", "output": "4.38 6.81 7.77\n90 90 90\nTm 0.750 0.468 0.180\nTm 0.750 0.968 0.320\nTm 0.250 0.532 0.820\nTm 0.250 0.032 0.680\nAl 0.750 0.356 0.562\nAl 0.750 0.856 0.938\nAl 0.250 0.644 0.438\nAl 0.250 0.144 0.062\nPd 0.750 0.233 0.882\nPd 0.750 0.733 0.618\nPd 0.250 0.767 0.118\nPd 0.250 0.267 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGaH2.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 35.4\u00b0(0.4), 37.6\u00b0(0.13), 45.6\u00b0(0.05), 50.9\u00b0(0.14), 52.6\u00b0(0.21), 60.9\u00b0(0.3), 63.9\u00b0(0.09), 65.0\u00b0(0.11), 83.3\u00b0(0.06), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134906", "output": "3.59 3.59 4.78\n90 90 90\nSr 0.500 0.500 0.565\nGa 0.000 0.000 0.007\nH 0.000 0.000 0.372\nH 0.500 0.500 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7Ga.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.1), 15.2\u00b0(0.08), 31.9\u00b0(1.0), 39.7\u00b0(0.55), 48.1\u00b0(0.29), 50.3\u00b0(0.14), 55.4\u00b0(0.21), 57.6\u00b0(0.18), 60.9\u00b0(0.14), 64.0\u00b0(0.06), 67.2\u00b0(0.1), 72.1\u00b0(0.09), 82.8\u00b0(0.12), 84.2\u00b0(0.05), 85.5\u00b0(0.05), 88.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129958", "output": "3.57 5.82 7.26\n90 90 90\nPu 0.714 0.270 0.235\nPu 0.000 0.500 0.000\nPu 0.714 0.730 0.765\nPu 0.500 0.000 0.000\nPu 0.286 0.270 0.765\nPu 0.500 0.500 0.500\nPu 0.286 0.730 0.235\nGa 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaVO2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.28), 28.3\u00b0(0.46), 28.9\u00b0(0.17), 32.3\u00b0(1.0), 40.9\u00b0(0.25), 41.3\u00b0(0.46), 43.8\u00b0(0.08), 50.8\u00b0(0.33), 52.7\u00b0(0.28), 58.5\u00b0(0.06), 59.9\u00b0(0.13), 67.5\u00b0(0.15), 69.6\u00b0(0.22), 74.2\u00b0(0.11), 75.0\u00b0(0.08), 82.6\u00b0(0.08), 83.8\u00b0(0.14), 88.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117608", "output": "3.09 3.09 6.31\n90 90 90\nBa 0.000 0.000 0.327\nV 0.500 0.500 0.809\nO 0.000 0.000 0.767\nO 0.500 0.500 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeMo.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.6), 28.6\u00b0(0.23), 34.7\u00b0(0.27), 37.7\u00b0(1.0), 43.5\u00b0(0.13), 45.6\u00b0(0.47), 56.9\u00b0(0.14), 62.2\u00b0(0.15), 64.2\u00b0(0.07), 69.9\u00b0(0.1), 70.6\u00b0(0.14), 75.1\u00b0(0.12), 79.0\u00b0(0.14), 80.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66936", "output": "2.98 2.98 6.24\n90 90 119\nSc 0.333 0.667 0.677\nBe 0.000 0.000 0.019\nMo 0.667 0.333 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3ErCl6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.84), 16.2\u00b0(0.89), 22.9\u00b0(0.86), 27.0\u00b0(0.06), 32.7\u00b0(1.0), 36.7\u00b0(0.1), 40.3\u00b0(0.07), 46.9\u00b0(0.66), 58.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104801", "output": "7.75 7.75 7.75\n60 60 59\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nCl 0.764 0.236 0.236\nCl 0.236 0.236 0.764\nCl 0.236 0.764 0.764\nCl 0.236 0.764 0.236\nCl 0.764 0.236 0.764\nCl 0.764 0.764 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe2Zn.\nThe XRD pattern shows main peaks at: 25.6\u00b0(1.0), 42.3\u00b0(0.97), 50.1\u00b0(0.5), 61.4\u00b0(0.16), 67.7\u00b0(0.17), 77.5\u00b0(0.32), 83.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74268", "output": "4.27 4.27 4.27\n120 120 89\nZr 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nZn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCdRh2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.06), 39.1\u00b0(1.0), 56.5\u00b0(0.16), 70.8\u00b0(0.34), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40065", "output": "4.61 4.61 4.61\n60 60 60\nTl 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMnS.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.15), 35.2\u00b0(1.0), 45.9\u00b0(0.41), 47.5\u00b0(0.12), 59.1\u00b0(0.21), 68.2\u00b0(0.23), 77.9\u00b0(0.18), 80.3\u00b0(0.08), 85.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184264", "output": "3.95 3.95 3.83\n90 90 120\nY 0.000 -0.000 -0.000\nMn 0.333 0.667 0.500\nS 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaOs3.\nThe XRD pattern shows main peaks at: 36.9\u00b0(0.24), 40.3\u00b0(0.25), 42.3\u00b0(1.0), 55.8\u00b0(0.15), 66.5\u00b0(0.17), 74.7\u00b0(0.18), 80.8\u00b0(0.21), 82.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110043", "output": "5.62 5.62 4.47\n90 90 120\nTa 0.333 0.667 0.750\nTa 0.667 0.333 0.250\nOs 0.166 0.331 0.250\nOs 0.669 0.834 0.250\nOs 0.166 0.834 0.250\nOs 0.834 0.669 0.750\nOs 0.331 0.166 0.750\nOs 0.834 0.166 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2O.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.88), 30.5\u00b0(0.19), 31.2\u00b0(1.0), 31.5\u00b0(0.61), 35.8\u00b0(0.43), 42.7\u00b0(0.59), 44.2\u00b0(0.13), 45.0\u00b0(0.47), 48.2\u00b0(0.35), 49.2\u00b0(0.23), 58.0\u00b0(0.12), 58.6\u00b0(0.14), 59.4\u00b0(0.25), 65.2\u00b0(0.11), 67.3\u00b0(0.16), 67.9\u00b0(0.22), 71.8\u00b0(0.11), 72.5\u00b0(0.18), 76.6\u00b0(0.14), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136678", "output": "2.97 2.86 6.38\n90 80 90\nGa -0.128 0.000 -0.101\nGa 0.224 0.000 0.404\nO 0.304 0.000 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBa2TaO6.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 42.5\u00b0(0.19), 52.7\u00b0(0.36), 61.5\u00b0(0.14), 70.0\u00b0(0.14), 77.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170282", "output": "6.01 6.01 6.03\n119 119 90\nBa 0.250 0.750 0.500\nBa 0.750 0.250 0.500\nTb 0.500 0.500 -0.000\nTa -0.000 -0.000 -0.000\nO 0.207 0.263 -0.000\nO 0.793 0.737 0.000\nO 0.737 0.207 -0.000\nO 0.263 0.793 0.000\nO 0.235 0.235 0.471\nO 0.765 0.765 0.529"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeHg.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.22), 23.6\u00b0(0.74), 33.1\u00b0(1.0), 41.5\u00b0(0.33), 46.8\u00b0(0.08), 47.9\u00b0(0.2), 48.3\u00b0(0.11), 53.0\u00b0(0.16), 54.1\u00b0(0.23), 64.3\u00b0(0.18), 65.5\u00b0(0.09), 69.5\u00b0(0.08), 70.4\u00b0(0.21), 78.0\u00b0(0.08), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67900", "output": "4.35 4.35 3.88\n90 90 120\nCa 0.333 0.667 0.667\nBe 0.000 0.000 0.167\nHg 0.667 0.333 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmGeAu.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.36), 34.1\u00b0(1.0), 40.7\u00b0(0.74), 44.5\u00b0(0.23), 49.1\u00b0(0.07), 50.7\u00b0(0.06), 54.1\u00b0(0.28), 61.9\u00b0(0.08), 66.9\u00b0(0.16), 69.8\u00b0(0.3), 74.0\u00b0(0.13), 76.7\u00b0(0.09), 88.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93758", "output": "4.44 4.44 7.20\n90 90 119\nTm 1.000 0.000 0.501\nTm 0.000 1.000 0.001\nGe 0.333 0.667 0.794\nGe 0.667 0.333 0.294\nAu 0.333 0.667 0.203\nAu 0.667 0.333 0.703"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Au.\nThe XRD pattern shows main peaks at: 13.3\u00b0(1.0), 26.8\u00b0(0.19), 30.0\u00b0(0.14), 32.9\u00b0(0.31), 35.5\u00b0(0.21), 40.7\u00b0(0.22), 42.8\u00b0(0.12), 45.0\u00b0(0.09), 47.1\u00b0(0.2), 51.4\u00b0(0.07), 53.2\u00b0(0.2), 62.3\u00b0(0.09), 73.8\u00b0(0.07), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116254", "output": "2.98 2.74 6.65\n90 90 90\nLi -0.033 0.000 0.689\nLi -0.033 0.000 0.311\nAu 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGe2Ru2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.07), 29.4\u00b0(0.05), 33.9\u00b0(0.66), 34.5\u00b0(1.0), 35.7\u00b0(0.08), 42.1\u00b0(0.58), 46.9\u00b0(0.16), 50.0\u00b0(0.14), 55.1\u00b0(0.32), 61.0\u00b0(0.21), 63.3\u00b0(0.22), 72.0\u00b0(0.23), 75.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18212", "output": "4.30 4.30 5.88\n111 111 90\nNd 0.000 0.000 0.000\nGe 0.633 0.633 0.265\nGe 0.367 0.367 0.735\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Ni3Se4.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 17.3\u00b0(0.62), 18.3\u00b0(0.52), 19.8\u00b0(0.34), 24.2\u00b0(0.07), 27.6\u00b0(0.17), 29.8\u00b0(0.81), 30.4\u00b0(0.39), 34.4\u00b0(0.34), 36.3\u00b0(0.63), 37.1\u00b0(0.38), 38.5\u00b0(0.76), 43.4\u00b0(0.26), 44.5\u00b0(0.57), 46.1\u00b0(0.2), 52.6\u00b0(0.15), 55.6\u00b0(0.07), 56.9\u00b0(0.07), 58.5\u00b0(0.21), 61.4\u00b0(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175830", "output": "13.97 13.30 6.04\n83 71 25\nK 0.074 0.074 0.926\nK 0.926 0.926 0.074\nK 0.176 0.176 0.324\nK 0.324 0.324 0.176\nNi 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nNi 0.749 0.749 0.251\nNi 0.251 0.251 0.749\nNi 0.501 0.501 0.999\nNi 0.999 0.999 0.501\nSe 0.278 0.601 0.388\nSe 0.388 0.733 0.278\nSe 0.601 0.278 0.733\nSe 0.733 0.388 0.601\nSe 0.972 0.649 0.862\nSe 0.862 0.517 0.972\nSe 0.649 0.972 0.517\nSe 0.517 0.862 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaCl3.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.26), 23.6\u00b0(0.34), 29.0\u00b0(0.68), 33.6\u00b0(1.0), 48.3\u00b0(0.68), 60.2\u00b0(0.21), 70.7\u00b0(0.09), 80.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172386", "output": "7.53 7.53 7.53\n90 119 119\nK -0.000 0.750 0.750\nK -0.000 0.250 0.250\nCa 0.500 -0.000 0.500\nCa 0.500 0.500 -0.000\nCl 0.000 0.750 0.250\nCl 1.000 0.250 0.750\nCl 0.500 0.750 0.750\nCl 0.500 0.250 0.250\nCl 0.500 0.750 0.250\nCl 0.500 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TaAgBr6.\nThe XRD pattern shows main peaks at: 16.4\u00b0(1.0), 23.2\u00b0(0.28), 28.6\u00b0(0.2), 33.1\u00b0(1.0), 37.1\u00b0(0.52), 47.5\u00b0(0.7), 50.6\u00b0(0.13), 59.1\u00b0(0.24), 69.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105021", "output": "7.66 7.66 7.66\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nTa 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nBr 0.258 0.258 0.742\nBr 0.258 0.742 0.742\nBr 0.742 0.742 0.258\nBr 0.258 0.742 0.258\nBr 0.742 0.258 0.742\nBr 0.742 0.258 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMn4Cu3O12.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.16), 35.0\u00b0(1.0), 39.3\u00b0(0.09), 43.2\u00b0(0.08), 50.3\u00b0(0.27), 62.7\u00b0(0.43), 73.9\u00b0(0.13), 84.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119072", "output": "6.28 6.28 6.28\n109 109 109\nTb 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nMn 0.500 0.000 -0.000\nMn -0.000 0.500 0.000\nMn 0.000 0.000 0.500\nCu 0.500 0.500 0.000\nCu 0.500 0.000 0.500\nCu -0.000 0.500 0.500\nO 0.475 0.178 0.298\nO 0.525 0.822 0.702\nO 0.298 0.120 0.822\nO 0.702 0.880 0.178\nO 0.298 0.475 0.178\nO 0.178 0.298 0.475\nO 0.822 0.298 0.120\nO 0.178 0.702 0.880\nO 0.120 0.822 0.298\nO 0.822 0.702 0.525\nO 0.702 0.525 0.822\nO 0.880 0.178 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCrN.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.09), 31.8\u00b0(0.32), 36.5\u00b0(0.25), 38.3\u00b0(1.0), 41.9\u00b0(0.76), 47.5\u00b0(0.27), 56.8\u00b0(0.27), 60.8\u00b0(0.25), 63.0\u00b0(0.06), 66.8\u00b0(0.05), 70.3\u00b0(0.07), 71.0\u00b0(0.07), 73.1\u00b0(0.12), 74.2\u00b0(0.27), 78.6\u00b0(0.12), 80.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12292", "output": "4.31 4.31 7.38\n90 90 90\nNb 0.000 0.500 0.004\nNb 0.500 0.000 0.004\nNb 0.000 0.000 0.649\nNb 0.500 0.500 0.649\nCr 0.000 0.000 0.242\nCr 0.500 0.500 0.242\nCr 0.000 0.500 0.411\nCr 0.500 0.000 0.411\nN 0.000 0.000 0.967\nN 0.500 0.500 0.967\nN 0.000 0.500 0.687\nN 0.500 0.000 0.687"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.79), 29.5\u00b0(0.49), 32.2\u00b0(0.33), 35.5\u00b0(1.0), 44.2\u00b0(0.45), 44.8\u00b0(0.06), 46.2\u00b0(0.47), 48.7\u00b0(0.15), 55.8\u00b0(0.31), 56.3\u00b0(0.37), 61.1\u00b0(0.07), 66.4\u00b0(0.06), 67.4\u00b0(0.13), 69.4\u00b0(0.05), 75.3\u00b0(0.12), 78.6\u00b0(0.22), 79.9\u00b0(0.13), 84.2\u00b0(0.11), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138035", "output": "2.78 2.78 6.06\n90 90 90\nAl 0.500 0.500 0.577\nAg 0.000 0.000 0.078\nO 0.000 0.000 0.499\nO 0.500 0.500 0.856"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.43), 24.7\u00b0(1.0), 34.1\u00b0(0.95), 43.6\u00b0(0.22), 47.2\u00b0(0.06), 49.9\u00b0(0.32), 50.7\u00b0(0.14), 54.0\u00b0(0.23), 56.5\u00b0(0.2), 66.2\u00b0(0.14), 69.1\u00b0(0.11), 71.8\u00b0(0.1), 73.9\u00b0(0.2), 79.3\u00b0(0.08), 84.6\u00b0(0.07), 87.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25268", "output": "4.15 4.15 3.85\n90 90 120\nBa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2TeO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.07), 21.6\u00b0(0.23), 27.5\u00b0(1.0), 33.8\u00b0(0.09), 35.1\u00b0(0.66), 39.3\u00b0(0.15), 40.4\u00b0(0.08), 44.1\u00b0(0.08), 45.3\u00b0(0.09), 53.7\u00b0(0.62), 56.7\u00b0(0.15), 64.2\u00b0(0.12), 68.5\u00b0(0.2), 81.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159361", "output": "4.59 4.59 9.23\n90 90 90\nCr 0.000 0.000 0.332\nCr 0.500 0.500 0.832\nCr 0.500 0.500 0.168\nCr 0.000 0.000 0.668\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nO 0.182 0.818 0.500\nO 0.818 0.182 0.500\nO 0.318 0.318 0.000\nO 0.701 0.701 0.323\nO 0.201 0.799 0.823\nO 0.799 0.201 0.823\nO 0.201 0.799 0.177\nO 0.799 0.201 0.177\nO 0.299 0.299 0.677\nO 0.701 0.701 0.677\nO 0.682 0.682 0.000\nO 0.299 0.299 0.323"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTi3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.06), 37.7\u00b0(1.0), 43.8\u00b0(0.46), 63.7\u00b0(0.28), 76.5\u00b0(0.31), 80.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105213", "output": "4.13 4.13 4.13\n90 90 90\nMg 0.000 0.000 0.000\nTi 0.500 0.500 0.000\nTi 0.500 0.000 0.500\nTi 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo2Sn.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.17), 42.1\u00b0(1.0), 61.0\u00b0(0.17), 76.9\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18102", "output": "4.30 4.30 4.30\n60 60 60\nTi 0.500 0.500 0.500\nCo 0.750 0.750 0.750\nCo 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBr3.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.09), 28.4\u00b0(0.29), 30.1\u00b0(0.23), 33.4\u00b0(1.0), 37.8\u00b0(0.44), 40.5\u00b0(0.17), 49.1\u00b0(0.32), 54.6\u00b0(0.18), 58.6\u00b0(0.1), 63.6\u00b0(0.11), 65.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125246", "output": "3.36 3.36 8.91\n90 90 90\nSc 0.250 0.250 0.125\nBr 0.250 0.250 0.625\nBr 0.750 0.750 0.307\nBr 0.750 0.750 0.943"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2ZnS4.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.33), 14.5\u00b0(0.4), 19.9\u00b0(0.11), 27.2\u00b0(0.37), 27.9\u00b0(1.0), 28.4\u00b0(0.19), 29.2\u00b0(0.55), 30.9\u00b0(0.24), 31.6\u00b0(0.52), 36.8\u00b0(0.12), 40.2\u00b0(0.17), 40.9\u00b0(0.38), 48.5\u00b0(0.53), 49.7\u00b0(0.25), 52.6\u00b0(0.12), 53.1\u00b0(0.45), 57.5\u00b0(0.17), 58.7\u00b0(0.14), 75.7\u00b0(0.1), 84.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107367", "output": "3.67 6.12 6.55\n89 90 90\nAl 0.500 0.519 0.171\nAl 0.500 0.975 0.850\nZn 0.000 0.511 0.652\nS 0.000 0.892 0.654\nS 0.500 0.877 0.171\nS 0.500 0.364 0.844\nS 0.000 0.362 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2IrPd.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 51.9\u00b0(0.19), 64.8\u00b0(0.36), 76.5\u00b0(0.12), 87.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40255", "output": "4.98 4.98 4.98\n60 60 60\nSm 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nIr 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmY3.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 35.6\u00b0(0.4), 51.3\u00b0(0.31), 60.9\u00b0(0.3), 64.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101605", "output": "6.16 6.16 6.16\n131 131 70\nPm 0.000 0.000 0.000\nY 0.750 0.250 0.500\nY 0.250 0.750 0.500\nY 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSi3.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.29), 16.5\u00b0(0.45), 24.5\u00b0(0.83), 27.8\u00b0(0.29), 28.7\u00b0(0.18), 29.7\u00b0(1.0), 34.9\u00b0(0.65), 37.4\u00b0(0.76), 37.9\u00b0(0.7), 38.8\u00b0(0.57), 41.9\u00b0(0.21), 50.2\u00b0(0.21), 52.4\u00b0(0.22), 53.2\u00b0(0.17), 54.4\u00b0(0.23), 56.6\u00b0(0.24), 58.3\u00b0(0.17), 59.4\u00b0(0.34), 66.2\u00b0(0.41), 75.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154517", "output": "7.43 7.43 7.43\n121 121 87\nHo 0.830 0.830 0.000\nHo 0.170 0.170 -0.000\nHo 0.750 0.250 0.500\nHo 0.250 0.750 0.500\nSi 0.000 0.328 0.328\nSi -0.000 0.672 0.672\nSi 0.672 -0.000 0.672\nSi 0.328 0.000 0.328\nSi 0.574 0.198 -0.000\nSi 0.198 0.574 0.000\nSi 0.574 0.574 0.375\nSi 0.198 0.198 0.625\nSi 0.802 0.802 0.375\nSi 0.426 0.426 0.625\nSi 0.802 0.426 0.000\nSi 0.426 0.802 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaXe.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 35.5\u00b0(0.19), 43.9\u00b0(0.43), 51.1\u00b0(0.14), 57.7\u00b0(0.19), 69.6\u00b0(0.22), 80.7\u00b0(0.11), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128938", "output": "5.05 5.05 5.05\n90 90 90\nBa 0.500 0.500 0.500\nXe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiIO3.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.11), 19.0\u00b0(0.21), 22.9\u00b0(0.18), 24.8\u00b0(1.0), 25.6\u00b0(0.43), 29.9\u00b0(0.12), 30.6\u00b0(0.07), 32.1\u00b0(0.14), 32.6\u00b0(0.16), 34.5\u00b0(0.1), 39.6\u00b0(0.07), 42.4\u00b0(0.13), 46.1\u00b0(0.12), 47.8\u00b0(0.15), 48.2\u00b0(0.2), 50.0\u00b0(0.08), 54.0\u00b0(0.08), 56.2\u00b0(0.07), 61.6\u00b0(0.06), 73.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55606", "output": "5.21 5.84 9.34\n90 90 90\nLi 0.977 0.414 0.481\nLi 0.977 0.086 0.981\nLi 0.477 0.586 0.519\nLi 0.477 0.914 0.019\nI 0.512 0.422 0.181\nI 0.012 0.578 0.819\nI 0.512 0.078 0.681\nI 0.012 0.922 0.319\nO 0.191 0.832 0.873\nO 0.691 0.332 0.627\nO 0.691 0.168 0.127\nO 0.191 0.668 0.373\nO 0.180 0.528 0.650\nO 0.173 0.143 0.426\nO 0.673 0.857 0.574\nO 0.180 0.972 0.150\nO 0.680 0.028 0.850\nO 0.680 0.472 0.350\nO 0.673 0.643 0.074\nO 0.173 0.357 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.61), 34.1\u00b0(1.0), 44.1\u00b0(0.57), 53.7\u00b0(0.31), 56.2\u00b0(0.09), 57.6\u00b0(0.19), 65.2\u00b0(0.17), 71.9\u00b0(0.12), 82.6\u00b0(0.07), 89.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78486", "output": "3.41 3.41 5.71\n89 89 60\nTi 0.000 0.000 0.000\nS 0.333 0.333 0.248\nS 0.667 0.667 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuPt.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.57), 31.9\u00b0(0.25), 40.4\u00b0(1.0), 42.4\u00b0(0.97), 49.3\u00b0(0.09), 54.0\u00b0(0.36), 59.9\u00b0(0.31), 66.7\u00b0(0.08), 76.1\u00b0(0.32), 77.5\u00b0(0.17), 82.2\u00b0(0.27), 86.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182963", "output": "4.27 4.27 2.81\n90 90 120\nGa 0.333 0.667 0.500\nCu 0.000 0.000 0.000\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnO3.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 32.3\u00b0(0.21), 45.3\u00b0(0.12), 45.9\u00b0(0.18), 56.4\u00b0(0.19), 57.3\u00b0(0.21), 66.4\u00b0(0.11), 75.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42505", "output": "5.54 5.65 8.01\n90 90 90\nCd 0.010 0.955 0.750\nCd 0.490 0.455 0.750\nCd 0.510 0.545 0.250\nCd 0.990 0.045 0.250\nSn 0.000 0.500 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.000\nSn 0.500 0.000 0.500\nO 0.807 0.804 0.061\nO 0.693 0.304 0.439\nO 0.693 0.304 0.061\nO 0.613 0.053 0.750\nO 0.387 0.947 0.250\nO 0.193 0.196 0.561\nO 0.307 0.696 0.561\nO 0.193 0.196 0.939\nO 0.807 0.804 0.439\nO 0.113 0.447 0.250\nO 0.307 0.696 0.939\nO 0.887 0.553 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.49), 26.1\u00b0(1.0), 29.9\u00b0(0.13), 44.0\u00b0(0.15), 51.9\u00b0(0.16), 53.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146134", "output": "7.13 7.13 3.41\n90 90 120\nC 0.786 0.214 0.000\nC 0.428 0.214 0.000\nC 0.786 0.572 0.000\nC 0.774 0.887 0.000\nC 0.113 0.226 0.000\nC 0.113 0.887 0.000\nN 0.667 0.333 0.000\nN 0.670 0.998 0.000\nN 0.328 0.330 0.000\nN 0.002 0.672 0.000\nN 0.670 0.672 0.000\nN 0.002 0.330 0.000\nN 0.328 0.998 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCo2Ni3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.05), 30.8\u00b0(0.53), 36.5\u00b0(0.31), 42.4\u00b0(0.36), 43.3\u00b0(1.0), 45.6\u00b0(0.26), 48.5\u00b0(0.07), 59.8\u00b0(0.14), 62.2\u00b0(0.15), 64.1\u00b0(0.22), 70.4\u00b0(0.23), 77.7\u00b0(0.15), 82.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100350", "output": "4.92 4.92 3.97\n90 90 120\nSm 0.000 0.000 0.000\nCo 0.667 0.333 0.000\nCo 0.333 0.667 0.000\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.500\nNi -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2TlOs.\nThe XRD pattern shows main peaks at: 36.0\u00b0(1.0), 51.9\u00b0(0.19), 64.8\u00b0(0.39), 76.4\u00b0(0.12), 87.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161205", "output": "4.98 4.98 4.98\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAgF.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.45), 40.7\u00b0(1.0), 45.3\u00b0(0.59), 52.8\u00b0(0.06), 62.5\u00b0(0.28), 64.5\u00b0(0.06), 80.5\u00b0(0.26), 82.3\u00b0(0.17), 83.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178685", "output": "4.00 4.00 2.89\n90 90 120\nCu 0.333 0.667 0.500\nAg 0.000 -0.000 0.000\nF 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KC.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.6), 29.5\u00b0(1.0), 42.2\u00b0(0.65), 49.9\u00b0(0.27), 52.3\u00b0(0.2), 61.2\u00b0(0.09), 69.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78537", "output": "4.28 4.28 7.42\n106 90 119\nK 0.250 0.500 0.750\nK 0.750 0.500 0.250\nC 0.000 0.000 0.000\nC 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeCo.\nThe XRD pattern shows main peaks at: 10.7\u00b0(1.0), 21.5\u00b0(0.08), 30.3\u00b0(0.17), 32.2\u00b0(0.4), 32.5\u00b0(0.25), 37.4\u00b0(0.35), 43.3\u00b0(0.27), 45.0\u00b0(0.23), 55.2\u00b0(0.2), 63.0\u00b0(0.08), 64.7\u00b0(0.05), 72.6\u00b0(0.1), 75.6\u00b0(0.08), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71392", "output": "2.95 2.95 8.26\n90 90 90\nNa 0.000 0.000 0.927\nNa 0.500 0.500 0.320\nBe 0.000 0.000 0.597\nCo 0.500 0.500 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Hg.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.45), 19.7\u00b0(0.26), 28.0\u00b0(1.0), 33.0\u00b0(0.29), 34.5\u00b0(0.09), 40.0\u00b0(0.19), 43.8\u00b0(0.15), 45.0\u00b0(0.14), 49.5\u00b0(0.36), 52.8\u00b0(0.12), 57.9\u00b0(0.12), 60.8\u00b0(0.12), 61.8\u00b0(0.06), 65.5\u00b0(0.17), 75.3\u00b0(0.07), 79.6\u00b0(0.19), 82.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79123", "output": "6.37 6.37 6.37\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2O.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.13), 24.3\u00b0(1.0), 29.3\u00b0(0.05), 32.3\u00b0(0.53), 40.8\u00b0(0.55), 49.9\u00b0(0.13), 57.6\u00b0(0.13), 60.7\u00b0(0.18), 63.5\u00b0(0.2), 72.9\u00b0(0.06), 79.6\u00b0(0.1), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115233", "output": "3.21 3.66 6.39\n90 59 90\nMg 0.036 0.000 -0.103\nMg 0.011 0.000 0.423\nO 0.353 0.000 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnPPd5.\nThe XRD pattern shows main peaks at: 31.7\u00b0(0.09), 34.2\u00b0(0.5), 38.3\u00b0(0.25), 41.0\u00b0(1.0), 45.4\u00b0(0.46), 51.9\u00b0(0.06), 60.9\u00b0(0.26), 66.2\u00b0(0.16), 71.4\u00b0(0.09), 75.4\u00b0(0.17), 76.7\u00b0(0.1), 79.2\u00b0(0.11), 80.9\u00b0(0.29), 88.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35469", "output": "3.99 3.99 7.05\n90 90 90\nSn 0.500 0.500 0.000\nP 0.000 0.000 0.500\nPd 0.000 0.500 0.299\nPd 0.000 0.500 0.701\nPd 0.500 0.000 0.299\nPd 0.500 0.000 0.701\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Pb3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.15), 28.6\u00b0(1.0), 33.9\u00b0(0.64), 40.8\u00b0(0.22), 42.9\u00b0(0.16), 44.9\u00b0(0.13), 46.9\u00b0(0.22), 57.5\u00b0(0.34), 59.1\u00b0(0.12), 60.7\u00b0(0.15), 69.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153081", "output": "8.56 8.56 8.56\n109 109 109\nLa 0.859 0.000 0.000\nLa 0.500 0.859 0.500\nLa -0.000 0.500 0.359\nLa 0.641 0.641 0.141\nLa 0.359 -0.000 -0.000\nLa 0.500 0.359 0.500\nLa 0.141 0.141 0.641\nLa -0.000 0.500 0.859\nPb 0.750 0.125 0.375\nPb 0.250 0.375 0.125\nPb 0.625 0.250 0.875\nPb 0.875 0.750 0.625\nPb 0.375 0.625 0.750\nPb 0.125 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2.\nThe XRD pattern shows main peaks at: 27.6\u00b0(1.0), 37.2\u00b0(0.49), 39.4\u00b0(0.07), 42.2\u00b0(0.16), 44.2\u00b0(0.05), 55.2\u00b0(0.55), 56.9\u00b0(0.2), 64.4\u00b0(0.1), 65.5\u00b0(0.08), 69.9\u00b0(0.21), 72.5\u00b0(0.1), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93951", "output": "2.85 4.58 4.58\n90 90 90\nV 0.500 0.500 0.500\nV 0.000 0.000 0.000\nO 0.500 0.800 0.200\nO 0.500 0.200 0.800\nO 0.000 0.700 0.700\nO 0.000 0.300 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSbH.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.12), 28.8\u00b0(0.47), 37.2\u00b0(1.0), 47.1\u00b0(0.1), 51.1\u00b0(0.22), 56.1\u00b0(0.13), 59.7\u00b0(0.06), 64.8\u00b0(0.17), 72.0\u00b0(0.16), 80.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191946", "output": "3.58 5.26 5.26\n85 109 70\nSb 0.517 0.999 0.038\nSb 0.517 0.499 0.538\nH 0.850 0.915 0.621\nH 0.850 0.415 0.121\nTi 0.184 0.582 0.955\nTi 0.184 0.082 0.455"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2MgTl.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.26), 29.5\u00b0(1.0), 34.8\u00b0(0.06), 42.3\u00b0(0.18), 52.4\u00b0(0.42), 61.3\u00b0(0.13), 69.5\u00b0(0.18), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109020", "output": "6.05 6.05 6.05\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nMg 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoFe5.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.08), 30.9\u00b0(0.6), 36.3\u00b0(0.36), 42.2\u00b0(0.36), 43.2\u00b0(1.0), 46.3\u00b0(0.25), 60.2\u00b0(0.16), 62.0\u00b0(0.16), 64.4\u00b0(0.2), 65.3\u00b0(0.06), 70.1\u00b0(0.23), 77.1\u00b0(0.15), 83.7\u00b0(0.16), 85.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15067", "output": "4.95 4.95 3.92\n90 90 120\nHo 0.000 0.000 0.000\nFe 0.333 0.667 0.000\nFe 0.667 0.333 0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.500 0.500\nFe 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2SnAu.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 47.5\u00b0(0.18), 59.1\u00b0(0.38), 69.5\u00b0(0.11), 79.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157247", "output": "5.41 5.41 5.41\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nSn 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc6MnTe2.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.8), 26.8\u00b0(0.21), 33.0\u00b0(0.97), 35.8\u00b0(1.0), 40.8\u00b0(0.55), 43.1\u00b0(0.58), 47.4\u00b0(0.32), 53.4\u00b0(0.18), 60.7\u00b0(0.13), 64.2\u00b0(0.37), 66.0\u00b0(0.24), 69.3\u00b0(0.27), 83.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99548", "output": "7.66 7.66 3.84\n90 90 120\nSc 0.231 0.000 0.500\nSc 0.000 0.231 0.500\nSc 0.769 0.769 0.500\nSc 0.617 0.000 0.000\nSc 0.000 0.617 0.000\nSc 0.383 0.383 0.000\nMn 0.000 0.000 0.000\nTe 0.333 0.667 0.500\nTe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoScB8Rh8.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.11), 23.7\u00b0(0.12), 29.4\u00b0(0.62), 34.0\u00b0(0.14), 36.0\u00b0(1.0), 39.9\u00b0(0.88), 40.3\u00b0(0.73), 45.4\u00b0(0.48), 48.5\u00b0(0.24), 50.5\u00b0(0.09), 54.9\u00b0(0.14), 57.8\u00b0(0.12), 64.6\u00b0(0.19), 68.6\u00b0(0.1), 71.1\u00b0(0.18), 71.6\u00b0(0.29), 73.2\u00b0(0.21), 78.7\u00b0(0.09), 82.3\u00b0(0.22), 85.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173906", "output": "5.31 5.31 7.40\n90 90 90\nHo 0.750 0.250 0.250\nSc 0.250 0.750 0.750\nB 0.582 0.750 0.396\nB 0.918 0.750 0.396\nB 0.750 0.581 0.896\nB 0.750 0.919 0.896\nB 0.419 0.250 0.604\nB 0.081 0.250 0.604\nB 0.250 0.418 0.104\nB 0.250 0.082 0.104\nRh 0.003 0.750 0.099\nRh 0.497 0.750 0.099\nRh 0.750 0.000 0.605\nRh 0.750 0.500 0.605\nRh 1.000 0.250 0.895\nRh 0.500 0.250 0.895\nRh 0.250 0.997 0.401\nRh 0.250 0.503 0.401"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCoTe.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.48), 29.5\u00b0(0.29), 42.2\u00b0(1.0), 49.9\u00b0(0.22), 52.3\u00b0(0.07), 61.2\u00b0(0.16), 77.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40793", "output": "4.28 4.28 4.28\n60 60 60\nSc 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGe2Ru2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.26), 34.4\u00b0(0.54), 34.9\u00b0(1.0), 36.4\u00b0(0.06), 42.4\u00b0(0.73), 47.6\u00b0(0.36), 51.0\u00b0(0.13), 55.7\u00b0(0.27), 61.5\u00b0(0.24), 64.5\u00b0(0.2), 72.7\u00b0(0.23), 77.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17920", "output": "4.26 4.26 5.78\n111 111 90\nY 0.000 0.000 0.000\nGe 0.630 0.630 0.260\nGe 0.370 0.370 0.740\nRu 0.250 0.750 0.500\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au3Se.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.08), 29.9\u00b0(0.07), 36.9\u00b0(1.0), 42.9\u00b0(0.46), 62.2\u00b0(0.32), 74.6\u00b0(0.39), 78.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126928", "output": "4.22 4.22 4.22\n90 90 90\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3MoO4.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.6), 29.3\u00b0(0.49), 36.1\u00b0(0.41), 41.9\u00b0(1.0), 47.1\u00b0(0.26), 51.9\u00b0(0.19), 60.7\u00b0(0.57), 64.8\u00b0(0.11), 68.8\u00b0(0.08), 72.7\u00b0(0.21), 76.5\u00b0(0.19), 80.2\u00b0(0.05), 83.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92190", "output": "4.31 4.31 4.31\n90 90 90\nMg 0.000 0.500 0.500\nMg 0.500 0.000 0.500\nMg 0.500 0.500 0.000\nMo 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Ga7Ag.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.1), 31.3\u00b0(0.61), 31.9\u00b0(1.0), 32.8\u00b0(0.06), 39.0\u00b0(0.62), 43.2\u00b0(0.16), 46.0\u00b0(0.23), 50.8\u00b0(0.31), 51.8\u00b0(0.06), 56.3\u00b0(0.21), 61.8\u00b0(0.19), 66.2\u00b0(0.24), 73.5\u00b0(0.06), 79.2\u00b0(0.07), 83.7\u00b0(0.06), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110287", "output": "4.62 4.62 10.92\n90 90 90\nBa 0.500 0.000 0.747\nBa 0.000 0.500 0.253\nGa 0.000 0.500 0.872\nGa 0.500 0.000 0.371\nGa 0.500 0.000 0.128\nGa 0.000 0.500 0.629\nGa 0.000 0.000 0.500\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Re3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.05), 24.1\u00b0(0.12), 31.2\u00b0(0.23), 34.3\u00b0(0.17), 42.3\u00b0(1.0), 44.7\u00b0(0.6), 47.0\u00b0(0.27), 49.3\u00b0(0.05), 61.4\u00b0(0.13), 65.1\u00b0(0.08), 68.7\u00b0(0.07), 74.0\u00b0(0.1), 75.7\u00b0(0.23), 80.8\u00b0(0.17), 82.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166821", "output": "6.41 6.41 6.41\n90 90 90\nFe 0.192 0.808 0.308\nFe 0.308 0.192 0.808\nFe 0.808 0.308 0.192\nFe 0.692 0.692 0.692\nFe 0.558 0.442 0.942\nFe 0.442 0.942 0.558\nFe 0.942 0.558 0.442\nFe 0.058 0.058 0.058\nRe 0.802 0.948 0.375\nRe 0.698 0.052 0.875\nRe 0.198 0.448 0.125\nRe 0.302 0.552 0.625\nRe 0.948 0.375 0.802\nRe 0.052 0.875 0.698\nRe 0.448 0.125 0.198\nRe 0.552 0.625 0.302\nRe 0.375 0.802 0.948\nRe 0.875 0.698 0.052\nRe 0.125 0.198 0.448\nRe 0.625 0.302 0.552"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe2Hg.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.4), 27.1\u00b0(0.56), 29.3\u00b0(0.96), 32.3\u00b0(0.21), 40.3\u00b0(1.0), 41.9\u00b0(0.43), 44.2\u00b0(0.1), 50.6\u00b0(0.42), 51.2\u00b0(0.07), 55.8\u00b0(0.1), 60.7\u00b0(0.15), 64.2\u00b0(0.21), 67.7\u00b0(0.18), 68.8\u00b0(0.18), 70.5\u00b0(0.05), 72.1\u00b0(0.18), 75.4\u00b0(0.32), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74380", "output": "3.05 3.05 6.59\n90 90 90\nZr 0.500 0.500 0.500\nBe 0.000 0.000 0.771\nBe 0.000 0.000 0.229\nHg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CoSi2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.1), 23.6\u00b0(0.27), 26.0\u00b0(0.08), 27.1\u00b0(0.2), 28.0\u00b0(0.18), 33.9\u00b0(0.44), 34.3\u00b0(1.0), 34.9\u00b0(0.43), 35.4\u00b0(0.13), 35.8\u00b0(0.1), 37.5\u00b0(0.47), 39.4\u00b0(0.15), 41.2\u00b0(0.28), 41.9\u00b0(0.44), 43.7\u00b0(0.42), 56.7\u00b0(0.16), 59.7\u00b0(0.14), 61.6\u00b0(0.17), 62.6\u00b0(0.07), 66.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172021", "output": "4.14 5.63 9.01\n82 76 68\nY 0.000 0.670 0.329\nY -0.000 0.330 0.671\nY 0.814 0.266 0.106\nY 0.186 0.734 0.894\nCo 0.726 0.924 0.624\nCo 0.274 0.076 0.376\nSi 0.654 0.259 0.433\nSi 0.346 0.741 0.567\nSi 0.507 0.860 0.126\nSi 0.493 0.140 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiW.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.25), 25.7\u00b0(0.13), 30.5\u00b0(0.22), 35.3\u00b0(0.5), 36.0\u00b0(1.0), 36.4\u00b0(0.68), 38.0\u00b0(0.41), 40.6\u00b0(0.27), 41.9\u00b0(0.21), 43.9\u00b0(0.17), 45.0\u00b0(0.22), 51.9\u00b0(0.26), 58.5\u00b0(0.14), 62.6\u00b0(0.2), 64.4\u00b0(0.18), 66.5\u00b0(0.2), 67.9\u00b0(0.13), 71.1\u00b0(0.12), 74.4\u00b0(0.14), 85.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147460", "output": "3.52 6.93 8.19\n90 90 90\nHf 0.250 0.542 0.166\nHf 0.250 0.042 0.334\nHf 0.750 0.458 0.834\nHf 0.750 0.958 0.666\nSi 0.250 0.755 0.860\nSi 0.250 0.255 0.640\nSi 0.750 0.245 0.140\nSi 0.750 0.745 0.360\nW 0.250 0.633 0.560\nW 0.250 0.133 0.940\nW 0.750 0.367 0.440\nW 0.750 0.867 0.060"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PdBr.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 45.4\u00b0(0.19), 56.4\u00b0(0.41), 66.1\u00b0(0.12), 75.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66536", "output": "5.65 5.65 5.65\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nPd 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNbO.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.59), 29.9\u00b0(0.7), 37.9\u00b0(0.34), 40.1\u00b0(0.96), 46.7\u00b0(0.1), 50.8\u00b0(1.0), 56.4\u00b0(0.11), 62.0\u00b0(0.09), 63.2\u00b0(0.08), 71.5\u00b0(0.11), 72.9\u00b0(0.15), 76.5\u00b0(0.28), 80.7\u00b0(0.22), 86.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118817", "output": "4.49 4.49 2.99\n90 90 120\nY 0.667 0.333 0.000\nNb 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdMoO4.\nThe XRD pattern shows main peaks at: 29.0\u00b0(1.0), 31.8\u00b0(0.12), 34.5\u00b0(0.19), 47.6\u00b0(0.3), 49.6\u00b0(0.13), 54.9\u00b0(0.15), 58.5\u00b0(0.25), 60.1\u00b0(0.1), 77.1\u00b0(0.15), 80.2\u00b0(0.05), 83.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152103", "output": "6.73 6.73 6.73\n134 134 66\nCd 0.500 0.500 0.000\nCd 0.750 0.250 0.500\nMo 0.000 0.000 0.000\nMo 0.250 0.750 0.500\nO 0.843 0.243 0.913\nO 0.330 0.930 0.087\nO 0.493 0.080 0.900\nO 0.180 0.593 0.100\nO 0.407 0.507 0.587\nO 0.920 0.820 0.413\nO 0.757 0.670 0.600\nO 0.070 0.157 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTeBr2.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.94), 19.0\u00b0(0.1), 33.3\u00b0(1.0), 38.6\u00b0(0.45), 39.9\u00b0(0.43), 47.8\u00b0(0.18), 55.8\u00b0(0.23), 63.9\u00b0(0.07), 66.6\u00b0(0.25), 70.8\u00b0(0.11), 76.5\u00b0(0.09), 82.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179814", "output": "3.29 3.29 9.33\n90 90 90\nTa 0.500 0.500 0.627\nTe -0.000 -0.000 0.810\nBr -0.000 0.000 0.444\nBr 0.500 0.500 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PSe2.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.24), 30.7\u00b0(1.0), 31.6\u00b0(0.29), 33.1\u00b0(0.29), 34.9\u00b0(0.42), 43.5\u00b0(0.46), 44.3\u00b0(0.13), 50.6\u00b0(0.3), 56.4\u00b0(0.25), 57.0\u00b0(0.12), 57.6\u00b0(0.12), 60.0\u00b0(0.09), 62.9\u00b0(0.07), 63.4\u00b0(0.06), 73.6\u00b0(0.09), 78.8\u00b0(0.06), 87.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131285", "output": "3.65 4.09 5.43\n90 92 124\nP -0.000 0.233 0.167\nSe 0.675 0.721 0.452\nSe 0.325 0.046 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmZn3.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.08), 25.5\u00b0(0.11), 26.5\u00b0(0.12), 34.5\u00b0(0.86), 35.3\u00b0(0.2), 35.8\u00b0(1.0), 37.9\u00b0(0.27), 40.3\u00b0(0.48), 41.3\u00b0(0.1), 43.0\u00b0(0.26), 44.2\u00b0(0.21), 54.7\u00b0(0.24), 56.5\u00b0(0.13), 59.1\u00b0(0.06), 61.4\u00b0(0.15), 69.6\u00b0(0.11), 70.4\u00b0(0.14), 76.4\u00b0(0.11), 79.7\u00b0(0.06), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144526", "output": "4.48 6.72 10.16\n90 90 90\nSm 0.250 0.278 0.656\nSm 0.250 0.778 0.844\nSm 0.750 0.722 0.344\nSm 0.750 0.222 0.156\nZn 0.250 0.535 0.110\nZn 0.250 0.035 0.390\nZn 0.750 0.465 0.890\nZn 0.750 0.965 0.610\nZn 0.250 0.916 0.147\nZn 0.250 0.416 0.353\nZn 0.750 0.084 0.853\nZn 0.750 0.584 0.647\nZn 0.250 0.224 0.954\nZn 0.250 0.724 0.546\nZn 0.750 0.776 0.046\nZn 0.750 0.276 0.454"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBi2Cl.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.53), 22.7\u00b0(0.26), 24.0\u00b0(0.16), 30.1\u00b0(0.83), 31.2\u00b0(1.0), 32.2\u00b0(0.2), 38.0\u00b0(0.28), 40.7\u00b0(0.14), 43.0\u00b0(0.29), 44.7\u00b0(0.08), 49.2\u00b0(0.14), 51.5\u00b0(0.29), 54.1\u00b0(0.43), 60.8\u00b0(0.08), 62.5\u00b0(0.11), 69.4\u00b0(0.24), 70.9\u00b0(0.15), 71.5\u00b0(0.09), 85.2\u00b0(0.08), 87.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65598", "output": "4.20 4.20 7.82\n90 90 90\nBa 0.500 0.500 0.297\nBi 0.000 0.000 0.959\nBi 0.500 0.500 0.801\nCl 0.000 0.000 0.443"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.05), 38.3\u00b0(1.0), 43.3\u00b0(0.33), 46.7\u00b0(0.15), 63.0\u00b0(0.12), 65.6\u00b0(0.21), 76.1\u00b0(0.25), 81.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90556", "output": "4.17 4.17 8.32\n104 104 90\nTl 0.875 0.875 0.749\nTl 0.125 0.125 0.251\nPd 0.500 0.000 0.000\nPd 0.000 0.500 0.000\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500\nPd 0.625 0.625 0.251\nPd 0.375 0.375 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeClO2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.3), 22.2\u00b0(0.48), 30.0\u00b0(0.96), 31.6\u00b0(1.0), 37.7\u00b0(0.25), 40.6\u00b0(0.18), 45.3\u00b0(0.34), 46.8\u00b0(0.18), 50.0\u00b0(0.12), 51.0\u00b0(0.11), 52.4\u00b0(0.3), 55.3\u00b0(0.37), 62.5\u00b0(0.18), 66.0\u00b0(0.1), 67.4\u00b0(0.16), 74.2\u00b0(0.08), 75.0\u00b0(0.12), 80.5\u00b0(0.09), 85.0\u00b0(0.17), 89.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134569", "output": "4.00 4.00 4.44\n90 90 90\nTe 0.500 0.500 0.492\nCl 0.000 0.000 -0.009\nO 0.000 0.000 0.620\nO 0.500 0.500 0.907"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgHOF.\nThe XRD pattern shows main peaks at: 21.2\u00b0(1.0), 32.8\u00b0(0.31), 36.0\u00b0(0.5), 39.3\u00b0(0.98), 40.6\u00b0(0.53), 44.2\u00b0(0.15), 49.0\u00b0(0.05), 52.7\u00b0(0.75), 53.7\u00b0(0.32), 57.9\u00b0(0.18), 59.7\u00b0(0.26), 64.1\u00b0(0.09), 66.8\u00b0(0.07), 68.8\u00b0(0.08), 69.8\u00b0(0.07), 70.9\u00b0(0.09), 74.7\u00b0(0.1), 83.9\u00b0(0.06), 84.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153450", "output": "3.10 4.61 10.15\n90 90 90\nMg 0.250 0.491 0.132\nMg 0.750 0.991 0.368\nMg 0.750 0.509 0.868\nMg 0.250 0.009 0.632\nH 0.250 0.075 0.933\nH 0.750 0.575 0.567\nH 0.750 0.925 0.067\nH 0.250 0.425 0.433\nO 0.250 0.218 0.452\nO 0.750 0.718 0.048\nO 0.750 0.782 0.548\nO 0.250 0.282 0.952\nF 0.750 0.247 0.206\nF 0.250 0.747 0.294\nF 0.250 0.753 0.794\nF 0.750 0.253 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O5F.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.92), 28.6\u00b0(0.94), 36.8\u00b0(1.0), 40.1\u00b0(0.15), 41.7\u00b0(0.16), 42.5\u00b0(0.14), 44.3\u00b0(0.07), 54.9\u00b0(0.54), 56.1\u00b0(0.5), 56.7\u00b0(0.16), 59.2\u00b0(0.14), 64.0\u00b0(0.15), 64.7\u00b0(0.08), 66.4\u00b0(0.08), 70.6\u00b0(0.37), 71.6\u00b0(0.1), 86.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42614", "output": "7.12 5.36 5.36\n71 70 70\nMn 0.847 0.674 0.674\nMn 0.666 0.329 0.329\nMn 0.319 0.656 0.656\nMn 0.165 0.330 0.330\nMn 0.509 0.007 0.007\nMn 0.992 0.004 0.004\nO -0.001 0.695 0.305\nO -0.001 0.305 0.695\nO 0.668 0.640 0.031\nO 0.334 0.966 0.364\nO 0.368 0.435 0.435\nO 0.961 0.230 0.230\nO 0.703 0.104 0.104\nO 0.334 0.364 0.966\nO 0.668 0.031 0.640\nO 0.042 0.766 0.766\nF 0.300 0.895 0.895\nF 0.629 0.570 0.570"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPt.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.13), 28.6\u00b0(0.16), 32.5\u00b0(0.71), 34.8\u00b0(0.43), 36.4\u00b0(1.0), 40.3\u00b0(0.94), 42.1\u00b0(0.18), 46.9\u00b0(0.11), 51.1\u00b0(0.06), 54.2\u00b0(0.24), 55.2\u00b0(0.25), 59.6\u00b0(0.14), 64.4\u00b0(0.13), 68.1\u00b0(0.17), 70.5\u00b0(0.3), 72.6\u00b0(0.08), 73.1\u00b0(0.19), 77.0\u00b0(0.07), 78.6\u00b0(0.15), 81.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149828", "output": "4.49 5.55 6.98\n90 90 90\nHo 0.750 0.857 0.182\nHo 0.250 0.357 0.318\nHo 0.250 0.143 0.818\nHo 0.750 0.643 0.682\nPt 0.750 0.340 0.045\nPt 0.250 0.840 0.455\nPt 0.250 0.660 0.955\nPt 0.750 0.160 0.545"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnF7.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 21.4\u00b0(0.72), 30.4\u00b0(0.13), 35.8\u00b0(0.42), 37.5\u00b0(0.25), 43.6\u00b0(0.46), 47.7\u00b0(0.09), 49.0\u00b0(0.24), 57.7\u00b0(0.19), 63.3\u00b0(0.38), 66.6\u00b0(0.13), 67.7\u00b0(0.1), 80.0\u00b0(0.06), 83.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48311", "output": "5.87 5.87 5.87\n120 120 90\nLi 0.626 0.374 0.253\nLi 0.626 0.374 0.747\nLi 0.121 0.374 0.747\nLi 0.626 0.879 0.253\nMn 0.000 0.000 0.000\nF 0.750 0.250 0.500\nF 0.763 0.237 0.000\nF 0.763 0.763 0.000\nF 0.763 0.763 0.527\nF 0.237 0.237 0.000\nF 0.237 0.237 0.473\nF 0.237 0.763 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTi3FeO8.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.4), 28.3\u00b0(1.0), 31.2\u00b0(0.26), 36.1\u00b0(0.8), 40.4\u00b0(0.58), 44.4\u00b0(0.12), 45.9\u00b0(0.07), 48.1\u00b0(0.24), 48.4\u00b0(0.29), 54.7\u00b0(0.19), 58.3\u00b0(0.24), 58.6\u00b0(0.26), 62.1\u00b0(0.19), 67.7\u00b0(0.23), 69.6\u00b0(0.09), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142391", "output": "7.25 7.25 9.97\n46 46 23\nRb 0.006 0.006 -0.003\nTi 0.842 0.842 0.832\nTi 0.664 0.664 0.476\nTi 0.339 0.339 0.508\nFe 0.152 0.152 0.179\nO 0.331 0.331 0.713\nO 0.660 0.660 0.293\nO 0.964 0.964 0.371\nO 0.039 0.039 0.629\nO 0.345 0.345 0.960\nO 0.652 0.652 0.054\nO 0.709 0.709 0.636\nO 0.297 0.297 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgF5.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.68), 17.6\u00b0(1.0), 21.1\u00b0(0.81), 26.4\u00b0(0.44), 26.7\u00b0(0.41), 27.2\u00b0(0.45), 30.3\u00b0(0.22), 32.9\u00b0(0.12), 33.7\u00b0(0.2), 34.7\u00b0(0.3), 36.1\u00b0(0.47), 40.8\u00b0(0.13), 41.9\u00b0(0.26), 43.0\u00b0(0.3), 44.4\u00b0(0.1), 45.4\u00b0(0.15), 48.8\u00b0(0.08), 49.3\u00b0(0.12), 51.3\u00b0(0.21), 55.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52282", "output": "3.61 5.34 5.72\n99 78 75\nLi 0.489 0.216 0.585\nLi 0.881 0.607 0.457\nAg 0.880 0.046 0.009\nF -0.038 0.194 0.715\nF 0.128 0.289 0.165\nF 0.393 0.530 0.504\nF 0.635 0.814 0.837\nF 0.762 0.918 0.313"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCO2.\nThe XRD pattern shows main peaks at: 15.6\u00b0(1.0), 31.8\u00b0(0.25), 35.6\u00b0(0.84), 45.6\u00b0(0.43), 48.1\u00b0(0.1), 48.5\u00b0(0.18), 56.5\u00b0(0.05), 58.8\u00b0(0.11), 66.5\u00b0(0.09), 68.4\u00b0(0.11), 74.9\u00b0(0.12), 77.7\u00b0(0.11), 86.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138374", "output": "2.81 2.81 5.68\n90 90 90\nCr 0.500 0.500 0.700\nC 0.000 0.000 0.831\nO 0.000 0.000 0.049\nO 0.500 0.500 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlH4.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.74), 32.7\u00b0(1.0), 34.6\u00b0(0.17), 39.5\u00b0(0.22), 45.3\u00b0(0.11), 53.5\u00b0(0.25), 57.1\u00b0(0.11), 60.8\u00b0(0.14), 67.4\u00b0(0.22), 68.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122412", "output": "6.11 6.11 4.56\n68 68 116\nLi 0.625 0.375 0.250\nLi 0.375 0.625 0.750\nAl 0.125 0.875 0.250\nAl 0.875 0.125 0.750\nH 0.381 0.968 0.822\nH 0.619 0.032 0.178\nH 0.968 0.381 0.322\nH 0.032 0.619 0.678\nH 0.210 0.297 0.671\nH 0.790 0.703 0.329\nH 0.297 0.210 0.171\nH 0.703 0.790 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se2S4.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.25), 11.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28991", "output": "3.32 3.32 38.76\n89 90 119\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.610\nMo 0.667 0.334 0.282\nW 0.333 0.667 0.094\nW 0.333 0.667 0.468\nW 0.667 0.333 0.659\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.511\nS 0.333 0.667 0.321\nS 0.667 0.333 0.055\nS 0.667 0.333 0.134\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSn3.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.1\u00b0(0.56), 55.0\u00b0(0.4), 65.6\u00b0(0.44), 68.9\u00b0(0.13), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7718", "output": "4.72 4.72 4.72\n90 90 90\nY 0.000 0.000 0.000\nSn 0.500 0.500 0.000\nSn 0.500 0.000 0.500\nSn 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Sb2O5.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.19), 18.5\u00b0(0.57), 21.2\u00b0(0.63), 23.1\u00b0(0.67), 28.3\u00b0(1.0), 29.9\u00b0(0.77), 31.9\u00b0(0.3), 34.2\u00b0(0.42), 35.8\u00b0(0.75), 37.5\u00b0(0.15), 40.6\u00b0(0.44), 41.8\u00b0(0.47), 43.0\u00b0(0.19), 44.2\u00b0(0.16), 48.7\u00b0(0.22), 52.4\u00b0(0.44), 53.4\u00b0(0.3), 57.4\u00b0(0.46), 58.4\u00b0(0.15), 58.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9564", "output": "3.14 9.59 8.39\n89 89 90\nMg 0.500 -0.015 0.819\nMg 0.500 -0.019 0.170\nMg 0.500 0.519 0.670\nMg 0.500 0.515 0.319\nSb 0.000 0.796 0.538\nSb -0.000 0.198 0.466\nSb -0.000 0.704 0.038\nSb 0.000 0.302 0.966\nO 0.500 0.736 0.688\nO 0.000 0.447 0.801\nO 0.500 0.198 0.855\nO 0.500 0.764 0.188\nO 0.000 0.552 0.499\nO -0.000 0.053 0.302\nO -0.000 0.524 0.164\nO -0.000 -0.052 -0.001\nO 0.000 0.976 0.664\nO 0.500 0.302 0.355"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3SmCl6.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.13), 15.5\u00b0(0.2), 22.0\u00b0(1.0), 31.3\u00b0(0.65), 38.6\u00b0(0.44), 44.9\u00b0(0.48), 55.8\u00b0(0.16), 65.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105079", "output": "8.07 8.07 8.07\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nCl 0.766 0.234 0.234\nCl 0.234 0.234 0.766\nCl 0.234 0.766 0.766\nCl 0.234 0.766 0.234\nCl 0.766 0.234 0.766\nCl 0.766 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3Ge5.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.08), 25.8\u00b0(0.11), 29.2\u00b0(0.47), 33.6\u00b0(1.0), 39.3\u00b0(0.5), 44.2\u00b0(0.37), 51.4\u00b0(0.18), 51.9\u00b0(0.1), 53.9\u00b0(0.11), 60.6\u00b0(0.2), 64.4\u00b0(0.05), 70.1\u00b0(0.15), 74.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169206", "output": "5.79 7.49 9.16\n82 71 67\nTb 0.664 0.981 0.664\nTb 0.354 0.981 0.336\nTb 0.940 0.481 0.164\nTb 0.578 0.481 0.836\nTb 0.251 0.497 0.500\nTb 0.001 0.997 -0.000\nGe 0.254 0.823 0.675\nGe 0.923 0.823 0.325\nGe 0.499 0.323 0.175\nGe 0.178 0.323 0.825\nGe 0.031 0.188 0.630\nGe 0.781 0.188 0.370\nGe 0.450 0.099 -0.000\nGe 0.700 0.599 0.500\nGe 0.911 0.688 0.870\nGe 0.401 0.688 0.130"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHgAu2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.18), 26.7\u00b0(0.05), 37.4\u00b0(1.0), 37.9\u00b0(0.32), 38.3\u00b0(0.28), 52.9\u00b0(0.12), 54.8\u00b0(0.11), 55.2\u00b0(0.1), 66.9\u00b0(0.12), 68.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81940", "output": "11.66 8.18 8.21\n33 19 19\nSc -0.000 0.000 1.000\nHg 0.500 -0.000 -0.000\nAu 0.750 -0.000 -0.000\nAu 0.250 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Sn.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.07), 28.9\u00b0(0.23), 34.2\u00b0(0.13), 41.0\u00b0(1.0), 41.8\u00b0(0.72), 51.0\u00b0(0.06), 54.4\u00b0(0.23), 60.0\u00b0(0.23), 72.0\u00b0(0.05), 74.7\u00b0(0.16), 75.2\u00b0(0.24), 84.7\u00b0(0.07), 86.3\u00b0(0.23), 88.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93422", "output": "4.40 4.40 5.25\n90 90 120\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.333 0.667 0.250\nFe 0.667 0.333 0.750\nSn 0.333 0.667 0.750\nSn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSbPd2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.13), 24.7\u00b0(0.07), 30.7\u00b0(0.06), 35.2\u00b0(0.78), 39.8\u00b0(1.0), 47.4\u00b0(0.08), 50.6\u00b0(0.27), 66.2\u00b0(0.38), 69.7\u00b0(0.06), 74.4\u00b0(0.08), 75.2\u00b0(0.11), 85.1\u00b0(0.11), 85.8\u00b0(0.08), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183484", "output": "3.61 3.61 5.82\n90 90 90\nSc 0.500 0.500 0.585\nSb 0.000 -0.000 0.913\nPd 0.000 -0.000 0.394\nPd 0.500 0.500 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSbS2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.38), 18.9\u00b0(0.12), 22.3\u00b0(0.1), 23.0\u00b0(0.48), 23.8\u00b0(0.37), 28.7\u00b0(0.45), 29.2\u00b0(1.0), 30.7\u00b0(0.61), 35.2\u00b0(0.13), 36.3\u00b0(0.15), 37.2\u00b0(0.37), 44.5\u00b0(0.08), 45.4\u00b0(0.08), 46.0\u00b0(0.07), 47.1\u00b0(0.11), 47.6\u00b0(0.15), 48.2\u00b0(0.1), 48.8\u00b0(0.09), 49.3\u00b0(0.07), 51.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154377", "output": "12.72 6.49 6.48\n76 73 70\nRb 0.531 0.832 0.759\nRb 0.104 0.925 0.151\nRb 0.839 0.656 0.110\nRb 0.266 0.563 0.717\nSb 0.338 0.174 0.239\nSb 0.772 0.145 0.651\nSb 0.598 0.344 0.218\nSb 0.032 0.315 0.629\nS 0.366 0.544 0.191\nS 0.004 0.945 0.677\nS 0.807 0.500 0.648\nS 0.276 0.080 0.635\nS 0.563 0.988 0.221\nS 0.094 0.408 0.234\nS 0.550 0.356 0.611\nS 0.820 0.132 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgS.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 45.2\u00b0(0.67), 53.6\u00b0(0.42), 65.9\u00b0(0.11), 83.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7761", "output": "4.01 4.01 4.01\n60 60 60\nMg 0.000 0.000 0.000\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZrS.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.45), 27.3\u00b0(0.79), 34.7\u00b0(0.26), 36.8\u00b0(0.92), 46.4\u00b0(1.0), 51.4\u00b0(0.09), 56.3\u00b0(0.09), 66.2\u00b0(0.17), 69.2\u00b0(0.26), 73.0\u00b0(0.25), 78.2\u00b0(0.1), 84.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113570", "output": "4.89 4.89 3.27\n90 90 120\nCa 0.000 0.000 0.000\nZr 0.667 0.333 0.000\nS 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi3Pt.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.22), 21.7\u00b0(0.43), 28.2\u00b0(0.53), 33.3\u00b0(1.0), 40.3\u00b0(0.38), 44.2\u00b0(0.09), 46.2\u00b0(0.13), 49.4\u00b0(0.17), 53.2\u00b0(0.44), 58.3\u00b0(0.12), 62.3\u00b0(0.14), 65.5\u00b0(0.14), 65.9\u00b0(0.09), 68.7\u00b0(0.1), 69.8\u00b0(0.05), 82.8\u00b0(0.13), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92682", "output": "4.48 4.48 5.97\n112 112 90\nBa 0.602 0.602 0.203\nSi 0.995 0.995 0.989\nSi 0.856 0.356 0.713\nSi 0.356 0.856 0.713\nPt 0.250 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy8Pb.\nThe XRD pattern shows main peaks at: 3.5\u00b0(0.09), 29.4\u00b0(0.37), 30.0\u00b0(0.12), 32.5\u00b0(1.0), 34.3\u00b0(0.89), 51.7\u00b0(0.36), 62.4\u00b0(0.16), 63.5\u00b0(0.15), 85.2\u00b0(0.14), 86.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131760", "output": "3.54 3.54 25.05\n90 90 119\nDy 0.000 0.000 0.218\nDy 0.667 0.333 0.106\nDy 0.667 0.333 0.331\nDy 0.667 0.333 0.556\nDy 0.333 0.667 0.444\nDy 0.333 0.667 0.669\nDy 0.333 0.667 0.894\nDy 0.000 0.000 0.782\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3TiN3.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.18), 22.6\u00b0(0.22), 27.6\u00b0(0.49), 30.0\u00b0(0.44), 33.1\u00b0(1.0), 36.2\u00b0(0.69), 36.8\u00b0(0.58), 41.2\u00b0(0.17), 41.9\u00b0(0.27), 46.1\u00b0(0.21), 50.9\u00b0(0.26), 52.5\u00b0(0.31), 56.6\u00b0(0.2), 63.1\u00b0(0.15), 64.1\u00b0(0.25), 65.7\u00b0(0.18), 76.1\u00b0(0.15), 76.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132840", "output": "7.46 7.46 4.97\n90 90 119\nCa 0.911 0.652 0.250\nCa 0.741 0.089 0.250\nCa 0.348 0.259 0.250\nCa 0.089 0.348 0.750\nCa 0.259 0.911 0.750\nCa 0.652 0.741 0.750\nTi 0.667 0.333 0.750\nTi 0.333 0.667 0.250\nN 0.891 0.612 0.750\nN 0.721 0.109 0.750\nN 0.388 0.279 0.750\nN 0.109 0.388 0.250\nN 0.279 0.891 0.250\nN 0.612 0.721 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeVOs2.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.65), 43.6\u00b0(1.0), 54.1\u00b0(0.2), 63.4\u00b0(0.15), 71.9\u00b0(0.26), 80.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188062", "output": "4.15 4.15 4.15\n60 60 60\nBe 0.000 -0.000 -0.000\nOs 0.250 0.250 0.250\nOs 0.750 0.750 0.750\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnN.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.53), 30.0\u00b0(0.41), 31.8\u00b0(0.12), 36.8\u00b0(1.0), 42.3\u00b0(0.21), 44.0\u00b0(0.09), 52.7\u00b0(0.19), 53.2\u00b0(0.35), 57.7\u00b0(0.16), 66.4\u00b0(0.18), 70.2\u00b0(0.24), 78.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93311", "output": "3.44 3.44 8.54\n90 90 120\nNa 0.667 0.333 0.760\nNa 0.333 0.667 0.260\nZn 0.000 0.000 0.530\nZn -0.000 -0.000 0.030\nN 0.333 0.667 0.554\nN 0.667 0.333 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2ZnHg.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.26), 24.0\u00b0(0.32), 34.2\u00b0(1.0), 40.3\u00b0(0.08), 42.2\u00b0(0.1), 49.2\u00b0(0.16), 55.4\u00b0(0.08), 61.2\u00b0(0.32), 72.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169641", "output": "5.24 5.24 5.24\n60 60 60\nCa 0.500 0.500 0.500\nCa -0.000 -0.000 0.000\nZn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca5Si3.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.09), 29.4\u00b0(0.13), 32.0\u00b0(1.0), 33.3\u00b0(0.21), 33.9\u00b0(0.66), 36.7\u00b0(0.12), 37.3\u00b0(0.4), 49.6\u00b0(0.09), 57.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20336", "output": "7.62 7.62 9.11\n114 114 89\nCa 0.179 0.038 0.717\nCa 0.038 0.538 0.717\nCa 0.679 0.179 0.717\nCa 0.962 0.462 0.283\nCa 0.538 0.679 0.717\nCa 0.821 0.962 0.283\nCa 0.462 0.321 0.283\nCa 0.321 0.821 0.283\nCa 0.500 0.500 0.000\nCa 0.000 0.000 0.000\nSi 0.613 0.113 -0.000\nSi 0.887 0.613 -0.000\nSi 0.113 0.387 0.000\nSi 0.387 0.887 0.000\nSi 0.750 0.750 0.500\nSi 0.250 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3NiO8.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 37.0\u00b0(0.3), 38.7\u00b0(0.09), 45.1\u00b0(0.6), 49.2\u00b0(0.07), 59.7\u00b0(0.12), 65.4\u00b0(0.15), 65.9\u00b0(0.15), 68.8\u00b0(0.07), 82.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44678", "output": "5.71 5.71 5.67\n59 59 60\nMn 0.500 0.000 0.500\nMn 0.500 0.500 0.500\nMn 0.000 0.500 0.500\nNi 0.500 0.500 -0.000\nO 0.265 0.265 0.262\nO 0.709 0.265 0.262\nO 0.265 0.709 0.262\nO 0.262 0.262 0.713\nO 0.738 0.738 0.287\nO 0.735 0.291 0.738\nO 0.291 0.735 0.738\nO 0.735 0.735 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoN2.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.11), 30.5\u00b0(0.88), 31.0\u00b0(0.43), 37.7\u00b0(1.0), 38.1\u00b0(0.61), 40.4\u00b0(0.14), 42.8\u00b0(0.11), 44.1\u00b0(0.67), 49.2\u00b0(0.09), 53.8\u00b0(0.27), 54.8\u00b0(0.58), 61.0\u00b0(0.1), 63.3\u00b0(0.11), 67.8\u00b0(0.16), 68.9\u00b0(0.07), 72.0\u00b0(0.19), 72.8\u00b0(0.37), 76.8\u00b0(0.13), 80.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140918", "output": "5.78 6.82 4.11\n90 90 90\nTi 0.615 0.377 0.937\nTi 0.385 0.623 0.437\nTi 0.885 0.877 0.437\nTi 0.115 0.123 0.937\nCo 0.563 0.844 0.938\nCo 0.437 0.156 0.438\nCo 0.937 0.344 0.438\nCo 0.063 0.656 0.938\nN 0.607 0.396 0.437\nN 0.393 0.604 0.937\nN 0.893 0.896 0.937\nN 0.107 0.104 0.437\nN 0.542 0.879 0.438\nN 0.458 0.121 0.938\nN 0.958 0.379 0.938\nN 0.042 0.621 0.438"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbGa3.\nThe XRD pattern shows main peaks at: 39.1\u00b0(1.0), 40.9\u00b0(0.22), 47.6\u00b0(0.28), 64.5\u00b0(0.22), 69.6\u00b0(0.09), 73.2\u00b0(0.14), 82.8\u00b0(0.21), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20532", "output": "3.82 3.82 5.18\n111 111 89\nNb 0.000 0.000 0.000\nGa 0.500 0.500 -0.000\nGa 0.250 0.750 0.500\nGa 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTe3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.06), 26.7\u00b0(0.47), 28.5\u00b0(0.19), 30.1\u00b0(1.0), 30.9\u00b0(0.12), 33.0\u00b0(0.55), 33.6\u00b0(0.14), 36.4\u00b0(0.11), 37.1\u00b0(0.15), 39.4\u00b0(0.06), 40.5\u00b0(0.5), 49.2\u00b0(0.35), 51.8\u00b0(0.05), 53.6\u00b0(0.07), 55.6\u00b0(0.07), 58.7\u00b0(0.18), 65.6\u00b0(0.15), 67.4\u00b0(0.19), 69.0\u00b0(0.14), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149619", "output": "13.52 13.52 4.45\n90 90 161\nLa 0.830 0.170 0.750\nLa 0.170 0.830 0.250\nTe 0.071 0.929 0.750\nTe 0.929 0.071 0.250\nTe 0.429 0.571 0.750\nTe 0.571 0.429 0.250\nTe 0.704 0.296 0.750\nTe 0.296 0.704 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.37), 33.9\u00b0(1.0), 41.8\u00b0(0.39), 48.7\u00b0(0.39), 54.9\u00b0(0.16), 60.7\u00b0(0.35), 71.3\u00b0(0.2), 76.4\u00b0(0.07), 81.4\u00b0(0.16), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105115", "output": "3.74 3.74 3.74\n90 90 90\nAl 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nO 0.000 0.000 0.500\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.25), 31.7\u00b0(0.26), 32.6\u00b0(1.0), 43.1\u00b0(0.17), 50.4\u00b0(0.18), 57.1\u00b0(0.21), 60.7\u00b0(0.22), 61.3\u00b0(0.17), 79.5\u00b0(0.07), 83.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78421", "output": "3.62 5.64 6.28\n90 90 90\nY 0.750 0.750 0.083\nY 0.250 0.750 0.583\nY 0.250 0.250 0.917\nY 0.750 0.250 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNiO3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.75), 34.5\u00b0(1.0), 49.6\u00b0(0.55), 55.9\u00b0(0.24), 61.8\u00b0(0.36), 72.7\u00b0(0.29), 77.9\u00b0(0.09), 83.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179627", "output": "3.68 3.68 3.68\n90 90 90\nMg 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnRuW.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.5), 41.2\u00b0(1.0), 48.7\u00b0(0.23), 59.7\u00b0(0.17), 65.7\u00b0(0.1), 75.1\u00b0(0.35), 80.6\u00b0(0.07), 89.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51170", "output": "4.38 4.38 4.38\n60 60 60\nSn 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAgO.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.39), 25.5\u00b0(1.0), 28.1\u00b0(0.56), 30.0\u00b0(0.19), 31.4\u00b0(0.38), 36.0\u00b0(0.59), 38.3\u00b0(0.48), 40.9\u00b0(0.36), 44.7\u00b0(0.55), 48.5\u00b0(0.13), 52.4\u00b0(0.12), 55.0\u00b0(0.07), 55.6\u00b0(0.27), 60.5\u00b0(0.11), 62.1\u00b0(0.14), 63.7\u00b0(0.08), 65.2\u00b0(0.24), 69.8\u00b0(0.12), 71.3\u00b0(0.13), 88.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117658", "output": "5.93 5.94 3.49\n90 90 147\nCa 0.041 0.293 0.000\nAg 0.305 0.028 0.000\nO 0.654 0.679 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnVO4.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.4), 21.7\u00b0(0.31), 30.3\u00b0(0.69), 35.3\u00b0(1.0), 36.2\u00b0(0.55), 42.9\u00b0(0.18), 44.2\u00b0(0.09), 54.2\u00b0(0.17), 57.1\u00b0(0.21), 57.7\u00b0(0.11), 58.4\u00b0(0.11), 61.8\u00b0(0.14), 63.3\u00b0(0.54), 70.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144269", "output": "5.88 5.88 5.88\n61 88 119\nLi 0.500 0.000 0.500\nLi -0.000 0.500 0.500\nMn 0.500 -0.000 0.000\nMn 0.500 0.500 0.500\nV 0.124 0.250 0.126\nV 0.876 0.750 0.874\nO 0.751 0.000 0.249\nO 0.752 0.513 0.235\nO 0.248 0.013 0.239\nO 0.251 0.500 0.249\nO 0.749 0.500 0.751\nO 0.752 0.987 0.761\nO 0.248 0.487 0.765\nO 0.249 -0.000 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPbO4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.13), 22.3\u00b0(1.0), 29.7\u00b0(0.05), 31.1\u00b0(0.18), 31.4\u00b0(0.26), 33.6\u00b0(0.34), 42.5\u00b0(0.19), 44.8\u00b0(0.19), 48.5\u00b0(0.23), 53.6\u00b0(0.17), 56.9\u00b0(0.13), 61.7\u00b0(0.06), 63.5\u00b0(0.12), 70.7\u00b0(0.07), 72.2\u00b0(0.09), 76.6\u00b0(0.05), 82.2\u00b0(0.06), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115296", "output": "6.49 6.49 6.49\n141 141 55\nY 0.000 0.000 0.000\nPb 0.750 0.250 0.500\nO 0.941 0.441 0.500\nO 0.204 0.204 0.000\nO 0.796 0.796 0.000\nO 0.559 0.059 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2CuSi4O12.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.71), 14.1\u00b0(0.13), 14.4\u00b0(0.13), 19.2\u00b0(0.38), 21.1\u00b0(0.16), 22.6\u00b0(0.31), 23.3\u00b0(0.32), 25.9\u00b0(0.18), 26.3\u00b0(0.29), 28.5\u00b0(1.0), 31.2\u00b0(0.33), 32.2\u00b0(0.43), 34.4\u00b0(0.14), 35.8\u00b0(0.25), 36.9\u00b0(0.22), 38.2\u00b0(0.17), 40.7\u00b0(0.16), 44.3\u00b0(0.17), 50.3\u00b0(0.14), 54.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170179", "output": "4.76 7.08 7.84\n65 86 76\nHo 0.037 0.773 0.448\nHo 0.963 0.227 0.552\nCu 0.000 0.000 0.000\nSi 0.579 0.607 0.203\nSi 0.421 0.393 0.797\nSi 0.449 0.182 0.216\nSi 0.551 0.818 0.784\nO 0.271 0.769 0.194\nO 0.729 0.231 0.806\nO 0.283 0.317 0.007\nO 0.717 0.683 0.993\nO 0.208 0.424 0.629\nO 0.792 0.576 0.371\nO 0.262 0.987 0.796\nO 0.738 0.013 0.204\nO 0.549 0.354 0.280\nO 0.451 0.646 0.720\nO 0.226 0.074 0.373\nO 0.774 0.926 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CuF6.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.96), 21.6\u00b0(1.0), 30.3\u00b0(0.53), 37.3\u00b0(0.59), 44.0\u00b0(0.12), 48.5\u00b0(0.35), 49.2\u00b0(0.52), 57.9\u00b0(0.25), 58.7\u00b0(0.09), 59.8\u00b0(0.11), 72.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52229", "output": "5.89 5.89 5.89\n91 91 91\nLi 0.067 0.249 0.557\nLi 0.249 0.557 0.067\nLi 0.443 0.933 0.751\nLi 0.557 0.067 0.249\nLi 0.751 0.443 0.933\nLi 0.933 0.751 0.443\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nF 0.807 0.453 0.599\nF 0.695 0.077 0.918\nF 0.599 0.807 0.453\nF 0.547 0.401 0.193\nF 0.453 0.599 0.807\nF 0.082 0.305 0.923\nF 0.305 0.923 0.082\nF 0.193 0.547 0.401\nF 0.918 0.695 0.077\nF 0.077 0.918 0.695\nF 0.401 0.193 0.547\nF 0.923 0.082 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaRu.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.09), 27.4\u00b0(0.55), 37.3\u00b0(1.0), 48.4\u00b0(0.34), 51.1\u00b0(0.09), 55.2\u00b0(0.07), 56.5\u00b0(0.08), 58.9\u00b0(0.14), 62.7\u00b0(0.25), 73.0\u00b0(0.2), 77.6\u00b0(0.06), 79.6\u00b0(0.06), 83.0\u00b0(0.22), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128181", "output": "3.76 3.76 3.58\n90 90 119\nPa 0.667 0.333 0.750\nRu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2IrCl.\nThe XRD pattern shows main peaks at: 26.8\u00b0(1.0), 31.0\u00b0(0.88), 44.5\u00b0(0.94), 52.7\u00b0(0.51), 55.2\u00b0(0.25), 64.7\u00b0(0.15), 71.4\u00b0(0.2), 73.5\u00b0(0.33), 81.9\u00b0(0.31), 88.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51323", "output": "4.07 4.07 4.07\n60 60 60\nB 0.750 0.750 0.750\nB 0.250 0.250 0.250\nIr 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Ir.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 32.7\u00b0(0.92), 40.3\u00b0(0.95), 46.9\u00b0(0.47), 52.8\u00b0(0.46), 58.3\u00b0(0.34), 68.5\u00b0(0.31), 73.3\u00b0(0.24), 78.0\u00b0(0.16), 82.6\u00b0(0.37), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125512", "output": "3.87 3.87 3.87\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNi3B2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.11), 29.5\u00b0(0.3), 36.1\u00b0(0.56), 41.4\u00b0(1.0), 46.9\u00b0(0.38), 51.6\u00b0(0.49), 61.2\u00b0(0.11), 64.3\u00b0(0.19), 72.0\u00b0(0.09), 75.5\u00b0(0.17), 76.6\u00b0(0.27), 83.0\u00b0(0.08), 86.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179731", "output": "5.04 5.04 3.03\n90 90 119\nCa 0.000 0.000 0.500\nNi 0.500 0.500 -0.000\nNi 1.000 0.500 0.000\nNi 0.500 0.000 -0.000\nB 0.667 0.333 0.500\nB 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoCuS4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.16), 25.3\u00b0(0.08), 25.8\u00b0(0.49), 30.0\u00b0(0.71), 30.5\u00b0(0.92), 36.7\u00b0(0.56), 48.0\u00b0(0.19), 48.6\u00b0(0.58), 52.0\u00b0(0.3), 53.0\u00b0(1.0), 53.8\u00b0(0.25), 65.5\u00b0(0.08), 78.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170076", "output": "6.91 7.03 6.82\n90 60 120\nTi -0.000 -0.000 0.500\nTi -0.000 -0.000 0.000\nCo 0.500 0.500 0.000\nCo 0.500 -0.000 0.000\nCu 0.751 0.375 0.375\nCu 0.249 0.625 0.625\nS 0.025 0.769 0.238\nS 0.025 0.256 0.238\nS 0.497 0.248 0.779\nS 0.497 0.248 0.225\nS 0.975 0.231 0.762\nS 0.975 0.744 0.762\nS 0.503 0.752 0.221\nS 0.503 0.752 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCO3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.09), 29.3\u00b0(1.0), 35.9\u00b0(0.16), 37.4\u00b0(0.1), 41.8\u00b0(0.08), 43.0\u00b0(0.15), 47.4\u00b0(0.2), 48.4\u00b0(0.23), 57.2\u00b0(0.11), 60.5\u00b0(0.07), 64.5\u00b0(0.09), 83.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152813", "output": "5.01 5.01 8.56\n90 90 60\nCa 0.985 0.015 -0.000\nCa 0.651 0.682 0.665\nCa 0.318 0.349 0.335\nC 0.984 0.016 0.500\nC 0.318 0.349 0.829\nC 0.651 0.682 0.171\nO 0.244 0.756 0.500\nO 0.725 0.016 0.500\nO 0.984 0.275 0.500\nO 0.314 0.092 0.830\nO 0.908 0.686 0.170\nO 0.061 0.610 0.830\nO 0.390 0.939 0.170\nO 0.579 0.344 0.830\nO 0.656 0.421 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2DyY.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 44.7\u00b0(0.19), 55.5\u00b0(0.38), 65.1\u00b0(0.11), 73.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157265", "output": "5.73 5.73 5.73\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nDy 0.250 0.250 0.250\nY 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiCl.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 19.8\u00b0(0.15), 25.1\u00b0(0.66), 29.5\u00b0(0.64), 30.7\u00b0(0.3), 32.1\u00b0(0.1), 35.8\u00b0(0.39), 39.1\u00b0(0.4), 40.1\u00b0(0.49), 46.8\u00b0(0.06), 47.9\u00b0(0.36), 51.4\u00b0(0.07), 53.9\u00b0(0.24), 58.1\u00b0(0.1), 60.4\u00b0(0.23), 67.4\u00b0(0.13), 69.8\u00b0(0.05), 75.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114528", "output": "7.06 5.82 3.56\n90 90 90\nBa -0.037 -0.054 0.000\nBi 0.463 -0.052 0.000\nCl -0.028 0.446 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCO3.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 25.9\u00b0(0.51), 29.9\u00b0(0.13), 31.8\u00b0(0.11), 34.9\u00b0(0.19), 36.4\u00b0(0.53), 36.9\u00b0(0.12), 41.1\u00b0(0.11), 43.9\u00b0(0.43), 45.6\u00b0(0.21), 46.6\u00b0(0.17), 47.8\u00b0(0.29), 50.3\u00b0(0.24), 50.7\u00b0(0.11), 56.9\u00b0(0.09), 58.7\u00b0(0.1), 59.7\u00b0(0.09), 71.8\u00b0(0.09), 73.8\u00b0(0.11), 74.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166575", "output": "5.14 5.97 8.43\n90 90 90\nSr 0.250 0.758 0.916\nSr 0.750 0.242 0.084\nSr 0.250 0.258 0.584\nSr 0.750 0.742 0.416\nC 0.250 0.912 0.260\nC 0.750 0.088 0.740\nC 0.250 0.412 0.240\nC 0.750 0.588 0.760\nO 0.469 0.411 0.318\nO 0.969 0.589 0.682\nO 0.031 0.911 0.182\nO 0.531 0.089 0.818\nO 0.750 0.599 0.913\nO 0.250 0.401 0.087\nO 0.750 0.099 0.587\nO 0.250 0.901 0.413\nO 0.531 0.589 0.682\nO 0.031 0.411 0.318\nO 0.969 0.089 0.818\nO 0.469 0.911 0.182"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFeMo2O8.\nThe XRD pattern shows main peaks at: 22.4\u00b0(1.0), 32.0\u00b0(0.61), 39.5\u00b0(0.06), 43.6\u00b0(0.12), 45.8\u00b0(0.17), 51.7\u00b0(0.22), 55.1\u00b0(0.09), 57.0\u00b0(0.19), 63.4\u00b0(0.16), 65.2\u00b0(0.07), 67.0\u00b0(0.09), 71.6\u00b0(0.07), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12231", "output": "5.59 5.59 6.90\n90 90 120\nK 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nMo 0.333 0.667 0.259\nMo 0.667 0.333 0.741\nO 0.333 0.667 0.007\nO 0.667 0.333 0.993\nO 0.685 0.842 0.340\nO 0.158 0.315 0.340\nO 0.842 0.158 0.660\nO 0.315 0.158 0.660\nO 0.158 0.842 0.340\nO 0.842 0.685 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLaGeSe4.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.96), 16.3\u00b0(0.38), 19.0\u00b0(0.1), 25.2\u00b0(0.25), 28.2\u00b0(0.39), 28.6\u00b0(1.0), 29.8\u00b0(0.14), 31.0\u00b0(0.56), 31.3\u00b0(0.49), 33.0\u00b0(0.53), 37.2\u00b0(0.43), 38.2\u00b0(0.1), 39.6\u00b0(0.09), 40.3\u00b0(0.36), 41.4\u00b0(0.09), 43.0\u00b0(0.17), 48.1\u00b0(0.23), 51.6\u00b0(0.14), 55.7\u00b0(0.1), 56.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153011", "output": "7.08 6.95 8.95\n72 90 90\nK 0.004 0.746 0.062\nK 0.504 0.254 0.938\nLa 0.998 0.766 0.556\nLa 0.498 0.234 0.444\nGe 0.530 0.785 0.313\nGe 0.030 0.215 0.687\nSe 0.254 0.991 0.276\nSe 0.754 0.009 0.724\nSe 0.275 0.966 0.737\nSe 0.775 0.034 0.263\nSe 0.535 0.586 0.143\nSe 0.035 0.414 0.857\nSe 0.080 0.419 0.419\nSe 0.580 0.581 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAgSb.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.42), 20.9\u00b0(0.15), 22.0\u00b0(0.5), 23.1\u00b0(0.31), 23.9\u00b0(0.16), 30.3\u00b0(0.43), 31.0\u00b0(0.39), 32.2\u00b0(0.82), 36.6\u00b0(0.24), 37.3\u00b0(1.0), 39.2\u00b0(0.84), 41.1\u00b0(0.38), 41.7\u00b0(0.44), 44.4\u00b0(0.22), 54.8\u00b0(0.14), 58.2\u00b0(0.28), 60.1\u00b0(0.16), 64.5\u00b0(0.21), 64.9\u00b0(0.28), 69.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21669", "output": "4.59 7.69 8.49\n90 90 90\nCa 0.750 0.477 0.805\nCa 0.250 0.523 0.195\nCa 0.250 0.023 0.305\nCa 0.750 0.977 0.695\nAg 0.750 0.860 0.064\nAg 0.750 0.360 0.436\nAg 0.250 0.140 0.936\nAg 0.250 0.640 0.564\nSb 0.750 0.746 0.385\nSb 0.250 0.254 0.615\nSb 0.750 0.246 0.115\nSb 0.250 0.754 0.885"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSiO.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.36), 44.5\u00b0(1.0), 46.7\u00b0(0.75), 66.5\u00b0(0.3), 74.4\u00b0(0.06), 85.1\u00b0(0.29), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184643", "output": "3.89 3.89 2.55\n90 90 120\nV 0.000 -0.000 0.000\nSi 0.667 0.333 0.500\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrFe2O3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.07), 25.5\u00b0(0.21), 29.9\u00b0(0.81), 32.7\u00b0(0.75), 35.4\u00b0(1.0), 40.5\u00b0(0.37), 46.6\u00b0(0.34), 47.2\u00b0(0.32), 52.3\u00b0(0.23), 53.0\u00b0(0.31), 56.4\u00b0(0.25), 63.1\u00b0(0.23), 63.4\u00b0(0.18), 67.1\u00b0(0.16), 68.5\u00b0(0.2), 72.7\u00b0(0.16), 73.1\u00b0(0.16), 79.1\u00b0(0.1), 87.8\u00b0(0.07), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186482", "output": "6.10 6.10 3.50\n90 90 142\nSr -0.000 0.000 0.500\nFe 0.666 0.334 0.000\nFe 0.334 0.666 0.000\nO 0.168 0.832 0.000\nO 0.832 0.168 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTePb.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.12), 24.0\u00b0(1.0), 25.8\u00b0(0.06), 28.1\u00b0(0.32), 34.2\u00b0(0.38), 37.3\u00b0(0.62), 44.8\u00b0(0.35), 49.2\u00b0(0.15), 55.5\u00b0(0.22), 57.6\u00b0(0.18), 63.3\u00b0(0.27), 79.1\u00b0(0.07), 82.4\u00b0(0.06), 84.1\u00b0(0.06), 89.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135897", "output": "3.70 3.70 9.54\n90 90 90\nBa 0.000 0.000 0.044\nTe 0.000 0.000 0.703\nPb 0.000 0.000 0.399"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbH2.\nThe XRD pattern shows main peaks at: 33.9\u00b0(1.0), 39.3\u00b0(0.45), 56.8\u00b0(0.32), 67.8\u00b0(0.35), 71.3\u00b0(0.11), 84.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193144", "output": "3.24 3.24 3.24\n90 119 119\nH 0.500 0.250 0.750\nH 0.500 0.750 0.250\nNb -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2MoOs.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.08), 39.7\u00b0(1.0), 57.4\u00b0(0.16), 72.0\u00b0(0.34), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189432", "output": "4.54 4.54 4.54\n60 60 60\nMo -0.000 -0.000 0.000\nOs 0.500 0.500 0.500\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoTe.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.5), 40.0\u00b0(1.0), 49.8\u00b0(0.32), 57.5\u00b0(0.07), 58.2\u00b0(0.08), 65.2\u00b0(0.1), 65.7\u00b0(0.22), 79.5\u00b0(0.16), 80.1\u00b0(0.06), 86.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123893", "output": "3.66 3.66 3.21\n90 90 120\nCo 0.667 0.333 0.750\nTe 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCrCl3.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.34), 20.4\u00b0(0.26), 20.9\u00b0(0.12), 25.6\u00b0(0.76), 29.0\u00b0(0.32), 32.5\u00b0(0.38), 32.9\u00b0(1.0), 33.5\u00b0(0.82), 40.9\u00b0(0.13), 41.5\u00b0(0.33), 42.5\u00b0(0.24), 42.8\u00b0(0.13), 45.2\u00b0(0.13), 48.7\u00b0(0.11), 50.1\u00b0(0.1), 52.6\u00b0(0.43), 53.5\u00b0(0.11), 54.7\u00b0(0.12), 60.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86770", "output": "6.17 6.93 6.97\n119 92 90\nRb 0.757 0.333 0.667\nRb 0.243 0.667 0.333\nCr 0.500 0.000 -0.000\nCr 0.000 0.000 0.000\nCl 0.225 0.676 0.838\nCl 0.225 0.163 0.838\nCl 0.303 0.167 0.334\nCl 0.775 0.324 0.162\nCl 0.775 0.837 0.162\nCl 0.697 0.833 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgInHg.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.9), 37.9\u00b0(1.0), 44.8\u00b0(0.49), 54.7\u00b0(0.17), 60.1\u00b0(0.2), 68.5\u00b0(0.31), 73.3\u00b0(0.15), 81.0\u00b0(0.11), 85.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160887", "output": "4.75 4.75 4.75\n60 60 60\nMg 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaCrCl6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.16), 25.0\u00b0(0.78), 30.7\u00b0(0.9), 35.6\u00b0(1.0), 44.0\u00b0(0.33), 51.2\u00b0(0.56), 64.0\u00b0(0.19), 75.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108689", "output": "7.13 7.13 7.13\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nCl 0.767 0.233 0.233\nCl 0.233 0.767 0.767\nCl 0.233 0.767 0.233\nCl 0.767 0.233 0.767\nCl 0.233 0.233 0.767\nCl 0.767 0.767 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Cr3CuS8.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.29), 25.3\u00b0(0.32), 29.8\u00b0(0.93), 36.1\u00b0(0.69), 47.4\u00b0(0.43), 51.9\u00b0(1.0), 64.9\u00b0(0.12), 76.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132945", "output": "7.04 7.04 7.04\n59 59 59\nAl 0.006 0.006 0.006\nAl 0.625 0.625 0.625\nCr 0.489 0.003 0.003\nCr 0.003 0.003 0.489\nCr 0.003 0.489 0.003\nCu 0.374 0.374 0.374\nS 0.226 0.758 0.758\nS 0.758 0.758 0.226\nS 0.758 0.226 0.758\nS 0.757 0.757 0.757\nS 0.774 0.243 0.243\nS 0.243 0.243 0.774\nS 0.243 0.774 0.243\nS 0.241 0.241 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y5CuPb3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.06), 23.6\u00b0(0.46), 26.8\u00b0(0.3), 32.7\u00b0(0.98), 33.2\u00b0(1.0), 33.9\u00b0(0.8), 35.2\u00b0(0.07), 41.7\u00b0(0.15), 43.3\u00b0(0.42), 45.4\u00b0(0.06), 48.2\u00b0(0.21), 51.2\u00b0(0.29), 55.1\u00b0(0.14), 58.1\u00b0(0.12), 59.1\u00b0(0.17), 60.2\u00b0(0.11), 65.1\u00b0(0.19), 66.3\u00b0(0.23), 84.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85740", "output": "9.16 9.16 6.66\n90 90 120\nY 0.000 0.745 0.750\nY 0.667 0.333 0.000\nY 0.255 -0.000 0.250\nY 0.667 0.333 0.500\nY -0.000 0.255 0.250\nY 0.745 0.000 0.750\nY 0.745 0.745 0.250\nY 0.333 0.667 0.000\nY 0.333 0.667 0.500\nY 0.255 0.255 0.750\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nPb -0.000 0.389 0.750\nPb 0.389 -0.000 0.750\nPb 0.389 0.389 0.250\nPb 0.611 0.611 0.750\nPb 0.000 0.611 0.250\nPb 0.611 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMn3Te4.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 28.0\u00b0(0.14), 40.1\u00b0(0.66), 47.4\u00b0(0.31), 57.9\u00b0(0.07), 63.7\u00b0(0.07), 72.8\u00b0(0.15), 78.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109386", "output": "4.50 4.50 12.70\n90 90 90\nMg 0.000 0.000 0.000\nMn 0.500 0.500 0.747\nMn 0.000 0.000 0.500\nMn 0.500 0.500 0.253\nTe 0.000 0.500 0.624\nTe 0.500 0.000 0.376\nTe 0.000 0.500 0.131\nTe 0.500 0.000 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuRh.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.14), 31.9\u00b0(1.0), 33.8\u00b0(0.43), 36.2\u00b0(0.07), 45.7\u00b0(0.47), 47.2\u00b0(0.8), 58.1\u00b0(0.32), 66.6\u00b0(0.14), 71.1\u00b0(0.06), 75.8\u00b0(0.15), 76.9\u00b0(0.13), 80.1\u00b0(0.12), 85.6\u00b0(0.29), 88.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71448", "output": "2.81 2.81 5.30\n90 90 90\nBe 0.000 0.000 0.737\nBe 0.000 0.000 0.263\nCu 0.500 0.500 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoN2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.14), 24.1\u00b0(0.86), 25.3\u00b0(1.0), 32.4\u00b0(0.12), 34.2\u00b0(0.24), 36.4\u00b0(0.42), 36.7\u00b0(0.27), 37.9\u00b0(0.28), 44.6\u00b0(0.14), 47.5\u00b0(0.08), 48.2\u00b0(0.2), 51.5\u00b0(0.22), 52.3\u00b0(0.21), 54.6\u00b0(0.16), 60.0\u00b0(0.11), 60.5\u00b0(0.13), 61.9\u00b0(0.15), 67.2\u00b0(0.1), 67.8\u00b0(0.08), 69.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8278", "output": "3.77 5.58 5.76\n41 70 70\nMo 0.380 0.933 0.306\nMo 0.620 0.067 0.694\nN 0.172 0.055 0.601\nN 0.828 0.945 0.399\nN 0.417 0.337 0.830\nN 0.583 0.663 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeO.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 40.7\u00b0(0.72), 50.3\u00b0(0.28), 58.9\u00b0(0.37), 66.7\u00b0(0.18), 81.3\u00b0(0.13), 88.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183643", "output": "3.63 3.63 3.12\n90 90 120\nTa 0.667 0.333 0.500\nBe 0.000 -0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VF6.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 20.0\u00b0(0.45), 21.4\u00b0(0.85), 22.4\u00b0(0.81), 27.1\u00b0(0.59), 33.0\u00b0(0.23), 35.0\u00b0(0.14), 35.9\u00b0(0.32), 36.6\u00b0(0.31), 38.4\u00b0(0.13), 40.7\u00b0(0.55), 44.2\u00b0(0.88), 44.9\u00b0(0.14), 45.8\u00b0(0.1), 53.4\u00b0(0.1), 56.0\u00b0(0.17), 60.4\u00b0(0.24), 62.8\u00b0(0.3), 64.0\u00b0(0.1), 65.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45784", "output": "5.15 8.86 5.71\n90 120 90\nLi 0.486 0.168 0.921\nLi 0.952 0.338 0.827\nLi 0.825 0.668 0.598\nLi 0.175 0.168 0.402\nLi 0.514 0.668 0.079\nLi 0.048 0.838 0.173\nV 0.760 0.997 0.533\nV 0.240 0.497 0.467\nF 0.780 0.828 0.309\nF 0.204 0.340 0.211\nF 0.321 -0.004 0.311\nF 0.290 0.663 0.260\nF 0.220 0.328 0.691\nF 0.679 0.496 0.689\nF 0.236 0.640 0.726\nF 0.710 0.163 0.740\nF 0.810 0.524 0.271\nF 0.796 0.840 0.789\nF 0.190 0.024 0.729\nF 0.764 0.140 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3NiSb8.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.15), 31.0\u00b0(0.42), 31.5\u00b0(0.82), 34.0\u00b0(1.0), 41.9\u00b0(0.08), 43.8\u00b0(0.43), 49.7\u00b0(0.16), 50.4\u00b0(0.2), 55.0\u00b0(0.17), 57.3\u00b0(0.06), 64.8\u00b0(0.22), 66.8\u00b0(0.06), 77.2\u00b0(0.09), 78.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171701", "output": "3.34 5.74 13.05\n89 90 90\nFe 0.500 0.498 0.251\nFe 0.500 0.502 0.749\nFe -0.000 -0.000 0.000\nNi -0.000 -0.000 0.500\nSb 0.500 0.697 0.073\nSb 0.500 0.693 0.573\nSb 0.500 0.307 0.427\nSb 0.500 0.303 0.927\nSb -0.000 0.200 0.176\nSb -0.000 0.196 0.682\nSb 0.000 0.804 0.318\nSb 0.000 0.800 0.824"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeOsW.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.53), 29.3\u00b0(0.21), 37.4\u00b0(0.21), 40.3\u00b0(1.0), 44.6\u00b0(0.18), 48.2\u00b0(0.49), 59.5\u00b0(0.13), 67.4\u00b0(0.18), 73.5\u00b0(0.19), 75.1\u00b0(0.09), 81.5\u00b0(0.13), 84.4\u00b0(0.18), 87.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69461", "output": "2.78 2.78 6.10\n90 90 119\nBe 0.000 0.000 0.011\nOs 0.667 0.333 0.317\nW 0.333 0.667 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UFe2Ge2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.09), 24.0\u00b0(0.34), 31.4\u00b0(0.41), 36.0\u00b0(1.0), 36.7\u00b0(0.83), 37.7\u00b0(0.07), 45.0\u00b0(0.55), 53.1\u00b0(0.26), 58.9\u00b0(0.49), 65.5\u00b0(0.18), 67.5\u00b0(0.19), 72.1\u00b0(0.23), 77.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17772", "output": "4.03 4.03 5.55\n111 111 90\nU 0.000 0.000 0.000\nFe 0.250 0.750 0.500\nFe 0.750 0.250 0.500\nGe 0.630 0.630 0.260\nGe 0.370 0.370 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3InCo2S8.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.23), 25.4\u00b0(0.36), 29.2\u00b0(0.43), 29.7\u00b0(1.0), 35.9\u00b0(0.73), 44.8\u00b0(0.05), 46.8\u00b0(0.1), 47.5\u00b0(0.26), 51.1\u00b0(0.53), 52.2\u00b0(0.57), 65.0\u00b0(0.11), 76.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137355", "output": "7.15 7.15 7.15\n58 58 58\nCr -0.000 0.500 0.500\nCr 0.500 0.500 0.000\nCr 0.500 -0.000 0.500\nIn 0.500 0.500 0.500\nCo 0.128 0.128 0.128\nCo 0.872 0.872 0.872\nS 0.258 0.258 0.258\nS 0.741 0.241 0.241\nS 0.241 0.241 0.741\nS 0.241 0.741 0.241\nS 0.742 0.742 0.742\nS 0.259 0.759 0.759\nS 0.759 0.759 0.259\nS 0.759 0.259 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAlSi2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.21), 25.7\u00b0(0.23), 28.4\u00b0(0.12), 29.4\u00b0(0.46), 36.7\u00b0(0.67), 38.7\u00b0(1.0), 39.5\u00b0(0.07), 43.2\u00b0(0.08), 47.1\u00b0(0.11), 52.9\u00b0(0.21), 58.0\u00b0(0.13), 61.7\u00b0(0.11), 65.3\u00b0(0.07), 67.4\u00b0(0.37), 70.6\u00b0(0.07), 71.4\u00b0(0.1), 78.0\u00b0(0.07), 83.0\u00b0(0.07), 88.7\u00b0(0.07), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180201", "output": "3.46 3.46 6.28\n90 90 90\nY 0.500 0.500 0.618\nAl -0.000 -0.000 0.929\nSi 0.000 -0.000 0.324\nSi 0.500 0.500 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Tl.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 34.3\u00b0(0.19), 36.2\u00b0(0.31), 50.7\u00b0(0.26), 52.1\u00b0(0.11), 59.2\u00b0(0.16), 61.6\u00b0(0.25), 63.9\u00b0(0.12), 82.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168513", "output": "6.30 6.30 6.30\n133 133 67\nLa 0.750 0.250 0.500\nLa 0.250 0.750 0.500\nLa 0.500 0.500 0.000\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeTm3.\nThe XRD pattern shows main peaks at: 31.6\u00b0(1.0), 36.5\u00b0(0.35), 36.9\u00b0(0.17), 52.9\u00b0(0.23), 62.6\u00b0(0.29), 63.2\u00b0(0.13), 65.9\u00b0(0.12), 86.1\u00b0(0.06), 86.6\u00b0(0.12), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102469", "output": "5.99 5.99 5.99\n131 131 71\nCe 0.000 0.000 0.000\nTm 0.750 0.250 0.500\nTm 0.250 0.750 0.500\nTm 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2GaC.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.21), 39.4\u00b0(1.0), 60.1\u00b0(0.19), 74.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189800", "output": "3.08 3.08 13.36\n90 90 120\nTi 0.333 0.667 0.086\nTi 0.667 0.333 0.586\nTi 0.667 0.333 0.914\nTi 0.333 0.667 0.414\nGa 0.333 0.667 0.750\nGa 0.667 0.333 0.250\nC -0.000 -0.000 0.500\nC 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnPd.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.39), 30.6\u00b0(0.24), 37.1\u00b0(0.21), 40.3\u00b0(1.0), 46.6\u00b0(0.14), 48.8\u00b0(0.41), 61.0\u00b0(0.14), 67.0\u00b0(0.16), 75.4\u00b0(0.11), 76.0\u00b0(0.15), 81.2\u00b0(0.12), 85.5\u00b0(0.14), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75014", "output": "2.79 2.79 5.85\n90 90 120\nBe 0.000 0.000 0.985\nZn 0.667 0.333 0.319\nPd 0.333 0.667 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHS.\nThe XRD pattern shows main peaks at: 21.8\u00b0(1.0), 27.3\u00b0(0.91), 35.2\u00b0(0.84), 44.5\u00b0(0.12), 48.3\u00b0(0.26), 53.0\u00b0(0.23), 53.6\u00b0(0.36), 56.3\u00b0(0.09), 61.1\u00b0(0.13), 67.7\u00b0(0.18), 74.5\u00b0(0.08), 75.9\u00b0(0.08), 77.3\u00b0(0.08), 81.5\u00b0(0.14), 88.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116142", "output": "3.77 3.77 4.07\n90 90 120\nLi 0.333 0.667 0.000\nH 0.000 0.000 0.000\nS 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAsRu2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.09), 40.3\u00b0(1.0), 58.3\u00b0(0.16), 73.3\u00b0(0.32), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75638", "output": "4.47 4.47 4.47\n60 60 60\nSc 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrIn2Sn2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.22), 18.5\u00b0(0.15), 28.7\u00b0(0.96), 29.7\u00b0(0.61), 33.5\u00b0(1.0), 37.5\u00b0(0.12), 40.8\u00b0(0.56), 44.9\u00b0(0.15), 45.4\u00b0(0.37), 48.1\u00b0(0.34), 56.1\u00b0(0.19), 57.1\u00b0(0.37), 57.6\u00b0(0.09), 64.9\u00b0(0.28), 68.8\u00b0(0.06), 70.5\u00b0(0.11), 77.0\u00b0(0.15), 78.8\u00b0(0.16), 80.3\u00b0(0.17), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156097", "output": "5.35 5.35 6.63\n113 113 89\nSr 0.000 0.000 0.000\nIn 0.628 0.628 0.256\nIn 0.372 0.372 0.744\nSn 0.750 0.250 0.500\nSn 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.07), 30.7\u00b0(0.32), 37.6\u00b0(1.0), 43.1\u00b0(0.14), 53.8\u00b0(0.14), 54.7\u00b0(0.21), 68.3\u00b0(0.16), 72.0\u00b0(0.2), 75.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127273", "output": "3.36 3.36 4.20\n90 90 119\nTl 0.667 0.333 0.750\nPd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAuSO.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.81), 19.7\u00b0(0.58), 23.5\u00b0(0.23), 29.2\u00b0(0.76), 29.7\u00b0(0.55), 30.4\u00b0(0.85), 32.0\u00b0(1.0), 36.4\u00b0(0.69), 36.9\u00b0(0.18), 43.0\u00b0(0.47), 44.7\u00b0(0.9), 48.2\u00b0(0.4), 51.0\u00b0(0.38), 53.3\u00b0(0.22), 60.2\u00b0(0.2), 60.5\u00b0(0.34), 71.6\u00b0(0.18), 72.7\u00b0(0.18), 79.4\u00b0(0.15), 85.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159953", "output": "4.16 4.16 9.02\n90 90 89\nLa 0.123 0.377 0.134\nLa 0.623 0.877 0.866\nAu 0.873 0.127 0.500\nAu 0.373 0.627 0.500\nS 0.622 0.878 0.292\nS 0.122 0.378 0.708\nO 0.623 0.377 0.000\nO 0.123 0.877 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeP2O8.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.95), 22.5\u00b0(0.76), 23.0\u00b0(0.33), 24.2\u00b0(0.73), 30.2\u00b0(1.0), 31.9\u00b0(0.75), 34.9\u00b0(0.48), 38.3\u00b0(0.6), 42.3\u00b0(0.31), 43.0\u00b0(0.16), 43.3\u00b0(0.19), 47.1\u00b0(0.27), 49.5\u00b0(0.22), 50.6\u00b0(0.16), 53.0\u00b0(0.17), 59.8\u00b0(0.19), 62.2\u00b0(0.16), 62.9\u00b0(0.16), 64.9\u00b0(0.14), 66.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151135", "output": "4.74 4.74 7.76\n85 85 65\nBa -0.000 -0.000 0.500\nGe 0.000 0.000 0.000\nP 0.628 0.628 0.197\nP 0.372 0.372 0.803\nO 0.767 0.767 0.045\nO 0.233 0.233 0.955\nO 0.681 0.681 0.380\nO 0.319 0.319 0.620\nO 0.761 0.268 0.178\nO 0.732 0.239 0.822\nO 0.239 0.732 0.822\nO 0.268 0.761 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcBi5.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 38.0\u00b0(0.42), 47.0\u00b0(0.21), 55.0\u00b0(0.14), 62.0\u00b0(0.2), 68.8\u00b0(0.16), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123778", "output": "4.74 4.74 11.49\n90 90 120\nAc 0.000 0.000 0.250\nBi 0.667 0.333 0.070\nBi 0.667 0.333 0.589\nBi 0.333 0.667 0.430\nBi 0.333 0.667 0.911\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaP.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.36), 16.2\u00b0(1.0), 21.6\u00b0(0.39), 21.9\u00b0(0.39), 22.7\u00b0(0.78), 27.0\u00b0(0.17), 28.1\u00b0(0.53), 28.9\u00b0(0.45), 31.6\u00b0(0.36), 32.8\u00b0(0.34), 33.5\u00b0(0.17), 37.1\u00b0(0.45), 40.3\u00b0(0.39), 40.9\u00b0(0.19), 43.9\u00b0(0.14), 44.6\u00b0(0.14), 50.0\u00b0(0.19), 50.6\u00b0(0.18), 55.6\u00b0(0.18), 58.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137982", "output": "8.19 6.19 3.91\n90 90 41\nBa -0.045 -0.055 0.000\nNa 0.455 -0.055 0.000\nP -0.045 0.445 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAlO3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.77), 26.7\u00b0(0.21), 33.4\u00b0(0.2), 34.1\u00b0(1.0), 34.5\u00b0(0.26), 35.6\u00b0(0.15), 41.6\u00b0(0.21), 42.4\u00b0(0.29), 43.9\u00b0(0.08), 48.8\u00b0(0.24), 50.4\u00b0(0.15), 55.3\u00b0(0.14), 55.8\u00b0(0.24), 60.2\u00b0(0.09), 60.7\u00b0(0.1), 61.4\u00b0(0.29), 67.1\u00b0(0.1), 71.7\u00b0(0.15), 77.8\u00b0(0.06), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50524", "output": "5.20 5.36 7.42\n90 90 90\nDy 0.013 0.946 0.750\nDy 0.487 0.446 0.750\nDy 0.513 0.554 0.250\nDy 0.987 0.054 0.250\nAl 0.000 0.500 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.000\nAl 0.500 0.000 0.500\nO 0.794 0.794 0.045\nO 0.706 0.294 0.455\nO 0.706 0.294 0.045\nO 0.586 0.022 0.750\nO 0.414 0.978 0.250\nO 0.206 0.206 0.545\nO 0.294 0.706 0.545\nO 0.206 0.206 0.955\nO 0.794 0.794 0.455\nO 0.086 0.478 0.250\nO 0.294 0.706 0.955\nO 0.914 0.522 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMnO3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.21), 25.5\u00b0(0.12), 32.0\u00b0(0.21), 32.5\u00b0(1.0), 34.0\u00b0(0.08), 39.7\u00b0(0.09), 40.4\u00b0(0.12), 46.5\u00b0(0.24), 46.8\u00b0(0.14), 48.0\u00b0(0.11), 53.2\u00b0(0.13), 57.3\u00b0(0.1), 57.8\u00b0(0.09), 58.4\u00b0(0.32), 63.8\u00b0(0.07), 68.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168442", "output": "5.45 5.60 7.76\n89 90 90\nNd 0.512 0.448 0.250\nNd 0.012 0.052 0.750\nNd 0.488 0.552 0.750\nNd 0.988 0.948 0.250\nMn -0.000 0.500 0.000\nMn 0.500 0.000 0.000\nMn -0.000 0.500 0.500\nMn 0.500 0.000 0.500\nO 0.418 0.019 0.250\nO 0.918 0.481 0.750\nO 0.582 0.981 0.750\nO 0.082 0.519 0.250\nO 0.791 0.207 0.044\nO 0.291 0.293 0.956\nO 0.209 0.793 0.956\nO 0.709 0.707 0.044\nO 0.709 0.707 0.456\nO 0.209 0.793 0.544\nO 0.291 0.293 0.544\nO 0.791 0.207 0.456"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2ScIr.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.15), 38.0\u00b0(1.0), 44.9\u00b0(0.08), 54.9\u00b0(0.18), 68.7\u00b0(0.37), 81.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180062", "output": "4.73 4.73 4.73\n60 60 60\nHf 0.250 0.250 0.250\nHf 0.750 0.750 0.750\nSc -0.000 -0.000 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Se4.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.12), 25.2\u00b0(0.14), 29.6\u00b0(0.44), 31.0\u00b0(0.37), 35.9\u00b0(0.87), 47.2\u00b0(0.31), 51.7\u00b0(1.0), 64.5\u00b0(0.18), 76.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148127", "output": "7.08 7.08 7.08\n60 60 60\nNi 0.500 0.500 0.500\nNi 0.125 0.125 0.625\nNi 0.125 0.125 0.125\nNi 0.125 0.625 0.125\nNi 0.750 0.750 0.750\nNi 0.625 0.125 0.125\nSe 0.883 0.883 0.883\nSe 0.883 0.883 0.350\nSe 0.367 0.367 0.367\nSe 0.367 0.367 0.900\nSe 0.883 0.350 0.883\nSe 0.367 0.900 0.367\nSe 0.900 0.367 0.367\nSe 0.350 0.883 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAlH6.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.78), 27.8\u00b0(1.0), 33.0\u00b0(0.62), 35.4\u00b0(0.21), 43.7\u00b0(0.34), 45.5\u00b0(0.23), 49.1\u00b0(0.19), 52.6\u00b0(0.49), 57.4\u00b0(0.13), 62.0\u00b0(0.19), 67.8\u00b0(0.15), 76.2\u00b0(0.12), 78.9\u00b0(0.1), 81.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150090", "output": "4.25 4.25 4.25\n98 98 98\nCe 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.704 0.704 0.061\nH 0.061 0.704 0.704\nH 0.704 0.061 0.704\nH 0.296 0.296 0.939\nH 0.296 0.939 0.296\nH 0.939 0.296 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2TcIr.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 11.5\u00b0(0.06), 12.5\u00b0(0.38), 17.8\u00b0(0.17), 19.4\u00b0(0.06), 20.9\u00b0(0.25), 21.8\u00b0(0.23), 22.2\u00b0(0.17), 23.1\u00b0(0.08), 25.2\u00b0(0.07), 26.4\u00b0(0.06), 27.5\u00b0(0.13), 31.0\u00b0(0.09), 33.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81634", "output": "9.17 9.79 9.79\n61 62 62\nSi 0.746 0.000 0.000\nSi 0.254 -0.000 -0.000\nTc 0.000 0.000 0.000\nIr 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CdAu2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.1), 26.6\u00b0(0.28), 27.9\u00b0(0.17), 33.3\u00b0(1.0), 36.6\u00b0(0.56), 39.3\u00b0(0.05), 44.0\u00b0(0.44), 46.7\u00b0(0.21), 52.8\u00b0(0.23), 57.7\u00b0(0.09), 60.1\u00b0(0.07), 60.8\u00b0(0.08), 63.9\u00b0(0.28), 70.3\u00b0(0.18), 71.1\u00b0(0.21), 77.9\u00b0(0.08), 82.0\u00b0(0.13), 87.4\u00b0(0.07), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158078", "output": "6.85 6.85 6.85\n150 150 41\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nAu 0.374 0.374 0.000\nAu 0.626 0.626 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAg.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.46), 31.1\u00b0(0.87), 33.0\u00b0(0.7), 34.8\u00b0(1.0), 38.4\u00b0(0.91), 38.7\u00b0(0.53), 40.1\u00b0(0.28), 44.7\u00b0(0.11), 51.8\u00b0(0.39), 52.4\u00b0(0.4), 57.0\u00b0(0.25), 60.8\u00b0(0.18), 63.6\u00b0(0.11), 67.0\u00b0(0.21), 67.6\u00b0(0.14), 69.9\u00b0(0.15), 72.5\u00b0(0.12), 74.5\u00b0(0.2), 75.5\u00b0(0.12), 77.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150042", "output": "4.65 5.85 7.32\n90 90 90\nYb 0.750 0.859 0.181\nYb 0.250 0.359 0.319\nYb 0.250 0.141 0.819\nYb 0.750 0.641 0.681\nAg 0.750 0.355 0.039\nAg 0.250 0.855 0.461\nAg 0.250 0.645 0.961\nAg 0.750 0.145 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4RuN4.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.41), 18.4\u00b0(0.23), 19.2\u00b0(0.14), 20.0\u00b0(0.15), 22.2\u00b0(0.12), 22.8\u00b0(0.22), 30.1\u00b0(0.14), 31.8\u00b0(1.0), 32.2\u00b0(0.52), 34.4\u00b0(0.55), 36.4\u00b0(0.51), 37.2\u00b0(0.51), 39.5\u00b0(0.63), 42.6\u00b0(0.13), 47.9\u00b0(0.15), 51.5\u00b0(0.13), 53.4\u00b0(0.15), 54.5\u00b0(0.17), 55.0\u00b0(0.11), 56.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117237", "output": "6.05 6.01 8.66\n68 78 69\nCa 0.784 0.582 0.153\nCa 0.216 0.418 0.847\nCa 0.726 0.210 0.981\nCa 0.274 0.790 0.019\nCa 0.733 0.488 0.569\nCa 0.267 0.512 0.431\nCa 0.209 0.953 0.621\nCa 0.791 0.047 0.379\nRu 0.299 0.141 0.243\nRu 0.701 0.859 0.757\nN 0.982 0.683 0.618\nN 0.018 0.317 0.382\nN 0.946 0.845 0.889\nN 0.054 0.155 0.111\nN 0.520 0.621 0.797\nN 0.480 0.379 0.203\nN 0.508 0.831 0.336\nN 0.492 0.169 0.664"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2OF3.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.93), 28.1\u00b0(0.82), 35.8\u00b0(1.0), 39.1\u00b0(0.13), 40.5\u00b0(0.16), 41.5\u00b0(0.18), 46.1\u00b0(0.07), 49.5\u00b0(0.05), 53.2\u00b0(0.59), 54.9\u00b0(0.56), 58.1\u00b0(0.11), 62.7\u00b0(0.1), 68.7\u00b0(0.31), 79.9\u00b0(0.06), 84.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44035", "output": "4.61 4.61 8.96\n90 90 93\nCo 0.953 0.953 0.000\nCo 0.034 0.034 0.336\nCo 0.034 0.034 0.664\nCo 0.493 0.493 0.169\nCo 0.493 0.493 0.831\nCo 0.499 0.499 0.500\nO 0.321 0.321 0.663\nO 0.665 0.665 0.000\nO 0.321 0.321 0.337\nF 0.788 0.196 0.831\nF 0.196 0.788 0.169\nF 0.196 0.788 0.831\nF 0.221 0.797 0.500\nF 0.269 0.269 0.000\nF 0.716 0.716 0.661\nF 0.716 0.716 0.339\nF 0.788 0.196 0.169\nF 0.797 0.221 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgS2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.55), 26.2\u00b0(0.37), 28.1\u00b0(1.0), 36.4\u00b0(0.31), 43.6\u00b0(0.49), 47.5\u00b0(0.43), 51.6\u00b0(0.36), 52.7\u00b0(0.16), 66.4\u00b0(0.17), 74.7\u00b0(0.1), 80.1\u00b0(0.07), 82.8\u00b0(0.16), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101187", "output": "4.15 4.15 6.79\n90 90 120\nIn 0.667 0.333 0.023\nAg 0.333 0.667 0.479\nS 0.333 0.667 0.869\nS 0.667 0.333 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBe2Cr.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.05), 25.9\u00b0(1.0), 40.3\u00b0(0.78), 41.0\u00b0(0.28), 44.7\u00b0(0.14), 47.9\u00b0(0.22), 55.3\u00b0(0.23), 62.2\u00b0(0.08), 64.8\u00b0(0.13), 67.6\u00b0(0.16), 70.1\u00b0(0.07), 79.3\u00b0(0.09), 82.2\u00b0(0.07), 84.1\u00b0(0.17), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70358", "output": "4.86 4.86 4.86\n134 134 66\nY 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPS2.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.16), 23.6\u00b0(0.21), 24.2\u00b0(0.46), 26.6\u00b0(1.0), 33.7\u00b0(0.95), 34.1\u00b0(0.72), 41.9\u00b0(0.41), 44.1\u00b0(0.37), 48.3\u00b0(0.3), 54.8\u00b0(0.18), 56.0\u00b0(0.22), 60.5\u00b0(0.25), 61.3\u00b0(0.21), 67.5\u00b0(0.21), 68.5\u00b0(0.1), 70.8\u00b0(0.1), 71.8\u00b0(0.13), 80.7\u00b0(0.15), 85.8\u00b0(0.1), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184767", "output": "3.77 3.77 7.35\n90 90 90\nRb 0.500 0.500 0.428\nP -0.000 0.000 0.932\nS 0.000 -0.000 0.658\nS 0.500 0.500 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSi2Pd2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.07), 22.4\u00b0(0.2), 34.1\u00b0(0.26), 34.5\u00b0(1.0), 36.1\u00b0(0.16), 41.8\u00b0(0.39), 50.5\u00b0(0.09), 56.4\u00b0(0.17), 60.7\u00b0(0.12), 63.9\u00b0(0.16), 71.7\u00b0(0.23), 72.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175927", "output": "4.32 4.32 5.84\n111 111 90\nLa 0.000 0.000 0.000\nSi 0.621 0.621 0.242\nSi 0.379 0.379 0.758\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PrGe.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.08), 25.4\u00b0(1.0), 30.2\u00b0(0.9), 36.9\u00b0(0.49), 37.6\u00b0(0.21), 41.4\u00b0(0.51), 49.2\u00b0(0.18), 52.1\u00b0(0.21), 53.7\u00b0(0.13), 56.7\u00b0(0.13), 57.2\u00b0(0.36), 68.6\u00b0(0.17), 75.6\u00b0(0.08), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149821", "output": "4.36 4.36 9.57\n90 90 119\nLi 0.667 0.333 0.065\nLi 0.333 0.667 0.565\nLi 0.333 0.667 0.935\nLi 0.667 0.333 0.435\nPr 0.667 0.333 0.750\nPr 0.333 0.667 0.250\nGe 0.000 0.000 0.000\nGe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGePt.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.43), 23.3\u00b0(0.54), 23.7\u00b0(0.17), 24.8\u00b0(0.6), 26.4\u00b0(0.68), 26.8\u00b0(0.42), 33.7\u00b0(0.44), 34.3\u00b0(0.92), 39.6\u00b0(0.52), 40.7\u00b0(0.56), 41.4\u00b0(1.0), 48.2\u00b0(0.22), 48.9\u00b0(0.46), 49.6\u00b0(0.44), 54.4\u00b0(0.16), 55.2\u00b0(0.16), 58.0\u00b0(0.37), 66.7\u00b0(0.26), 73.9\u00b0(0.27), 74.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151797", "output": "4.44 7.17 7.52\n90 90 90\nCa 0.250 0.993 0.302\nCa 0.750 0.507 0.802\nCa 0.750 0.007 0.698\nCa 0.250 0.493 0.198\nGe 0.250 0.318 0.583\nGe 0.750 0.182 0.083\nGe 0.750 0.682 0.417\nGe 0.250 0.818 0.917\nPt 0.250 0.201 0.908\nPt 0.750 0.299 0.408\nPt 0.750 0.799 0.092\nPt 0.250 0.701 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCN2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.61), 21.8\u00b0(0.61), 24.4\u00b0(0.52), 27.5\u00b0(0.32), 29.2\u00b0(0.43), 30.0\u00b0(0.45), 32.0\u00b0(1.0), 32.9\u00b0(0.32), 36.3\u00b0(0.25), 39.9\u00b0(0.43), 44.7\u00b0(0.23), 47.4\u00b0(0.16), 50.3\u00b0(0.17), 50.7\u00b0(0.38), 51.4\u00b0(0.16), 52.7\u00b0(0.13), 57.1\u00b0(0.2), 58.9\u00b0(0.14), 59.9\u00b0(0.13), 72.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29759", "output": "3.84 5.59 11.93\n90 90 90\nPb 0.471 0.391 0.637\nPb 0.971 0.109 0.137\nPb 0.971 0.609 0.363\nPb 0.471 0.891 0.863\nC 0.971 0.383 0.897\nC 0.471 0.617 0.103\nC 0.971 0.883 0.603\nC 0.471 0.117 0.397\nN 0.471 0.821 0.061\nN 0.971 0.679 0.561\nN 0.471 0.922 0.351\nN 0.971 0.578 0.851\nN 0.471 0.422 0.149\nN 0.471 0.321 0.439\nN 0.971 0.179 0.939\nN 0.971 0.078 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2BeBr.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.61), 24.0\u00b0(0.58), 31.9\u00b0(0.39), 32.2\u00b0(0.22), 33.0\u00b0(0.22), 36.1\u00b0(1.0), 46.2\u00b0(0.27), 46.6\u00b0(0.09), 49.1\u00b0(0.13), 52.7\u00b0(0.13), 57.2\u00b0(0.27), 58.0\u00b0(0.09), 59.6\u00b0(0.23), 67.4\u00b0(0.08), 76.5\u00b0(0.12), 78.9\u00b0(0.2), 84.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68919", "output": "6.26 6.26 6.26\n143 143 52\nMg 0.000 0.000 0.000\nMg 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nBr 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Tc.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.28), 25.6\u00b0(0.55), 30.5\u00b0(0.23), 35.3\u00b0(0.24), 37.8\u00b0(0.24), 40.2\u00b0(1.0), 49.3\u00b0(0.12), 51.3\u00b0(0.19), 52.6\u00b0(0.13), 63.4\u00b0(0.16), 69.8\u00b0(0.18), 76.2\u00b0(0.18), 77.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109059", "output": "5.87 5.87 4.77\n90 90 119\nMg 0.174 0.348 0.250\nMg 0.174 0.826 0.250\nMg 0.652 0.826 0.250\nMg 0.348 0.174 0.750\nMg 0.826 0.174 0.750\nMg 0.826 0.652 0.750\nTc 0.667 0.333 0.250\nTc 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ZnSi.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.25), 27.5\u00b0(1.0), 33.7\u00b0(0.27), 38.6\u00b0(0.19), 39.3\u00b0(0.63), 44.0\u00b0(0.13), 48.0\u00b0(0.66), 56.2\u00b0(0.25), 56.8\u00b0(0.2), 64.2\u00b0(0.16), 67.7\u00b0(0.07), 70.8\u00b0(0.11), 77.5\u00b0(0.32), 84.5\u00b0(0.06), 89.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70587", "output": "3.24 3.24 4.67\n90 90 90\nBe 0.000 0.000 0.266\nBe 0.000 0.000 0.734\nZn 0.500 0.500 0.000\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlFeO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.19), 30.7\u00b0(1.0), 36.2\u00b0(0.25), 44.0\u00b0(0.14), 54.6\u00b0(0.4), 64.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104831", "output": "5.82 5.82 5.82\n59 59 59\nTl 0.875 0.875 0.875\nTl 0.125 0.125 0.125\nFe 0.625 0.625 0.625\nFe 0.375 0.375 0.375\nO 0.000 0.500 0.500\nO 0.500 -0.000 0.500\nO 0.500 0.500 -0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHfS3.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.54), 20.4\u00b0(0.05), 25.1\u00b0(0.26), 25.8\u00b0(1.0), 26.5\u00b0(0.26), 36.9\u00b0(0.53), 40.4\u00b0(0.15), 41.4\u00b0(0.27), 44.7\u00b0(0.16), 45.2\u00b0(0.13), 46.0\u00b0(0.16), 46.4\u00b0(0.35), 53.1\u00b0(0.18), 55.1\u00b0(0.06), 55.9\u00b0(0.11), 62.2\u00b0(0.07), 74.4\u00b0(0.07), 79.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154786", "output": "6.72 7.09 9.74\n90 90 90\nSr 0.524 0.579 0.750\nSr 0.476 0.421 0.250\nSr 0.976 0.079 0.750\nSr 0.024 0.921 0.250\nHf 0.500 0.000 0.000\nHf 0.000 0.500 0.500\nHf 0.500 0.000 0.500\nHf 0.000 0.500 0.000\nS 0.903 0.517 0.250\nS 0.597 0.017 0.250\nS 0.097 0.483 0.750\nS 0.192 0.196 0.049\nS 0.808 0.804 0.549\nS 0.308 0.696 0.451\nS 0.808 0.804 0.951\nS 0.308 0.696 0.049\nS 0.192 0.196 0.451\nS 0.692 0.304 0.549\nS 0.403 0.983 0.750\nS 0.692 0.304 0.951"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSn2O4.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.39), 18.4\u00b0(0.37), 29.4\u00b0(0.39), 29.9\u00b0(1.0), 30.6\u00b0(0.2), 33.2\u00b0(0.26), 33.9\u00b0(0.14), 37.3\u00b0(0.13), 37.9\u00b0(0.3), 38.8\u00b0(0.46), 41.5\u00b0(0.27), 45.4\u00b0(0.09), 45.8\u00b0(0.22), 52.1\u00b0(0.18), 54.2\u00b0(0.09), 57.3\u00b0(0.22), 57.8\u00b0(0.25), 58.3\u00b0(0.13), 66.9\u00b0(0.22), 86.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9914", "output": "3.17 5.63 10.75\n90 90 106\nMg 0.388 0.776 0.750\nMg 0.612 0.224 0.250\nSn 0.869 0.738 0.079\nSn 0.131 0.262 0.921\nSn 0.869 0.738 0.421\nSn 0.131 0.262 0.579\nO 0.222 0.444 0.381\nO 0.778 0.556 0.619\nO 0.778 0.556 0.881\nO 0.222 0.444 0.119\nO 0.986 0.971 0.250\nO 0.014 0.029 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBe2Pt.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.21), 24.5\u00b0(1.0), 31.2\u00b0(0.17), 38.3\u00b0(0.53), 39.7\u00b0(0.29), 44.0\u00b0(0.09), 44.7\u00b0(0.15), 50.2\u00b0(0.1), 51.7\u00b0(0.26), 55.0\u00b0(0.07), 60.7\u00b0(0.08), 61.3\u00b0(0.16), 64.6\u00b0(0.11), 70.7\u00b0(0.05), 77.1\u00b0(0.07), 78.1\u00b0(0.12), 82.0\u00b0(0.06), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75003", "output": "5.01 5.01 5.01\n132 132 69\nK 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nPt 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Xe.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.43), 24.2\u00b0(1.0), 29.2\u00b0(0.6), 33.4\u00b0(0.3), 37.2\u00b0(0.13), 41.1\u00b0(0.09), 42.6\u00b0(0.15), 45.8\u00b0(0.17), 47.1\u00b0(0.21), 48.2\u00b0(0.11), 49.5\u00b0(0.05), 52.8\u00b0(0.08), 53.9\u00b0(0.16), 55.1\u00b0(0.08), 59.7\u00b0(0.09), 67.6\u00b0(0.06), 69.0\u00b0(0.07), 69.7\u00b0(0.05), 71.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107234", "output": "8.68 8.68 4.40\n90 90 129\nXe 0.367 0.633 0.500\nXe 0.867 0.133 -0.000\nXe 0.133 0.867 0.000\nXe 0.633 0.367 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2SeO2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.07), 24.5\u00b0(0.13), 32.3\u00b0(1.0), 33.2\u00b0(0.44), 45.1\u00b0(0.17), 47.6\u00b0(0.21), 57.1\u00b0(0.22), 58.8\u00b0(0.4), 67.7\u00b0(0.1), 69.6\u00b0(0.06), 75.2\u00b0(0.07), 78.9\u00b0(0.12), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46084", "output": "6.61 6.61 6.61\n146 146 48\nDy 0.345 0.345 -0.000\nDy 0.655 0.655 0.000\nSe 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaSiO4.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.1), 23.2\u00b0(0.17), 31.2\u00b0(1.0), 31.5\u00b0(0.44), 33.5\u00b0(0.7), 37.3\u00b0(0.1), 39.6\u00b0(0.11), 40.6\u00b0(0.09), 42.3\u00b0(0.07), 45.4\u00b0(0.32), 47.4\u00b0(0.15), 51.1\u00b0(0.19), 55.9\u00b0(0.13), 57.4\u00b0(0.15), 58.0\u00b0(0.34), 59.2\u00b0(0.08), 62.5\u00b0(0.19), 65.8\u00b0(0.1), 71.8\u00b0(0.06), 80.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112882", "output": "5.36 5.36 7.15\n90 90 116\nNa 0.685 0.315 0.750\nNa 0.315 0.685 0.250\nCa -0.000 -0.000 0.000\nCa 0.000 0.000 0.500\nSi 0.358 0.642 0.750\nSi 0.642 0.358 0.250\nO 0.697 0.777 0.750\nO 0.777 0.697 0.250\nO 0.303 0.223 0.250\nO 0.223 0.303 0.750\nO 0.254 0.746 0.939\nO 0.746 0.254 0.061\nO 0.746 0.254 0.439\nO 0.254 0.746 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuNiO4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 38.3\u00b0(0.25), 39.5\u00b0(0.17), 43.6\u00b0(0.25), 45.0\u00b0(0.44), 51.9\u00b0(0.25), 60.3\u00b0(0.1), 64.4\u00b0(0.27), 65.5\u00b0(0.12), 82.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42568", "output": "5.04 5.04 5.04\n132 132 68\nLi 0.250 0.750 0.500\nLi 0.500 0.500 0.000\nCu 0.750 0.250 0.500\nNi 0.000 0.000 0.000\nO 0.517 0.017 0.500\nO 0.227 0.227 0.000\nO 0.983 0.483 0.500\nO 0.773 0.773 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoC4O4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.6), 22.7\u00b0(1.0), 27.8\u00b0(0.81), 36.2\u00b0(0.48), 39.8\u00b0(0.22), 46.3\u00b0(0.31), 49.3\u00b0(0.24), 54.9\u00b0(0.14), 62.6\u00b0(0.25), 69.9\u00b0(0.12), 72.2\u00b0(0.15), 79.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31839", "output": "5.55 5.55 5.55\n90 90 90\nCo 0.500 0.500 0.500\nC 0.311 0.689 0.689\nC 0.311 0.311 0.311\nC 0.689 0.311 0.689\nC 0.689 0.689 0.311\nO 0.191 0.191 0.191\nO 0.191 0.809 0.809\nO 0.809 0.191 0.809\nO 0.809 0.809 0.191"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmThZn2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.25), 34.8\u00b0(1.0), 42.9\u00b0(0.08), 50.0\u00b0(0.19), 56.4\u00b0(0.11), 62.3\u00b0(0.38), 73.4\u00b0(0.12), 78.7\u00b0(0.05), 83.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156925", "output": "5.16 5.16 5.16\n60 60 60\nSm 0.250 0.250 0.250\nTh 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaBe2Pd.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.54), 25.8\u00b0(0.17), 31.9\u00b0(1.0), 39.2\u00b0(0.54), 41.6\u00b0(0.32), 43.7\u00b0(0.1), 49.6\u00b0(0.12), 58.4\u00b0(0.23), 60.4\u00b0(0.11), 61.6\u00b0(0.17), 69.9\u00b0(0.2), 74.4\u00b0(0.22), 75.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69768", "output": "3.07 3.07 6.92\n90 90 90\nLa 0.000 0.000 0.494\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.166\nPd 0.500 0.500 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrP2Pd2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.18), 34.8\u00b0(1.0), 36.6\u00b0(0.13), 42.2\u00b0(0.39), 47.6\u00b0(0.13), 57.0\u00b0(0.15), 61.2\u00b0(0.12), 64.7\u00b0(0.13), 72.3\u00b0(0.22), 73.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15194", "output": "4.29 4.29 5.77\n111 111 90\nSr 0.000 0.000 0.000\nP 0.615 0.615 0.229\nP 0.385 0.385 0.771\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAg3.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.19), 30.1\u00b0(0.16), 37.0\u00b0(1.0), 43.0\u00b0(0.5), 48.4\u00b0(0.09), 53.4\u00b0(0.06), 62.5\u00b0(0.32), 74.9\u00b0(0.36), 78.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106266", "output": "4.20 4.20 4.20\n90 90 90\nNa 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3Br.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.14), 19.3\u00b0(0.41), 20.9\u00b0(0.38), 25.1\u00b0(0.25), 27.4\u00b0(0.14), 28.2\u00b0(1.0), 28.6\u00b0(0.73), 29.9\u00b0(0.43), 33.1\u00b0(0.57), 34.2\u00b0(0.2), 34.9\u00b0(0.34), 37.0\u00b0(0.22), 37.7\u00b0(0.16), 38.7\u00b0(0.24), 39.2\u00b0(0.27), 46.0\u00b0(0.23), 49.3\u00b0(0.26), 49.7\u00b0(0.19), 52.4\u00b0(0.19), 62.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117848", "output": "5.73 6.06 5.07\n78 112 143\nP 0.049 -0.046 0.011\nP 0.254 0.328 0.686\nP 0.309 0.089 0.498\nBr 0.279 0.756 0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbMoSe4.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.66), 27.7\u00b0(0.07), 31.0\u00b0(0.73), 33.3\u00b0(0.69), 36.9\u00b0(0.58), 41.4\u00b0(1.0), 46.8\u00b0(0.15), 53.6\u00b0(0.49), 55.7\u00b0(0.1), 63.3\u00b0(0.09), 64.6\u00b0(0.09), 66.9\u00b0(0.1), 70.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106768", "output": "3.42 3.42 12.88\n90 90 120\nNb 0.667 0.333 0.000\nMo 0.667 0.333 0.500\nSe 0.333 0.667 0.628\nSe 0.000 0.000 0.867\nSe 0.000 0.000 0.133\nSe 0.333 0.667 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSnRu2.\nThe XRD pattern shows main peaks at: 39.2\u00b0(1.0), 41.9\u00b0(0.42), 52.2\u00b0(0.11), 60.7\u00b0(0.15), 69.1\u00b0(0.21), 74.6\u00b0(0.33), 84.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40461", "output": "4.65 4.32 4.65\n62 55 62\nTa 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nRu -0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCd2As2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.34), 27.8\u00b0(0.08), 28.6\u00b0(0.48), 31.0\u00b0(1.0), 39.4\u00b0(0.69), 40.3\u00b0(0.21), 41.9\u00b0(0.09), 48.9\u00b0(0.08), 49.4\u00b0(0.2), 51.2\u00b0(0.21), 56.9\u00b0(0.2), 57.6\u00b0(0.22), 66.2\u00b0(0.23), 71.5\u00b0(0.16), 72.0\u00b0(0.21), 78.6\u00b0(0.05), 80.1\u00b0(0.12), 84.7\u00b0(0.07), 85.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139663", "output": "7.18 7.18 7.18\n142 142 53\nRb 0.000 0.000 0.000\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nAs 0.378 0.378 0.000\nAs 0.622 0.622 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMgAg.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.08), 20.8\u00b0(0.11), 22.9\u00b0(0.33), 26.5\u00b0(0.22), 31.1\u00b0(0.78), 33.9\u00b0(1.0), 35.3\u00b0(0.21), 40.2\u00b0(0.28), 41.3\u00b0(0.25), 42.2\u00b0(0.23), 46.7\u00b0(0.11), 48.7\u00b0(0.18), 53.5\u00b0(0.22), 56.1\u00b0(0.1), 59.7\u00b0(0.17), 64.1\u00b0(0.23), 64.8\u00b0(0.06), 66.4\u00b0(0.14), 71.9\u00b0(0.1), 73.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100534", "output": "7.78 7.78 4.28\n90 90 120\nNd 0.585 0.000 0.000\nNd 0.000 0.585 0.000\nNd 0.415 0.415 0.000\nMg 0.241 0.000 0.500\nMg 0.000 0.241 0.500\nMg 0.759 0.759 0.500\nAg 0.333 0.667 0.500\nAg 0.667 0.333 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMnSb2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.11), 26.4\u00b0(0.08), 28.9\u00b0(0.07), 30.1\u00b0(0.49), 34.0\u00b0(1.0), 35.4\u00b0(0.1), 41.3\u00b0(0.47), 45.2\u00b0(0.2), 51.9\u00b0(0.21), 55.5\u00b0(0.11), 59.8\u00b0(0.15), 70.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94800", "output": "4.37 4.37 10.61\n101 101 89\nYb 0.879 0.879 0.758\nYb 0.121 0.121 0.242\nMn 0.750 0.250 0.500\nMn 0.250 0.750 0.500\nSb 0.674 0.674 0.348\nSb 0.326 0.326 0.652\nSb 0.500 0.000 -0.000\nSb 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPd3.\nThe XRD pattern shows main peaks at: 39.3\u00b0(1.0), 44.9\u00b0(0.17), 46.1\u00b0(0.29), 66.3\u00b0(0.2), 67.3\u00b0(0.1), 79.0\u00b0(0.13), 80.8\u00b0(0.22), 84.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192554", "output": "3.93 3.93 4.90\n113 113 90\nNb 0.000 0.917 0.000\nPd 0.250 0.667 0.500\nPd 0.500 0.417 0.000\nPd 0.750 0.167 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPI.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.48), 21.4\u00b0(0.18), 23.9\u00b0(1.0), 26.3\u00b0(0.26), 32.3\u00b0(0.45), 34.1\u00b0(0.4), 35.8\u00b0(0.13), 40.6\u00b0(0.55), 47.7\u00b0(0.26), 49.0\u00b0(0.14), 50.3\u00b0(0.11), 54.0\u00b0(0.06), 55.2\u00b0(0.18), 56.4\u00b0(0.11), 59.9\u00b0(0.21), 61.1\u00b0(0.06), 65.5\u00b0(0.18), 76.9\u00b0(0.06), 81.9\u00b0(0.1), 85.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136245", "output": "3.72 3.72 8.31\n90 90 90\nCa 0.000 0.000 0.316\nP 0.000 0.000 -0.006\nI 0.000 0.000 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNO.\nThe XRD pattern shows main peaks at: 24.0\u00b0(1.0), 34.4\u00b0(0.33), 36.3\u00b0(0.34), 45.6\u00b0(0.27), 49.5\u00b0(0.17), 52.2\u00b0(0.23), 58.4\u00b0(0.19), 63.0\u00b0(0.11), 66.5\u00b0(0.08), 77.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52492", "output": "3.98 5.91 3.98\n70 90 109\nNb 0.016 0.033 0.984\nNb 0.766 0.533 0.734\nN 0.953 0.906 0.547\nN 0.203 0.406 0.797\nO 0.780 0.561 0.220\nO 0.530 0.061 0.970"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2MgRu.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.08), 24.6\u00b0(0.19), 35.0\u00b0(1.0), 43.3\u00b0(0.06), 50.4\u00b0(0.19), 62.8\u00b0(0.35), 74.0\u00b0(0.11), 84.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107686", "output": "5.12 5.12 5.12\n60 60 60\nPm 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Te.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.0\u00b0(0.52), 54.9\u00b0(0.33), 65.4\u00b0(0.42), 68.7\u00b0(0.12), 81.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129123", "output": "4.73 4.73 4.73\n90 90 90\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2Sn5Rh3.\nThe XRD pattern shows main peaks at: 32.1\u00b0(0.08), 33.6\u00b0(1.0), 36.0\u00b0(0.17), 36.6\u00b0(0.15), 39.7\u00b0(0.11), 40.9\u00b0(0.3), 44.0\u00b0(0.08), 44.6\u00b0(0.1), 58.3\u00b0(0.07), 69.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169807", "output": "4.41 7.24 13.46\n90 99 90\nHo 0.171 0.738 0.342\nHo 0.829 0.238 0.658\nHo 0.475 0.766 0.951\nHo 0.525 0.266 0.049\nSn 0.880 0.768 0.760\nSn 0.120 0.268 0.240\nSn 0.705 0.450 0.410\nSn 0.295 0.950 0.590\nSn 0.596 0.890 0.193\nSn 0.404 0.390 0.807\nSn 0.953 0.103 0.906\nSn 0.047 0.603 0.094\nSn 0.291 0.518 0.582\nSn 0.709 0.018 0.418\nRh 0.049 0.988 0.099\nRh 0.951 0.488 0.901\nRh 0.777 0.733 0.555\nRh 0.223 0.233 0.445\nRh 0.394 0.018 0.788\nRh 0.606 0.518 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBi5S8.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.07), 18.8\u00b0(0.2), 24.2\u00b0(0.29), 25.2\u00b0(1.0), 27.0\u00b0(0.21), 27.5\u00b0(0.07), 28.5\u00b0(0.08), 30.0\u00b0(0.3), 31.4\u00b0(0.58), 35.1\u00b0(0.07), 38.7\u00b0(0.28), 42.5\u00b0(0.18), 43.5\u00b0(0.06), 44.6\u00b0(0.15), 45.1\u00b0(0.11), 47.1\u00b0(0.17), 51.3\u00b0(0.07), 51.8\u00b0(0.11), 54.6\u00b0(0.07), 63.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144678", "output": "6.91 6.91 14.29\n66 66 34\nCu 0.695 0.305 0.500\nBi 0.342 0.348 0.846\nBi 0.652 0.658 0.154\nBi 0.730 0.692 0.638\nBi 0.308 0.270 0.362\nBi -0.004 0.004 0.000\nS 0.660 0.670 0.930\nS 0.330 0.340 0.070\nS 0.994 0.003 0.803\nS -0.003 0.006 0.197\nS 0.357 0.354 0.654\nS 0.646 0.643 0.346\nS 0.112 0.138 0.548\nS 0.862 0.888 0.452"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Pr.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.23), 28.1\u00b0(0.27), 29.8\u00b0(1.0), 38.8\u00b0(0.16), 46.2\u00b0(0.21), 50.8\u00b0(0.22), 54.9\u00b0(0.26), 55.9\u00b0(0.18), 71.0\u00b0(0.09), 77.2\u00b0(0.1), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37966", "output": "7.86 7.86 6.36\n90 90 119\nAc 0.169 0.337 0.250\nAc 0.663 0.831 0.250\nAc 0.169 0.831 0.250\nAc 0.831 0.663 0.750\nAc 0.337 0.169 0.750\nAc 0.831 0.169 0.750\nPr 0.333 0.667 0.750\nPr 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2FeCuSO3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.09), 23.6\u00b0(0.09), 28.3\u00b0(0.1), 32.4\u00b0(1.0), 33.1\u00b0(0.23), 34.6\u00b0(0.11), 36.9\u00b0(0.22), 40.0\u00b0(0.3), 46.8\u00b0(0.5), 55.6\u00b0(0.06), 58.0\u00b0(0.38), 68.3\u00b0(0.15), 77.7\u00b0(0.1), 82.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9491", "output": "3.88 3.88 15.77\n90 90 90\nSr 0.500 0.000 0.185\nSr 0.000 0.500 0.815\nSr 0.500 0.000 0.412\nSr 0.000 0.500 0.588\nFe 0.000 0.500 0.308\nFe 0.500 0.000 0.692\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nS 0.000 0.500 0.092\nS 0.500 0.000 0.908\nO 0.500 0.500 0.289\nO 0.000 0.000 0.289\nO 0.000 0.000 0.711\nO 0.500 0.500 0.711\nO 0.000 0.500 0.431\nO 0.500 0.000 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaB11.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.5), 21.1\u00b0(0.42), 23.0\u00b0(1.0), 23.5\u00b0(0.75), 28.1\u00b0(0.25), 29.6\u00b0(0.26), 36.0\u00b0(0.35), 36.9\u00b0(0.38), 37.9\u00b0(0.3), 38.8\u00b0(0.23), 39.5\u00b0(0.12), 42.1\u00b0(0.19), 42.9\u00b0(0.32), 46.8\u00b0(0.19), 48.0\u00b0(0.14), 49.0\u00b0(0.13), 54.2\u00b0(0.11), 55.2\u00b0(0.15), 58.7\u00b0(0.09), 60.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131496", "output": "5.18 6.06 5.18\n50 56 50\nTa 0.025 0.595 0.025\nB -0.008 0.080 0.621\nB 0.621 0.080 -0.008\nB 0.376 0.947 0.014\nB 0.977 0.283 0.977\nB 0.014 0.947 0.376\nB 0.262 0.621 0.262\nB 0.228 0.210 0.612\nB 0.612 0.210 0.228\nB 0.392 0.802 0.778\nB 0.724 0.422 0.724\nB 0.778 0.802 0.392"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZnNi2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.18), 29.5\u00b0(0.12), 42.2\u00b0(1.0), 49.9\u00b0(0.09), 61.2\u00b0(0.16), 77.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41125", "output": "4.28 4.28 4.28\n60 60 60\nHf 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnInAu.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.66), 39.9\u00b0(1.0), 47.2\u00b0(0.37), 57.8\u00b0(0.16), 63.5\u00b0(0.15), 72.5\u00b0(0.35), 77.7\u00b0(0.12), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160944", "output": "4.51 4.51 4.51\n60 60 60\nZn 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeHg2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.07), 25.8\u00b0(0.48), 36.8\u00b0(1.0), 45.5\u00b0(0.14), 53.1\u00b0(0.19), 59.9\u00b0(0.19), 66.4\u00b0(0.36), 78.4\u00b0(0.12), 84.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74287", "output": "4.88 4.88 4.88\n120 120 89\nY 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIn2P2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.23), 20.3\u00b0(0.18), 25.3\u00b0(0.27), 25.8\u00b0(1.0), 27.3\u00b0(0.38), 29.6\u00b0(0.14), 32.6\u00b0(0.36), 36.2\u00b0(0.49), 44.5\u00b0(0.57), 49.4\u00b0(0.09), 52.2\u00b0(0.14), 58.7\u00b0(0.11), 71.0\u00b0(0.11), 76.5\u00b0(0.11), 82.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150866", "output": "4.07 4.07 17.51\n90 90 120\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nIn 0.667 0.333 0.330\nIn 0.333 0.667 0.830\nIn 0.333 0.667 0.670\nIn 0.667 0.333 0.170\nP 0.333 0.667 0.399\nP 0.667 0.333 0.899\nP 0.667 0.333 0.601\nP 0.333 0.667 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: O.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.77), 33.8\u00b0(1.0), 45.2\u00b0(0.12), 57.4\u00b0(0.08), 60.7\u00b0(0.1), 71.0\u00b0(0.05), 77.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90736", "output": "4.16 6.26 6.26\n114 102 102\nO 0.396 0.699 -0.051\nO 0.104 0.051 0.301\nO 0.604 0.301 0.051\nO 0.896 -0.051 0.699\nO 0.103 0.551 0.801\nO 0.397 0.199 0.449\nO 0.897 0.449 0.199\nO 0.603 0.801 0.551"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSO4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.25), 22.1\u00b0(0.22), 24.0\u00b0(0.69), 25.8\u00b0(0.37), 33.3\u00b0(1.0), 33.7\u00b0(0.31), 37.6\u00b0(0.39), 43.3\u00b0(0.18), 45.1\u00b0(0.1), 46.1\u00b0(0.05), 49.1\u00b0(0.25), 53.0\u00b0(0.13), 54.2\u00b0(0.11), 59.2\u00b0(0.07), 60.0\u00b0(0.11), 62.8\u00b0(0.1), 64.3\u00b0(0.26), 67.8\u00b0(0.11), 70.8\u00b0(0.07), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12646", "output": "4.82 4.82 6.77\n90 90 113\nMn 0.000 0.000 0.500\nMn 0.000 0.000 0.000\nS 0.646 0.354 0.250\nS 0.354 0.646 0.750\nO 0.234 0.306 0.750\nO 0.766 0.694 0.250\nO 0.306 0.234 0.250\nO 0.694 0.766 0.750\nO 0.254 0.746 0.931\nO 0.746 0.254 0.431\nO 0.746 0.254 0.069\nO 0.254 0.746 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBeBr.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.83), 24.6\u00b0(0.3), 25.5\u00b0(1.0), 28.4\u00b0(0.49), 35.7\u00b0(0.4), 36.4\u00b0(0.39), 37.3\u00b0(0.15), 38.6\u00b0(0.2), 44.5\u00b0(0.21), 45.7\u00b0(0.35), 52.5\u00b0(0.13), 53.1\u00b0(0.23), 54.1\u00b0(0.08), 58.8\u00b0(0.1), 59.2\u00b0(0.17), 60.7\u00b0(0.1), 65.1\u00b0(0.15), 66.1\u00b0(0.12), 70.4\u00b0(0.09), 72.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138089", "output": "3.49 3.49 7.24\n90 90 90\nMg 0.000 0.000 0.026\nBe 0.000 0.000 0.361\nBr 0.000 0.000 0.644"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Au.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.33), 33.5\u00b0(0.28), 41.3\u00b0(1.0), 48.1\u00b0(0.49), 54.2\u00b0(0.15), 59.9\u00b0(0.11), 70.4\u00b0(0.29), 75.4\u00b0(0.07), 80.2\u00b0(0.05), 85.0\u00b0(0.36), 89.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20639", "output": "3.78 3.78 3.78\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.500 0.000\nCu 0.500 0.000 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TaCd.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.28), 29.9\u00b0(1.0), 31.3\u00b0(0.41), 44.9\u00b0(0.13), 47.7\u00b0(0.35), 52.3\u00b0(0.33), 59.0\u00b0(0.06), 61.4\u00b0(0.13), 62.2\u00b0(0.17), 71.3\u00b0(0.07), 73.5\u00b0(0.25), 77.1\u00b0(0.05), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64102", "output": "7.00 7.00 7.00\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nTa 0.000 0.000 0.000\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Ag2.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.36), 30.7\u00b0(1.0), 31.5\u00b0(0.78), 38.7\u00b0(0.77), 42.3\u00b0(0.27), 44.8\u00b0(0.31), 50.2\u00b0(0.52), 55.9\u00b0(0.26), 56.6\u00b0(0.19), 60.7\u00b0(0.25), 65.1\u00b0(0.11), 65.6\u00b0(0.18), 66.6\u00b0(0.08), 72.6\u00b0(0.1), 74.4\u00b0(0.06), 78.4\u00b0(0.13), 79.8\u00b0(0.18), 83.1\u00b0(0.08), 83.6\u00b0(0.12), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162978", "output": "6.51 6.51 6.51\n138 138 60\nAg 0.372 0.372 0.000\nAg 0.628 0.628 0.000\nBa -0.000 -0.000 -0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaO.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 32.7\u00b0(0.26), 40.6\u00b0(0.47), 40.9\u00b0(0.45), 47.6\u00b0(0.15), 53.4\u00b0(0.4), 59.0\u00b0(0.17), 64.6\u00b0(0.12), 73.6\u00b0(0.08), 74.3\u00b0(0.18), 83.1\u00b0(0.11), 83.8\u00b0(0.11), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118721", "output": "4.41 4.41 2.74\n90 90 120\nMg 0.000 0.000 0.000\nTa 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg6Nb.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.35), 19.6\u00b0(0.15), 27.6\u00b0(0.26), 33.8\u00b0(1.0), 38.9\u00b0(0.3), 39.9\u00b0(0.16), 44.0\u00b0(0.09), 44.6\u00b0(0.08), 48.4\u00b0(0.13), 49.0\u00b0(0.06), 56.3\u00b0(0.09), 57.0\u00b0(0.19), 67.3\u00b0(0.11), 68.5\u00b0(0.12), 71.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91897", "output": "6.54 9.25 4.52\n90 90 135\nSr 0.250 0.375 0.250\nMg 0.750 0.375 0.250\nMg 0.750 0.875 0.250\nMg 0.250 0.098 0.750\nMg 0.250 0.652 0.750\nMg 0.695 0.098 0.750\nMg 0.805 0.652 0.750\nNb 0.250 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAs.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 43.5\u00b0(0.88), 49.9\u00b0(0.57), 58.0\u00b0(0.17), 60.9\u00b0(0.16), 68.3\u00b0(0.21), 79.9\u00b0(0.07), 82.5\u00b0(0.14), 88.8\u00b0(0.21), 89.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18910", "output": "3.65 3.65 5.52\n90 90 119\nMn 0.000 0.000 0.500\nMn 0.000 0.000 0.000\nAs 0.333 0.667 0.250\nAs 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnAs2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 41.2\u00b0(0.27), 41.6\u00b0(0.54), 48.8\u00b0(0.33), 49.5\u00b0(0.17), 59.7\u00b0(0.09), 65.8\u00b0(0.07), 66.3\u00b0(0.14), 75.4\u00b0(0.18), 76.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8049", "output": "6.19 6.19 7.50\n114 114 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSn 0.500 0.500 -0.000\nSn 0.750 0.250 0.500\nAs 0.873 0.875 0.250\nAs 0.625 0.127 0.750\nAs 0.377 0.375 0.250\nAs 0.125 0.623 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgB2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.54), 34.4\u00b0(0.63), 41.0\u00b0(1.0), 44.1\u00b0(0.14), 57.0\u00b0(0.25), 61.6\u00b0(0.16), 66.1\u00b0(0.15), 72.5\u00b0(0.07), 76.7\u00b0(0.13), 78.8\u00b0(0.22), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78480", "output": "3.01 3.01 4.11\n90 90 119\nAg 0.000 -0.000 0.000\nB 0.333 0.667 0.500\nB 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMn2O4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 32.5\u00b0(0.1), 36.6\u00b0(0.1), 37.8\u00b0(0.09), 42.6\u00b0(0.45), 53.7\u00b0(0.14), 58.0\u00b0(0.11), 58.8\u00b0(0.05), 65.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173399", "output": "2.88 4.89 5.76\n106 89 89\nNa 0.500 0.000 0.500\nMn 0.000 -0.000 0.000\nMn 0.500 0.500 -0.000\nO 0.500 0.773 0.816\nO 0.000 0.268 0.812\nO -0.000 0.732 0.188\nO 0.500 0.227 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7BiO6.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.31), 19.0\u00b0(1.0), 21.6\u00b0(0.78), 29.7\u00b0(0.33), 31.7\u00b0(0.14), 34.6\u00b0(0.21), 36.4\u00b0(0.49), 37.2\u00b0(0.18), 38.6\u00b0(0.15), 44.0\u00b0(0.12), 47.6\u00b0(0.1), 48.1\u00b0(0.28), 49.6\u00b0(0.11), 50.8\u00b0(0.1), 56.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164717", "output": "5.65 5.65 6.04\n62 117 120\nLi 0.876 0.731 0.649\nLi 0.509 0.933 0.349\nLi 0.773 0.491 0.349\nLi 0.349 0.651 0.046\nLi 0.503 0.124 0.649\nLi 0.269 0.497 0.649\nLi 0.067 0.227 0.349\nBi 0.998 0.002 0.994\nO 0.756 0.877 0.250\nO 0.608 0.796 0.735\nO 0.924 0.392 0.735\nO 0.123 0.629 0.250\nO 0.371 0.244 0.250\nO 0.204 0.076 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiRh2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.2), 27.0\u00b0(0.14), 28.0\u00b0(0.11), 31.7\u00b0(0.14), 37.2\u00b0(1.0), 40.7\u00b0(0.41), 42.5\u00b0(0.36), 43.1\u00b0(0.07), 43.8\u00b0(0.35), 46.9\u00b0(0.58), 49.9\u00b0(0.06), 62.5\u00b0(0.11), 64.8\u00b0(0.22), 67.4\u00b0(0.19), 76.1\u00b0(0.12), 77.2\u00b0(0.17), 78.5\u00b0(0.11), 79.4\u00b0(0.12), 80.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79217", "output": "10.23 6.79 6.79\n25 22 22\nHf 0.500 -0.000 0.000\nTi -0.000 1.000 0.000\nRh 0.744 0.007 0.007\nRh 0.256 -0.007 -0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoPW.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.18), 27.1\u00b0(0.45), 30.8\u00b0(0.21), 39.0\u00b0(1.0), 41.0\u00b0(0.11), 41.5\u00b0(0.72), 43.1\u00b0(0.38), 48.3\u00b0(0.3), 49.0\u00b0(0.13), 54.7\u00b0(0.11), 58.4\u00b0(0.07), 62.4\u00b0(0.1), 63.4\u00b0(0.07), 66.7\u00b0(0.21), 71.2\u00b0(0.09), 75.9\u00b0(0.08), 79.5\u00b0(0.11), 82.9\u00b0(0.08), 83.8\u00b0(0.11), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151880", "output": "3.77 5.80 6.75\n90 90 90\nCo 0.250 0.859 0.930\nCo 0.750 0.641 0.430\nCo 0.750 0.141 0.070\nCo 0.250 0.359 0.570\nP 0.250 0.232 0.879\nP 0.750 0.268 0.379\nP 0.750 0.768 0.121\nP 0.250 0.732 0.621\nW 0.250 0.968 0.332\nW 0.750 0.532 0.832\nW 0.750 0.032 0.668\nW 0.250 0.468 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Rh3.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.08), 26.4\u00b0(0.28), 30.1\u00b0(0.67), 37.7\u00b0(0.24), 39.3\u00b0(0.84), 40.4\u00b0(1.0), 43.4\u00b0(0.25), 47.9\u00b0(0.32), 51.5\u00b0(0.37), 54.3\u00b0(0.47), 63.3\u00b0(0.17), 69.0\u00b0(0.33), 71.9\u00b0(0.21), 78.1\u00b0(0.21), 80.4\u00b0(0.15), 82.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18483", "output": "3.38 3.38 6.26\n90 90 90\nP 0.000 0.500 0.255\nP 0.500 0.000 0.745\nRh 0.000 0.000 0.000\nRh 0.000 0.500 0.632\nRh 0.500 0.000 0.368"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLa2S4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.24), 20.5\u00b0(0.16), 25.1\u00b0(0.96), 32.7\u00b0(1.0), 38.8\u00b0(0.62), 46.9\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165142", "output": "7.51 7.51 7.51\n109 109 109\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nLa 0.120 0.750 0.870\nLa 0.250 0.620 0.370\nLa 0.380 0.250 0.630\nLa 0.750 0.880 0.130\nS 0.000 0.857 0.503\nS 0.998 0.354 0.497\nS 0.143 0.146 0.143\nS 0.357 0.500 0.003\nS 0.500 0.002 0.857\nS 0.646 0.643 0.643\nS 0.502 1.000 0.357\nS 0.854 0.498 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnO.\nThe XRD pattern shows main peaks at: 33.4\u00b0(0.58), 48.0\u00b0(1.0), 59.7\u00b0(0.15), 70.2\u00b0(0.14), 80.0\u00b0(0.2), 89.5\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17188", "output": "2.68 2.68 2.68\n90 90 90\nZn 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaI.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.56), 22.0\u00b0(0.86), 27.6\u00b0(1.0), 29.5\u00b0(0.4), 35.5\u00b0(0.92), 39.4\u00b0(0.37), 44.3\u00b0(0.14), 44.8\u00b0(0.13), 45.6\u00b0(0.48), 49.3\u00b0(0.09), 50.0\u00b0(0.19), 53.4\u00b0(0.29), 57.0\u00b0(0.12), 61.2\u00b0(0.19), 61.8\u00b0(0.19), 64.4\u00b0(0.16), 69.0\u00b0(0.26), 75.2\u00b0(0.1), 76.5\u00b0(0.09), 81.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134371", "output": "4.57 4.57 4.05\n90 90 90\nCa 0.000 0.000 0.000\nI 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6IrCl3.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.85), 22.9\u00b0(0.21), 31.5\u00b0(1.0), 37.3\u00b0(0.16), 40.4\u00b0(0.13), 45.1\u00b0(0.36), 50.4\u00b0(0.18), 52.0\u00b0(0.07), 54.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112489", "output": "8.98 8.98 8.98\n107 107 107\nTe 0.918 0.175 0.194\nTe 0.325 0.582 0.306\nTe 0.582 0.306 0.325\nTe 0.825 0.806 0.082\nTe 0.806 0.082 0.825\nTe 0.082 0.825 0.806\nTe 0.306 0.325 0.582\nTe 0.418 0.694 0.675\nTe 0.694 0.675 0.418\nTe 0.175 0.194 0.918\nTe 0.194 0.918 0.175\nTe 0.675 0.418 0.694\nIr 0.250 0.250 0.250\nIr 0.750 0.750 0.750\nCl 0.479 0.750 0.021\nCl 0.979 0.521 0.250\nCl 0.250 0.979 0.521\nCl 0.521 0.250 0.979\nCl 0.750 0.021 0.479\nCl 0.021 0.479 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmGeRh.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.07), 33.8\u00b0(0.49), 34.5\u00b0(1.0), 34.9\u00b0(0.35), 38.2\u00b0(0.12), 40.0\u00b0(0.25), 40.5\u00b0(0.37), 41.5\u00b0(0.49), 53.4\u00b0(0.05), 54.5\u00b0(0.19), 57.3\u00b0(0.08), 58.3\u00b0(0.17), 63.5\u00b0(0.09), 67.2\u00b0(0.25), 69.9\u00b0(0.13), 74.8\u00b0(0.12), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133140", "output": "4.45 7.08 7.49\n90 90 90\nSm 0.250 0.986 0.301\nSm 0.250 0.486 0.199\nSm 0.750 0.014 0.699\nSm 0.750 0.514 0.801\nGe 0.250 0.309 0.589\nGe 0.250 0.809 0.911\nGe 0.750 0.691 0.411\nGe 0.750 0.191 0.089\nRh 0.250 0.690 0.585\nRh 0.250 0.190 0.915\nRh 0.750 0.310 0.415\nRh 0.750 0.810 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.78), 33.1\u00b0(1.0), 38.5\u00b0(0.5), 42.3\u00b0(0.39), 43.2\u00b0(0.4), 53.0\u00b0(0.34), 54.0\u00b0(0.34), 58.6\u00b0(0.32), 59.3\u00b0(0.22), 61.3\u00b0(0.29), 64.7\u00b0(0.09), 71.6\u00b0(0.11), 74.8\u00b0(0.11), 78.0\u00b0(0.07), 78.6\u00b0(0.11), 79.4\u00b0(0.05), 80.5\u00b0(0.09), 82.6\u00b0(0.06), 86.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79353", "output": "3.78 4.27 5.14\n65 90 90\nPu 0.892 0.379 0.241\nPu 0.608 0.879 0.241\nPu 0.392 0.121 0.759\nPu 0.108 0.621 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AgPt.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.09), 26.7\u00b0(0.37), 38.1\u00b0(1.0), 47.1\u00b0(0.12), 54.9\u00b0(0.18), 62.1\u00b0(0.15), 68.8\u00b0(0.35), 81.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106595", "output": "4.73 4.73 4.73\n60 60 60\nSc 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nAg 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USbO5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.12), 22.2\u00b0(0.61), 27.1\u00b0(1.0), 35.3\u00b0(0.62), 37.9\u00b0(0.06), 45.3\u00b0(0.13), 47.9\u00b0(0.25), 53.5\u00b0(0.37), 55.9\u00b0(0.12), 60.9\u00b0(0.12), 68.1\u00b0(0.12), 74.7\u00b0(0.07), 77.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152959", "output": "5.51 5.51 7.59\n69 69 73\nU 0.468 0.532 0.750\nU 0.532 0.468 0.250\nSb -0.000 0.000 0.000\nSb -0.000 0.000 0.500\nO 0.908 0.092 0.250\nO 0.092 0.908 0.750\nO 0.290 0.689 0.467\nO 0.710 0.311 0.533\nO 0.689 0.290 0.968\nO 0.311 0.710 0.032\nO 0.224 0.275 0.871\nO 0.776 0.725 0.129\nO 0.726 0.775 0.629\nO 0.274 0.225 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoRhS.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.22), 39.4\u00b0(1.0), 49.9\u00b0(0.41), 55.5\u00b0(0.11), 65.3\u00b0(0.24), 77.8\u00b0(0.23), 86.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181403", "output": "3.66 3.66 3.31\n90 90 119\nCo 0.333 0.667 0.500\nRh -0.000 0.000 -0.000\nS 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3ZnHg4.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.27), 29.2\u00b0(0.28), 37.0\u00b0(1.0), 41.7\u00b0(0.37), 47.8\u00b0(0.16), 60.4\u00b0(0.11), 65.2\u00b0(0.07), 68.5\u00b0(0.06), 73.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101100", "output": "3.06 3.06 15.98\n90 90 90\nTi 0.500 0.500 0.249\nTi 0.500 0.500 0.500\nTi 0.500 0.500 0.751\nZn 0.500 0.500 0.000\nHg 0.000 0.000 0.876\nHg 0.000 0.000 0.124\nHg 0.000 0.000 0.374\nHg 0.000 0.000 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4VO3F2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.34), 20.1\u00b0(0.45), 20.8\u00b0(0.8), 22.6\u00b0(1.0), 27.8\u00b0(0.21), 30.7\u00b0(0.93), 31.2\u00b0(0.53), 32.9\u00b0(0.14), 33.3\u00b0(0.17), 34.4\u00b0(0.15), 40.8\u00b0(0.07), 43.5\u00b0(0.65), 45.3\u00b0(0.12), 54.2\u00b0(0.59), 55.2\u00b0(0.54), 72.0\u00b0(0.1), 72.8\u00b0(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144051", "output": "5.32 5.32 7.95\n82 82 65\nLi 0.634 0.979 0.639\nLi 0.979 0.634 0.139\nLi 0.755 0.428 0.561\nLi 0.428 0.755 0.061\nLi 0.572 0.245 0.939\nLi 0.245 0.572 0.439\nLi 0.021 0.366 0.861\nLi 0.366 0.021 0.361\nV 0.828 0.172 0.250\nV 0.172 0.828 0.750\nO 0.418 0.771 0.569\nO 0.771 0.418 0.069\nO 0.858 0.142 0.750\nO 0.142 0.858 0.250\nO 0.229 0.582 0.931\nO 0.582 0.229 0.431\nF 0.369 0.022 0.852\nF 0.978 0.631 0.648\nF 0.631 0.978 0.148\nF 0.022 0.369 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2SbTe3.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.32), 28.9\u00b0(0.34), 32.2\u00b0(1.0), 33.1\u00b0(0.76), 43.5\u00b0(0.36), 43.9\u00b0(0.47), 48.4\u00b0(0.36), 49.6\u00b0(0.56), 52.8\u00b0(0.1), 58.6\u00b0(0.17), 59.6\u00b0(0.29), 59.9\u00b0(0.31), 60.6\u00b0(0.09), 68.4\u00b0(0.09), 69.4\u00b0(0.09), 80.1\u00b0(0.15), 82.2\u00b0(0.09), 82.8\u00b0(0.08), 88.1\u00b0(0.08), 89.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101193", "output": "3.76 5.40 6.32\n89 90 90\nFe 0.500 0.504 0.500\nFe 0.000 0.999 0.997\nSb 0.500 0.281 0.146\nTe 0.500 0.714 0.861\nTe 0.000 0.779 0.355\nTe 0.000 0.224 0.642"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrPbAu.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.2), 31.3\u00b0(1.0), 36.7\u00b0(0.87), 43.8\u00b0(0.25), 47.1\u00b0(0.14), 49.0\u00b0(0.31), 61.1\u00b0(0.38), 62.8\u00b0(0.28), 66.1\u00b0(0.16), 78.1\u00b0(0.09), 85.1\u00b0(0.15), 86.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35032", "output": "4.90 4.90 7.72\n90 90 120\nPr 0.000 0.000 0.500\nPr 0.000 0.000 0.000\nPb 0.333 0.667 0.250\nPb 0.667 0.333 0.750\nAu 0.333 0.667 0.750\nAu 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnO7.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.62), 23.6\u00b0(0.44), 25.4\u00b0(0.16), 26.1\u00b0(0.36), 29.7\u00b0(0.08), 34.1\u00b0(0.29), 36.7\u00b0(0.28), 38.2\u00b0(1.0), 38.8\u00b0(0.19), 39.4\u00b0(0.41), 40.3\u00b0(0.09), 43.7\u00b0(0.21), 46.9\u00b0(0.15), 48.2\u00b0(0.17), 49.0\u00b0(0.11), 50.8\u00b0(0.08), 53.7\u00b0(0.37), 61.6\u00b0(0.14), 67.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132396", "output": "4.16 5.14 5.14\n71 70 70\nMn 0.700 0.313 0.801\nO 0.291 0.194 0.696\nO 0.167 0.715 0.220\nO 0.833 0.780 0.284\nO 0.808 0.221 0.220\nO 0.197 0.778 0.779\nO 0.163 0.152 0.153\nO 0.842 0.847 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbVTc2.\nThe XRD pattern shows main peaks at: 41.0\u00b0(1.0), 59.5\u00b0(0.14), 74.8\u00b0(0.3), 89.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190035", "output": "3.11 3.11 6.23\n90 90 90\nNb 0.500 0.500 0.500\nTc -0.000 0.000 0.763\nTc -0.000 -0.000 0.237\nV 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSm3.\nThe XRD pattern shows main peaks at: 7.3\u00b0(0.97), 14.7\u00b0(0.16), 29.6\u00b0(0.45), 29.9\u00b0(0.96), 32.6\u00b0(1.0), 36.7\u00b0(0.6), 47.8\u00b0(0.19), 51.3\u00b0(0.29), 60.4\u00b0(0.37), 62.1\u00b0(0.14), 64.8\u00b0(0.11), 83.3\u00b0(0.11), 84.7\u00b0(0.13), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122875", "output": "3.56 3.56 12.07\n90 90 120\nNa 0.000 0.000 0.000\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.261\nSm 0.667 0.333 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcIr3.\nThe XRD pattern shows main peaks at: 36.6\u00b0(1.0), 42.5\u00b0(0.48), 61.7\u00b0(0.34), 73.9\u00b0(0.36), 77.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129193", "output": "4.25 4.25 4.25\n90 90 90\nAc 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYF4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 29.5\u00b0(0.71), 30.2\u00b0(0.12), 33.2\u00b0(0.06), 39.8\u00b0(0.36), 41.6\u00b0(0.1), 45.5\u00b0(0.16), 46.6\u00b0(0.17), 48.7\u00b0(0.28), 49.8\u00b0(0.16), 57.0\u00b0(0.13), 58.9\u00b0(0.23), 59.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34591", "output": "5.18 5.18 6.52\n113 113 90\nLi 0.375 0.125 0.750\nLi 0.625 0.875 0.250\nY 0.125 0.375 0.250\nY 0.875 0.625 0.750\nF 0.457 0.764 0.588\nF 0.264 0.631 0.088\nF 0.869 0.676 0.412\nF 0.824 0.957 0.088\nF 0.543 0.236 0.412\nF 0.131 0.324 0.588\nF 0.176 0.043 0.912\nF 0.736 0.369 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNbCr2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.19), 27.8\u00b0(0.07), 37.7\u00b0(0.59), 38.8\u00b0(1.0), 47.5\u00b0(0.08), 54.4\u00b0(0.19), 57.5\u00b0(0.08), 68.8\u00b0(0.35), 70.9\u00b0(0.15), 80.5\u00b0(0.06), 83.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65360", "output": "4.77 4.77 3.20\n90 90 90\nBa 0.500 0.500 0.500\nNb 0.000 0.000 0.500\nCr 0.000 0.500 0.000\nCr 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaY.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.07), 29.3\u00b0(0.67), 30.2\u00b0(0.39), 32.1\u00b0(1.0), 36.4\u00b0(0.39), 48.0\u00b0(0.18), 50.0\u00b0(0.29), 59.0\u00b0(0.1), 59.5\u00b0(0.33), 60.7\u00b0(0.16), 63.4\u00b0(0.07), 82.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106788", "output": "3.65 3.65 11.85\n90 90 119\nLa 0.333 0.667 0.750\nLa 0.667 0.333 0.250\nY 0.000 0.000 0.000\nY 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnMo2O4.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.26), 25.0\u00b0(0.32), 31.5\u00b0(1.0), 34.4\u00b0(0.27), 37.0\u00b0(0.17), 37.6\u00b0(0.35), 38.0\u00b0(0.1), 38.9\u00b0(0.11), 42.7\u00b0(0.64), 43.6\u00b0(0.27), 46.2\u00b0(0.4), 47.1\u00b0(0.14), 48.4\u00b0(0.08), 55.4\u00b0(0.45), 58.0\u00b0(0.19), 59.8\u00b0(0.2), 62.2\u00b0(0.08), 64.1\u00b0(0.34), 66.8\u00b0(0.14), 75.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9955", "output": "2.80 5.05 10.52\n90 90 106\nZn 0.420 0.841 0.750\nZn 0.580 0.159 0.250\nMo 0.843 0.685 0.061\nMo 0.157 0.315 0.939\nMo 0.843 0.685 0.439\nMo 0.157 0.315 0.561\nO 0.199 0.398 0.370\nO 0.801 0.602 0.630\nO 0.801 0.602 0.870\nO 0.199 0.398 0.130\nO 0.929 0.858 0.250\nO 0.071 0.142 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlZn2.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.54), 40.9\u00b0(1.0), 50.7\u00b0(0.15), 59.3\u00b0(0.16), 67.1\u00b0(0.17), 74.5\u00b0(0.29), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106548", "output": "4.41 4.41 4.41\n60 60 60\nLi 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nZn 0.250 0.250 0.250\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2NCl.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.41), 28.1\u00b0(0.52), 29.0\u00b0(0.49), 29.8\u00b0(0.33), 31.4\u00b0(0.36), 31.9\u00b0(0.35), 32.7\u00b0(0.18), 35.4\u00b0(1.0), 38.6\u00b0(0.3), 39.3\u00b0(0.6), 41.4\u00b0(0.23), 42.2\u00b0(0.17), 43.9\u00b0(0.34), 45.8\u00b0(0.17), 47.1\u00b0(0.13), 49.0\u00b0(0.16), 50.8\u00b0(0.24), 60.0\u00b0(0.14), 60.6\u00b0(0.16), 71.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154090", "output": "5.99 6.16 7.41\n90 90 90\nZn 0.144 0.886 0.830\nZn 0.644 0.114 0.170\nZn 0.144 0.386 0.670\nZn 0.644 0.614 0.330\nZn 0.308 0.975 0.459\nZn 0.808 0.025 0.541\nZn 0.308 0.475 0.041\nZn 0.808 0.525 0.959\nN 0.098 0.080 0.628\nN 0.598 0.920 0.372\nN 0.098 0.580 0.872\nN 0.598 0.420 0.128\nCl 0.594 0.916 0.880\nCl 0.094 0.084 0.120\nCl 0.594 0.416 0.620\nCl 0.094 0.584 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuAl3C3.\nThe XRD pattern shows main peaks at: 10.3\u00b0(1.0), 20.7\u00b0(0.24), 30.4\u00b0(0.16), 32.1\u00b0(0.8), 37.0\u00b0(0.55), 53.9\u00b0(0.21), 55.1\u00b0(0.1), 58.4\u00b0(0.09), 64.2\u00b0(0.12), 67.2\u00b0(0.1), 88.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39280", "output": "3.40 3.40 17.16\n90 90 119\nLu 0.000 0.000 0.000\nLu 0.000 0.000 0.500\nAl 0.333 0.667 0.132\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.368\nAl 0.667 0.333 0.632\nAl 0.333 0.667 0.750\nAl 0.667 0.333 0.868\nC 0.667 0.333 0.090\nC 0.333 0.667 0.250\nC 0.667 0.333 0.410\nC 0.333 0.667 0.590\nC 0.667 0.333 0.750\nC 0.333 0.667 0.910"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2Tc.\nThe XRD pattern shows main peaks at: 38.7\u00b0(0.54), 45.7\u00b0(1.0), 47.9\u00b0(0.23), 70.0\u00b0(0.16), 75.0\u00b0(0.29), 83.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188613", "output": "4.65 4.65 4.65\n59 60 60\nMn 0.500 -0.000 0.500\nMn 0.500 -0.000 -0.000\nMn 0.000 -0.000 0.500\nMn 0.500 0.500 0.500\nTc 0.875 0.375 0.875\nTc 0.125 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPdPb2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.12), 25.5\u00b0(0.53), 36.4\u00b0(1.0), 44.8\u00b0(0.13), 52.4\u00b0(0.19), 58.9\u00b0(0.07), 65.2\u00b0(0.3), 76.8\u00b0(0.06), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77026", "output": "12.05 8.52 8.52\n33 19 19\nLi 0.000 0.000 0.000\nPd 0.500 -0.000 -0.000\nPb 0.750 0.001 0.001\nPb 0.250 -0.001 -0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBeBi4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(1.0), 31.7\u00b0(0.87), 33.1\u00b0(0.88), 38.4\u00b0(0.39), 42.0\u00b0(0.29), 50.6\u00b0(0.32), 55.5\u00b0(0.35), 58.3\u00b0(0.23), 65.3\u00b0(0.11), 66.2\u00b0(0.36), 69.5\u00b0(0.1), 72.0\u00b0(0.13), 78.4\u00b0(0.21), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65046", "output": "6.62 6.62 6.62\n60 60 60\nK 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nBi 0.122 0.626 0.626\nBi 0.626 0.626 0.626\nBi 0.626 0.122 0.626\nBi 0.626 0.626 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcBi2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.1), 25.3\u00b0(0.24), 26.2\u00b0(0.45), 31.5\u00b0(0.06), 36.7\u00b0(1.0), 37.4\u00b0(0.52), 45.7\u00b0(0.22), 52.0\u00b0(0.11), 53.9\u00b0(0.19), 59.1\u00b0(0.1), 60.4\u00b0(0.09), 60.9\u00b0(0.09), 65.8\u00b0(0.2), 67.0\u00b0(0.4), 78.2\u00b0(0.12), 79.7\u00b0(0.06), 84.1\u00b0(0.08), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75015", "output": "4.81 4.81 3.52\n90 90 90\nBe 0.000 0.000 0.500\nTc 0.500 0.500 0.500\nBi 0.500 0.000 0.000\nBi 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCrO2.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.3), 14.3\u00b0(0.07), 15.0\u00b0(0.11), 20.9\u00b0(0.31), 28.7\u00b0(0.12), 30.3\u00b0(0.24), 32.4\u00b0(0.21), 33.8\u00b0(1.0), 36.4\u00b0(0.19), 37.1\u00b0(0.06), 38.8\u00b0(0.06), 39.5\u00b0(0.21), 46.7\u00b0(0.12), 47.1\u00b0(0.41), 47.9\u00b0(0.33), 48.4\u00b0(0.13), 56.0\u00b0(0.09), 57.3\u00b0(0.14), 60.4\u00b0(0.27), 71.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9850", "output": "3.07 8.65 8.75\n85 79 79\nCa 0.380 0.303 0.937\nCa 0.596 0.725 0.083\nCa 0.792 0.097 0.319\nCa 0.184 0.931 0.701\nCr 0.817 0.603 0.763\nCr 0.568 0.251 0.613\nCr 0.408 0.777 0.407\nCr 0.159 0.425 0.257\nO 0.568 0.558 0.307\nO 0.824 0.787 0.565\nO 0.152 0.242 0.455\nO 0.408 0.470 0.714\nO 0.196 0.729 0.879\nO 0.023 0.185 0.769\nO 0.780 0.299 0.141\nO 0.953 0.843 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrF.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.23), 23.8\u00b0(0.19), 27.9\u00b0(0.87), 31.0\u00b0(1.0), 37.0\u00b0(0.43), 39.8\u00b0(0.5), 41.3\u00b0(0.13), 46.5\u00b0(0.07), 46.9\u00b0(0.13), 51.3\u00b0(0.48), 53.0\u00b0(0.24), 57.6\u00b0(0.16), 58.7\u00b0(0.09), 65.1\u00b0(0.15), 66.8\u00b0(0.1), 68.3\u00b0(0.22), 70.4\u00b0(0.13), 76.3\u00b0(0.06), 80.7\u00b0(0.13), 82.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3618", "output": "4.53 4.53 7.48\n90 90 90\nBa 0.000 0.500 0.806\nBa 0.500 0.000 0.194\nBr 0.500 0.000 0.649\nBr 0.000 0.500 0.351\nF 0.500 0.500 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3P.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 34.7\u00b0(0.07), 42.9\u00b0(1.0), 49.9\u00b0(0.47), 73.3\u00b0(0.28), 88.8\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126999", "output": "3.65 3.65 3.65\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnOF.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 28.8\u00b0(0.78), 35.5\u00b0(0.76), 38.3\u00b0(0.14), 39.1\u00b0(0.15), 40.4\u00b0(0.07), 41.8\u00b0(0.13), 50.9\u00b0(0.82), 55.4\u00b0(0.42), 59.6\u00b0(0.17), 61.7\u00b0(0.15), 65.6\u00b0(0.06), 67.5\u00b0(0.45), 69.5\u00b0(0.1), 83.9\u00b0(0.07), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43324", "output": "4.75 4.75 3.01\n90 90 98\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nO 0.302 0.302 0.000\nO 0.698 0.698 0.000\nF 0.192 0.808 0.500\nF 0.808 0.192 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CCl2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.3), 21.2\u00b0(1.0), 24.3\u00b0(0.94), 25.5\u00b0(0.06), 28.2\u00b0(0.37), 32.5\u00b0(0.57), 35.5\u00b0(0.43), 37.6\u00b0(0.25), 43.1\u00b0(0.09), 43.5\u00b0(0.41), 50.1\u00b0(0.11), 52.3\u00b0(0.15), 54.7\u00b0(0.14), 58.5\u00b0(0.22), 62.7\u00b0(0.15), 64.2\u00b0(0.05), 68.0\u00b0(0.07), 75.1\u00b0(0.09), 79.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117901", "output": "6.32 4.20 3.66\n90 90 90\nC 0.000 0.274 0.000\nCl 0.225 0.039 0.000\nCl 0.775 0.039 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La6ZnCu.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.05), 31.5\u00b0(1.0), 36.5\u00b0(0.48), 52.6\u00b0(0.34), 62.6\u00b0(0.27), 65.8\u00b0(0.11), 86.2\u00b0(0.05), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111040", "output": "4.92 4.92 9.84\n90 90 90\nLa 0.500 0.500 0.000\nLa 0.500 0.500 0.500\nLa 0.500 0.000 0.248\nLa 0.500 0.000 0.752\nLa 0.000 0.500 0.248\nLa 0.000 0.500 0.752\nZn 0.000 0.000 0.500\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAg3.\nThe XRD pattern shows main peaks at: 38.3\u00b0(1.0), 44.5\u00b0(0.47), 64.8\u00b0(0.29), 77.8\u00b0(0.33), 82.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79908", "output": "4.07 4.07 4.07\n90 90 90\nZn 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.1\u00b0(0.4), 42.8\u00b0(0.18), 47.1\u00b0(0.09), 54.9\u00b0(0.42), 65.5\u00b0(0.58), 68.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144793", "output": "4.73 4.73 4.73\n90 90 90\nCr 0.500 0.500 0.000\nCr 0.500 0.000 0.500\nCr 0.000 0.500 0.500\nCr 0.000 0.000 0.000\nO 0.150 0.850 0.350\nO 0.850 0.350 0.150\nO 0.350 0.150 0.850\nO 0.650 0.650 0.650\nO 0.850 0.150 0.650\nO 0.150 0.650 0.850\nO 0.650 0.850 0.150\nO 0.350 0.350 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3La2B3O9.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.22), 15.6\u00b0(0.87), 17.2\u00b0(1.0), 23.3\u00b0(0.62), 24.5\u00b0(0.24), 26.6\u00b0(0.36), 29.2\u00b0(0.55), 30.1\u00b0(0.71), 31.8\u00b0(0.4), 34.1\u00b0(0.8), 34.7\u00b0(0.46), 41.7\u00b0(0.3), 43.0\u00b0(0.29), 44.2\u00b0(0.55), 45.4\u00b0(0.36), 46.0\u00b0(0.43), 55.4\u00b0(0.28), 56.1\u00b0(0.19), 61.3\u00b0(0.2), 69.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159168", "output": "6.73 6.73 5.17\n90 90 114\nNa 0.542 0.542 0.000\nNa 0.290 0.290 0.500\nNa 0.867 0.867 0.500\nLa 0.384 0.959 0.000\nLa 0.959 0.384 0.000\nB 0.943 0.943 0.000\nB 0.277 0.708 0.500\nB 0.708 0.277 0.500\nO 0.301 0.618 0.733\nO 0.618 0.301 0.267\nO 0.618 0.301 0.733\nO 0.136 0.136 0.000\nO 0.898 0.244 0.500\nO 0.244 0.898 0.500\nO 0.745 0.955 0.000\nO 0.301 0.618 0.267\nO 0.955 0.745 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdAu3.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.05), 35.9\u00b0(0.21), 37.5\u00b0(0.29), 40.7\u00b0(1.0), 52.9\u00b0(0.16), 64.6\u00b0(0.17), 69.8\u00b0(0.19), 77.2\u00b0(0.21), 79.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102542", "output": "5.77 5.77 4.80\n90 90 120\nPd 0.667 0.333 0.250\nPd 0.333 0.667 0.750\nAu 0.832 0.168 0.750\nAu 0.336 0.168 0.750\nAu 0.832 0.664 0.750\nAu 0.168 0.832 0.250\nAu 0.664 0.832 0.250\nAu 0.168 0.336 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3As2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.22), 21.8\u00b0(0.12), 26.8\u00b0(0.73), 31.0\u00b0(1.0), 34.8\u00b0(0.12), 38.2\u00b0(0.06), 44.4\u00b0(0.73), 47.3\u00b0(0.06), 52.6\u00b0(0.35), 55.1\u00b0(0.23), 64.6\u00b0(0.12), 71.2\u00b0(0.13), 73.4\u00b0(0.33), 81.8\u00b0(0.24), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36475", "output": "5.77 5.77 5.77\n90 90 90\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nSr 0.500 0.500 0.000\nAs 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZnSn.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.19), 23.5\u00b0(0.29), 24.9\u00b0(0.4), 32.4\u00b0(0.9), 38.5\u00b0(1.0), 42.2\u00b0(0.45), 45.6\u00b0(0.33), 46.4\u00b0(0.08), 51.2\u00b0(0.24), 58.5\u00b0(0.19), 63.3\u00b0(0.14), 65.9\u00b0(0.38), 69.7\u00b0(0.17), 72.2\u00b0(0.2), 74.7\u00b0(0.06), 79.0\u00b0(0.11), 82.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18818", "output": "4.67 4.67 7.56\n90 90 120\nCa 0.000 0.000 0.755\nCa 0.000 0.000 0.255\nZn 0.333 0.667 0.943\nZn 0.667 0.333 0.443\nSn 0.333 0.667 0.536\nSn 0.667 0.333 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAl3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.06), 25.5\u00b0(0.2), 32.4\u00b0(0.05), 40.0\u00b0(1.0), 46.6\u00b0(0.41), 68.0\u00b0(0.28), 81.9\u00b0(0.3), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105725", "output": "4.77 4.77 4.77\n131 131 70\nBe 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3ScS6.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.91), 21.6\u00b0(0.48), 24.2\u00b0(0.65), 24.6\u00b0(1.0), 25.3\u00b0(0.78), 25.8\u00b0(0.51), 27.2\u00b0(0.32), 28.3\u00b0(0.42), 29.0\u00b0(0.75), 32.0\u00b0(0.68), 33.1\u00b0(0.35), 34.9\u00b0(0.4), 35.2\u00b0(0.37), 38.2\u00b0(0.51), 41.1\u00b0(0.29), 43.2\u00b0(0.56), 45.4\u00b0(0.3), 47.4\u00b0(0.54), 48.1\u00b0(0.28), 54.1\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112685", "output": "3.84 10.86 11.03\n70 90 90\nEr 0.250 0.452 0.193\nEr 0.750 0.548 0.807\nEr 0.250 0.820 -0.003\nEr 0.750 0.180 0.003\nEr 0.250 0.334 0.584\nEr 0.750 0.666 0.416\nSc 0.250 0.064 0.335\nSc 0.750 0.936 0.665\nS 0.750 0.903 0.439\nS 0.250 0.097 0.561\nS 0.750 0.984 0.876\nS 0.250 0.016 0.124\nS 0.750 0.309 0.752\nS 0.750 0.612 0.034\nS 0.750 0.236 0.233\nS 0.250 0.764 0.767\nS 0.250 0.581 0.600\nS 0.250 0.388 0.966\nS 0.250 0.691 0.248\nS 0.750 0.419 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YO2.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 31.4\u00b0(0.07), 34.0\u00b0(0.12), 46.9\u00b0(0.41), 48.9\u00b0(0.18), 54.1\u00b0(0.15), 57.6\u00b0(0.26), 59.2\u00b0(0.06), 71.6\u00b0(0.05), 75.9\u00b0(0.12), 85.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106659", "output": "3.73 3.73 5.71\n89 90 90\nY 0.250 0.250 0.250\nY 0.750 0.750 0.750\nO 0.250 0.750 0.500\nO 0.750 0.250 0.500\nO 0.250 0.750 -0.000\nO 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBi2Cl.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.54), 22.7\u00b0(0.25), 24.0\u00b0(0.17), 30.1\u00b0(0.84), 31.2\u00b0(1.0), 32.2\u00b0(0.21), 38.0\u00b0(0.29), 40.7\u00b0(0.14), 43.0\u00b0(0.3), 44.7\u00b0(0.08), 49.2\u00b0(0.14), 51.6\u00b0(0.31), 54.1\u00b0(0.44), 60.8\u00b0(0.09), 62.5\u00b0(0.11), 69.4\u00b0(0.26), 70.9\u00b0(0.16), 71.5\u00b0(0.1), 85.2\u00b0(0.08), 87.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65540", "output": "4.20 4.20 7.82\n90 90 90\nBa 0.500 0.500 0.703\nBi 0.000 0.000 0.041\nBi 0.500 0.500 0.199\nCl 0.000 0.000 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTiRh2.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.07), 29.8\u00b0(0.45), 42.6\u00b0(1.0), 52.8\u00b0(0.13), 61.8\u00b0(0.16), 70.1\u00b0(0.17), 77.9\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40961", "output": "4.25 4.25 4.25\n60 60 60\nLi 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaH3.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.12), 28.0\u00b0(1.0), 34.5\u00b0(0.05), 40.0\u00b0(0.2), 45.0\u00b0(0.06), 49.5\u00b0(0.37), 57.9\u00b0(0.11), 65.5\u00b0(0.16), 79.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8602", "output": "4.51 4.51 4.51\n90 90 90\nRb 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nH 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuSe.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.29), 14.7\u00b0(0.14), 19.8\u00b0(0.27), 23.4\u00b0(0.29), 26.3\u00b0(0.14), 27.5\u00b0(0.19), 28.3\u00b0(0.09), 32.1\u00b0(0.54), 32.5\u00b0(1.0), 32.9\u00b0(0.46), 33.8\u00b0(0.13), 43.0\u00b0(0.12), 43.3\u00b0(0.13), 44.2\u00b0(0.19), 47.8\u00b0(0.11), 48.2\u00b0(0.26), 49.6\u00b0(0.47), 51.2\u00b0(0.27), 57.8\u00b0(0.12), 59.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29620", "output": "3.78 6.43 8.52\n100 90 107\nAu 0.036 0.071 0.297\nAu 0.964 0.929 0.703\nAu 0.350 0.701 0.988\nAu 0.650 0.299 0.012\nSe 0.397 0.794 0.282\nSe 0.674 0.348 0.305\nSe 0.326 0.652 0.695\nSe 0.603 0.206 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNiRu2.\nThe XRD pattern shows main peaks at: 40.8\u00b0(1.0), 47.1\u00b0(0.33), 48.3\u00b0(0.15), 68.8\u00b0(0.1), 69.7\u00b0(0.19), 83.2\u00b0(0.24), 84.9\u00b0(0.11), 88.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192380", "output": "3.77 3.86 3.86\n90 90 90\nRu 0.000 0.000 0.500\nRu 0.000 0.500 0.000\nNb 0.500 0.500 0.500\nNi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI3.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.56), 22.7\u00b0(0.77), 26.2\u00b0(1.0), 29.2\u00b0(0.19), 34.8\u00b0(0.63), 37.3\u00b0(0.72), 39.8\u00b0(0.45), 44.1\u00b0(0.4), 46.3\u00b0(0.06), 48.2\u00b0(0.6), 53.6\u00b0(0.09), 55.7\u00b0(0.18), 59.3\u00b0(0.22), 60.6\u00b0(0.18), 65.9\u00b0(0.32), 68.8\u00b0(0.18), 69.2\u00b0(0.13), 75.3\u00b0(0.21), 84.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136019", "output": "7.84 7.84 3.42\n90 90 120\nBi 0.000 0.000 0.000\nI 0.388 0.000 0.000\nI 1.000 0.388 0.000\nI 0.612 0.612 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeS3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.26), 24.2\u00b0(0.58), 31.9\u00b0(0.15), 35.6\u00b0(0.2), 36.9\u00b0(1.0), 45.8\u00b0(0.25), 49.6\u00b0(0.09), 60.0\u00b0(0.22), 66.1\u00b0(0.17), 66.7\u00b0(0.08), 78.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108619", "output": "5.66 5.66 5.66\n138 138 59\nCe 0.000 0.000 0.000\nS 0.750 0.250 0.500\nS 0.250 0.750 0.500\nS 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrYCoO4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.12), 29.7\u00b0(0.08), 32.8\u00b0(1.0), 33.9\u00b0(0.82), 44.8\u00b0(0.22), 45.3\u00b0(0.12), 45.7\u00b0(0.27), 48.7\u00b0(0.44), 57.7\u00b0(0.15), 60.0\u00b0(0.35), 68.7\u00b0(0.13), 71.4\u00b0(0.12), 81.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119264", "output": "3.74 7.48 6.57\n106 106 89\nSr 0.643 0.322 0.287\nSr 0.643 0.822 0.287\nY 0.363 0.682 0.727\nY 0.363 0.182 0.727\nCo 0.007 0.004 0.014\nCo 0.007 0.504 0.014\nO 0.841 0.420 0.681\nO 0.841 0.920 0.681\nO 0.174 0.587 0.348\nO 0.174 0.087 0.348\nO 0.486 0.493 0.971\nO 0.486 0.993 0.971\nO 0.986 0.743 0.971\nO 0.986 0.243 0.971"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBi2C2O8.\nThe XRD pattern shows main peaks at: 8.0\u00b0(1.0), 19.8\u00b0(0.13), 22.9\u00b0(0.33), 24.3\u00b0(0.09), 28.2\u00b0(0.45), 29.3\u00b0(0.22), 32.6\u00b0(0.13), 33.2\u00b0(0.34), 33.7\u00b0(0.33), 34.2\u00b0(0.15), 39.4\u00b0(0.11), 40.3\u00b0(0.1), 41.5\u00b0(0.2), 47.2\u00b0(0.19), 49.8\u00b0(0.12), 52.7\u00b0(0.15), 53.8\u00b0(0.09), 54.8\u00b0(0.06), 60.2\u00b0(0.06), 62.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153999", "output": "3.35 4.58 11.35\n78 81 90\nCa 0.500 0.500 0.000\nBi 0.310 0.310 0.380\nBi 0.690 0.690 0.620\nC 0.092 0.092 0.816\nC 0.908 0.908 0.184\nO 0.254 0.754 0.492\nO 0.746 0.246 0.508\nO 0.064 0.309 0.872\nO 0.064 0.819 0.872\nO 0.936 0.181 0.128\nO 0.936 0.691 0.128\nO 0.152 0.152 0.696\nO 0.848 0.848 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrBeO3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 34.5\u00b0(1.0), 42.6\u00b0(0.72), 49.6\u00b0(0.37), 56.0\u00b0(0.46), 61.9\u00b0(0.41), 72.8\u00b0(0.22), 78.1\u00b0(0.21), 83.2\u00b0(0.18), 88.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106584", "output": "3.67 3.67 3.67\n90 90 90\nPr 0.000 0.000 0.000\nBe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb8F.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.22), 30.0\u00b0(0.27), 31.3\u00b0(0.28), 33.0\u00b0(1.0), 35.1\u00b0(0.31), 51.3\u00b0(0.36), 62.4\u00b0(0.15), 63.7\u00b0(0.05), 84.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130054", "output": "3.56 3.56 22.91\n90 90 120\nTb 0.000 0.000 0.190\nTb 0.667 0.333 0.067\nTb 0.667 0.333 0.314\nTb 0.667 0.333 0.562\nTb 0.333 0.667 0.438\nTb 0.333 0.667 0.686\nTb 0.333 0.667 0.933\nTb 0.000 0.000 0.810\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TePt.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.42), 31.1\u00b0(1.0), 40.3\u00b0(0.26), 43.9\u00b0(0.21), 45.3\u00b0(0.44), 56.0\u00b0(0.33), 62.2\u00b0(0.08), 64.9\u00b0(0.07), 74.8\u00b0(0.23), 83.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16640", "output": "7.23 7.23 7.23\n32 32 32\nTe 0.902 0.902 0.902\nTe 0.098 0.098 0.098\nPt 0.630 0.630 0.630\nPt 0.370 0.370 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeO3.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.16), 35.3\u00b0(0.41), 43.6\u00b0(1.0), 50.8\u00b0(0.53), 57.3\u00b0(0.08), 63.3\u00b0(0.15), 74.6\u00b0(0.29), 85.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37885", "output": "3.60 3.60 3.60\n90 90 90\nCa 0.000 0.000 0.000\nBe 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMnO3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.21), 23.0\u00b0(0.4), 32.5\u00b0(1.0), 33.3\u00b0(0.23), 39.7\u00b0(0.06), 40.6\u00b0(0.07), 46.1\u00b0(0.12), 47.1\u00b0(0.2), 52.2\u00b0(0.14), 52.8\u00b0(0.11), 57.6\u00b0(0.2), 58.1\u00b0(0.11), 59.0\u00b0(0.24), 68.0\u00b0(0.13), 72.2\u00b0(0.06), 78.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43506", "output": "5.38 5.55 7.88\n90 90 90\nHf 0.000 0.500 0.000\nHf 0.000 0.500 0.500\nHf 0.500 0.000 0.000\nHf 0.500 0.000 0.500\nMn 0.003 0.962 0.750\nMn 0.497 0.462 0.750\nMn 0.503 0.538 0.250\nMn 0.997 0.038 0.250\nO 0.825 0.820 0.067\nO 0.675 0.320 0.433\nO 0.675 0.320 0.067\nO 0.625 0.066 0.750\nO 0.375 0.934 0.250\nO 0.175 0.180 0.567\nO 0.325 0.680 0.567\nO 0.175 0.180 0.933\nO 0.825 0.820 0.433\nO 0.125 0.434 0.250\nO 0.325 0.680 0.933\nO 0.875 0.566 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu6PbO8.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.78), 31.8\u00b0(0.21), 33.2\u00b0(1.0), 38.6\u00b0(0.34), 42.2\u00b0(0.31), 55.7\u00b0(0.46), 58.5\u00b0(0.06), 66.4\u00b0(0.41), 69.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24356", "output": "6.60 6.60 6.60\n60 60 60\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nCu -0.000 0.500 0.500\nCu -0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nPb 0.000 0.000 0.000\nO 0.144 0.144 0.144\nO 0.856 0.433 0.856\nO 0.144 0.567 0.144\nO 0.433 0.856 0.856\nO 0.144 0.144 0.567\nO 0.567 0.144 0.144\nO 0.856 0.856 0.433\nO 0.856 0.856 0.856"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMn2O5.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 24.3\u00b0(0.22), 26.1\u00b0(0.36), 27.3\u00b0(0.42), 30.2\u00b0(0.26), 31.8\u00b0(0.17), 35.5\u00b0(0.37), 37.0\u00b0(0.13), 37.4\u00b0(0.19), 38.2\u00b0(0.16), 40.8\u00b0(0.11), 49.9\u00b0(0.37), 53.7\u00b0(0.11), 56.5\u00b0(0.08), 59.6\u00b0(0.11), 63.9\u00b0(0.15), 73.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10332", "output": "3.65 5.14 11.26\n90 90 110\nMg 0.911 0.823 0.750\nMg 0.089 0.177 0.250\nMn 0.225 0.450 0.597\nMn 0.775 0.550 0.403\nMn 0.775 0.550 0.097\nMn 0.225 0.450 0.903\nO 0.692 0.384 0.250\nO 0.308 0.616 0.750\nO 0.227 0.454 0.079\nO 0.773 0.546 0.921\nO 0.773 0.546 0.579\nO 0.227 0.454 0.421\nO 0.054 0.107 0.623\nO 0.946 0.893 0.377\nO 0.054 0.107 0.877\nO 0.946 0.893 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2TaO3.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 34.8\u00b0(0.81), 45.2\u00b0(0.12), 49.7\u00b0(0.43), 59.0\u00b0(0.09), 61.4\u00b0(0.19), 61.7\u00b0(0.33), 70.1\u00b0(0.25), 72.2\u00b0(0.15), 82.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186616", "output": "5.23 5.23 3.13\n90 90 120\nHf 0.667 0.333 0.500\nHf 0.333 0.667 0.500\nTa -0.000 -0.000 -0.000\nO 0.500 -0.000 0.000\nO 0.000 0.500 -0.000\nO 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAs2Ir2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 27.0\u00b0(0.11), 29.9\u00b0(0.14), 31.2\u00b0(0.06), 34.0\u00b0(0.42), 41.7\u00b0(0.41), 44.6\u00b0(0.23), 46.8\u00b0(0.18), 52.3\u00b0(0.22), 55.6\u00b0(0.05), 65.0\u00b0(0.08), 74.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99547", "output": "7.21 7.21 7.21\n147 147 46\nK 0.000 0.000 0.000\nAs 0.357 0.357 -0.000\nAs 0.643 0.643 0.000\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ga8Rh3.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.06), 14.5\u00b0(0.06), 23.6\u00b0(0.06), 30.7\u00b0(0.17), 34.9\u00b0(0.27), 35.8\u00b0(1.0), 36.7\u00b0(0.11), 38.0\u00b0(0.1), 39.6\u00b0(0.07), 42.8\u00b0(0.08), 43.5\u00b0(0.3), 44.3\u00b0(0.17), 46.1\u00b0(0.12), 46.9\u00b0(0.16), 51.7\u00b0(0.06), 57.1\u00b0(0.1), 58.1\u00b0(0.05), 63.8\u00b0(0.12), 65.5\u00b0(0.12), 74.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168272", "output": "4.16 8.12 8.12\n74 75 75\nEr 0.500 0.500 0.500\nEr 0.168 0.832 0.832\nEr 0.832 0.168 0.168\nGa 0.376 0.341 0.907\nGa 0.624 0.659 0.093\nGa 0.376 0.907 0.341\nGa 0.624 0.093 0.659\nGa 0.170 0.459 0.202\nGa 0.830 0.541 0.798\nGa 0.170 0.202 0.459\nGa 0.830 0.798 0.541\nRh 0.500 -0.000 0.000\nRh -0.000 0.779 0.221\nRh -0.000 0.221 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe XRD pattern shows main peaks at: 36.8\u00b0(0.1), 42.8\u00b0(1.0), 62.1\u00b0(0.57), 78.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116", "output": "2.99 2.99 2.99\n60 60 60\nMg 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBiCl.\nThe XRD pattern shows main peaks at: 10.5\u00b0(1.0), 21.1\u00b0(0.24), 26.3\u00b0(0.64), 28.4\u00b0(0.41), 31.8\u00b0(0.18), 33.9\u00b0(0.32), 37.5\u00b0(0.25), 39.1\u00b0(0.17), 41.7\u00b0(0.34), 43.4\u00b0(0.17), 50.0\u00b0(0.2), 51.0\u00b0(0.1), 54.1\u00b0(0.09), 55.3\u00b0(0.07), 58.7\u00b0(0.07), 61.1\u00b0(0.12), 62.2\u00b0(0.11), 64.1\u00b0(0.09), 65.4\u00b0(0.11), 70.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136003", "output": "3.39 3.39 8.44\n90 90 90\nNa 0.000 0.000 0.062\nBi 0.000 0.000 0.446\nCl 0.000 0.000 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCuO2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.35), 29.4\u00b0(0.23), 30.4\u00b0(0.2), 31.3\u00b0(0.24), 33.4\u00b0(1.0), 43.4\u00b0(0.23), 52.1\u00b0(0.26), 54.7\u00b0(0.08), 62.1\u00b0(0.19), 63.3\u00b0(0.16), 70.1\u00b0(0.06), 86.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100937", "output": "3.51 3.51 11.44\n90 90 120\nHo 0.000 0.000 0.000\nHo 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nO 0.333 0.667 0.090\nO 0.333 0.667 0.410\nO 0.667 0.333 0.590\nO 0.667 0.333 0.910"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbInBr6.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.15), 15.2\u00b0(0.8), 21.6\u00b0(0.1), 26.5\u00b0(0.44), 30.7\u00b0(1.0), 34.5\u00b0(0.37), 44.0\u00b0(0.71), 46.8\u00b0(0.09), 52.1\u00b0(0.07), 54.6\u00b0(0.22), 64.0\u00b0(0.1), 72.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99678", "output": "8.23 8.23 8.23\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nBr 0.770 0.230 0.230\nBr 0.230 0.230 0.770\nBr 0.230 0.770 0.770\nBr 0.230 0.770 0.230\nBr 0.770 0.230 0.770\nBr 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTe.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.14), 25.8\u00b0(0.29), 26.3\u00b0(0.19), 27.1\u00b0(0.8), 29.4\u00b0(1.0), 30.1\u00b0(0.5), 35.3\u00b0(0.66), 37.8\u00b0(0.36), 41.5\u00b0(0.16), 42.1\u00b0(0.13), 47.0\u00b0(0.3), 47.8\u00b0(0.19), 48.3\u00b0(0.65), 48.9\u00b0(0.41), 54.0\u00b0(0.26), 57.7\u00b0(0.31), 61.0\u00b0(0.16), 79.2\u00b0(0.17), 81.5\u00b0(0.13), 84.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150136", "output": "3.76 6.90 6.77\n90 90 90\nMn 0.250 0.580 0.976\nMn 0.750 0.920 0.476\nMn 0.750 0.420 0.024\nMn 0.250 0.080 0.524\nTe 0.250 0.203 0.879\nTe 0.750 0.297 0.379\nTe 0.750 0.797 0.121\nTe 0.250 0.703 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTlF4.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.41), 24.2\u00b0(0.21), 28.0\u00b0(1.0), 34.5\u00b0(0.27), 37.4\u00b0(0.78), 45.1\u00b0(0.11), 49.6\u00b0(0.38), 51.8\u00b0(0.07), 56.0\u00b0(0.14), 58.0\u00b0(0.39), 63.8\u00b0(0.17), 69.3\u00b0(0.07), 72.8\u00b0(0.2), 79.7\u00b0(0.19), 84.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8090", "output": "3.67 3.67 6.36\n90 90 90\nAl 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nF 0.000 0.000 0.718\nF 0.000 0.000 0.282\nF 0.500 0.000 0.000\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTi.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.07), 29.4\u00b0(0.12), 31.7\u00b0(0.17), 36.1\u00b0(1.0), 39.5\u00b0(0.13), 43.1\u00b0(0.33), 53.0\u00b0(0.08), 59.5\u00b0(0.09), 59.9\u00b0(0.15), 62.6\u00b0(0.1), 74.5\u00b0(0.22), 76.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187689", "output": "2.97 2.97 9.12\n90 90 90\nZr -0.000 0.500 0.151\nZr 0.500 -0.000 0.849\nTi 0.000 0.500 0.607\nTi 0.500 -0.000 0.393"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ReGe.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.93), 23.7\u00b0(0.95), 33.8\u00b0(0.8), 35.9\u00b0(0.3), 41.6\u00b0(1.0), 48.5\u00b0(0.49), 50.1\u00b0(0.22), 54.7\u00b0(0.39), 60.3\u00b0(0.31), 71.0\u00b0(0.32), 76.1\u00b0(0.14), 81.0\u00b0(0.14), 82.2\u00b0(0.05), 85.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68665", "output": "2.65 2.65 7.52\n90 90 90\nBe 0.000 0.000 0.721\nBe 0.000 0.000 0.279\nRe 0.500 0.500 0.500\nGe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIr2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.99), 39.4\u00b0(1.0), 41.3\u00b0(0.89), 48.0\u00b0(0.36), 70.3\u00b0(0.33), 84.9\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56506", "output": "5.36 5.36 5.36\n60 60 59\nCa 0.375 0.375 0.375\nCa 0.625 0.625 0.625\nIr -0.000 0.500 -0.000\nIr 0.500 0.000 -0.000\nIr 0.000 0.000 0.000\nIr 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYS.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 24.7\u00b0(0.76), 25.1\u00b0(0.23), 28.7\u00b0(0.42), 32.3\u00b0(0.34), 32.9\u00b0(0.31), 35.6\u00b0(0.23), 38.4\u00b0(0.13), 41.1\u00b0(0.34), 41.6\u00b0(0.33), 44.0\u00b0(0.12), 44.6\u00b0(0.08), 49.5\u00b0(0.1), 51.1\u00b0(0.15), 51.6\u00b0(0.13), 56.1\u00b0(0.13), 57.4\u00b0(0.07), 61.4\u00b0(0.1), 61.8\u00b0(0.09), 69.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135377", "output": "3.69 8.21 3.60\n90 90 48\nLi -0.032 -0.165 0.000\nY 0.185 0.365 0.000\nS 0.119 0.071 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2BiS2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.94), 23.1\u00b0(0.47), 23.5\u00b0(1.0), 26.4\u00b0(0.16), 29.8\u00b0(0.7), 31.8\u00b0(0.17), 34.6\u00b0(0.57), 40.2\u00b0(0.22), 41.8\u00b0(0.57), 45.2\u00b0(0.12), 46.1\u00b0(0.12), 47.3\u00b0(0.08), 51.6\u00b0(0.24), 52.8\u00b0(0.14), 54.3\u00b0(0.05), 55.9\u00b0(0.23), 66.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92463", "output": "3.94 7.32 4.01\n74 90 74\nLi 0.734 0.515 0.741\nLi 0.247 0.488 0.254\nBi 0.991 0.001 0.997\nS 0.139 0.704 0.646\nS 0.842 0.299 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlSe.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.07), 17.8\u00b0(0.05), 25.3\u00b0(0.25), 29.8\u00b0(1.0), 31.2\u00b0(0.37), 44.7\u00b0(0.11), 47.5\u00b0(0.36), 52.0\u00b0(0.29), 61.1\u00b0(0.12), 61.9\u00b0(0.16), 70.9\u00b0(0.06), 73.1\u00b0(0.23), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64177", "output": "7.03 7.03 7.03\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nTl 0.000 0.000 0.000\nSe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnO3.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 43.4\u00b0(0.29), 53.8\u00b0(0.41), 63.0\u00b0(0.19), 71.5\u00b0(0.19), 79.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172193", "output": "5.90 5.90 5.90\n60 89 60\nBa 0.250 0.500 0.250\nBa 0.750 0.500 0.750\nSn -0.000 0.000 0.500\nSn 0.500 0.000 -0.000\nO 0.750 0.000 0.250\nO 0.250 0.000 0.750\nO 0.749 0.001 0.749\nO 0.750 0.500 0.250\nO 0.250 0.500 0.750\nO 0.251 0.999 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3O5F.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.88), 27.9\u00b0(1.0), 36.5\u00b0(0.89), 39.1\u00b0(0.11), 41.2\u00b0(0.17), 42.0\u00b0(0.17), 54.0\u00b0(0.41), 55.2\u00b0(0.53), 57.7\u00b0(0.17), 63.1\u00b0(0.07), 63.9\u00b0(0.15), 64.7\u00b0(0.08), 69.2\u00b0(0.29), 71.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48415", "output": "5.46 5.45 7.03\n71 71 75\nV 0.361 0.336 0.153\nV 0.637 0.701 0.331\nV 0.363 0.299 0.669\nV 0.639 0.664 0.847\nV -0.000 -0.000 0.500\nV 0.000 0.000 0.000\nO 0.703 0.296 -0.001\nO 0.638 0.021 0.671\nO 0.297 0.704 0.001\nO 0.566 0.565 0.631\nO 0.235 0.237 0.965\nO 0.434 0.435 0.369\nO 0.103 0.101 0.696\nO 0.765 0.763 0.035\nO 0.362 0.979 0.329\nO 0.897 0.899 0.304\nF 0.033 0.628 0.671\nF 0.967 0.372 0.329"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhPt3.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 46.0\u00b0(0.49), 67.1\u00b0(0.32), 80.8\u00b0(0.39), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128101", "output": "3.94 3.94 3.94\n90 90 90\nRh 0.000 0.000 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.35), 24.1\u00b0(0.35), 26.1\u00b0(1.0), 34.4\u00b0(0.09), 35.8\u00b0(0.11), 39.9\u00b0(0.26), 43.6\u00b0(0.17), 46.0\u00b0(0.09), 47.3\u00b0(0.07), 49.4\u00b0(0.28), 53.6\u00b0(0.06), 56.7\u00b0(0.17), 61.5\u00b0(0.06), 64.2\u00b0(0.06), 65.4\u00b0(0.1), 75.7\u00b0(0.05), 78.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121917", "output": "5.23 5.23 9.00\n90 90 90\nV 0.605 0.941 0.504\nV 0.941 0.395 0.254\nV 0.059 0.605 0.754\nV 0.395 0.059 0.004\nO 0.559 0.202 0.588\nO 0.798 0.559 0.838\nO 0.202 0.441 0.338\nO 0.441 0.798 0.088\nF 0.280 0.443 0.876\nF 0.165 0.928 0.851\nF 0.061 0.358 0.622\nF 0.072 0.165 0.101\nF 0.928 0.835 0.601\nF 0.642 0.061 0.872\nF 0.835 0.072 0.351\nF 0.720 0.557 0.376\nF 0.358 0.939 0.372\nF 0.557 0.280 0.126\nF 0.939 0.642 0.122\nF 0.443 0.720 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaPt2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.24), 31.6\u00b0(0.17), 32.5\u00b0(1.0), 40.4\u00b0(0.74), 42.9\u00b0(0.89), 43.6\u00b0(0.08), 48.2\u00b0(0.12), 52.2\u00b0(0.17), 58.4\u00b0(0.24), 64.7\u00b0(0.2), 68.0\u00b0(0.08), 68.5\u00b0(0.24), 73.3\u00b0(0.15), 75.2\u00b0(0.33), 79.1\u00b0(0.12), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71148", "output": "3.16 3.16 5.66\n90 90 90\nBe 0.000 0.000 0.459\nGa 0.500 0.500 0.755\nPt 0.000 0.000 0.968\nPt 0.500 0.500 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoRh.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.06), 37.4\u00b0(1.0), 54.0\u00b0(0.19), 67.6\u00b0(0.36), 79.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20604", "output": "3.40 3.40 3.40\n90 90 90\nHo 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAsN2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.26), 27.4\u00b0(0.09), 32.4\u00b0(1.0), 34.1\u00b0(0.32), 39.2\u00b0(0.64), 43.0\u00b0(0.09), 44.3\u00b0(0.07), 52.9\u00b0(0.33), 56.6\u00b0(0.18), 60.0\u00b0(0.22), 66.8\u00b0(0.24), 67.8\u00b0(0.16), 78.5\u00b0(0.05), 84.3\u00b0(0.06), 87.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118844", "output": "3.25 3.25 5.26\n90 90 90\nCa 0.500 0.500 0.479\nAs 0.000 0.000 0.927\nN 0.000 0.000 0.593\nN 0.500 0.500 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn4Pt.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.45), 20.7\u00b0(0.3), 30.0\u00b0(0.81), 30.6\u00b0(0.22), 31.6\u00b0(0.68), 34.3\u00b0(1.0), 38.6\u00b0(0.35), 39.0\u00b0(0.25), 41.5\u00b0(0.81), 42.1\u00b0(0.16), 43.4\u00b0(0.3), 44.6\u00b0(0.77), 50.0\u00b0(0.18), 56.8\u00b0(0.24), 59.0\u00b0(0.11), 60.5\u00b0(0.21), 63.7\u00b0(0.25), 65.2\u00b0(0.37), 72.9\u00b0(0.22), 73.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151628", "output": "6.69 6.69 6.51\n90 90 121\nSn 0.207 0.459 0.167\nSn 0.541 0.793 0.833\nSn 0.041 0.293 0.667\nSn 0.707 0.959 0.333\nSn 0.293 0.041 0.333\nSn 0.959 0.707 0.667\nSn 0.459 0.207 0.833\nSn 0.793 0.541 0.167\nPt 0.000 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Nd2Co4O11.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.14), 23.5\u00b0(0.06), 32.2\u00b0(0.53), 32.8\u00b0(1.0), 40.3\u00b0(0.23), 46.2\u00b0(0.35), 48.1\u00b0(0.12), 57.9\u00b0(0.39), 59.0\u00b0(0.2), 67.4\u00b0(0.1), 76.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122227", "output": "8.53 8.53 8.53\n141 141 54\nBa 0.250 0.750 0.500\nBa 0.750 0.250 0.500\nNd -0.000 0.500 0.500\nNd 0.500 -0.000 0.500\nCo 0.631 0.631 0.000\nCo 0.120 0.120 -0.000\nCo 0.880 0.880 0.000\nCo 0.369 0.369 -0.000\nO 0.758 0.758 -0.000\nO 0.633 0.633 0.477\nO 0.156 0.156 0.523\nO 0.367 0.367 0.523\nO 0.367 0.844 0.000\nO 0.633 0.156 0.000\nO 0.156 0.633 0.000\nO 0.242 0.242 0.000\nO 0.844 0.367 0.000\nO 0.844 0.844 0.477\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAg2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.24), 27.3\u00b0(0.3), 28.4\u00b0(0.26), 37.2\u00b0(1.0), 39.1\u00b0(0.85), 40.0\u00b0(0.77), 42.3\u00b0(0.14), 52.3\u00b0(0.17), 55.0\u00b0(0.14), 60.5\u00b0(0.1), 67.8\u00b0(0.32), 69.5\u00b0(0.29), 73.3\u00b0(0.23), 79.3\u00b0(0.1), 84.1\u00b0(0.09), 86.2\u00b0(0.08), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172251", "output": "3.50 5.19 6.68\n71 89 109\nMg 0.694 0.389 0.111\nMg 0.694 0.389 0.611\nAg 0.358 0.717 0.279\nAg 0.031 0.061 0.443\nAg 0.358 0.717 0.779\nAg 0.031 0.061 0.943"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2Mg.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.24), 26.0\u00b0(0.3), 32.1\u00b0(1.0), 35.9\u00b0(0.37), 39.8\u00b0(0.13), 45.0\u00b0(0.09), 51.6\u00b0(0.12), 54.6\u00b0(0.21), 62.1\u00b0(0.31), 67.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14180", "output": "3.54 3.54 7.25\n104 104 90\nTb 0.662 0.662 0.325\nTb 0.338 0.338 0.675\nMg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAl3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.2), 24.9\u00b0(0.92), 27.2\u00b0(0.45), 31.6\u00b0(0.24), 37.2\u00b0(1.0), 39.0\u00b0(0.21), 42.2\u00b0(0.15), 46.7\u00b0(0.23), 48.2\u00b0(0.27), 51.0\u00b0(0.13), 56.2\u00b0(0.18), 58.8\u00b0(0.11), 62.4\u00b0(0.22), 69.4\u00b0(0.23), 70.5\u00b0(0.17), 76.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17421", "output": "6.55 6.55 4.62\n90 90 120\nNd 0.667 0.333 0.750\nNd 0.333 0.667 0.250\nAl 0.141 0.283 0.750\nAl 0.283 0.141 0.250\nAl 0.859 0.141 0.250\nAl 0.141 0.859 0.750\nAl 0.717 0.859 0.750\nAl 0.859 0.717 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Si2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.06), 26.0\u00b0(0.37), 26.9\u00b0(0.32), 31.7\u00b0(1.0), 33.0\u00b0(0.28), 33.8\u00b0(0.86), 37.1\u00b0(0.44), 43.3\u00b0(0.21), 49.0\u00b0(0.17), 51.2\u00b0(0.12), 53.9\u00b0(0.22), 55.4\u00b0(0.32), 58.3\u00b0(0.27), 66.0\u00b0(0.18), 67.4\u00b0(0.15), 71.7\u00b0(0.09), 72.2\u00b0(0.1), 73.4\u00b0(0.09), 87.6\u00b0(0.15), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150658", "output": "7.67 7.67 4.18\n90 90 90\nCe 0.000 0.000 0.000\nCe 0.500 0.500 0.000\nCe 0.180 0.680 0.500\nCe 0.820 0.320 0.500\nCe 0.320 0.180 0.500\nCe 0.680 0.820 0.500\nSi 0.613 0.113 0.000\nSi 0.387 0.887 0.000\nSi 0.887 0.613 0.000\nSi 0.113 0.387 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpScRu2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.36), 38.7\u00b0(1.0), 45.8\u00b0(0.22), 56.0\u00b0(0.18), 70.1\u00b0(0.36), 83.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99828", "output": "4.65 4.65 4.65\n60 60 59\nNp 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.73), 29.9\u00b0(0.12), 37.4\u00b0(1.0), 38.4\u00b0(0.77), 42.3\u00b0(0.1), 45.5\u00b0(0.21), 51.8\u00b0(0.13), 55.8\u00b0(0.28), 64.5\u00b0(0.24), 66.7\u00b0(0.23), 68.7\u00b0(0.07), 69.4\u00b0(0.1), 79.0\u00b0(0.09), 79.7\u00b0(0.07), 84.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138810", "output": "6.20 6.20 6.20\n26 26 26\nLi 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nF 0.105 0.105 0.105\nF 0.895 0.895 0.895"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2B.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.08), 35.6\u00b0(0.17), 42.9\u00b0(0.22), 45.6\u00b0(1.0), 50.2\u00b0(0.06), 56.9\u00b0(0.14), 57.9\u00b0(0.12), 74.6\u00b0(0.07), 80.5\u00b0(0.16), 82.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94420", "output": "4.14 4.14 4.14\n105 105 118\nFe 0.834 0.334 0.168\nFe 0.166 0.666 0.832\nFe 0.666 0.834 0.500\nFe 0.334 0.166 0.500\nB 0.750 0.750 0.000\nB 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiRu.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.11), 33.1\u00b0(1.0), 47.5\u00b0(0.88), 56.4\u00b0(0.05), 59.2\u00b0(0.23), 69.5\u00b0(0.15), 79.2\u00b0(0.29), 88.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64685", "output": "3.83 3.83 3.83\n119 119 90\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nNi 0.250 0.750 0.500\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2S4.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.85), 24.1\u00b0(0.8), 29.6\u00b0(0.25), 30.8\u00b0(0.93), 34.2\u00b0(0.53), 38.3\u00b0(0.43), 38.7\u00b0(1.0), 45.8\u00b0(0.17), 49.2\u00b0(0.16), 49.8\u00b0(0.15), 53.1\u00b0(0.17), 53.8\u00b0(0.15), 55.4\u00b0(0.13), 58.6\u00b0(0.33), 61.5\u00b0(0.08), 62.3\u00b0(0.11), 64.3\u00b0(0.07), 73.0\u00b0(0.1), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152782", "output": "6.03 6.03 10.53\n90 90 120\nSr 0.500 0.500 0.750\nSr 0.500 0.500 0.250\nAl 0.237 0.760 0.000\nAl 0.763 0.240 0.000\nAl 0.240 0.763 0.500\nAl 0.760 0.237 0.500\nS 0.647 0.820 0.000\nS 0.353 0.180 0.000\nS 0.180 0.353 0.500\nS 0.820 0.647 0.500\nS 0.500 -0.000 0.663\nS 0.000 0.500 0.837\nS 0.500 -0.000 0.337\nS 0.000 0.500 0.163"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTi2Ga4.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.34), 34.0\u00b0(0.88), 37.8\u00b0(1.0), 42.6\u00b0(0.47), 43.6\u00b0(0.9), 50.8\u00b0(0.15), 54.5\u00b0(0.13), 58.1\u00b0(0.07), 66.0\u00b0(0.26), 68.3\u00b0(0.3), 78.4\u00b0(0.27), 81.1\u00b0(0.16), 83.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94979", "output": "5.49 5.49 5.49\n104 104 120\nY 0.000 0.000 0.000\nTi 0.750 0.250 0.500\nTi 0.250 0.750 0.500\nGa 0.697 0.303 0.000\nGa 0.697 0.697 0.394\nGa 0.303 0.303 0.606\nGa 0.303 0.697 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3In4Ge.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.09), 32.7\u00b0(1.0), 33.4\u00b0(0.57), 42.6\u00b0(0.05), 45.3\u00b0(0.06), 45.9\u00b0(0.05), 47.9\u00b0(0.08), 61.8\u00b0(0.06), 63.5\u00b0(0.19), 64.4\u00b0(0.07), 66.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146675", "output": "8.44 8.44 8.44\n90 119 119\nCe 0.174 0.337 0.837\nCe 0.826 0.663 0.163\nCe 0.500 0.163 0.337\nCe 0.500 0.837 0.663\nCe 0.000 0.750 0.750\nCe 0.000 0.250 0.250\nIn 0.212 0.676 0.176\nIn 0.788 0.324 0.824\nIn 0.788 0.963 0.463\nIn 0.500 0.463 0.676\nIn 0.500 0.824 0.037\nIn 0.212 0.037 0.537\nIn 0.500 0.537 0.324\nIn 0.500 0.176 0.963\nGe 0.000 0.000 0.000\nGe 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMo.\nThe XRD pattern shows main peaks at: 36.4\u00b0(1.0), 52.4\u00b0(0.17), 65.4\u00b0(0.33), 77.2\u00b0(0.1), 88.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127525", "output": "3.49 3.49 3.49\n90 90 90\nY 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSi2RuRh.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.31), 35.1\u00b0(0.33), 35.8\u00b0(1.0), 36.8\u00b0(0.18), 43.9\u00b0(0.36), 51.8\u00b0(0.1), 57.4\u00b0(0.15), 58.5\u00b0(0.16), 63.8\u00b0(0.12), 65.7\u00b0(0.17), 75.3\u00b0(0.21), 75.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170094", "output": "4.13 4.13 5.69\n68 68 90\nTb 0.000 0.000 -0.000\nSi 0.373 0.373 0.254\nSi 0.627 0.627 0.746\nRu 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSn3.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.1\u00b0(0.53), 55.0\u00b0(0.36), 65.5\u00b0(0.43), 68.8\u00b0(0.12), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20503", "output": "4.72 4.72 4.72\n90 90 90\nCe 0.000 0.000 0.000\nSn 0.500 0.000 0.500\nSn 0.000 0.500 0.500\nSn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ru2RhW.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.05), 32.8\u00b0(0.05), 40.5\u00b0(1.0), 47.0\u00b0(0.32), 47.3\u00b0(0.14), 68.9\u00b0(0.21), 82.8\u00b0(0.25), 83.4\u00b0(0.11), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194560", "output": "3.87 3.87 3.84\n90 90 90\nRu -0.000 0.000 0.000\nRu 0.500 0.500 -0.000\nRh -0.000 0.500 0.500\nW 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CI3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.09), 21.1\u00b0(0.13), 25.7\u00b0(0.14), 26.2\u00b0(0.18), 27.2\u00b0(0.33), 27.9\u00b0(1.0), 32.6\u00b0(0.3), 36.7\u00b0(0.19), 37.5\u00b0(0.16), 42.9\u00b0(0.21), 46.0\u00b0(0.11), 49.4\u00b0(0.08), 50.4\u00b0(0.07), 51.0\u00b0(0.14), 51.9\u00b0(0.16), 52.8\u00b0(0.08), 53.9\u00b0(0.07), 55.3\u00b0(0.11), 55.8\u00b0(0.06), 57.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135130", "output": "6.53 4.22 6.53\n91 49 90\nC 0.724 0.401 0.207\nI 0.938 0.955 0.993\nI 0.642 0.450 0.589\nI 0.340 0.435 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2La2Si3.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.18), 20.2\u00b0(0.4), 22.9\u00b0(0.46), 24.3\u00b0(0.1), 25.8\u00b0(0.35), 27.5\u00b0(0.15), 31.3\u00b0(0.17), 33.0\u00b0(0.64), 33.6\u00b0(1.0), 39.9\u00b0(0.22), 43.8\u00b0(0.2), 46.5\u00b0(0.15), 48.1\u00b0(0.14), 49.1\u00b0(0.09), 50.7\u00b0(0.16), 55.2\u00b0(0.16), 57.3\u00b0(0.1), 60.7\u00b0(0.15), 68.4\u00b0(0.16), 76.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153040", "output": "9.67 9.67 6.90\n90 90 152\nLi 0.188 0.812 0.439\nLi 0.812 0.188 0.939\nLi 0.188 0.812 0.061\nLi 0.812 0.188 0.561\nLa 0.448 0.552 0.750\nLa 0.552 0.448 0.250\nLa 0.660 0.340 0.750\nLa 0.340 0.660 0.250\nSi 0.057 0.943 0.924\nSi 0.943 0.057 0.424\nSi 0.057 0.943 0.576\nSi 0.943 0.057 0.076\nSi 0.280 0.720 0.750\nSi 0.720 0.280 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAlNi2.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.1), 43.4\u00b0(1.0), 63.1\u00b0(0.16), 79.7\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15771", "output": "4.17 4.17 4.17\n59 60 59\nTi 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5Ir2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.31), 28.7\u00b0(0.18), 30.5\u00b0(0.31), 32.1\u00b0(1.0), 33.2\u00b0(0.39), 34.8\u00b0(0.14), 35.3\u00b0(0.22), 35.9\u00b0(0.31), 36.4\u00b0(0.4), 37.6\u00b0(0.2), 38.7\u00b0(0.12), 40.5\u00b0(0.39), 41.8\u00b0(0.13), 47.0\u00b0(0.22), 48.3\u00b0(0.12), 53.3\u00b0(0.14), 58.5\u00b0(0.15), 59.8\u00b0(0.08), 64.6\u00b0(0.13), 80.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152974", "output": "8.44 8.44 7.14\n83 83 44\nHo 0.026 0.790 0.421\nHo 0.210 0.974 0.079\nHo 0.974 0.210 0.579\nHo 0.790 0.026 0.921\nHo 0.349 0.211 0.314\nHo 0.789 0.651 0.186\nHo 0.651 0.789 0.686\nHo 0.211 0.349 0.814\nHo 0.571 0.429 0.250\nHo 0.429 0.571 0.750\nIr 0.175 0.605 0.073\nIr 0.395 0.825 0.427\nIr 0.825 0.395 0.927\nIr 0.605 0.175 0.573"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSO.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.12), 22.2\u00b0(0.27), 29.3\u00b0(1.0), 30.0\u00b0(0.27), 33.0\u00b0(0.06), 40.8\u00b0(0.25), 43.0\u00b0(0.18), 45.2\u00b0(0.07), 48.9\u00b0(0.17), 51.6\u00b0(0.22), 52.9\u00b0(0.26), 60.8\u00b0(0.07), 67.4\u00b0(0.08), 70.6\u00b0(0.13), 77.3\u00b0(0.05), 85.2\u00b0(0.09), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152692", "output": "7.26 7.26 5.95\n90 90 131\nLa 0.661 0.339 0.000\nLa 0.839 0.161 0.500\nLa 0.339 0.661 0.000\nLa 0.161 0.839 0.500\nS 0.626 0.626 0.373\nS 0.874 0.874 0.873\nS 0.126 0.126 0.127\nS 0.374 0.374 0.627\nO 0.505 0.005 0.250\nO 0.995 0.495 0.750\nO 0.495 0.995 0.750\nO 0.005 0.505 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USn.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.14), 32.5\u00b0(0.3), 36.7\u00b0(1.0), 46.8\u00b0(0.21), 58.5\u00b0(0.17), 60.7\u00b0(0.24), 68.5\u00b0(0.23), 71.0\u00b0(0.14), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39031", "output": "3.16 3.16 5.51\n90 90 120\nU 0.667 0.333 0.000\nSn 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgGeS4.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.06), 18.0\u00b0(0.18), 22.6\u00b0(0.09), 28.3\u00b0(1.0), 30.0\u00b0(0.09), 32.2\u00b0(0.16), 33.9\u00b0(0.06), 46.2\u00b0(0.19), 47.4\u00b0(0.38), 55.0\u00b0(0.31), 57.2\u00b0(0.14), 67.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7685", "output": "5.56 5.56 6.60\n114 114 89\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nHg 0.000 0.000 0.000\nGe 0.500 0.500 0.000\nS 0.862 0.862 0.272\nS 0.590 0.138 0.728\nS 0.410 0.410 0.272\nS 0.138 0.590 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3PrCo8P8.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.47), 33.5\u00b0(0.07), 37.2\u00b0(1.0), 48.1\u00b0(0.43), 54.9\u00b0(0.12), 70.4\u00b0(0.13), 82.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111812", "output": "3.78 3.78 22.42\n90 90 90\nLa 0.000 0.000 0.249\nLa 0.500 0.500 0.500\nLa 0.000 0.000 0.751\nPr 0.500 0.500 0.000\nCo 0.000 0.500 0.877\nCo 0.500 0.000 0.626\nCo 0.500 0.000 0.123\nCo 0.000 0.500 0.374\nCo 0.000 0.500 0.626\nCo 0.500 0.000 0.374\nCo 0.000 0.500 0.123\nCo 0.500 0.000 0.877\nP 0.000 0.000 0.574\nP 0.500 0.500 0.175\nP 0.000 0.000 0.426\nP 0.500 0.500 0.678\nP 0.000 0.000 0.929\nP 0.000 0.000 0.071\nP 0.500 0.500 0.322\nP 0.500 0.500 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAuF5.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.35), 19.0\u00b0(0.39), 24.5\u00b0(1.0), 25.3\u00b0(1.0), 25.9\u00b0(0.79), 28.0\u00b0(0.19), 29.2\u00b0(0.55), 32.4\u00b0(0.39), 33.1\u00b0(0.35), 36.9\u00b0(0.21), 38.4\u00b0(0.43), 41.1\u00b0(0.14), 42.7\u00b0(0.15), 45.3\u00b0(0.2), 49.1\u00b0(0.21), 50.1\u00b0(0.29), 53.3\u00b0(0.27), 54.0\u00b0(0.18), 60.5\u00b0(0.19), 61.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18490", "output": "3.79 4.97 5.49\n90 98 109\nCu -0.000 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.500 0.500 0.500\nF 0.853 0.129 0.674\nF 0.186 0.725 0.845\nF 0.814 0.275 0.155\nF 0.147 0.871 0.326"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeCl4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.28), 19.8\u00b0(1.0), 25.0\u00b0(0.24), 31.1\u00b0(0.17), 32.7\u00b0(0.14), 35.7\u00b0(0.77), 36.6\u00b0(0.33), 40.3\u00b0(0.14), 41.2\u00b0(0.28), 49.9\u00b0(0.13), 51.4\u00b0(0.23), 52.1\u00b0(0.43), 55.6\u00b0(0.06), 62.8\u00b0(0.12), 64.7\u00b0(0.21), 75.6\u00b0(0.07), 86.5\u00b0(0.11), 87.1\u00b0(0.1), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185305", "output": "5.03 5.03 6.06\n114 114 90\nSe -0.000 -0.000 -0.000\nCl 0.237 0.237 0.475\nCl 0.763 0.763 0.525\nCl -0.000 0.500 -0.000\nCl 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ni3OF7.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 21.2\u00b0(0.17), 30.2\u00b0(0.13), 35.3\u00b0(0.62), 43.1\u00b0(0.91), 47.2\u00b0(0.18), 57.2\u00b0(0.15), 62.3\u00b0(0.29), 62.8\u00b0(0.26), 65.6\u00b0(0.14), 73.7\u00b0(0.05), 78.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47035", "output": "5.92 5.92 5.92\n60 60 60\nLi -0.000 -0.000 -0.000\nLi 0.255 0.255 0.255\nLi 0.624 0.624 0.624\nNi 0.615 0.134 0.615\nNi 0.615 0.615 0.134\nNi 0.134 0.615 0.615\nO 0.387 0.387 0.387\nF 0.859 0.383 0.383\nF 0.383 0.859 0.383\nF 0.383 0.383 0.859\nF 0.868 0.868 0.394\nF 0.868 0.394 0.868\nF 0.394 0.868 0.868\nF 0.867 0.867 0.867"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.55), 35.7\u00b0(0.35), 47.5\u00b0(1.0), 55.0\u00b0(0.46), 63.3\u00b0(0.05), 64.5\u00b0(0.06), 74.2\u00b0(0.06), 75.6\u00b0(0.23), 82.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20580", "output": "3.34 3.34 5.11\n90 90 120\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nS 0.333 0.667 0.750\nS 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrAu2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.35), 37.9\u00b0(1.0), 46.8\u00b0(0.1), 54.6\u00b0(0.16), 61.7\u00b0(0.13), 68.4\u00b0(0.36), 80.9\u00b0(0.1), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41170", "output": "4.75 4.75 4.75\n60 60 60\nMg 0.250 0.250 0.250\nZr 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNb2FeSe10.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.59), 16.5\u00b0(0.41), 17.6\u00b0(0.14), 19.0\u00b0(0.07), 31.8\u00b0(1.0), 34.2\u00b0(0.12), 35.5\u00b0(0.35), 36.5\u00b0(0.08), 37.9\u00b0(0.11), 38.6\u00b0(0.2), 40.5\u00b0(0.25), 42.0\u00b0(0.18), 43.0\u00b0(0.39), 44.0\u00b0(0.22), 46.2\u00b0(0.08), 46.6\u00b0(0.08), 51.7\u00b0(0.23), 53.3\u00b0(0.08), 58.0\u00b0(0.08), 64.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178262", "output": "3.53 9.36 10.21\n113 90 90\nTa 0.250 0.544 0.917\nNb 0.750 0.724 0.632\nNb 0.250 0.277 0.359\nFe 0.750 0.454 0.101\nSe 0.250 0.957 0.758\nSe 0.750 0.043 0.235\nSe 0.250 0.511 0.632\nSe 0.750 0.487 0.354\nSe 0.250 0.841 0.503\nSe 0.750 0.163 0.491\nSe 0.750 0.756 0.913\nSe 0.250 0.264 0.087\nSe 0.750 0.329 0.841\nSe 0.250 0.652 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeNb.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.29), 23.3\u00b0(0.3), 33.2\u00b0(1.0), 39.2\u00b0(0.17), 41.0\u00b0(0.09), 47.7\u00b0(0.18), 52.3\u00b0(0.07), 53.8\u00b0(0.12), 59.4\u00b0(0.35), 69.8\u00b0(0.1), 73.5\u00b0(0.05), 79.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74757", "output": "5.39 5.39 5.39\n119 119 90\nK 0.000 0.000 0.000\nK 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nNb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPd3.\nThe XRD pattern shows main peaks at: 39.3\u00b0(1.0), 44.9\u00b0(0.16), 46.1\u00b0(0.31), 66.3\u00b0(0.21), 67.3\u00b0(0.1), 79.0\u00b0(0.12), 80.8\u00b0(0.24), 84.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20093", "output": "3.94 3.94 4.91\n113 113 90\nNb 0.000 0.000 0.000\nPd 0.500 0.500 0.000\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAs2O6.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.6), 20.9\u00b0(0.15), 27.3\u00b0(1.0), 35.3\u00b0(0.07), 36.6\u00b0(0.31), 40.8\u00b0(0.33), 46.2\u00b0(0.18), 51.7\u00b0(0.58), 58.6\u00b0(0.09), 60.3\u00b0(0.19), 65.8\u00b0(0.17), 67.1\u00b0(0.1), 68.7\u00b0(0.07), 71.1\u00b0(0.08), 76.9\u00b0(0.07), 82.7\u00b0(0.07), 84.2\u00b0(0.08), 86.1\u00b0(0.09), 88.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62464", "output": "4.92 4.92 5.09\n90 90 120\nCa 0.000 0.000 0.000\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500\nO 0.377 0.000 0.294\nO 0.000 0.377 0.294\nO 0.623 0.623 0.294\nO -0.000 0.623 0.706\nO 0.623 -0.000 0.706\nO 0.377 0.377 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCoO5.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.22), 14.6\u00b0(0.09), 15.9\u00b0(0.06), 18.8\u00b0(1.0), 21.7\u00b0(0.05), 36.9\u00b0(0.22), 44.5\u00b0(0.53), 45.5\u00b0(0.24), 49.3\u00b0(0.07), 58.6\u00b0(0.09), 65.6\u00b0(0.15), 83.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133004", "output": "2.85 6.33 9.58\n79 90 76\nLi 0.885 0.231 0.683\nLi 0.106 0.787 0.319\nLi 0.508 0.984 0.498\nLi 0.705 0.590 0.112\nLi 0.296 0.408 0.890\nLi 0.199 0.603 0.589\nMn 0.998 0.004 0.002\nMn 0.603 0.793 0.794\nCo 0.799 0.402 0.404\nCo 0.402 0.196 0.202\nO 0.139 0.721 0.942\nO 0.456 0.087 0.866\nO 0.657 0.685 0.446\nO 0.051 0.897 0.670\nO 0.263 0.474 0.261\nO 0.859 0.281 0.063\nO 0.348 0.304 0.531\nO 0.544 0.913 0.137\nO 0.940 0.120 0.335\nO 0.740 0.520 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCd2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.05), 33.9\u00b0(1.0), 36.5\u00b0(0.82), 50.6\u00b0(0.29), 54.4\u00b0(0.08), 64.0\u00b0(0.31), 65.7\u00b0(0.14), 67.3\u00b0(0.26), 77.5\u00b0(0.08), 87.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16472", "output": "4.92 4.92 3.37\n90 90 120\nEr 0.000 0.000 0.000\nCd 0.333 0.667 0.500\nCd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: I3Cl.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.56), 18.9\u00b0(0.14), 21.8\u00b0(0.4), 23.3\u00b0(0.26), 24.1\u00b0(1.0), 24.8\u00b0(0.19), 29.7\u00b0(0.12), 31.4\u00b0(0.51), 32.0\u00b0(0.75), 33.6\u00b0(0.42), 42.5\u00b0(0.21), 42.9\u00b0(0.21), 46.6\u00b0(0.16), 46.9\u00b0(0.15), 48.0\u00b0(0.15), 48.4\u00b0(0.13), 48.7\u00b0(0.14), 49.4\u00b0(0.13), 50.0\u00b0(0.18), 51.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121120", "output": "6.08 4.32 8.59\n48 102 100\nI -0.018 0.977 0.042\nI 0.579 0.331 0.256\nI 0.340 0.545 0.840\nCl 0.759 0.166 0.594"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2TiAl.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.42), 29.6\u00b0(0.35), 36.8\u00b0(1.0), 42.4\u00b0(0.34), 43.4\u00b0(0.14), 47.9\u00b0(0.2), 53.4\u00b0(0.15), 61.5\u00b0(0.11), 62.3\u00b0(0.2), 65.9\u00b0(0.08), 69.8\u00b0(0.07), 73.9\u00b0(0.26), 75.2\u00b0(0.12), 78.2\u00b0(0.1), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190919", "output": "4.17 4.26 4.26\n90 90 90\nHf -0.000 -0.000 0.500\nHf -0.000 0.500 0.000\nAl 0.500 0.500 0.500\nTi 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBe2Cu.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.7), 29.4\u00b0(0.91), 39.4\u00b0(1.0), 42.1\u00b0(0.42), 49.9\u00b0(0.43), 52.8\u00b0(0.09), 61.0\u00b0(0.15), 61.6\u00b0(0.26), 67.3\u00b0(0.17), 69.1\u00b0(0.14), 69.7\u00b0(0.15), 75.1\u00b0(0.28), 84.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70344", "output": "3.04 3.04 6.94\n90 90 90\nSr 0.500 0.500 0.500\nBe 0.000 0.000 0.844\nBe 0.000 0.000 0.156\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 37.4\u00b0(0.59), 46.2\u00b0(0.16), 53.9\u00b0(0.13), 60.9\u00b0(0.31), 67.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139261", "output": "3.40 3.40 4.81\n90 134 89\nAl 0.029 0.937 0.975\nH 0.029 0.437 0.975\nH 0.529 0.937 0.475\nH 0.529 0.937 0.975"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeCl.\nThe XRD pattern shows main peaks at: 22.7\u00b0(1.0), 30.0\u00b0(0.41), 38.0\u00b0(0.49), 39.9\u00b0(0.48), 46.5\u00b0(0.11), 50.8\u00b0(0.43), 56.3\u00b0(0.13), 67.3\u00b0(0.07), 71.2\u00b0(0.11), 72.5\u00b0(0.07), 76.7\u00b0(0.13), 80.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138119", "output": "4.51 4.51 2.98\n90 90 120\nLi 0.667 0.333 0.000\nBe 0.000 0.000 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAg2Sn.\nThe XRD pattern shows main peaks at: 35.0\u00b0(1.0), 50.4\u00b0(0.2), 62.9\u00b0(0.38), 74.1\u00b0(0.11), 84.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182718", "output": "5.12 5.12 5.12\n60 60 60\nLa -0.000 0.000 -0.000\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBAs.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.4), 28.5\u00b0(1.0), 40.8\u00b0(0.97), 48.3\u00b0(0.22), 50.6\u00b0(0.3), 59.1\u00b0(0.17), 65.0\u00b0(0.1), 66.9\u00b0(0.41), 74.3\u00b0(0.34), 79.7\u00b0(0.07), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75823", "output": "4.42 4.42 4.42\n60 60 60\nTl 0.000 0.000 0.000\nB 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2TlCuO5.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.13), 19.7\u00b0(0.09), 23.9\u00b0(0.09), 25.9\u00b0(0.3), 29.7\u00b0(0.1), 31.1\u00b0(1.0), 34.1\u00b0(0.63), 35.5\u00b0(0.1), 39.9\u00b0(0.2), 45.8\u00b0(0.21), 49.0\u00b0(0.27), 53.5\u00b0(0.23), 56.2\u00b0(0.08), 56.6\u00b0(0.12), 59.2\u00b0(0.35), 64.9\u00b0(0.16), 71.7\u00b0(0.08), 78.1\u00b0(0.1), 81.9\u00b0(0.1), 85.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164626", "output": "3.72 3.72 9.03\n90 90 90\nSr 0.500 0.500 0.287\nSr 0.500 0.500 0.713\nTl -0.000 0.000 0.000\nCu 0.000 0.000 0.500\nO 0.000 0.000 0.234\nO -0.000 -0.000 0.766\nO -0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVTcMo.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.17), 41.4\u00b0(1.0), 60.1\u00b0(0.16), 75.6\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187388", "output": "4.36 4.36 4.36\n60 60 60\nMo -0.000 -0.000 0.000\nTi 0.750 0.750 0.750\nTc 0.500 0.500 0.500\nV 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoTe.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.49), 32.7\u00b0(1.0), 38.5\u00b0(0.28), 46.9\u00b0(0.18), 51.4\u00b0(0.11), 58.3\u00b0(0.39), 62.2\u00b0(0.09), 68.4\u00b0(0.11), 72.1\u00b0(0.08), 77.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66311", "output": "5.48 5.48 5.48\n60 60 60\nBa 0.750 0.750 0.750\nCo 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmBi5.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 39.0\u00b0(0.75), 48.2\u00b0(0.22), 56.3\u00b0(0.14), 63.6\u00b0(0.19), 70.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123833", "output": "4.62 4.62 11.32\n90 90 120\nPm 0.000 0.000 0.250\nBi 0.667 0.333 0.085\nBi 0.667 0.333 0.583\nBi 0.333 0.667 0.415\nBi 0.333 0.667 0.917\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4GeS8.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.33), 18.3\u00b0(0.48), 26.0\u00b0(0.34), 30.6\u00b0(0.97), 32.0\u00b0(0.2), 37.1\u00b0(0.87), 40.6\u00b0(0.05), 48.9\u00b0(0.61), 53.5\u00b0(1.0), 79.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164875", "output": "6.85 6.85 6.85\n60 60 60\nV 0.398 0.808 0.397\nV 0.398 0.397 0.808\nV 0.808 0.397 0.397\nV 0.398 0.397 0.397\nGe 0.001 0.999 0.999\nS 0.630 0.629 0.629\nS 0.111 0.629 0.629\nS 0.137 0.136 0.136\nS 0.591 0.136 0.136\nS 0.630 0.629 0.110\nS 0.630 0.110 0.629\nS 0.137 0.136 0.590\nS 0.137 0.590 0.136"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbIn.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 31.8\u00b0(0.37), 34.7\u00b0(0.14), 45.6\u00b0(0.13), 47.7\u00b0(0.22), 54.5\u00b0(0.31), 58.4\u00b0(0.14), 73.7\u00b0(0.06), 75.5\u00b0(0.06), 77.0\u00b0(0.12), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129526", "output": "3.98 3.98 5.18\n90 90 90\nRb 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Co17.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.34), 32.0\u00b0(0.1), 37.3\u00b0(0.39), 38.7\u00b0(0.34), 43.3\u00b0(0.7), 43.7\u00b0(1.0), 44.8\u00b0(0.4), 49.1\u00b0(0.25), 79.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9148", "output": "6.30 6.30 6.30\n83 83 83\nNd 0.655 0.655 0.655\nNd 0.345 0.345 0.345\nCo 0.343 0.343 0.852\nCo 0.343 0.852 0.343\nCo 0.852 0.343 0.343\nCo 0.148 0.657 0.657\nCo 0.657 0.657 0.148\nCo 0.657 0.148 0.657\nCo 0.285 0.000 0.715\nCo 0.096 0.096 0.096\nCo 0.715 -0.000 0.285\nCo 0.000 0.285 0.715\nCo 0.285 0.715 0.000\nCo -0.000 0.500 0.000\nCo 0.500 -0.000 0.000\nCo -0.000 0.000 0.500\nCo 0.904 0.904 0.904\nCo 0.715 0.285 -0.000\nCo -0.000 0.715 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3AsN.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.19), 32.7\u00b0(1.0), 35.4\u00b0(0.05), 38.0\u00b0(0.47), 46.9\u00b0(0.12), 54.7\u00b0(0.28), 65.3\u00b0(0.16), 68.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19104", "output": "6.70 6.70 9.51\n90 90 90\nCa 0.040 0.494 0.250\nCa 0.717 0.283 0.479\nCa 0.783 0.783 0.021\nCa 0.283 0.717 0.979\nCa 0.283 0.717 0.521\nCa 0.217 0.217 0.979\nCa 0.217 0.217 0.521\nCa 0.717 0.283 0.021\nCa 0.960 0.506 0.750\nCa 0.540 0.006 0.750\nCa 0.460 0.994 0.250\nCa 0.783 0.783 0.479\nAs 0.002 0.983 0.750\nAs 0.498 0.483 0.750\nAs 0.502 0.517 0.250\nAs 0.998 0.017 0.250\nN 0.000 0.500 0.500\nN 0.500 0.000 0.500\nN 0.000 0.500 0.000\nN 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeZnIn.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.06), 24.8\u00b0(0.06), 32.9\u00b0(1.0), 37.7\u00b0(0.72), 50.3\u00b0(0.1), 50.9\u00b0(0.3), 64.6\u00b0(0.26), 65.0\u00b0(0.27), 68.1\u00b0(0.12), 80.6\u00b0(0.07), 89.3\u00b0(0.12), 89.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36105", "output": "4.77 4.77 7.25\n90 90 119\nCe 0.000 0.000 0.000\nCe 0.000 0.000 0.500\nZn 0.333 0.667 0.750\nZn 0.667 0.333 0.250\nIn 0.333 0.667 0.250\nIn 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmGePd2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.06), 37.7\u00b0(1.0), 54.4\u00b0(0.17), 68.1\u00b0(0.35), 80.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102547", "output": "4.77 4.77 4.77\n60 60 60\nPm 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPd2Pt.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.23), 32.1\u00b0(0.19), 39.8\u00b0(1.0), 45.6\u00b0(0.19), 46.6\u00b0(0.32), 51.6\u00b0(0.05), 57.7\u00b0(0.08), 67.2\u00b0(0.23), 68.0\u00b0(0.1), 80.3\u00b0(0.14), 81.7\u00b0(0.27), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189368", "output": "3.98 3.90 3.90\n90 90 90\nPd 0.500 -0.000 0.500\nPd 0.500 0.500 -0.000\nPt 0.000 0.500 0.500\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTi2.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.09), 37.4\u00b0(0.87), 38.7\u00b0(1.0), 49.6\u00b0(0.11), 54.9\u00b0(0.28), 61.8\u00b0(0.07), 69.2\u00b0(0.24), 70.0\u00b0(0.13), 75.4\u00b0(0.21), 83.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128777", "output": "4.65 4.65 3.00\n90 90 119\nSc 0.000 0.000 0.000\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2AgO2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 22.8\u00b0(0.47), 24.7\u00b0(0.67), 29.7\u00b0(0.21), 31.0\u00b0(0.38), 32.6\u00b0(0.88), 35.2\u00b0(0.8), 42.4\u00b0(0.26), 44.6\u00b0(0.65), 45.7\u00b0(0.23), 46.6\u00b0(0.53), 49.6\u00b0(0.16), 50.7\u00b0(0.26), 56.3\u00b0(0.24), 61.6\u00b0(0.27), 64.7\u00b0(0.1), 65.7\u00b0(0.09), 68.2\u00b0(0.2), 72.8\u00b0(0.15), 75.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159997", "output": "3.27 4.32 5.67\n77 90 112\nNa 0.169 0.339 0.331\nNa 0.831 0.661 0.669\nAg 0.500 -0.000 -0.000\nO 0.891 0.783 0.244\nO 0.109 0.217 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Au.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.09), 23.3\u00b0(0.12), 28.5\u00b0(0.53), 30.0\u00b0(0.23), 30.9\u00b0(0.32), 31.5\u00b0(1.0), 33.6\u00b0(0.7), 35.3\u00b0(0.58), 38.2\u00b0(0.15), 41.8\u00b0(0.33), 47.6\u00b0(0.21), 53.0\u00b0(0.13), 55.6\u00b0(0.16), 57.2\u00b0(0.13), 60.9\u00b0(0.15), 62.2\u00b0(0.16), 65.1\u00b0(0.11), 67.0\u00b0(0.14), 67.8\u00b0(0.1), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20796", "output": "5.09 7.35 9.41\n90 90 90\nPr 0.250 0.993 0.324\nPr 0.750 0.007 0.676\nPr 0.250 0.493 0.176\nPr 0.750 0.507 0.824\nPr 0.750 0.152 0.086\nPr 0.250 0.848 0.914\nPr 0.750 0.652 0.414\nPr 0.250 0.348 0.586\nAu 0.250 0.759 0.597\nAu 0.750 0.241 0.403\nAu 0.250 0.259 0.903\nAu 0.750 0.741 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(1.0), 37.7\u00b0(0.4), 39.4\u00b0(0.13), 45.9\u00b0(0.48), 50.3\u00b0(0.09), 60.8\u00b0(0.14), 66.9\u00b0(0.26), 84.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140967", "output": "5.60 5.60 5.60\n60 60 60\nNi 0.125 0.125 0.125\nNi 0.125 0.125 0.625\nNi 0.125 0.625 0.125\nNi 0.625 0.125 0.125\nO 0.914 0.362 0.362\nO 0.362 0.362 0.362\nO 0.336 0.888 0.888\nO 0.888 0.888 0.336\nO 0.888 0.888 0.888\nO 0.888 0.336 0.888\nO 0.362 0.362 0.914\nO 0.362 0.914 0.362"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Rh.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.11), 29.9\u00b0(0.39), 30.9\u00b0(1.0), 32.0\u00b0(0.69), 33.4\u00b0(0.47), 34.0\u00b0(0.54), 35.9\u00b0(0.29), 37.3\u00b0(0.27), 38.8\u00b0(0.12), 40.0\u00b0(0.23), 41.2\u00b0(0.11), 48.4\u00b0(0.22), 52.7\u00b0(0.18), 53.0\u00b0(0.18), 55.6\u00b0(0.38), 56.9\u00b0(0.2), 57.8\u00b0(0.14), 58.6\u00b0(0.13), 59.3\u00b0(0.12), 77.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112991", "output": "6.38 7.22 9.72\n90 90 90\nSm 0.332 0.678 0.064\nSm 0.168 0.178 0.436\nSm 0.668 0.322 0.564\nSm 0.832 0.822 0.936\nSm 0.668 0.322 0.936\nSm 0.832 0.822 0.564\nSm 0.332 0.678 0.436\nSm 0.168 0.178 0.064\nSm 0.857 0.534 0.250\nSm 0.643 0.034 0.250\nSm 0.143 0.466 0.750\nSm 0.357 0.966 0.750\nRh 0.066 0.881 0.250\nRh 0.434 0.381 0.250\nRh 0.934 0.119 0.750\nRh 0.566 0.619 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnCl.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.31), 24.6\u00b0(0.5), 30.1\u00b0(1.0), 39.3\u00b0(0.94), 50.5\u00b0(0.07), 53.5\u00b0(0.25), 59.9\u00b0(0.33), 62.6\u00b0(0.11), 68.4\u00b0(0.18), 76.7\u00b0(0.13), 84.5\u00b0(0.1), 86.9\u00b0(0.1), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117566", "output": "5.93 5.93 3.61\n90 90 120\nBa 0.000 0.000 0.000\nSn 0.667 0.333 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnTc.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.54), 28.7\u00b0(0.29), 38.7\u00b0(0.23), 41.4\u00b0(1.0), 43.7\u00b0(0.22), 48.9\u00b0(0.54), 59.8\u00b0(0.15), 70.1\u00b0(0.15), 73.3\u00b0(0.2), 77.4\u00b0(0.1), 84.8\u00b0(0.13), 86.3\u00b0(0.17), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70452", "output": "2.69 2.69 6.21\n90 90 120\nBe 0.000 0.000 0.006\nZn 0.333 0.667 0.681\nTc 0.667 0.333 0.313"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSe2.\nThe XRD pattern shows main peaks at: 6.4\u00b0(0.5), 12.8\u00b0(0.52), 29.9\u00b0(0.37), 32.7\u00b0(0.13), 35.8\u00b0(1.0), 44.6\u00b0(0.45), 53.1\u00b0(0.29), 54.9\u00b0(0.08), 65.7\u00b0(0.16), 71.8\u00b0(0.07), 89.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28418", "output": "3.45 3.45 13.87\n90 90 119\nTe 0.666 0.333 0.916\nTe 0.667 0.333 0.186\nMo 0.667 0.333 0.551\nW 0.333 0.667 0.051\nSe 0.334 0.667 0.669\nSe 0.333 0.667 0.433"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5Ru2.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.45), 30.9\u00b0(0.87), 31.9\u00b0(0.85), 32.1\u00b0(1.0), 33.2\u00b0(0.28), 33.6\u00b0(0.46), 35.3\u00b0(0.42), 35.9\u00b0(0.48), 36.3\u00b0(0.36), 36.7\u00b0(0.27), 37.9\u00b0(0.39), 38.7\u00b0(0.2), 40.2\u00b0(0.5), 47.7\u00b0(0.24), 52.8\u00b0(0.33), 53.2\u00b0(0.23), 55.9\u00b0(0.19), 57.1\u00b0(0.22), 58.2\u00b0(0.32), 59.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152726", "output": "8.43 8.43 7.21\n83 83 44\nDy 0.208 0.978 0.584\nDy 0.022 0.792 0.916\nDy 0.792 0.022 0.416\nDy 0.978 0.208 0.084\nDy 0.795 0.640 0.688\nDy 0.360 0.205 0.812\nDy 0.205 0.360 0.312\nDy 0.640 0.795 0.188\nDy 0.579 0.421 0.750\nDy 0.421 0.579 0.250\nRu 0.397 0.824 0.925\nRu 0.176 0.603 0.575\nRu 0.603 0.176 0.075\nRu 0.824 0.397 0.425"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTc2Mo.\nThe XRD pattern shows main peaks at: 39.9\u00b0(1.0), 57.7\u00b0(0.16), 72.5\u00b0(0.34), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193390", "output": "4.52 4.52 4.52\n60 60 60\nMo 0.250 0.250 0.250\nTc -0.000 0.000 -0.000\nTc 0.500 0.500 0.500\nZr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGeRu2.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.06), 29.6\u00b0(0.15), 42.4\u00b0(1.0), 61.5\u00b0(0.16), 77.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40609", "output": "4.27 4.27 4.27\n60 60 60\nAl 0.250 0.250 0.250\nGe 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4H4PdPt.\nThe XRD pattern shows main peaks at: 8.0\u00b0(0.33), 16.0\u00b0(0.95), 26.1\u00b0(0.84), 29.7\u00b0(0.07), 32.3\u00b0(0.09), 34.9\u00b0(1.0), 35.4\u00b0(0.54), 39.1\u00b0(0.43), 48.2\u00b0(0.32), 48.7\u00b0(0.12), 51.0\u00b0(0.2), 53.8\u00b0(0.17), 58.2\u00b0(0.2), 61.6\u00b0(0.06), 63.3\u00b0(0.34), 72.8\u00b0(0.19), 75.0\u00b0(0.06), 77.3\u00b0(0.06), 85.8\u00b0(0.08), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170499", "output": "3.58 3.58 11.10\n90 90 90\nNa 0.500 0.500 0.141\nNa -0.000 -0.000 0.636\nNa 0.000 0.000 0.364\nNa 0.500 0.500 0.859\nH 0.500 0.500 0.349\nH -0.000 -0.000 0.847\nH 0.000 0.000 0.153\nH 0.500 0.500 0.651\nPd -0.000 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbOsO3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.27), 31.9\u00b0(1.0), 45.7\u00b0(0.3), 51.4\u00b0(0.11), 56.8\u00b0(0.41), 66.6\u00b0(0.19), 75.7\u00b0(0.19), 84.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35638", "output": "3.97 3.97 3.97\n90 89 90\nRb 0.000 0.988 0.002\nOs 0.500 0.488 0.502\nO -0.000 0.488 0.502\nO 0.500 0.988 0.502\nO 0.500 0.488 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoS2.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.18), 20.0\u00b0(0.13), 21.9\u00b0(0.37), 28.1\u00b0(0.34), 29.4\u00b0(0.94), 30.3\u00b0(0.37), 32.8\u00b0(1.0), 33.1\u00b0(0.72), 36.2\u00b0(0.33), 39.6\u00b0(0.48), 43.2\u00b0(0.35), 46.4\u00b0(0.12), 50.6\u00b0(0.18), 52.5\u00b0(0.38), 53.6\u00b0(0.15), 55.4\u00b0(0.31), 57.6\u00b0(0.19), 60.0\u00b0(0.27), 67.5\u00b0(0.13), 68.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150054", "output": "9.11 9.11 4.55\n90 90 153\nBa 0.399 0.101 0.250\nBa 0.601 0.899 0.750\nCo 0.206 0.294 0.250\nCo 0.794 0.706 0.750\nS 0.078 0.422 0.250\nS 0.922 0.578 0.750\nS 0.245 0.255 0.750\nS 0.755 0.745 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCuO.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.06), 28.8\u00b0(0.21), 36.1\u00b0(1.0), 43.4\u00b0(0.16), 51.0\u00b0(0.28), 52.9\u00b0(0.08), 64.1\u00b0(0.16), 69.2\u00b0(0.2), 74.9\u00b0(0.1), 86.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183002", "output": "3.58 3.58 4.17\n90 90 120\nZr 0.667 0.333 0.500\nCu -0.000 0.000 0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNi2As2O8.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.1), 21.9\u00b0(0.4), 22.7\u00b0(0.06), 28.0\u00b0(1.0), 33.8\u00b0(0.61), 34.4\u00b0(0.08), 35.9\u00b0(0.87), 42.9\u00b0(0.17), 46.1\u00b0(0.25), 50.1\u00b0(0.19), 60.0\u00b0(0.38), 63.2\u00b0(0.19), 64.5\u00b0(0.26), 76.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12239", "output": "8.34 8.34 8.34\n34 34 34\nBa 0.000 0.000 0.000\nNi 0.831 0.831 0.831\nNi 0.169 0.169 0.169\nAs 0.574 0.574 0.574\nAs 0.426 0.426 0.426\nO 0.881 0.212 0.561\nO 0.212 0.561 0.881\nO 0.561 0.881 0.212\nO 0.119 0.788 0.439\nO 0.788 0.439 0.119\nO 0.354 0.354 0.354\nO 0.646 0.646 0.646\nO 0.439 0.119 0.788"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMgSn.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.22), 22.0\u00b0(0.45), 25.8\u00b0(0.09), 28.1\u00b0(1.0), 30.2\u00b0(0.34), 33.3\u00b0(0.25), 34.2\u00b0(0.33), 36.0\u00b0(0.87), 40.1\u00b0(0.56), 44.1\u00b0(0.27), 46.2\u00b0(0.25), 53.1\u00b0(0.27), 53.7\u00b0(0.18), 55.1\u00b0(0.17), 58.0\u00b0(0.18), 62.9\u00b0(0.1), 65.7\u00b0(0.19), 68.6\u00b0(0.12), 70.2\u00b0(0.28), 75.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149455", "output": "8.68 8.68 8.68\n149 149 42\nNd 0.335 0.335 0.000\nNd 0.665 0.665 -0.000\nMg 0.000 0.500 0.500\nMg 0.500 0.000 0.500\nSn 0.134 0.134 -0.000\nSn 0.866 0.866 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4RePt.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.36), 31.7\u00b0(1.0), 33.1\u00b0(0.27), 47.6\u00b0(0.16), 50.7\u00b0(0.32), 55.5\u00b0(0.3), 62.8\u00b0(0.07), 65.3\u00b0(0.11), 66.2\u00b0(0.12), 76.1\u00b0(0.08), 78.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66161", "output": "6.62 6.62 6.62\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nRe 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnN.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.09), 30.8\u00b0(1.0), 31.5\u00b0(0.25), 32.8\u00b0(0.28), 35.7\u00b0(0.06), 42.1\u00b0(0.17), 46.1\u00b0(0.17), 52.9\u00b0(0.09), 53.5\u00b0(0.11), 54.4\u00b0(0.13), 55.7\u00b0(0.14), 57.3\u00b0(0.22), 63.6\u00b0(0.08), 64.2\u00b0(0.13), 70.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17338", "output": "3.56 3.56 5.47\n89 89 74\nSn 0.587 0.587 0.952\nSn 0.166 0.166 0.452\nN 0.543 0.543 0.548\nN 0.210 0.210 0.048"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Sc2Cu2S2O5.\nThe XRD pattern shows main peaks at: 6.8\u00b0(0.1), 22.0\u00b0(0.1), 27.5\u00b0(0.09), 30.9\u00b0(0.21), 31.7\u00b0(0.2), 32.6\u00b0(1.0), 33.9\u00b0(0.16), 37.4\u00b0(0.62), 44.3\u00b0(0.53), 56.0\u00b0(0.38), 64.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11411", "output": "4.09 4.09 13.29\n98 98 90\nSr 0.500 0.500 0.000\nSr 0.645 0.645 0.289\nSr 0.355 0.355 0.711\nSc 0.923 0.923 0.847\nSc 0.077 0.077 0.153\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nS 0.802 0.802 0.604\nS 0.198 0.198 0.396\nO 0.000 0.000 0.000\nO 0.413 0.913 0.827\nO 0.913 0.413 0.827\nO 0.087 0.587 0.173\nO 0.587 0.087 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2TiN3.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.54), 30.5\u00b0(0.22), 34.0\u00b0(1.0), 36.4\u00b0(0.49), 46.3\u00b0(0.56), 50.7\u00b0(0.3), 53.1\u00b0(0.08), 60.9\u00b0(0.2), 62.5\u00b0(0.22), 63.5\u00b0(0.07), 69.7\u00b0(0.18), 71.7\u00b0(0.14), 74.0\u00b0(0.22), 79.8\u00b0(0.09), 83.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35083", "output": "5.27 5.27 2.93\n90 90 120\nTa 0.667 0.333 0.500\nTa 0.333 0.667 0.500\nTi 0.000 0.000 0.000\nN 0.500 0.500 0.000\nN 0.000 0.500 0.000\nN 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAs4Rh6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.15), 33.7\u00b0(0.23), 36.7\u00b0(1.0), 37.6\u00b0(0.32), 42.9\u00b0(0.17), 44.5\u00b0(0.63), 46.9\u00b0(0.28), 49.2\u00b0(0.12), 49.9\u00b0(0.29), 61.6\u00b0(0.15), 65.4\u00b0(0.09), 69.1\u00b0(0.08), 70.9\u00b0(0.2), 79.7\u00b0(0.18), 80.2\u00b0(0.1), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22237", "output": "7.31 7.31 3.88\n90 90 119\nSr 0.000 0.000 0.000\nAs 0.381 0.190 0.500\nAs 0.810 0.619 0.500\nAs 0.333 0.667 0.000\nAs 0.810 0.190 0.500\nRh 0.202 0.798 0.500\nRh 0.596 0.798 0.500\nRh 0.930 0.465 0.000\nRh 0.535 0.070 0.000\nRh 0.535 0.465 0.000\nRh 0.202 0.404 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni5Ge3.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.12), 32.2\u00b0(0.12), 33.1\u00b0(0.12), 35.8\u00b0(0.09), 41.6\u00b0(0.07), 45.2\u00b0(0.94), 47.0\u00b0(1.0), 67.0\u00b0(0.12), 67.4\u00b0(0.24), 75.9\u00b0(0.11), 86.2\u00b0(0.17), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153855", "output": "6.34 6.34 6.32\n63 63 63\nNi 0.102 0.751 0.397\nNi 0.249 0.898 0.603\nNi 0.733 0.414 0.103\nNi 0.586 0.267 0.897\nNi 0.417 0.083 0.750\nNi 0.917 0.583 0.250\nNi 0.831 0.825 0.835\nNi 0.175 0.169 0.165\nNi 0.004 0.340 0.665\nNi 0.660 0.996 0.335\nGe 0.026 0.974 -0.000\nGe 0.634 0.668 0.704\nGe 0.332 0.366 0.296\nGe 0.809 0.191 0.500\nGe 0.201 0.498 0.796\nGe 0.502 0.799 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb.\nThe XRD pattern shows main peaks at: 22.0\u00b0(1.0), 25.5\u00b0(0.48), 36.3\u00b0(0.39), 42.9\u00b0(0.47), 44.9\u00b0(0.14), 52.3\u00b0(0.06), 57.4\u00b0(0.17), 59.1\u00b0(0.14), 65.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25139", "output": "8.56 8.56 9.90\n90 90 109\nRb 0.250 0.750 0.000\nRb 0.250 0.750 0.500\nRb 0.750 0.250 0.000\nRb 0.750 0.250 0.500\nRb 0.251 0.251 0.249\nRb 0.249 0.249 0.749\nRb 0.751 0.751 0.251\nRb 0.749 0.749 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLaCuRuO6.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.06), 24.9\u00b0(0.08), 30.9\u00b0(0.22), 32.1\u00b0(1.0), 44.9\u00b0(0.25), 47.1\u00b0(0.15), 51.5\u00b0(0.08), 55.8\u00b0(0.12), 56.8\u00b0(0.23), 57.4\u00b0(0.09), 57.9\u00b0(0.1), 67.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168407", "output": "5.78 5.63 7.72\n90 90 90\nSr 0.037 0.005 0.251\nSr 0.463 0.505 0.751\nLa 0.559 0.490 0.253\nLa 0.941 0.990 0.753\nCu 0.483 0.998 0.002\nCu 0.017 0.498 0.502\nRu 0.491 0.999 0.500\nRu 0.009 0.499 0.000\nO 0.020 0.412 0.752\nO 0.208 0.816 0.543\nO 0.193 0.787 0.956\nO 0.292 0.316 0.043\nO 0.307 0.287 0.456\nO 0.480 0.912 0.252\nO 0.522 0.066 0.749\nO 0.698 0.725 0.534\nO 0.734 0.703 0.960\nO 0.802 0.225 0.034\nO 0.766 0.203 0.460\nO 0.978 0.566 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuMgH4.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.18), 21.5\u00b0(0.71), 25.4\u00b0(0.12), 28.7\u00b0(0.14), 30.2\u00b0(1.0), 32.6\u00b0(0.55), 33.1\u00b0(0.41), 43.9\u00b0(0.12), 46.7\u00b0(0.37), 47.2\u00b0(0.23), 49.9\u00b0(0.09), 51.9\u00b0(0.08), 54.9\u00b0(0.13), 56.5\u00b0(0.16), 60.3\u00b0(0.08), 61.1\u00b0(0.13), 68.5\u00b0(0.14), 77.5\u00b0(0.08), 81.1\u00b0(0.08), 82.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85685", "output": "6.48 6.48 5.51\n90 90 32\nEu 0.838 0.838 0.765\nEu 0.162 0.162 0.265\nMg 0.578 0.578 0.714\nMg 0.422 0.422 0.214\nH 0.673 0.673 -0.005\nH 0.327 0.327 0.495\nH 0.705 0.705 0.502\nH 0.295 0.295 0.002\nH 0.980 0.980 0.091\nH 0.020 0.020 0.591\nH 0.442 0.442 0.834\nH 0.558 0.558 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBeNb2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.14), 22.6\u00b0(0.17), 30.3\u00b0(0.16), 32.1\u00b0(0.08), 38.1\u00b0(1.0), 40.4\u00b0(0.21), 46.1\u00b0(0.27), 46.8\u00b0(0.05), 56.1\u00b0(0.06), 62.9\u00b0(0.23), 67.2\u00b0(0.09), 72.0\u00b0(0.14), 79.9\u00b0(0.23), 81.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72442", "output": "3.94 3.94 4.46\n90 90 90\nZr 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nNb 0.000 0.500 0.000\nNb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaN.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.44), 34.2\u00b0(0.36), 36.6\u00b0(1.0), 47.7\u00b0(0.21), 57.4\u00b0(0.3), 62.8\u00b0(0.31), 68.5\u00b0(0.25), 70.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30", "output": "3.21 3.21 5.24\n90 90 120\nGa 0.333 0.667 0.501\nGa 0.667 0.333 0.001\nN 0.333 0.667 0.124\nN 0.667 0.333 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 28.4\u00b0(0.91), 29.4\u00b0(1.0), 37.5\u00b0(0.19), 41.4\u00b0(0.35), 46.4\u00b0(0.1), 51.6\u00b0(0.37), 52.2\u00b0(0.21), 55.9\u00b0(0.33), 61.1\u00b0(0.13), 68.7\u00b0(0.15), 72.4\u00b0(0.15), 80.0\u00b0(0.11), 84.0\u00b0(0.09), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148825", "output": "6.07 6.07 7.82\n90 90 120\nRb 0.000 0.000 0.000\nRb 0.000 0.000 0.500\nRb 0.667 0.333 0.750\nRb 0.333 0.667 0.250\nTe 0.667 0.333 0.250\nTe 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2YHgI6.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.51), 20.4\u00b0(0.1), 25.1\u00b0(0.57), 29.1\u00b0(1.0), 32.6\u00b0(0.28), 41.6\u00b0(0.76), 49.2\u00b0(0.21), 51.5\u00b0(0.27), 60.2\u00b0(0.12), 68.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102903", "output": "8.69 8.69 8.69\n60 60 59\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nY 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nI 0.756 0.244 0.244\nI 0.244 0.244 0.756\nI 0.244 0.756 0.756\nI 0.244 0.756 0.244\nI 0.756 0.244 0.756\nI 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBe2Pb.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.26), 22.2\u00b0(0.72), 29.3\u00b0(0.69), 30.4\u00b0(0.22), 37.0\u00b0(1.0), 41.8\u00b0(0.32), 45.2\u00b0(0.14), 47.1\u00b0(0.07), 47.8\u00b0(0.37), 52.6\u00b0(0.11), 54.8\u00b0(0.26), 60.7\u00b0(0.11), 63.3\u00b0(0.21), 65.4\u00b0(0.16), 68.8\u00b0(0.12), 73.2\u00b0(0.27), 78.0\u00b0(0.11), 78.8\u00b0(0.11), 85.4\u00b0(0.08), 86.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67837", "output": "4.32 4.32 4.01\n90 90 90\nY 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgU3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.27), 17.3\u00b0(0.21), 23.4\u00b0(0.24), 31.4\u00b0(0.1), 35.1\u00b0(0.96), 36.1\u00b0(0.88), 39.4\u00b0(1.0), 47.8\u00b0(0.08), 48.5\u00b0(0.07), 50.5\u00b0(0.3), 58.3\u00b0(0.22), 61.4\u00b0(0.09), 63.6\u00b0(0.17), 65.1\u00b0(0.09), 65.8\u00b0(0.24), 70.0\u00b0(0.24), 74.2\u00b0(0.06), 76.2\u00b0(0.12), 76.8\u00b0(0.26), 84.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123499", "output": "2.86 5.69 5.11\n90 90 90\nMg 0.000 0.145 0.750\nU 0.500 0.353 0.250\nU 0.500 0.646 0.750\nU 0.000 0.856 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGeSe.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.75), 24.5\u00b0(1.0), 25.1\u00b0(0.09), 28.4\u00b0(0.29), 32.4\u00b0(0.9), 41.0\u00b0(0.93), 43.7\u00b0(0.18), 49.3\u00b0(0.13), 50.2\u00b0(0.13), 50.7\u00b0(0.25), 52.4\u00b0(0.05), 55.7\u00b0(0.19), 57.8\u00b0(0.07), 61.0\u00b0(0.28), 65.1\u00b0(0.07), 67.8\u00b0(0.07), 68.7\u00b0(0.11), 73.3\u00b0(0.11), 86.6\u00b0(0.1), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115037", "output": "6.50 3.70 3.64\n90 90 106\nNa 0.412 0.084 0.000\nGe -0.201 -0.222 0.000\nSe 0.061 0.409 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF6.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.36), 21.9\u00b0(1.0), 27.5\u00b0(0.45), 34.4\u00b0(0.21), 36.4\u00b0(0.07), 41.5\u00b0(0.49), 44.2\u00b0(0.16), 45.5\u00b0(0.16), 50.1\u00b0(0.05), 54.7\u00b0(0.33), 56.9\u00b0(0.16), 58.1\u00b0(0.05), 61.0\u00b0(0.06), 68.2\u00b0(0.06), 69.4\u00b0(0.2), 70.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142623", "output": "4.58 4.58 8.80\n90 90 90\nLi 0.000 0.000 0.337\nLi 0.000 0.000 0.663\nLi 0.500 0.500 0.163\nLi 0.500 0.500 0.837\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nF 0.783 0.217 0.500\nF 0.717 0.717 0.000\nF 0.692 0.692 0.653\nF 0.692 0.692 0.347\nF 0.308 0.308 0.653\nF 0.217 0.783 0.500\nF 0.283 0.283 0.000\nF 0.808 0.192 0.153\nF 0.192 0.808 0.847\nF 0.192 0.808 0.153\nF 0.308 0.308 0.347\nF 0.808 0.192 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAgO.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.06), 18.7\u00b0(0.2), 21.4\u00b0(0.85), 28.6\u00b0(0.11), 29.8\u00b0(0.25), 34.4\u00b0(1.0), 38.0\u00b0(0.1), 38.9\u00b0(0.29), 39.4\u00b0(0.14), 40.4\u00b0(0.49), 49.8\u00b0(0.12), 52.2\u00b0(0.23), 55.5\u00b0(0.06), 57.3\u00b0(0.3), 58.5\u00b0(0.13), 67.6\u00b0(0.13), 69.6\u00b0(0.23), 72.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10017", "output": "4.63 7.09 7.09\n83 70 70\nNa 0.911 0.839 0.839\nNa 0.250 0.839 0.161\nNa 0.250 0.161 0.839\nNa 0.589 0.161 0.161\nAg 0.908 0.500 0.183\nAg 0.908 0.183 0.500\nAg 0.592 0.817 0.500\nAg 0.592 0.500 0.817\nO 0.440 0.810 0.810\nO 0.750 0.810 0.190\nO 0.750 0.190 0.810\nO 0.060 0.190 0.190"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAgF2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.14), 29.3\u00b0(0.05), 32.7\u00b0(0.28), 33.6\u00b0(1.0), 41.9\u00b0(0.57), 44.5\u00b0(0.41), 50.0\u00b0(0.08), 54.1\u00b0(0.25), 59.0\u00b0(0.09), 60.7\u00b0(0.18), 67.2\u00b0(0.12), 70.7\u00b0(0.11), 71.2\u00b0(0.22), 76.2\u00b0(0.11), 78.3\u00b0(0.14), 82.4\u00b0(0.07), 89.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119993", "output": "3.05 3.05 5.47\n90 90 90\nZn 0.500 0.500 0.489\nAg 0.000 0.000 0.093\nF 0.000 0.000 0.570\nF 0.500 0.500 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Co9N8.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.14), 31.8\u00b0(0.45), 33.9\u00b0(0.37), 36.1\u00b0(0.27), 37.0\u00b0(0.45), 37.5\u00b0(0.18), 39.0\u00b0(1.0), 42.1\u00b0(0.28), 42.4\u00b0(0.56), 42.8\u00b0(0.2), 44.4\u00b0(0.38), 48.3\u00b0(0.85), 48.7\u00b0(0.32), 54.4\u00b0(0.25), 56.8\u00b0(0.14), 60.3\u00b0(0.13), 67.3\u00b0(0.13), 71.1\u00b0(0.17), 75.7\u00b0(0.16), 87.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141489", "output": "8.72 3.77 5.97\n90 69 77\nFe 0.353 0.823 0.786\nFe 0.647 0.177 0.214\nCo 0.391 0.804 0.190\nCo 0.151 0.424 0.010\nCo 0.849 0.576 0.990\nCo 0.309 0.345 0.496\nCo 0.609 0.196 0.810\nCo 0.967 0.016 0.256\nCo 0.033 0.984 0.744\nCo -0.000 0.500 0.500\nCo 0.691 0.655 0.504\nN 0.077 0.461 0.745\nN 0.202 0.899 0.087\nN 0.798 0.101 0.913\nN 0.279 0.860 0.539\nN 0.721 0.140 0.461\nN 0.548 0.726 0.826\nN 0.452 0.274 0.174\nN 0.923 0.539 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VMo2.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.06), 41.2\u00b0(1.0), 59.7\u00b0(0.14), 75.1\u00b0(0.31), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185457", "output": "3.10 3.10 5.14\n107 107 90\nV 0.000 0.000 0.000\nMo 0.665 0.665 0.330\nMo 0.335 0.335 0.670"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBiCl.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 21.8\u00b0(0.41), 26.9\u00b0(0.84), 29.1\u00b0(0.51), 33.0\u00b0(0.2), 34.9\u00b0(0.51), 38.4\u00b0(0.3), 40.1\u00b0(0.22), 43.1\u00b0(0.39), 44.6\u00b0(0.26), 51.5\u00b0(0.25), 52.7\u00b0(0.1), 55.5\u00b0(0.12), 60.3\u00b0(0.14), 62.7\u00b0(0.14), 63.9\u00b0(0.13), 66.1\u00b0(0.12), 67.3\u00b0(0.15), 72.7\u00b0(0.18), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138784", "output": "3.31 3.31 8.15\n90 90 90\nAl 0.000 0.000 0.295\nBi 0.000 0.000 0.637\nCl 0.000 0.000 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaPd.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.42), 30.9\u00b0(0.21), 36.3\u00b0(0.22), 39.6\u00b0(1.0), 47.1\u00b0(0.13), 48.4\u00b0(0.41), 60.8\u00b0(0.12), 65.3\u00b0(0.16), 73.9\u00b0(0.09), 76.1\u00b0(0.14), 79.1\u00b0(0.13), 84.3\u00b0(0.14), 85.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71405", "output": "2.86 2.86 5.79\n90 90 119\nBe 0.000 0.000 0.017\nGa 0.667 0.333 0.677\nPd 0.333 0.667 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMg.\nThe XRD pattern shows main peaks at: 14.2\u00b0(1.0), 22.4\u00b0(0.08), 28.7\u00b0(0.29), 32.1\u00b0(0.09), 33.6\u00b0(0.52), 34.8\u00b0(0.29), 36.7\u00b0(0.9), 37.8\u00b0(0.21), 44.8\u00b0(0.19), 45.8\u00b0(0.15), 47.3\u00b0(0.08), 53.1\u00b0(0.13), 56.2\u00b0(0.07), 61.7\u00b0(0.1), 62.4\u00b0(0.1), 63.7\u00b0(0.17), 65.1\u00b0(0.14), 67.3\u00b0(0.07), 70.6\u00b0(0.07), 78.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78798", "output": "3.12 5.15 6.22\n90 90 90\nCe 0.500 0.000 0.553\nCe 0.000 0.500 0.447\nMg 0.000 0.000 0.069\nMg 0.500 0.500 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeHgW2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.18), 27.8\u00b0(0.19), 28.7\u00b0(0.19), 31.3\u00b0(0.39), 39.7\u00b0(0.67), 40.4\u00b0(1.0), 43.6\u00b0(0.06), 49.7\u00b0(0.17), 52.5\u00b0(0.06), 57.4\u00b0(0.22), 60.4\u00b0(0.09), 65.4\u00b0(0.07), 66.8\u00b0(0.23), 72.5\u00b0(0.37), 73.8\u00b0(0.09), 85.5\u00b0(0.08), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73930", "output": "3.21 3.21 6.22\n90 90 90\nBe 0.000 0.000 0.466\nHg 0.500 0.500 0.719\nW 0.000 0.000 0.054\nW 0.500 0.500 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3Au.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.91), 23.4\u00b0(0.34), 23.8\u00b0(0.57), 27.7\u00b0(0.65), 34.1\u00b0(0.25), 34.4\u00b0(1.0), 35.0\u00b0(0.12), 35.5\u00b0(0.47), 37.6\u00b0(0.29), 38.6\u00b0(0.3), 39.2\u00b0(0.28), 44.7\u00b0(0.22), 49.8\u00b0(0.43), 50.7\u00b0(0.35), 52.6\u00b0(0.12), 53.6\u00b0(0.18), 54.0\u00b0(0.15), 59.1\u00b0(0.23), 66.3\u00b0(0.17), 72.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123553", "output": "3.40 4.06 5.76\n67 107 90\nP 0.624 -0.056 0.248\nP 0.126 0.306 0.252\nP 0.875 0.625 0.750\nAu 0.375 0.125 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMn2B2.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.47), 38.9\u00b0(0.28), 39.4\u00b0(0.29), 42.2\u00b0(1.0), 53.7\u00b0(0.27), 56.6\u00b0(0.12), 61.6\u00b0(0.11), 68.3\u00b0(0.2), 72.8\u00b0(0.17), 79.4\u00b0(0.08), 81.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158120", "output": "3.41 3.41 5.22\n109 109 90\nZr 0.000 0.000 0.000\nMn 0.750 0.250 0.500\nMn 0.250 0.750 0.500\nB 0.600 0.600 0.201\nB 0.400 0.400 0.799"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCr5Se8.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.17), 12.1\u00b0(0.09), 19.5\u00b0(0.07), 30.6\u00b0(0.19), 31.3\u00b0(1.0), 32.8\u00b0(0.48), 33.5\u00b0(0.22), 37.2\u00b0(0.15), 39.2\u00b0(0.25), 40.1\u00b0(0.13), 44.5\u00b0(0.13), 44.9\u00b0(0.19), 49.4\u00b0(0.22), 50.0\u00b0(0.41), 54.0\u00b0(0.1), 56.7\u00b0(0.15), 59.7\u00b0(0.1), 61.0\u00b0(0.07), 68.7\u00b0(0.06), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12958", "output": "3.69 9.05 9.62\n104 101 90\nRb 0.500 0.500 -0.000\nCr 0.000 0.000 0.000\nCr 0.296 0.665 0.592\nCr 0.658 0.977 0.317\nCr 0.342 0.023 0.683\nCr 0.704 0.335 0.408\nSe 0.238 0.157 0.476\nSe 0.425 0.844 0.850\nSe 0.575 0.156 0.150\nSe 0.913 0.174 0.826\nSe 0.087 0.826 0.174\nSe 0.830 0.508 0.660\nSe 0.170 0.492 0.340\nSe 0.762 0.843 0.524"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuS.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.4), 25.2\u00b0(0.53), 27.4\u00b0(1.0), 35.3\u00b0(0.37), 42.7\u00b0(0.43), 45.8\u00b0(0.26), 50.2\u00b0(0.46), 51.5\u00b0(0.19), 56.5\u00b0(0.09), 64.4\u00b0(0.1), 69.2\u00b0(0.22), 73.4\u00b0(0.09), 80.4\u00b0(0.11), 83.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118937", "output": "4.23 4.23 7.07\n90 90 120\nLi 0.000 0.000 0.500\nLi 0.000 0.000 0.000\nAu 0.667 0.333 0.750\nAu 0.333 0.667 0.250\nS 0.667 0.333 0.250\nS 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2IrOs.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.56), 31.5\u00b0(0.11), 35.7\u00b0(1.0), 45.5\u00b0(0.52), 45.8\u00b0(0.34), 48.0\u00b0(0.14), 48.6\u00b0(0.13), 56.6\u00b0(0.09), 66.7\u00b0(0.12), 68.5\u00b0(0.21), 74.9\u00b0(0.1), 78.0\u00b0(0.2), 84.4\u00b0(0.18), 86.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73523", "output": "2.80 2.80 5.68\n90 90 90\nBe 0.000 0.000 0.030\nBe 0.500 0.500 0.221\nIr 0.000 0.000 0.458\nOs 0.500 0.500 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrIr2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.06), 26.1\u00b0(0.07), 33.7\u00b0(1.0), 37.2\u00b0(0.42), 42.8\u00b0(0.14), 53.7\u00b0(0.13), 58.0\u00b0(0.23), 64.9\u00b0(0.34), 71.0\u00b0(0.12), 72.6\u00b0(0.11), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69131", "output": "4.83 4.83 4.22\n90 90 90\nBa 0.000 0.000 0.500\nSr 0.500 0.500 0.500\nIr 0.500 0.000 0.000\nIr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgHgPd2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.34), 39.3\u00b0(1.0), 46.4\u00b0(0.2), 56.8\u00b0(0.16), 71.2\u00b0(0.35), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107955", "output": "4.59 4.59 4.59\n60 60 60\nMg 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTi2Pt.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.42), 39.8\u00b0(1.0), 49.2\u00b0(0.12), 57.5\u00b0(0.16), 65.1\u00b0(0.17), 72.2\u00b0(0.34), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188961", "output": "3.20 3.20 6.42\n90 90 90\nTi -0.000 -0.000 0.754\nTi 0.000 -0.000 0.246\nPt 0.500 0.500 -0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta6S.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.16), 32.2\u00b0(0.14), 33.3\u00b0(0.29), 34.4\u00b0(0.34), 36.6\u00b0(0.62), 37.2\u00b0(0.42), 37.7\u00b0(0.52), 38.3\u00b0(1.0), 39.1\u00b0(0.5), 39.8\u00b0(0.34), 40.8\u00b0(0.3), 42.5\u00b0(0.28), 43.3\u00b0(0.18), 44.6\u00b0(0.12), 63.4\u00b0(0.14), 65.5\u00b0(0.19), 66.6\u00b0(0.22), 67.4\u00b0(0.14), 70.0\u00b0(0.12), 71.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164310", "output": "5.27 7.58 7.57\n113 98 109\nTa 0.559 0.775 0.592\nTa 0.441 0.225 0.408\nTa 0.003 0.371 0.294\nTa 0.500 -0.000 0.000\nTa 0.149 0.720 0.149\nTa 0.232 0.065 0.692\nTa 0.529 0.576 0.865\nTa 0.768 0.935 0.308\nTa 0.851 0.280 0.851\nTa 0.997 0.629 0.706\nTa 0.000 -0.000 0.000\nTa 0.471 0.424 0.135\nS 0.074 0.300 0.585\nS 0.926 0.700 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCuSi2Ni.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.35), 35.6\u00b0(0.45), 36.4\u00b0(1.0), 37.2\u00b0(0.15), 44.6\u00b0(0.41), 52.4\u00b0(0.15), 58.3\u00b0(0.22), 59.4\u00b0(0.14), 64.9\u00b0(0.13), 66.6\u00b0(0.16), 76.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102782", "output": "5.62 5.62 5.62\n137 137 61\nCe 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nSi 0.624 0.624 -0.000\nSi 0.376 0.376 0.000\nNi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ReMo.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.06), 26.5\u00b0(0.3), 31.2\u00b0(1.0), 32.6\u00b0(0.41), 46.7\u00b0(0.12), 49.8\u00b0(0.37), 54.5\u00b0(0.32), 61.6\u00b0(0.06), 64.1\u00b0(0.12), 65.0\u00b0(0.17), 74.6\u00b0(0.06), 76.9\u00b0(0.24), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66355", "output": "6.73 6.73 6.73\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nRe 0.000 0.000 0.000\nMo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ScPt.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.17), 18.1\u00b0(0.08), 25.8\u00b0(0.19), 30.3\u00b0(1.0), 31.7\u00b0(0.44), 36.7\u00b0(0.06), 41.3\u00b0(0.05), 45.4\u00b0(0.09), 48.3\u00b0(0.33), 52.9\u00b0(0.28), 62.2\u00b0(0.12), 63.0\u00b0(0.18), 74.5\u00b0(0.23), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64117", "output": "6.92 6.92 6.92\n60 60 60\nBa 0.129 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.129 0.624\nBa 0.624 0.624 0.129\nSc 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn2IF3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.07), 19.6\u00b0(0.12), 23.5\u00b0(0.44), 27.6\u00b0(0.07), 28.2\u00b0(0.86), 29.2\u00b0(1.0), 32.5\u00b0(0.62), 38.5\u00b0(0.17), 39.0\u00b0(0.09), 39.8\u00b0(0.17), 41.6\u00b0(0.28), 48.3\u00b0(0.11), 49.4\u00b0(0.27), 52.2\u00b0(0.08), 53.8\u00b0(0.31), 54.8\u00b0(0.34), 58.9\u00b0(0.11), 68.4\u00b0(0.09), 81.6\u00b0(0.08), 85.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152353", "output": "7.26 7.26 9.06\n90 90 145\nSn 0.639 0.362 0.214\nSn 0.361 0.638 0.714\nSn 0.362 0.639 0.286\nSn 0.638 0.361 0.786\nI 0.986 0.014 0.000\nI 0.014 0.986 0.500\nF 0.792 0.208 0.295\nF 0.208 0.792 0.795\nF 0.208 0.792 0.205\nF 0.792 0.208 0.705\nF 0.709 0.291 0.000\nF 0.291 0.709 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSi.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.46), 28.2\u00b0(0.55), 30.6\u00b0(0.34), 35.5\u00b0(1.0), 37.5\u00b0(0.34), 43.1\u00b0(0.16), 48.4\u00b0(0.12), 52.3\u00b0(0.22), 53.8\u00b0(0.13), 58.4\u00b0(0.11), 62.8\u00b0(0.15), 66.8\u00b0(0.12), 74.1\u00b0(0.12), 75.2\u00b0(0.13), 81.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149863", "output": "4.20 3.76 11.69\n90 90 90\nEr 0.000 0.250 0.623\nEr 0.000 0.750 0.877\nEr -0.000 0.750 0.377\nEr -0.000 0.250 0.123\nSi 0.500 0.250 0.430\nSi 0.500 0.750 0.070\nSi 0.500 0.750 0.570\nSi 0.500 0.250 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeRh2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.25), 27.5\u00b0(0.33), 31.8\u00b0(0.43), 39.3\u00b0(0.7), 42.4\u00b0(1.0), 48.3\u00b0(0.06), 51.3\u00b0(0.14), 56.9\u00b0(0.24), 64.0\u00b0(0.1), 66.6\u00b0(0.14), 73.5\u00b0(0.36), 77.7\u00b0(0.06), 79.7\u00b0(0.09), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71101", "output": "3.24 3.24 5.66\n90 90 90\nHf 0.500 0.500 0.758\nBe 0.000 0.000 0.436\nRh 0.000 0.000 0.987\nRh 0.500 0.500 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CS2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.44), 37.5\u00b0(0.43), 40.2\u00b0(1.0), 44.4\u00b0(0.15), 46.7\u00b0(0.06), 56.1\u00b0(0.7), 61.4\u00b0(0.06), 73.0\u00b0(0.15), 85.1\u00b0(0.22), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117949", "output": "4.49 4.49 2.40\n90 90 120\nC 0.000 0.000 0.000\nS 0.333 0.667 0.000\nS 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu3O4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.08), 17.8\u00b0(0.14), 22.4\u00b0(0.25), 27.6\u00b0(0.56), 28.8\u00b0(1.0), 32.2\u00b0(0.68), 36.9\u00b0(0.53), 42.9\u00b0(0.3), 45.8\u00b0(0.26), 46.2\u00b0(0.51), 49.8\u00b0(0.18), 51.9\u00b0(0.08), 54.6\u00b0(0.07), 55.3\u00b0(0.13), 57.1\u00b0(0.26), 60.5\u00b0(0.12), 64.9\u00b0(0.09), 65.5\u00b0(0.1), 67.0\u00b0(0.28), 85.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15296", "output": "3.96 5.56 6.22\n116 90 90\nBa 0.500 0.000 0.000\nCu 0.000 0.500 -0.000\nCu 0.000 0.247 0.495\nCu 0.000 0.753 0.505\nO 0.000 0.385 0.259\nO 0.000 0.615 0.741\nO 0.000 0.127 0.741\nO 0.000 0.873 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSb2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 31.8\u00b0(0.29), 32.3\u00b0(0.59), 34.8\u00b0(0.33), 35.6\u00b0(0.51), 36.9\u00b0(0.57), 38.7\u00b0(0.49), 39.4\u00b0(0.28), 40.1\u00b0(0.37), 42.0\u00b0(0.49), 49.4\u00b0(0.34), 50.8\u00b0(0.15), 52.1\u00b0(0.13), 54.4\u00b0(0.15), 61.8\u00b0(0.12), 63.2\u00b0(0.16), 65.4\u00b0(0.17), 68.1\u00b0(0.24), 73.3\u00b0(0.13), 78.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20258", "output": "3.69 5.51 7.59\n78 75 70\nNb 0.848 0.114 0.190\nNb 0.152 0.886 0.810\nSb 0.594 0.699 0.112\nSb 0.406 0.301 0.888\nSb 0.149 0.239 0.464\nSb 0.851 0.761 0.536"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrRu3.\nThe XRD pattern shows main peaks at: 39.4\u00b0(1.0), 45.8\u00b0(0.48), 66.8\u00b0(0.3), 80.4\u00b0(0.36), 84.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36665", "output": "3.96 3.96 3.96\n90 90 90\nZr 0.000 0.000 0.000\nRu 0.500 0.500 0.000\nRu 0.500 0.000 0.500\nRu 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiO.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.14), 22.7\u00b0(0.44), 24.1\u00b0(1.0), 26.7\u00b0(0.08), 33.3\u00b0(0.68), 34.3\u00b0(0.49), 41.5\u00b0(0.38), 42.3\u00b0(0.12), 49.3\u00b0(0.24), 52.9\u00b0(0.16), 54.9\u00b0(0.17), 55.6\u00b0(0.21), 58.9\u00b0(0.12), 60.8\u00b0(0.25), 67.0\u00b0(0.06), 69.9\u00b0(0.11), 75.2\u00b0(0.11), 82.5\u00b0(0.07), 85.3\u00b0(0.06), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137857", "output": "3.70 3.70 7.84\n90 90 90\nBa 0.000 0.000 0.419\nBi 0.000 0.000 -0.029\nO 0.000 0.000 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4SrU3O12.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.14), 20.3\u00b0(0.7), 28.9\u00b0(1.0), 35.6\u00b0(0.09), 41.3\u00b0(0.32), 46.4\u00b0(0.3), 51.2\u00b0(0.41), 59.8\u00b0(0.19), 67.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55596", "output": "7.57 7.57 7.57\n109 109 109\nK 0.500 0.500 0.500\nK 0.500 0.000 -0.000\nK 0.000 0.500 0.000\nK 0.000 0.000 0.500\nSr 0.000 0.000 0.000\nU 0.000 0.500 0.500\nU 0.500 0.500 0.000\nU 0.500 0.000 0.500\nO 0.723 0.723 0.000\nO 0.723 0.000 0.723\nO 0.500 0.250 0.750\nO 0.277 0.277 -0.000\nO 0.000 0.723 0.723\nO 0.500 0.750 0.250\nO 0.750 0.500 0.250\nO 0.250 0.500 0.750\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500\nO -0.000 0.277 0.277\nO 0.277 -0.000 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSmFe4.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.12), 34.9\u00b0(0.61), 41.2\u00b0(1.0), 43.1\u00b0(0.15), 62.6\u00b0(0.22), 66.9\u00b0(0.3), 73.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172794", "output": "5.14 5.14 5.14\n90 60 120\nCe 0.500 0.750 0.750\nSm -0.000 0.000 -0.000\nFe 0.751 0.375 0.874\nFe 0.249 0.375 0.375\nFe 0.249 0.874 0.375\nFe 0.751 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3SbO4.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.56), 16.2\u00b0(0.91), 21.1\u00b0(0.37), 21.8\u00b0(0.44), 23.5\u00b0(0.44), 30.6\u00b0(0.14), 32.1\u00b0(0.22), 32.7\u00b0(0.24), 33.3\u00b0(0.4), 34.7\u00b0(0.18), 38.8\u00b0(1.0), 39.1\u00b0(0.51), 50.7\u00b0(0.15), 54.9\u00b0(0.3), 55.6\u00b0(0.12), 56.5\u00b0(0.14), 57.6\u00b0(0.26), 66.0\u00b0(0.15), 67.2\u00b0(0.14), 70.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10121", "output": "5.49 6.62 5.81\n90 109 90\nNa 0.250 0.616 0.000\nNa 0.750 0.601 0.500\nNa 0.250 0.875 0.500\nNa 0.750 0.125 0.500\nNa 0.750 0.384 0.000\nNa 0.250 0.399 0.500\nSb 0.250 0.133 0.000\nSb 0.750 0.867 0.000\nO 0.039 0.335 0.771\nO 0.461 0.335 0.229\nO 0.961 0.665 0.229\nO 0.539 0.665 0.771\nO 0.501 0.098 0.801\nO 0.999 0.098 0.199\nO 0.001 0.902 0.801\nO 0.499 0.902 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV3OF11.\nThe XRD pattern shows main peaks at: 15.9\u00b0(1.0), 19.1\u00b0(0.13), 20.0\u00b0(0.23), 21.0\u00b0(0.13), 22.4\u00b0(0.13), 23.7\u00b0(0.62), 24.3\u00b0(0.62), 27.8\u00b0(0.36), 29.9\u00b0(0.16), 31.2\u00b0(0.08), 34.1\u00b0(0.29), 38.7\u00b0(0.19), 39.3\u00b0(0.19), 40.6\u00b0(0.11), 45.7\u00b0(0.1), 49.3\u00b0(0.21), 50.1\u00b0(0.13), 52.9\u00b0(0.14), 55.6\u00b0(0.12), 67.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144089", "output": "5.31 5.61 7.06\n91 102 94\nLi 0.307 0.595 0.066\nV 0.950 0.013 0.979\nV 0.381 0.837 0.649\nV 0.613 0.150 0.366\nO 0.651 0.021 0.841\nF 0.110 0.303 0.963\nF 0.447 0.590 0.807\nF 0.104 0.905 0.772\nF 0.347 0.143 0.514\nF 0.847 0.288 0.560\nF 0.166 0.679 0.451\nF 0.645 0.838 0.491\nF 0.881 0.109 0.221\nF 0.527 0.423 0.245\nF 0.379 0.964 0.159\nF 0.950 0.709 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgTe.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.46), 19.7\u00b0(0.88), 26.3\u00b0(0.32), 30.0\u00b0(0.93), 36.1\u00b0(1.0), 40.0\u00b0(0.14), 50.8\u00b0(0.42), 53.3\u00b0(0.17), 57.3\u00b0(0.26), 62.3\u00b0(0.1), 66.1\u00b0(0.18), 68.7\u00b0(0.15), 70.2\u00b0(0.15), 76.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117605", "output": "5.96 5.96 4.51\n90 90 120\nBa 0.000 0.000 0.000\nMg 0.333 0.667 0.000\nTe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeAsS.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.13), 24.3\u00b0(0.45), 31.3\u00b0(0.2), 33.5\u00b0(0.63), 35.1\u00b0(0.24), 35.8\u00b0(0.1), 36.8\u00b0(1.0), 37.2\u00b0(0.92), 40.9\u00b0(0.09), 43.1\u00b0(0.25), 46.2\u00b0(0.13), 46.6\u00b0(0.18), 50.1\u00b0(0.68), 51.9\u00b0(0.21), 56.3\u00b0(0.47), 57.2\u00b0(0.21), 59.8\u00b0(0.15), 60.3\u00b0(0.2), 69.9\u00b0(0.23), 78.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57183", "output": "5.76 5.69 5.78\n90 112 90\nFe 0.287 0.491 0.796\nFe 0.713 0.509 0.204\nFe 0.713 0.991 0.704\nFe 0.287 0.009 0.296\nAs 0.854 0.368 0.629\nAs 0.146 0.868 0.871\nAs 0.854 0.132 0.129\nAs 0.146 0.632 0.371\nS 0.652 0.868 0.324\nS 0.348 0.368 0.176\nS 0.652 0.632 0.824\nS 0.348 0.132 0.676"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnTePb4S4.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.6), 29.4\u00b0(1.0), 42.1\u00b0(0.37), 49.8\u00b0(0.08), 52.2\u00b0(0.19), 69.2\u00b0(0.16), 76.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111004", "output": "17.70 17.70 17.70\n13 13 13\nSn 0.594 0.594 0.594\nTe 0.298 0.298 0.298\nPb 0.005 0.005 0.005\nPb 0.402 0.402 0.402\nPb 0.800 0.800 0.800\nPb 0.198 0.198 0.198\nS 0.703 0.703 0.703\nS 0.101 0.101 0.101\nS 0.499 0.499 0.499\nS 0.898 0.898 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcGe2Pt2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.47), 32.9\u00b0(1.0), 39.7\u00b0(0.52), 45.3\u00b0(0.11), 48.8\u00b0(0.15), 52.4\u00b0(0.44), 57.4\u00b0(0.18), 61.6\u00b0(0.12), 64.7\u00b0(0.12), 67.8\u00b0(0.17), 81.5\u00b0(0.13), 85.6\u00b0(0.06), 87.5\u00b0(0.1), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156015", "output": "6.04 6.04 6.04\n135 135 64\nAc 0.000 0.000 0.000\nGe 0.750 0.250 0.500\nGe 0.250 0.750 0.500\nPt 0.364 0.364 0.000\nPt 0.636 0.636 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O7F5.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 25.0\u00b0(0.9), 26.7\u00b0(0.1), 27.6\u00b0(0.09), 33.9\u00b0(0.25), 34.4\u00b0(0.14), 35.4\u00b0(0.12), 36.1\u00b0(0.07), 36.9\u00b0(0.08), 40.7\u00b0(0.1), 41.3\u00b0(0.23), 41.8\u00b0(0.09), 42.3\u00b0(0.07), 49.5\u00b0(0.09), 50.0\u00b0(0.19), 51.4\u00b0(0.13), 55.4\u00b0(0.14), 56.6\u00b0(0.09), 64.1\u00b0(0.06), 65.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142862", "output": "4.96 5.30 7.31\n86 90 88\nV 0.526 0.550 0.506\nV 0.500 0.441 0.004\nV 0.036 0.038 0.485\nV 0.977 0.945 0.993\nO 0.796 0.701 0.555\nO 0.796 0.298 0.952\nO 0.701 0.799 0.943\nO 0.297 0.804 0.455\nO 0.302 0.206 0.056\nO 0.202 0.710 0.049\nO 0.195 0.300 0.446\nF 0.876 0.001 0.249\nF 0.691 0.200 0.554\nF 0.616 0.501 0.252\nF 0.380 0.498 0.751\nF 0.110 0.008 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCdBr.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.1), 26.4\u00b0(1.0), 26.9\u00b0(0.51), 27.8\u00b0(0.79), 32.9\u00b0(0.25), 34.8\u00b0(0.37), 38.1\u00b0(0.41), 38.7\u00b0(0.7), 42.7\u00b0(0.22), 43.1\u00b0(0.13), 44.2\u00b0(0.37), 51.3\u00b0(0.15), 54.3\u00b0(0.22), 57.5\u00b0(0.09), 61.4\u00b0(0.15), 62.1\u00b0(0.17), 64.4\u00b0(0.13), 65.5\u00b0(0.1), 66.1\u00b0(0.1), 67.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115612", "output": "3.38 7.96 3.38\n90 90 53\nBe 0.114 0.084 0.000\nCd 0.205 0.379 0.000\nBr -0.070 -0.145 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3ZnN.\nThe XRD pattern shows main peaks at: 41.3\u00b0(1.0), 48.1\u00b0(0.53), 70.3\u00b0(0.32), 85.0\u00b0(0.29), 89.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92279", "output": "3.79 3.79 3.79\n90 90 90\nMn 0.000 0.000 0.500\nMn 0.000 0.500 0.000\nMn 0.500 0.000 0.000\nZn 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MgTl.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.4), 31.0\u00b0(1.0), 36.5\u00b0(0.24), 44.4\u00b0(0.19), 55.1\u00b0(0.39), 64.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105254", "output": "5.77 5.77 5.77\n60 59 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCF.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.33), 19.4\u00b0(0.28), 23.2\u00b0(0.55), 27.0\u00b0(0.24), 27.5\u00b0(0.1), 30.9\u00b0(0.08), 33.5\u00b0(0.11), 36.3\u00b0(0.1), 40.4\u00b0(0.09), 42.8\u00b0(0.05), 44.2\u00b0(0.05), 46.2\u00b0(0.06), 48.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134336", "output": "6.48 6.48 4.76\n90 90 90\nH -0.011 0.154 0.000\nC -0.045 0.004 0.000\nF 0.219 -0.010 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNi12B6.\nThe XRD pattern shows main peaks at: 32.0\u00b0(0.51), 40.5\u00b0(1.0), 45.8\u00b0(0.16), 48.8\u00b0(0.23), 49.7\u00b0(0.09), 56.8\u00b0(0.22), 60.3\u00b0(0.14), 76.0\u00b0(0.07), 85.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22871", "output": "6.14 6.14 6.14\n104 104 104\nBa 0.000 0.000 0.000\nNi 0.467 0.467 0.188\nNi 0.868 0.132 0.500\nNi 0.500 0.868 0.132\nNi 0.132 0.500 0.868\nNi 0.533 0.533 0.812\nNi 0.533 0.812 0.533\nNi 0.812 0.533 0.533\nNi 0.132 0.868 0.500\nNi 0.188 0.467 0.467\nNi 0.467 0.188 0.467\nNi 0.500 0.132 0.868\nNi 0.868 0.500 0.132\nB 0.354 0.770 0.770\nB 0.770 0.354 0.770\nB 0.230 0.646 0.230\nB 0.230 0.230 0.646\nB 0.646 0.230 0.230\nB 0.770 0.770 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAsPd2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.12), 25.9\u00b0(0.09), 27.9\u00b0(0.2), 35.1\u00b0(0.82), 36.1\u00b0(1.0), 39.3\u00b0(0.07), 44.2\u00b0(0.08), 46.9\u00b0(0.09), 50.5\u00b0(0.29), 53.7\u00b0(0.11), 59.6\u00b0(0.12), 63.6\u00b0(0.38), 65.4\u00b0(0.08), 71.4\u00b0(0.05), 74.2\u00b0(0.09), 76.5\u00b0(0.06), 81.8\u00b0(0.1), 84.9\u00b0(0.13), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179681", "output": "3.61 3.61 6.88\n90 90 90\nBa 0.500 0.500 0.610\nAs 0.000 0.000 0.970\nPd 0.000 0.000 0.323\nPd 0.500 0.500 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sb.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.26), 23.4\u00b0(0.23), 28.7\u00b0(1.0), 33.3\u00b0(0.46), 37.3\u00b0(0.16), 41.0\u00b0(0.12), 47.7\u00b0(0.3), 50.8\u00b0(0.08), 53.8\u00b0(0.06), 56.7\u00b0(0.36), 59.4\u00b0(0.11), 64.7\u00b0(0.06), 77.2\u00b0(0.14), 79.6\u00b0(0.13), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125885", "output": "5.39 5.39 5.39\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSnS2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.54), 22.3\u00b0(0.4), 27.1\u00b0(0.47), 30.5\u00b0(0.45), 31.8\u00b0(1.0), 35.4\u00b0(0.29), 38.1\u00b0(0.28), 44.6\u00b0(0.57), 45.6\u00b0(0.34), 48.3\u00b0(0.13), 51.3\u00b0(0.1), 52.2\u00b0(0.14), 53.8\u00b0(0.17), 55.8\u00b0(0.3), 60.9\u00b0(0.16), 66.4\u00b0(0.11), 71.7\u00b0(0.11), 74.8\u00b0(0.13), 75.5\u00b0(0.16), 83.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185096", "output": "3.98 3.98 5.86\n90 90 90\nSi 0.500 0.500 0.542\nSn 0.000 0.000 -0.001\nS -0.000 -0.000 0.539\nS 0.500 0.500 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTl2InTe4.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.1), 26.4\u00b0(0.29), 30.1\u00b0(0.49), 31.5\u00b0(1.0), 38.2\u00b0(0.08), 43.1\u00b0(0.11), 47.0\u00b0(0.08), 48.5\u00b0(0.11), 49.4\u00b0(0.09), 54.4\u00b0(0.2), 56.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102691", "output": "7.08 7.08 7.08\n107 107 113\nPr 0.500 0.500 0.000\nTl 0.500 -0.000 0.500\nTl -0.000 0.500 0.500\nIn 0.000 0.000 0.000\nTe 0.583 0.970 0.000\nTe 0.970 0.583 0.000\nTe 0.030 0.030 0.613\nTe 0.417 0.417 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga5CuSe8.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 37.4\u00b0(0.07), 46.2\u00b0(0.46), 46.6\u00b0(0.21), 55.2\u00b0(0.26), 68.1\u00b0(0.07), 75.1\u00b0(0.06), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119102", "output": "5.51 5.51 11.22\n90 90 90\nGa 0.000 0.500 0.255\nGa 0.500 0.000 0.745\nGa 0.000 0.500 0.745\nGa 0.500 0.000 0.255\nGa 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nSe 0.270 0.270 0.115\nSe 0.730 0.730 0.115\nSe 0.270 0.730 0.885\nSe 0.730 0.270 0.885\nSe 0.236 0.236 0.616\nSe 0.764 0.764 0.616\nSe 0.236 0.764 0.384\nSe 0.764 0.236 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScBr.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.67), 30.8\u00b0(1.0), 36.2\u00b0(0.35), 44.1\u00b0(0.18), 48.3\u00b0(0.15), 54.7\u00b0(0.4), 58.3\u00b0(0.12), 64.1\u00b0(0.12), 67.4\u00b0(0.12), 72.8\u00b0(0.16), 84.1\u00b0(0.07), 89.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64119", "output": "5.81 5.81 5.81\n60 60 60\nBa 0.750 0.750 0.750\nSc 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNO.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 32.2\u00b0(0.2), 43.9\u00b0(0.95), 51.5\u00b0(0.3), 60.3\u00b0(0.14), 62.1\u00b0(0.21), 70.0\u00b0(0.23), 74.9\u00b0(0.15), 83.2\u00b0(0.11), 89.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184130", "output": "3.55 3.55 2.78\n90 90 120\nHf 0.000 -0.000 -0.000\nN 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SnCl4.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.29), 17.0\u00b0(0.05), 22.9\u00b0(1.0), 31.6\u00b0(0.41), 32.6\u00b0(0.61), 34.4\u00b0(0.07), 40.2\u00b0(0.34), 46.0\u00b0(0.19), 46.7\u00b0(0.35), 52.7\u00b0(0.17), 55.7\u00b0(0.09), 57.5\u00b0(0.08), 58.1\u00b0(0.11), 63.3\u00b0(0.13), 67.7\u00b0(0.06), 68.3\u00b0(0.05), 74.0\u00b0(0.05), 77.7\u00b0(0.12), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155195", "output": "5.49 5.49 9.13\n107 107 90\nRb 0.638 0.638 0.276\nRb 0.362 0.362 0.724\nSn 0.000 0.000 0.000\nCl 0.500 -0.000 0.000\nCl -0.000 0.500 0.000\nCl 0.170 0.170 0.340\nCl 0.830 0.830 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Kr.\nThe XRD pattern shows main peaks at: 6.5\u00b0(0.7), 19.5\u00b0(0.07), 26.1\u00b0(0.28), 29.4\u00b0(0.51), 31.6\u00b0(1.0), 32.8\u00b0(0.12), 34.9\u00b0(0.32), 39.2\u00b0(0.25), 50.8\u00b0(0.25), 58.0\u00b0(0.19), 61.0\u00b0(0.14), 61.8\u00b0(0.12), 83.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125782", "output": "3.60 3.60 13.64\n90 90 120\nPm 0.667 0.333 0.711\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.289\nKr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGa3Pt.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.08), 22.6\u00b0(0.23), 32.7\u00b0(0.39), 33.3\u00b0(0.1), 34.3\u00b0(1.0), 42.7\u00b0(0.44), 45.3\u00b0(0.16), 47.4\u00b0(0.2), 54.8\u00b0(0.17), 60.2\u00b0(0.13), 62.0\u00b0(0.15), 72.8\u00b0(0.22), 85.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110552", "output": "6.16 6.16 6.16\n139 139 58\nNd 0.000 0.000 0.000\nGa 0.615 0.615 -0.000\nGa 0.385 0.385 0.000\nGa 0.750 0.250 0.500\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TePdO4.\nThe XRD pattern shows main peaks at: 21.0\u00b0(1.0), 29.3\u00b0(0.44), 33.8\u00b0(0.65), 35.0\u00b0(0.32), 38.5\u00b0(0.21), 42.6\u00b0(0.1), 44.7\u00b0(0.41), 47.6\u00b0(0.21), 49.0\u00b0(0.07), 54.0\u00b0(0.18), 56.0\u00b0(0.06), 56.5\u00b0(0.13), 60.6\u00b0(0.19), 62.7\u00b0(0.11), 64.7\u00b0(0.09), 66.5\u00b0(0.07), 67.5\u00b0(0.09), 68.6\u00b0(0.07), 71.2\u00b0(0.07), 74.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183386", "output": "4.93 3.06 6.16\n90 120 90\nTe 0.500 0.000 0.500\nPd 0.500 0.500 0.000\nO 0.640 0.000 0.251\nO 0.797 0.500 0.678\nO 0.360 0.000 0.749\nO 0.203 0.500 0.322"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCuPd2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.11), 28.7\u00b0(0.22), 29.6\u00b0(0.09), 41.0\u00b0(0.53), 41.7\u00b0(1.0), 51.4\u00b0(0.08), 59.4\u00b0(0.17), 61.5\u00b0(0.07), 75.2\u00b0(0.33), 76.6\u00b0(0.14), 89.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190007", "output": "3.11 3.11 6.03\n90 90 90\nMg 0.500 0.500 0.500\nCu 0.500 0.500 0.000\nPd -0.000 -0.000 0.760\nPd 0.000 0.000 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeYIn6.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 38.5\u00b0(0.42), 55.6\u00b0(0.29), 66.3\u00b0(0.25), 69.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107359", "output": "4.68 4.68 9.33\n90 90 90\nCe 0.000 0.000 0.000\nY 0.000 0.000 0.500\nIn 0.500 0.500 0.000\nIn 0.500 0.500 0.500\nIn 0.500 0.000 0.253\nIn 0.500 0.000 0.747\nIn 0.000 0.500 0.253\nIn 0.000 0.500 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CuTe.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 44.1\u00b0(0.18), 54.8\u00b0(0.37), 64.2\u00b0(0.11), 72.9\u00b0(0.15), 89.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137918", "output": "5.81 5.81 5.81\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nCu 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TcGe.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.21), 26.4\u00b0(0.15), 31.1\u00b0(1.0), 32.5\u00b0(0.52), 37.7\u00b0(0.11), 41.3\u00b0(0.06), 46.7\u00b0(0.06), 49.7\u00b0(0.35), 54.4\u00b0(0.3), 64.0\u00b0(0.11), 64.9\u00b0(0.22), 76.8\u00b0(0.22), 80.6\u00b0(0.05), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66050", "output": "6.74 6.74 6.74\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nTc 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTe.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.13), 30.4\u00b0(1.0), 37.5\u00b0(0.54), 47.2\u00b0(0.29), 48.9\u00b0(0.33), 50.7\u00b0(0.09), 55.6\u00b0(0.1), 58.7\u00b0(0.15), 63.2\u00b0(0.12), 70.4\u00b0(0.08), 71.8\u00b0(0.08), 73.2\u00b0(0.18), 79.8\u00b0(0.13), 83.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-338", "output": "3.72 3.72 7.20\n90 90 119\nTi 0.000 0.000 0.000\nTi 0.000 0.000 0.500\nTe 0.333 0.667 0.250\nTe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB2Rh2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.25), 25.1\u00b0(0.18), 33.1\u00b0(0.09), 37.2\u00b0(0.12), 38.5\u00b0(1.0), 47.5\u00b0(0.28), 51.7\u00b0(0.13), 54.6\u00b0(0.06), 62.8\u00b0(0.2), 69.7\u00b0(0.17), 82.3\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179538", "output": "5.40 5.40 5.40\n138 138 60\nY -0.000 -0.000 -0.000\nB 0.640 0.640 -0.000\nB 0.360 0.360 0.000\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGaNi.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.29), 30.3\u00b0(0.41), 39.4\u00b0(0.8), 43.2\u00b0(1.0), 53.7\u00b0(0.47), 59.9\u00b0(0.23), 63.0\u00b0(0.09), 76.7\u00b0(0.21), 79.4\u00b0(0.35), 87.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180009", "output": "4.19 4.19 2.95\n90 90 120\nMg -0.000 -0.000 0.000\nGa 0.333 0.667 0.500\nNi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMn2Be.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.53), 28.4\u00b0(0.35), 31.6\u00b0(0.43), 34.7\u00b0(0.57), 42.9\u00b0(1.0), 45.2\u00b0(0.47), 47.6\u00b0(0.12), 54.3\u00b0(0.26), 58.7\u00b0(0.07), 64.3\u00b0(0.13), 65.9\u00b0(0.16), 68.2\u00b0(0.17), 73.2\u00b0(0.09), 74.9\u00b0(0.08), 76.7\u00b0(0.12), 77.0\u00b0(0.12), 81.9\u00b0(0.31), 84.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71182", "output": "2.83 2.83 6.30\n90 90 90\nHf 0.500 0.500 0.745\nMn 0.000 0.000 0.060\nMn 0.500 0.500 0.249\nBe 0.000 0.000 0.445"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2MgAl.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.21), 24.4\u00b0(0.39), 34.4\u00b0(1.0), 34.8\u00b0(0.51), 42.7\u00b0(0.16), 48.9\u00b0(0.09), 50.0\u00b0(0.17), 55.4\u00b0(0.07), 56.2\u00b0(0.08), 61.4\u00b0(0.17), 62.2\u00b0(0.32), 72.6\u00b0(0.11), 73.5\u00b0(0.05), 77.9\u00b0(0.06), 82.0\u00b0(0.07), 83.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190934", "output": "3.72 5.16 5.16\n90 90 90\nY 0.000 0.000 0.500\nY 0.000 0.500 -0.000\nMg 0.500 0.000 0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbMoO4.\nThe XRD pattern shows main peaks at: 25.4\u00b0(1.0), 36.4\u00b0(0.81), 40.8\u00b0(0.06), 52.2\u00b0(0.69), 58.8\u00b0(0.12), 65.2\u00b0(0.23), 71.5\u00b0(0.13), 76.7\u00b0(0.14), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100364", "output": "4.97 4.97 2.85\n90 90 89\nNb 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nO 0.209 0.209 0.500\nO 0.791 0.791 0.500\nO 0.718 0.282 0.000\nO 0.282 0.718 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Ti.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.14), 25.4\u00b0(0.11), 31.3\u00b0(1.0), 36.3\u00b0(0.5), 40.7\u00b0(0.07), 44.8\u00b0(0.05), 52.2\u00b0(0.32), 62.2\u00b0(0.41), 65.3\u00b0(0.12), 77.0\u00b0(0.06), 85.5\u00b0(0.17), 88.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128388", "output": "4.95 4.95 4.95\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3SnN.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 35.6\u00b0(0.55), 51.2\u00b0(0.4), 60.9\u00b0(0.42), 63.9\u00b0(0.14), 75.3\u00b0(0.06), 83.5\u00b0(0.18), 86.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108905", "output": "5.05 5.05 5.05\n90 90 90\nPr 0.500 0.000 0.000\nPr 0.000 0.500 0.000\nPr 0.000 0.000 0.500\nSn 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpSi2Pt2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.09), 27.3\u00b0(0.2), 27.8\u00b0(0.22), 29.7\u00b0(0.2), 31.1\u00b0(0.54), 34.6\u00b0(0.81), 35.0\u00b0(1.0), 36.7\u00b0(0.06), 42.6\u00b0(0.67), 47.9\u00b0(0.1), 51.3\u00b0(0.41), 56.0\u00b0(0.44), 57.4\u00b0(0.07), 61.8\u00b0(0.23), 64.7\u00b0(0.07), 68.8\u00b0(0.28), 70.8\u00b0(0.12), 73.0\u00b0(0.26), 84.4\u00b0(0.06), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27369", "output": "4.25 4.25 9.81\n90 90 90\nNp 0.000 0.500 0.746\nNp 0.500 0.000 0.254\nSi 0.000 0.500 0.134\nSi 0.500 0.000 0.866\nSi 0.000 0.000 0.500\nSi 0.500 0.500 0.500\nPt 0.000 0.500 0.378\nPt 0.500 0.000 0.622\nPt 0.000 0.000 0.000\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSbSeS.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.06), 27.3\u00b0(0.36), 31.1\u00b0(0.54), 31.9\u00b0(1.0), 45.1\u00b0(0.68), 45.7\u00b0(0.35), 53.0\u00b0(0.05), 54.1\u00b0(0.1), 56.3\u00b0(0.36), 64.8\u00b0(0.06), 66.7\u00b0(0.1), 74.1\u00b0(0.16), 75.4\u00b0(0.15), 75.8\u00b0(0.15), 82.9\u00b0(0.12), 84.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109798", "output": "3.97 3.97 5.75\n90 90 90\nAg 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nSe 0.500 0.500 0.000\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Mn3Bi2O2.\nThe XRD pattern shows main peaks at: 8.3\u00b0(0.23), 24.8\u00b0(1.0), 30.1\u00b0(0.61), 30.4\u00b0(0.59), 34.9\u00b0(0.56), 36.7\u00b0(0.74), 39.9\u00b0(0.32), 43.6\u00b0(0.55), 46.1\u00b0(0.17), 50.8\u00b0(0.35), 58.2\u00b0(0.38), 63.3\u00b0(0.18), 69.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57228", "output": "4.15 4.15 11.02\n100 100 90\nSr 0.578 0.578 0.155\nSr 0.422 0.422 0.845\nMn 1.000 1.000 1.000\nMn 0.750 0.250 0.500\nMn 0.250 0.750 0.500\nBi 0.838 0.838 0.676\nBi 0.162 0.162 0.324\nO 0.500 1.000 1.000\nO 1.000 0.500 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbRu.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.47), 35.0\u00b0(0.23), 38.4\u00b0(1.0), 47.1\u00b0(0.2), 59.5\u00b0(0.3), 62.8\u00b0(0.16), 63.5\u00b0(0.05), 71.5\u00b0(0.21), 74.6\u00b0(0.05), 76.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126013", "output": "2.96 2.96 5.86\n90 90 120\nRb 0.667 0.333 0.750\nRu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2LaCe.\nThe XRD pattern shows main peaks at: 30.9\u00b0(1.0), 44.2\u00b0(0.2), 54.9\u00b0(0.42), 64.3\u00b0(0.13), 73.0\u00b0(0.17), 89.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157055", "output": "5.79 5.79 5.79\n60 60 60\nYb 0.500 0.500 0.500\nYb 0.000 0.000 0.000\nLa 0.750 0.750 0.750\nCe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfO2.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 34.5\u00b0(0.13), 35.4\u00b0(0.2), 50.3\u00b0(0.32), 51.0\u00b0(0.16), 59.2\u00b0(0.14), 60.5\u00b0(0.28), 63.0\u00b0(0.09), 81.9\u00b0(0.12), 83.0\u00b0(0.06), 83.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35894", "output": "3.58 3.58 5.20\n90 90 90\nHf 0.500 0.500 0.500\nHf 0.000 0.000 0.000\nO 0.000 0.500 0.698\nO 0.500 0.000 0.802\nO 0.500 0.000 0.302\nO 0.000 0.500 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeInW2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.47), 27.6\u00b0(0.08), 28.7\u00b0(0.09), 31.2\u00b0(0.36), 39.5\u00b0(0.56), 40.3\u00b0(1.0), 42.2\u00b0(0.14), 49.5\u00b0(0.08), 52.5\u00b0(0.11), 57.0\u00b0(0.2), 59.1\u00b0(0.06), 60.3\u00b0(0.05), 66.5\u00b0(0.08), 72.1\u00b0(0.35), 73.8\u00b0(0.11), 81.2\u00b0(0.07), 84.9\u00b0(0.06), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67833", "output": "3.23 3.23 6.21\n90 90 90\nBe 0.000 0.000 0.459\nIn 0.500 0.500 0.730\nW 0.000 0.000 0.050\nW 0.500 0.500 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnPHO5.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.21), 17.9\u00b0(0.23), 22.0\u00b0(0.09), 25.4\u00b0(0.22), 25.9\u00b0(1.0), 27.9\u00b0(0.45), 33.7\u00b0(0.13), 34.3\u00b0(0.17), 35.4\u00b0(0.33), 36.4\u00b0(0.11), 39.7\u00b0(0.14), 41.1\u00b0(0.1), 43.2\u00b0(0.11), 44.4\u00b0(0.1), 50.5\u00b0(0.07), 52.2\u00b0(0.13), 53.3\u00b0(0.17), 54.2\u00b0(0.19), 56.2\u00b0(0.12), 57.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137313", "output": "5.34 5.56 7.61\n108 109 96\nLi 0.244 0.618 0.322\nLi 0.756 0.382 0.678\nLi 0.514 0.152 0.836\nLi 0.486 0.848 0.164\nMn -0.000 0.000 0.500\nMn 0.000 0.000 0.000\nP 0.670 0.372 0.238\nP 0.330 0.628 0.762\nH 0.334 0.089 0.363\nH 0.666 0.911 0.637\nO 0.816 0.065 0.723\nO 0.904 0.366 0.161\nO 0.096 0.634 0.839\nO 0.397 0.224 0.059\nO 0.603 0.776 0.941\nO 0.286 0.766 0.608\nO 0.714 0.234 0.392\nO 0.645 0.656 0.335\nO 0.355 0.344 0.665\nO 0.184 0.935 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CdPt.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 20.5\u00b0(0.09), 35.3\u00b0(0.21), 36.1\u00b0(0.37), 37.7\u00b0(0.17), 40.4\u00b0(0.54), 41.8\u00b0(0.24), 51.4\u00b0(0.27), 52.6\u00b0(0.14), 67.0\u00b0(0.1), 69.8\u00b0(0.1), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77010", "output": "10.16 5.80 5.80\n48 28 28\nLi 0.734 -0.000 -0.000\nLi 0.266 0.000 0.000\nCd 0.000 0.000 0.000\nPt 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu3O3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.17), 24.5\u00b0(0.45), 29.5\u00b0(0.14), 32.0\u00b0(0.21), 37.8\u00b0(1.0), 39.7\u00b0(0.39), 45.8\u00b0(0.7), 50.3\u00b0(0.06), 51.9\u00b0(0.12), 52.7\u00b0(0.11), 55.5\u00b0(0.08), 60.6\u00b0(0.05), 62.2\u00b0(0.34), 66.8\u00b0(0.2), 79.4\u00b0(0.24), 80.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165697", "output": "3.96 3.96 9.07\n90 90 90\nLi -0.000 0.500 0.743\nLi 0.500 0.000 0.257\nCu 0.000 0.000 -0.000\nCu 0.000 -0.000 0.500\nCu 0.500 -0.000 0.786\nCu 0.000 0.500 0.214\nCu 0.500 0.500 -0.000\nCu 0.500 0.500 0.500\nO 0.000 0.000 0.205\nO -0.000 -0.000 0.795\nO 0.000 0.500 0.514\nO 0.500 -0.000 0.486\nO 0.500 0.500 0.205\nO 0.500 0.500 0.795"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3Fe3GeAs2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.06), 29.7\u00b0(0.17), 38.5\u00b0(0.65), 42.4\u00b0(1.0), 46.1\u00b0(0.33), 49.1\u00b0(0.32), 52.7\u00b0(0.58), 61.7\u00b0(0.07), 69.6\u00b0(0.17), 74.9\u00b0(0.18), 85.4\u00b0(0.26), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110265", "output": "6.01 6.01 3.71\n90 90 120\nCr 0.419 0.419 0.500\nCr 0.581 0.000 0.500\nCr 0.000 0.581 0.500\nFe 0.755 0.755 0.000\nFe 0.245 -0.000 0.000\nFe -0.000 0.245 0.000\nGe 0.000 0.000 0.500\nAs 0.667 0.333 0.000\nAs 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Y.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.25), 31.1\u00b0(0.24), 32.5\u00b0(1.0), 42.6\u00b0(0.15), 50.5\u00b0(0.19), 56.2\u00b0(0.22), 60.4\u00b0(0.22), 61.3\u00b0(0.16), 78.9\u00b0(0.08), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37392", "output": "7.23 7.23 5.76\n90 90 120\nSm 0.833 0.667 0.750\nSm 0.833 0.167 0.750\nSm 0.333 0.167 0.750\nSm 0.167 0.333 0.250\nSm 0.167 0.833 0.250\nSm 0.667 0.833 0.250\nY 0.667 0.333 0.250\nY 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuP2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.23), 25.4\u00b0(0.05), 30.6\u00b0(1.0), 33.3\u00b0(0.17), 35.9\u00b0(0.1), 40.2\u00b0(0.15), 44.6\u00b0(0.07), 45.4\u00b0(0.1), 48.0\u00b0(0.06), 48.8\u00b0(0.09), 50.0\u00b0(0.18), 50.6\u00b0(0.14), 51.7\u00b0(0.08), 52.2\u00b0(0.1), 54.5\u00b0(0.15), 58.5\u00b0(0.05), 59.6\u00b0(0.07), 64.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9177", "output": "5.83 4.86 7.59\n90 112 90\nCu 0.146 0.961 0.919\nCu 0.854 0.461 0.581\nCu 0.854 0.039 0.081\nCu 0.146 0.539 0.419\nP 0.407 0.616 0.081\nP 0.593 0.116 0.419\nP 0.593 0.384 0.919\nP 0.407 0.884 0.581\nP 0.246 0.220 0.700\nP 0.754 0.720 0.800\nP 0.754 0.780 0.300\nP 0.246 0.280 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdO.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.3\u00b0(0.74), 38.0\u00b0(0.71), 40.4\u00b0(0.53), 48.0\u00b0(0.57), 51.1\u00b0(0.13), 58.5\u00b0(0.16), 59.4\u00b0(0.19), 64.5\u00b0(0.23), 66.2\u00b0(0.14), 67.1\u00b0(0.2), 71.9\u00b0(0.22), 81.3\u00b0(0.12), 87.4\u00b0(0.1), 88.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118009", "output": "3.16 3.16 3.58\n90 90 90\nCd 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAsO4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.2), 24.0\u00b0(0.51), 25.5\u00b0(0.15), 28.2\u00b0(1.0), 39.4\u00b0(0.12), 40.3\u00b0(0.13), 41.3\u00b0(0.17), 43.1\u00b0(0.08), 45.8\u00b0(0.14), 47.5\u00b0(0.07), 49.2\u00b0(0.11), 53.2\u00b0(0.24), 58.4\u00b0(0.07), 59.9\u00b0(0.06), 62.6\u00b0(0.09), 64.7\u00b0(0.14), 72.7\u00b0(0.1), 74.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10797", "output": "4.58 4.58 10.47\n90 90 119\nB 0.000 0.542 0.167\nB 0.458 0.458 0.500\nB 0.542 0.000 0.833\nAs 0.000 0.545 0.667\nAs 0.545 0.000 0.333\nAs 0.455 0.455 0.000\nO 0.316 0.923 0.722\nO 0.607 0.684 0.389\nO 0.878 0.280 0.796\nO 0.401 0.122 0.463\nO 0.599 0.720 0.870\nO 0.923 0.316 0.278\nO 0.280 0.878 0.204\nO 0.077 0.393 0.055\nO 0.393 0.077 0.945\nO 0.122 0.401 0.537\nO 0.720 0.599 0.130\nO 0.684 0.607 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3GaN4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.21), 28.4\u00b0(0.19), 35.0\u00b0(1.0), 40.7\u00b0(0.18), 45.7\u00b0(0.12), 50.4\u00b0(0.08), 58.9\u00b0(0.43), 62.8\u00b0(0.05), 70.4\u00b0(0.33), 74.0\u00b0(0.06), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35106", "output": "4.44 4.44 4.44\n90 90 90\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500\nAl 0.000 0.500 0.500\nGa 0.000 0.000 0.000\nN 0.744 0.744 0.256\nN 0.744 0.256 0.744\nN 0.256 0.744 0.744\nN 0.256 0.256 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAs3.\nThe XRD pattern shows main peaks at: 37.7\u00b0(1.0), 54.5\u00b0(0.17), 68.2\u00b0(0.34), 80.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78976", "output": "4.77 4.77 4.77\n60 60 60\nZn 0.750 0.750 0.750\nAs 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCo2P2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.59), 25.5\u00b0(0.05), 38.2\u00b0(0.21), 39.1\u00b0(1.0), 40.0\u00b0(0.07), 48.0\u00b0(0.47), 52.4\u00b0(0.16), 53.1\u00b0(0.4), 56.5\u00b0(0.07), 63.0\u00b0(0.08), 64.2\u00b0(0.07), 70.3\u00b0(0.15), 72.0\u00b0(0.13), 83.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190478", "output": "3.79 3.79 5.25\n111 111 89\nP 0.622 0.622 0.245\nP 0.378 0.378 0.755\nMg 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGa2Ir2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.28), 33.6\u00b0(0.23), 34.2\u00b0(1.0), 35.3\u00b0(0.12), 41.8\u00b0(0.45), 45.6\u00b0(0.1), 46.4\u00b0(0.24), 49.5\u00b0(0.07), 54.6\u00b0(0.12), 55.8\u00b0(0.13), 60.5\u00b0(0.15), 62.6\u00b0(0.18), 66.7\u00b0(0.06), 71.4\u00b0(0.24), 72.0\u00b0(0.06), 79.6\u00b0(0.09), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155530", "output": "5.94 5.94 5.94\n137 137 62\nLa 0.000 0.000 0.000\nGa 0.373 0.373 0.000\nGa 0.627 0.627 -0.000\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCu2Sn2.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.13), 29.4\u00b0(0.11), 32.3\u00b0(0.55), 32.9\u00b0(1.0), 40.2\u00b0(0.65), 44.6\u00b0(0.2), 47.5\u00b0(0.22), 52.4\u00b0(0.31), 58.1\u00b0(0.23), 63.9\u00b0(0.2), 68.4\u00b0(0.24), 76.1\u00b0(0.08), 78.2\u00b0(0.06), 82.1\u00b0(0.08), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168109", "output": "4.49 4.49 10.59\n90 90 90\nPr 0.750 0.750 0.238\nPr 0.250 0.250 0.762\nCu 0.750 0.250 0.000\nCu 0.250 0.750 0.000\nCu 0.750 0.750 0.636\nCu 0.250 0.250 0.364\nSn 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nSn 0.750 0.750 0.874\nSn 0.250 0.250 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeThB8.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.15), 21.6\u00b0(0.84), 24.6\u00b0(0.57), 27.7\u00b0(0.77), 33.0\u00b0(0.82), 35.4\u00b0(1.0), 39.3\u00b0(0.11), 41.5\u00b0(0.19), 44.1\u00b0(0.21), 45.3\u00b0(0.15), 51.1\u00b0(0.22), 52.1\u00b0(0.24), 52.8\u00b0(0.32), 53.6\u00b0(0.09), 54.1\u00b0(0.07), 57.1\u00b0(0.32), 58.5\u00b0(0.11), 58.9\u00b0(0.1), 70.6\u00b0(0.23), 71.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169097", "output": "4.11 7.23 7.23\n89 90 90\nCe 0.000 0.315 0.815\nCe -0.000 0.685 0.185\nTh -0.000 0.186 0.314\nTh 0.000 0.814 0.686\nB 0.799 0.500 0.500\nB 0.799 -0.000 -0.000\nB 0.201 0.500 0.500\nB 0.201 -0.000 -0.000\nB 0.500 0.537 0.676\nB 0.500 0.463 0.324\nB 0.500 0.959 0.175\nB 0.500 0.041 0.825\nB 0.500 0.675 0.459\nB 0.500 0.325 0.541\nB 0.500 0.176 0.037\nB 0.500 0.824 0.963\nB 0.500 0.089 0.589\nB 0.500 0.911 0.411\nB 0.500 0.411 0.089\nB 0.500 0.589 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2CdSn.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.7\u00b0(0.18), 59.4\u00b0(0.41), 69.8\u00b0(0.13), 79.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40911", "output": "5.39 5.39 5.39\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nCd 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3WO6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.37), 18.6\u00b0(0.56), 23.2\u00b0(0.22), 25.9\u00b0(0.66), 28.7\u00b0(0.61), 29.5\u00b0(0.28), 31.4\u00b0(0.33), 31.7\u00b0(1.0), 32.8\u00b0(0.26), 41.1\u00b0(0.3), 42.0\u00b0(0.53), 48.8\u00b0(0.37), 49.8\u00b0(0.29), 51.0\u00b0(0.23), 53.3\u00b0(0.14), 57.9\u00b0(0.1), 59.4\u00b0(0.23), 61.1\u00b0(0.07), 62.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46289", "output": "6.88 6.88 6.88\n91 91 91\nSr 0.436 0.935 0.746\nSr 0.254 0.564 0.065\nSr 0.065 0.254 0.564\nSr 0.935 0.746 0.436\nSr 0.746 0.436 0.935\nSr 0.564 0.065 0.254\nW 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.771 0.453 0.574\nO 0.932 0.729 0.058\nO 0.426 0.229 0.547\nO 0.547 0.426 0.229\nO 0.453 0.574 0.771\nO 0.271 0.942 0.068\nO 0.068 0.271 0.942\nO 0.229 0.547 0.426\nO 0.729 0.058 0.932\nO 0.058 0.932 0.729\nO 0.574 0.771 0.453\nO 0.942 0.068 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2VIn.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.13), 28.9\u00b0(0.05), 41.3\u00b0(1.0), 59.9\u00b0(0.15), 75.3\u00b0(0.29), 89.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107249", "output": "4.37 4.37 4.37\n60 60 60\nMn 0.250 0.250 0.250\nMn 0.750 0.750 0.750\nV 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 37.6\u00b0(0.81), 46.4\u00b0(0.15), 54.3\u00b0(0.19), 61.3\u00b0(0.25), 67.8\u00b0(0.16), 68.1\u00b0(0.15), 80.4\u00b0(0.07), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176098", "output": "4.76 4.80 6.76\n90 89 90\nRb 0.250 0.750 0.000\nRb 0.250 0.750 0.500\nRb 0.750 0.250 0.500\nRb 0.750 0.250 -0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPdF3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.06), 29.4\u00b0(1.0), 36.2\u00b0(0.11), 42.0\u00b0(0.33), 52.1\u00b0(0.43), 60.9\u00b0(0.21), 69.0\u00b0(0.19), 76.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36999", "output": "4.30 4.30 4.30\n89 90 89\nTl 1.000 0.998 0.988\nPd 0.500 0.498 0.488\nF -0.000 0.498 0.488\nF 0.500 0.498 0.988\nF 0.500 0.998 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Sb.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.1), 33.8\u00b0(0.08), 41.8\u00b0(1.0), 48.6\u00b0(0.49), 71.2\u00b0(0.3), 86.1\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38647", "output": "3.75 3.75 3.75\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSeS.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.09), 11.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29042", "output": "3.40 3.40 38.68\n90 90 120\nTe 0.667 0.333 0.046\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.518\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.239\nS 0.333 0.667 0.696\nS 0.333 0.667 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W2SeS3.\nThe XRD pattern shows main peaks at: 2.9\u00b0(1.0), 5.8\u00b0(0.43), 8.7\u00b0(0.19), 11.6\u00b0(0.13), 14.5\u00b0(0.37), 32.0\u00b0(0.11), 32.6\u00b0(0.08), 33.3\u00b0(0.07), 57.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28827", "output": "3.23 3.23 30.62\n89 90 119\nW 0.332 0.664 0.068\nW 0.334 0.669 0.476\nW 0.668 0.336 0.271\nW 0.665 0.331 0.687\nSe 0.331 0.662 0.743\nSe 0.333 0.667 0.631\nS 0.334 0.667 0.322\nS 0.666 0.333 0.017\nS 0.669 0.338 0.425\nS 0.664 0.329 0.119\nS 0.666 0.333 0.527\nS 0.336 0.672 0.220"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Sm.\nThe XRD pattern shows main peaks at: 26.5\u00b0(1.0), 30.7\u00b0(0.5), 43.9\u00b0(0.37), 52.0\u00b0(0.45), 54.5\u00b0(0.13), 63.9\u00b0(0.06), 70.4\u00b0(0.19), 72.5\u00b0(0.17), 80.8\u00b0(0.12), 86.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109502", "output": "5.83 5.83 5.83\n90 90 90\nBa 0.000 0.500 0.500\nBa 0.500 0.000 0.500\nBa 0.500 0.500 0.000\nSm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaPb.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.4), 21.5\u00b0(0.54), 26.8\u00b0(0.42), 27.2\u00b0(0.15), 27.7\u00b0(1.0), 31.5\u00b0(0.15), 32.3\u00b0(0.37), 33.6\u00b0(0.37), 35.5\u00b0(0.22), 35.9\u00b0(0.15), 38.3\u00b0(0.17), 39.9\u00b0(0.17), 46.8\u00b0(0.1), 49.7\u00b0(0.18), 51.0\u00b0(0.1), 51.6\u00b0(0.11), 55.2\u00b0(0.15), 56.6\u00b0(0.13), 57.8\u00b0(0.1), 59.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140173", "output": "5.33 8.90 9.72\n90 90 90\nBa 0.250 0.521 0.319\nBa 0.250 0.021 0.181\nBa 0.750 0.479 0.681\nBa 0.750 0.979 0.819\nCa 0.250 0.644 0.928\nCa 0.250 0.144 0.572\nCa 0.750 0.356 0.072\nCa 0.750 0.856 0.428\nPb 0.250 0.275 0.892\nPb 0.250 0.775 0.608\nPb 0.750 0.725 0.108\nPb 0.750 0.225 0.392"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBF2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.1), 32.4\u00b0(0.26), 41.6\u00b0(1.0), 42.7\u00b0(0.54), 46.9\u00b0(0.14), 49.9\u00b0(0.59), 57.3\u00b0(0.06), 61.7\u00b0(0.07), 67.9\u00b0(0.05), 71.4\u00b0(0.3), 75.1\u00b0(0.25), 76.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182386", "output": "5.71 5.71 5.71\n25 25 25\nLi 0.500 0.500 0.500\nB -0.000 -0.000 -0.000\nF 0.097 0.097 0.097\nF 0.903 0.903 0.903"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLaMgTaO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.42), 31.6\u00b0(1.0), 37.3\u00b0(0.18), 45.3\u00b0(0.27), 56.4\u00b0(0.26), 66.1\u00b0(0.07), 75.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142772", "output": "5.69 5.65 9.79\n54 90 90\nSr 0.277 0.255 0.750\nSr 0.723 0.255 0.250\nLa 0.213 0.744 0.248\nLa 0.787 0.744 0.748\nMg 0.252 1.000 0.500\nMg 0.748 1.000 1.000\nTa 0.747 0.500 0.499\nTa 0.253 0.500 0.999\nO 0.537 0.340 0.958\nO 0.463 0.340 0.458\nO 0.456 0.742 0.042\nO 0.544 0.742 0.542\nO 0.036 0.260 0.966\nO 0.266 0.172 0.245\nO 0.230 0.809 0.755\nO 0.770 0.809 0.255\nO 0.022 0.677 0.538\nO 0.734 0.172 0.745\nO 0.964 0.260 0.466\nO 0.978 0.677 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPd3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.18), 32.5\u00b0(0.13), 40.0\u00b0(1.0), 46.6\u00b0(0.46), 52.4\u00b0(0.07), 57.9\u00b0(0.06), 68.0\u00b0(0.29), 81.9\u00b0(0.38), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126450", "output": "3.90 3.90 3.90\n90 90 90\nAl 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPd.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 46.6\u00b0(0.17), 58.0\u00b0(0.37), 68.1\u00b0(0.11), 77.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128907", "output": "3.90 3.90 3.90\n90 90 90\nBa 0.500 0.500 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe5NiO8.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.15), 31.2\u00b0(0.25), 31.9\u00b0(0.27), 36.6\u00b0(0.48), 37.2\u00b0(1.0), 39.1\u00b0(0.12), 45.2\u00b0(0.4), 59.3\u00b0(0.14), 59.9\u00b0(0.24), 60.3\u00b0(0.21), 65.0\u00b0(0.4), 66.6\u00b0(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122484", "output": "5.74 5.74 5.74\n58 58 58\nFe 0.125 0.125 0.125\nFe 0.875 0.875 0.875\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.500 -0.000 0.500\nNi 0.500 0.500 0.500\nO 0.257 0.257 0.257\nO 0.729 0.252 0.252\nO 0.252 0.252 0.729\nO 0.252 0.729 0.252\nO 0.743 0.743 0.743\nO 0.271 0.748 0.748\nO 0.748 0.748 0.271\nO 0.748 0.271 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSI.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.74), 18.0\u00b0(0.43), 27.1\u00b0(0.42), 27.5\u00b0(1.0), 29.0\u00b0(0.24), 33.1\u00b0(0.4), 39.0\u00b0(0.63), 39.3\u00b0(0.41), 40.4\u00b0(0.1), 43.6\u00b0(0.18), 46.0\u00b0(0.09), 48.4\u00b0(0.34), 54.5\u00b0(0.21), 56.8\u00b0(0.13), 62.1\u00b0(0.15), 64.2\u00b0(0.21), 67.4\u00b0(0.1), 71.1\u00b0(0.23), 76.0\u00b0(0.08), 82.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138246", "output": "3.24 3.24 9.86\n90 90 90\nBi 0.000 0.000 0.384\nS 0.000 0.000 0.642\nI 0.000 0.000 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmGeRh.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.12), 33.6\u00b0(0.07), 34.4\u00b0(0.58), 35.7\u00b0(1.0), 38.2\u00b0(0.2), 41.7\u00b0(0.47), 42.3\u00b0(0.4), 55.0\u00b0(0.06), 56.4\u00b0(0.17), 58.3\u00b0(0.12), 59.6\u00b0(0.14), 60.7\u00b0(0.14), 63.2\u00b0(0.09), 68.3\u00b0(0.26), 72.3\u00b0(0.07), 73.1\u00b0(0.12), 75.7\u00b0(0.06), 77.0\u00b0(0.07), 77.7\u00b0(0.07), 79.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23850", "output": "4.27 6.82 7.53\n90 90 90\nTm 0.250 0.004 0.804\nTm 0.750 0.996 0.196\nTm 0.250 0.504 0.696\nTm 0.750 0.496 0.304\nGe 0.250 0.285 0.106\nGe 0.750 0.715 0.894\nGe 0.250 0.785 0.394\nGe 0.750 0.215 0.606\nRh 0.750 0.841 0.568\nRh 0.250 0.159 0.432\nRh 0.750 0.341 0.932\nRh 0.250 0.659 0.068"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFe2Se4.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.16), 16.3\u00b0(0.09), 31.7\u00b0(0.08), 32.5\u00b0(0.29), 33.1\u00b0(1.0), 35.0\u00b0(0.08), 39.5\u00b0(0.09), 42.8\u00b0(0.21), 43.5\u00b0(0.52), 43.8\u00b0(0.41), 45.4\u00b0(0.07), 50.9\u00b0(0.48), 52.1\u00b0(0.25), 56.7\u00b0(0.09), 57.8\u00b0(0.17), 63.0\u00b0(0.15), 66.3\u00b0(0.1), 70.2\u00b0(0.07), 83.5\u00b0(0.08), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94914", "output": "3.51 6.26 6.64\n117 105 90\nV 0.000 0.000 0.000\nFe 0.747 0.697 0.495\nFe 0.253 0.303 0.505\nSe 0.639 0.977 0.277\nSe 0.361 0.023 0.723\nSe 0.885 0.541 0.771\nSe 0.115 0.459 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti5CN4.\nThe XRD pattern shows main peaks at: 36.5\u00b0(0.71), 42.4\u00b0(1.0), 61.5\u00b0(0.28), 73.7\u00b0(0.06), 77.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101101", "output": "12.44 12.44 12.44\n13 13 13\nTi 0.601 0.601 0.601\nTi 0.000 0.000 0.000\nTi 0.399 0.399 0.399\nTi 0.200 0.200 0.200\nTi 0.800 0.800 0.800\nC 0.500 0.500 0.500\nN 0.099 0.099 0.099\nN 0.700 0.700 0.700\nN 0.300 0.300 0.300\nN 0.901 0.901 0.901"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNi2Ge2.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.28), 35.1\u00b0(1.0), 35.8\u00b0(0.92), 43.7\u00b0(0.74), 48.6\u00b0(0.11), 51.8\u00b0(0.25), 57.2\u00b0(0.47), 63.5\u00b0(0.22), 65.7\u00b0(0.19), 74.7\u00b0(0.11), 78.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15188", "output": "4.14 4.14 5.69\n111 111 90\nCe 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nGe 0.630 0.630 0.261\nGe 0.370 0.370 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Tl.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.23), 29.7\u00b0(0.24), 30.7\u00b0(1.0), 40.4\u00b0(0.16), 47.3\u00b0(0.2), 53.4\u00b0(0.2), 56.8\u00b0(0.21), 57.4\u00b0(0.16), 74.0\u00b0(0.08), 81.2\u00b0(0.08), 85.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37979", "output": "7.69 7.69 6.01\n90 90 119\nAc 0.825 0.175 0.250\nAc 0.825 0.651 0.250\nAc 0.349 0.175 0.250\nAc 0.175 0.825 0.750\nAc 0.175 0.349 0.750\nAc 0.651 0.825 0.750\nTl 0.667 0.333 0.750\nTl 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBi4Te.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.66), 32.3\u00b0(1.0), 33.8\u00b0(0.75), 39.2\u00b0(0.28), 42.9\u00b0(0.19), 51.7\u00b0(0.32), 56.6\u00b0(0.36), 59.5\u00b0(0.15), 66.7\u00b0(0.13), 67.6\u00b0(0.33), 71.0\u00b0(0.07), 73.6\u00b0(0.08), 80.2\u00b0(0.23), 84.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70812", "output": "6.50 6.50 6.50\n60 60 60\nBe 0.000 0.000 0.000\nBi 0.625 0.126 0.625\nBi 0.126 0.625 0.625\nBi 0.625 0.625 0.625\nBi 0.625 0.625 0.126\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSn2.\nThe XRD pattern shows main peaks at: 32.9\u00b0(0.13), 34.4\u00b0(1.0), 38.3\u00b0(0.21), 43.0\u00b0(0.49), 58.9\u00b0(0.05), 59.8\u00b0(0.39), 65.9\u00b0(0.08), 69.2\u00b0(0.21), 79.6\u00b0(0.19), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93367", "output": "5.43 5.43 5.43\n104 104 119\nMn 0.750 0.750 0.000\nMn 0.250 0.250 0.000\nSn 0.835 0.335 0.170\nSn 0.165 0.665 0.830\nSn 0.665 0.835 0.500\nSn 0.335 0.165 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3GaN.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 38.0\u00b0(0.55), 54.9\u00b0(0.38), 65.4\u00b0(0.39), 68.7\u00b0(0.12), 81.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187943", "output": "4.73 4.73 4.73\n90 90 90\nY 0.500 0.500 0.000\nY 0.000 0.500 0.500\nY 0.500 0.000 0.500\nGa 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.09), 21.2\u00b0(0.3), 22.1\u00b0(0.7), 22.6\u00b0(0.69), 24.7\u00b0(0.88), 25.2\u00b0(0.22), 26.4\u00b0(1.0), 29.7\u00b0(0.17), 30.9\u00b0(0.09), 31.9\u00b0(0.25), 34.6\u00b0(0.06), 35.2\u00b0(0.09), 37.2\u00b0(0.07), 38.1\u00b0(0.18), 40.0\u00b0(0.16), 40.6\u00b0(0.2), 44.6\u00b0(0.32), 46.3\u00b0(0.24), 47.6\u00b0(0.32), 62.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90674", "output": "4.50 11.45 11.35\n90 90 90\nK 0.750 0.493 0.681\nK 0.750 0.993 0.819\nK 0.250 0.507 0.319\nK 0.250 0.007 0.181\nK 0.750 0.318 0.022\nK 0.750 0.818 0.478\nK 0.250 0.682 0.978\nK 0.250 0.182 0.522"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScCu3Se4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.18), 24.5\u00b0(0.97), 35.0\u00b0(0.12), 40.6\u00b0(1.0), 48.0\u00b0(0.45), 54.6\u00b0(0.08), 58.8\u00b0(0.14), 62.7\u00b0(0.07), 64.6\u00b0(0.14), 73.9\u00b0(0.26), 77.4\u00b0(0.06), 79.2\u00b0(0.11), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109916", "output": "6.29 6.29 6.29\n90 90 90\nBa 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.226 0.226 0.226\nSe 0.774 0.774 0.226\nSe 0.226 0.774 0.774\nSe 0.774 0.226 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAsPd2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.23), 28.4\u00b0(0.08), 35.3\u00b0(0.76), 37.5\u00b0(1.0), 38.1\u00b0(0.07), 42.0\u00b0(0.05), 49.4\u00b0(0.13), 50.8\u00b0(0.26), 56.0\u00b0(0.08), 63.2\u00b0(0.05), 64.8\u00b0(0.37), 69.0\u00b0(0.07), 73.6\u00b0(0.08), 74.8\u00b0(0.09), 79.9\u00b0(0.05), 85.5\u00b0(0.13), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186914", "output": "3.59 3.59 6.45\n90 90 90\nSr 0.500 0.500 0.612\nAs -0.000 0.000 0.958\nPd -0.000 0.000 0.337\nPd 0.500 0.500 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSeBr.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.63), 22.2\u00b0(1.0), 31.1\u00b0(0.47), 37.9\u00b0(0.7), 44.3\u00b0(0.94), 45.2\u00b0(0.14), 49.8\u00b0(0.13), 50.6\u00b0(0.11), 60.4\u00b0(0.37), 64.2\u00b0(0.12), 68.4\u00b0(0.13), 72.9\u00b0(0.21), 80.9\u00b0(0.05), 82.9\u00b0(0.15), 85.2\u00b0(0.14), 85.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134014", "output": "4.75 4.75 4.01\n90 90 120\nBe 0.000 0.000 0.000\nSe 0.667 0.333 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGa2H2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.09), 30.9\u00b0(1.0), 39.0\u00b0(0.17), 42.2\u00b0(0.41), 53.2\u00b0(0.21), 58.8\u00b0(0.29), 65.7\u00b0(0.12), 70.2\u00b0(0.19), 77.2\u00b0(0.06), 81.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193498", "output": "4.28 4.28 4.62\n90 90 120\nH 0.333 0.667 0.057\nH 0.667 0.333 0.943\nGa 0.333 0.667 0.488\nGa 0.667 0.333 0.512\nLa 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta5GeB2.\nThe XRD pattern shows main peaks at: 30.7\u00b0(0.18), 32.8\u00b0(0.87), 36.9\u00b0(0.49), 39.6\u00b0(1.0), 40.6\u00b0(0.18), 42.3\u00b0(0.64), 45.7\u00b0(0.59), 46.8\u00b0(0.06), 63.9\u00b0(0.1), 65.1\u00b0(0.27), 67.8\u00b0(0.17), 71.5\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168294", "output": "6.28 6.28 7.33\n115 115 90\nTa 0.698 0.528 0.725\nTa 0.028 0.198 0.725\nTa 0.528 0.028 0.725\nTa 0.198 0.698 0.725\nTa 0.302 0.472 0.275\nTa 0.972 0.802 0.275\nTa 0.472 0.972 0.275\nTa 0.802 0.302 0.275\nTa 0.500 0.500 0.000\nTa 0.000 -0.000 0.000\nGe 0.250 0.250 0.500\nGe 0.750 0.750 0.500\nB 0.622 0.878 0.000\nB 0.378 0.122 0.000\nB 0.878 0.378 0.000\nB 0.122 0.622 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfHg.\nThe XRD pattern shows main peaks at: 33.0\u00b0(0.22), 35.6\u00b0(0.24), 37.6\u00b0(1.0), 49.3\u00b0(0.15), 58.9\u00b0(0.17), 65.2\u00b0(0.2), 70.7\u00b0(0.22), 72.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123740", "output": "3.14 3.14 5.05\n90 90 119\nHf 0.333 0.667 0.750\nHg 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGe2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.09), 29.0\u00b0(0.07), 33.5\u00b0(0.05), 35.9\u00b0(0.2), 37.5\u00b0(1.0), 43.2\u00b0(0.07), 46.6\u00b0(0.15), 47.6\u00b0(0.14), 54.4\u00b0(0.07), 60.2\u00b0(0.09), 61.0\u00b0(0.08), 65.6\u00b0(0.07), 68.8\u00b0(0.09), 80.3\u00b0(0.14), 81.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15932", "output": "3.82 3.90 7.75\n104 90 90\nSc 0.750 0.102 0.204\nSc 0.250 0.898 0.796\nGe 0.750 0.442 0.884\nGe 0.250 0.558 0.116\nGe 0.750 0.749 0.497\nGe 0.250 0.251 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Sb3Ru.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.12), 34.9\u00b0(0.82), 35.7\u00b0(0.76), 36.8\u00b0(1.0), 46.0\u00b0(0.24), 52.2\u00b0(0.24), 56.9\u00b0(0.19), 63.2\u00b0(0.1), 70.0\u00b0(0.08), 74.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132990", "output": "8.72 8.72 5.89\n90 90 120\nZr 0.667 0.333 0.500\nZr -0.000 0.744 0.750\nZr 0.256 0.256 0.750\nZr 0.000 0.256 0.250\nZr 0.256 0.000 0.250\nZr 0.744 -0.000 0.750\nZr 0.667 0.333 0.000\nZr 0.333 0.667 0.000\nZr 0.333 0.667 0.500\nZr 0.744 0.744 0.250\nSb 0.393 0.393 0.250\nSb 0.607 -0.000 0.250\nSb -0.000 0.607 0.250\nSb 0.607 0.607 0.750\nSb 0.393 0.000 0.750\nSb 0.000 0.393 0.750\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyFe2B2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.93), 38.2\u00b0(0.54), 38.7\u00b0(0.29), 40.3\u00b0(1.0), 50.5\u00b0(0.33), 55.5\u00b0(0.15), 57.9\u00b0(0.25), 65.1\u00b0(0.21), 65.4\u00b0(0.24), 71.1\u00b0(0.2), 74.2\u00b0(0.1), 78.3\u00b0(0.11), 87.0\u00b0(0.11), 88.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62335", "output": "5.31 5.31 5.31\n140 140 57\nDy 0.000 0.000 0.000\nFe 0.250 0.750 0.500\nFe 0.750 0.250 0.500\nB 0.660 0.660 0.000\nB 0.340 0.340 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeMo3.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.39), 37.1\u00b0(0.1), 41.7\u00b0(1.0), 45.9\u00b0(0.21), 53.5\u00b0(0.05), 60.4\u00b0(0.07), 66.9\u00b0(0.17), 70.0\u00b0(0.2), 73.1\u00b0(0.1), 79.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16457", "output": "4.84 4.84 4.84\n90 90 90\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.500\nMo 0.250 0.000 0.500\nMo 0.750 0.000 0.500\nMo 0.000 0.500 0.250\nMo 0.000 0.500 0.750\nMo 0.500 0.750 0.000\nMo 0.500 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be12Co.\nThe XRD pattern shows main peaks at: 17.6\u00b0(1.0), 25.1\u00b0(0.88), 35.7\u00b0(0.92), 40.0\u00b0(0.34), 44.1\u00b0(0.43), 48.1\u00b0(0.14), 51.3\u00b0(0.77), 54.6\u00b0(0.08), 57.9\u00b0(0.07), 61.3\u00b0(0.17), 66.9\u00b0(0.08), 69.9\u00b0(0.16), 72.9\u00b0(0.06), 75.7\u00b0(0.12), 78.2\u00b0(0.06), 81.6\u00b0(0.06), 83.9\u00b0(0.08), 86.3\u00b0(0.11), 86.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153137", "output": "5.44 5.44 5.44\n98 98 135\nBe -0.000 0.500 -0.000\nBe 0.500 -0.000 0.000\nBe 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nBe 0.656 -0.000 0.656\nBe 0.344 -0.000 0.344\nBe 0.000 0.344 0.344\nBe 0.000 0.656 0.656\nBe 0.714 0.500 0.214\nBe 0.286 0.500 0.786\nBe 0.500 0.286 0.786\nBe 0.500 0.714 0.214\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2HgPb.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.89), 29.9\u00b0(0.89), 32.0\u00b0(1.0), 32.4\u00b0(0.48), 39.6\u00b0(0.26), 40.0\u00b0(0.52), 44.7\u00b0(0.24), 51.7\u00b0(0.35), 55.7\u00b0(0.16), 60.8\u00b0(0.1), 62.3\u00b0(0.15), 63.0\u00b0(0.15), 67.0\u00b0(0.21), 67.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80762", "output": "12.00 8.54 8.54\n23 19 19\nMg 0.715 0.029 0.029\nMg 0.285 -0.029 -0.029\nHg 0.000 0.000 0.000\nPb 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 58.0\u00b0(0.17), 72.9\u00b0(0.35), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189723", "output": "4.50 4.50 4.50\n60 60 60\nMo -0.000 -0.000 -0.000\nW 0.750 0.750 0.750\nW 0.500 0.500 0.500\nW 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CrRh.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.4), 31.2\u00b0(0.54), 33.1\u00b0(0.97), 36.8\u00b0(0.16), 46.2\u00b0(1.0), 47.6\u00b0(0.42), 50.3\u00b0(0.08), 58.0\u00b0(0.38), 59.3\u00b0(0.05), 65.2\u00b0(0.08), 69.5\u00b0(0.16), 75.1\u00b0(0.17), 78.2\u00b0(0.15), 79.2\u00b0(0.14), 84.6\u00b0(0.15), 87.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68391", "output": "2.70 2.70 5.73\n90 90 90\nBe 0.000 0.000 0.732\nBe 0.000 0.000 0.268\nCr 0.500 0.500 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2TlCd.\nThe XRD pattern shows main peaks at: 33.4\u00b0(1.0), 48.0\u00b0(0.17), 59.7\u00b0(0.37), 70.2\u00b0(0.11), 80.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100599", "output": "5.36 5.36 5.36\n60 60 60\nEu 0.250 0.250 0.250\nEu 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAl2Zn.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.88), 39.1\u00b0(1.0), 40.5\u00b0(0.25), 45.0\u00b0(0.18), 45.6\u00b0(0.35), 52.7\u00b0(0.23), 66.0\u00b0(0.22), 66.5\u00b0(0.11), 79.0\u00b0(0.13), 79.9\u00b0(0.25), 83.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188307", "output": "4.91 4.91 4.91\n132 132 69\nZn 0.750 0.250 0.500\nAl -0.000 -0.000 -0.000\nAl 0.500 0.500 0.000\nLi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCu2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.12), 33.5\u00b0(1.0), 41.8\u00b0(0.36), 47.7\u00b0(0.12), 54.5\u00b0(0.17), 65.2\u00b0(0.2), 71.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181577", "output": "4.32 5.77 3.81\n131 89 68\nLa 0.824 0.030 0.130\nCu 0.157 0.363 0.963\nCu 0.491 0.698 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In7Pt3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.1), 22.7\u00b0(0.3), 32.3\u00b0(0.31), 39.8\u00b0(1.0), 46.3\u00b0(0.19), 57.6\u00b0(0.15), 72.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163315", "output": "8.32 8.32 8.32\n109 109 109\nIn 0.500 0.750 0.250\nIn 0.750 0.500 0.250\nIn 0.250 0.750 0.500\nIn 0.250 0.500 0.750\nIn 0.500 0.250 0.750\nIn 0.750 0.250 0.500\nIn 0.673 0.000 0.000\nIn 0.000 0.673 0.000\nIn 0.000 0.000 0.673\nIn 0.327 0.327 0.327\nIn 0.327 -0.000 -0.000\nIn -0.000 0.327 -0.000\nIn -0.000 -0.000 0.327\nIn 0.673 0.673 0.673\nPt 0.000 0.344 0.344\nPt 0.656 -0.000 0.656\nPt 0.656 0.656 -0.000\nPt -0.000 0.656 0.656\nPt 0.344 0.000 0.344\nPt 0.344 0.344 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcN.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.34), 36.3\u00b0(1.0), 47.5\u00b0(0.17), 56.7\u00b0(0.39), 60.6\u00b0(0.07), 69.4\u00b0(0.09), 77.0\u00b0(0.09), 80.4\u00b0(0.08), 80.9\u00b0(0.19), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37060", "output": "2.71 2.71 6.11\n90 90 90\nTc 0.500 0.000 0.500\nTc 0.000 0.500 0.000\nN 0.000 0.000 0.750\nN 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2H2O5.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.24), 15.5\u00b0(0.24), 23.2\u00b0(1.0), 23.7\u00b0(0.32), 24.5\u00b0(0.66), 25.7\u00b0(0.09), 28.9\u00b0(0.07), 31.8\u00b0(0.07), 37.5\u00b0(0.16), 38.5\u00b0(0.12), 40.3\u00b0(0.06), 42.4\u00b0(0.07), 54.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85508", "output": "8.00 8.65 8.67\n138 57 147\nSi 0.654 0.139 0.717\nSi 0.357 0.880 0.326\nSi 0.844 0.055 0.018\nSi 0.156 0.958 0.000\nH 0.140 0.613 0.485\nH 0.668 0.842 0.647\nH 0.465 0.457 0.658\nH 0.167 0.044 0.326\nO 0.309 0.096 0.463\nO 0.731 -0.050 0.590\nO 0.927 0.518 0.765\nO 0.699 0.069 0.251\nO 0.352 0.847 0.511\nO 0.510 0.176 0.949\nO 0.067 0.052 -0.027\nO 0.577 0.721 0.787\nO 0.070 0.444 0.102\nO 0.117 0.055 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAlNiF6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.05), 25.2\u00b0(0.24), 29.7\u00b0(1.0), 31.0\u00b0(0.2), 36.0\u00b0(0.06), 39.4\u00b0(0.13), 47.3\u00b0(0.2), 51.8\u00b0(0.38), 58.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144344", "output": "7.05 7.05 7.05\n119 119 90\nRb 0.631 0.881 0.750\nRb 0.369 0.119 0.250\nAl -0.000 0.500 -0.000\nAl -0.000 -0.000 0.500\nNi 0.500 0.500 -0.000\nNi -0.000 0.500 0.500\nF 0.307 0.591 0.148\nF 0.942 0.159 0.352\nF 0.341 0.591 0.750\nF 0.956 0.206 0.750\nF 0.058 0.409 0.216\nF 0.058 0.841 0.648\nF 0.693 0.409 0.852\nF 0.307 0.159 0.716\nF 0.659 0.409 0.250\nF 0.044 0.794 0.250\nF 0.693 0.841 0.284\nF 0.942 0.591 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3SOF5.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.3), 18.9\u00b0(0.36), 26.5\u00b0(0.42), 28.9\u00b0(1.0), 30.8\u00b0(0.73), 32.8\u00b0(0.5), 38.1\u00b0(0.33), 39.6\u00b0(0.05), 41.2\u00b0(0.14), 44.5\u00b0(0.06), 47.3\u00b0(0.33), 49.5\u00b0(0.25), 51.0\u00b0(0.22), 51.5\u00b0(0.35), 54.9\u00b0(0.2), 55.3\u00b0(0.11), 57.4\u00b0(0.11), 58.3\u00b0(0.3), 59.8\u00b0(0.05), 74.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170097", "output": "3.68 9.42 9.36\n60 90 90\nTb 0.750 0.133 0.585\nTb 0.750 0.271 0.132\nTb 0.750 0.586 0.298\nTb 0.250 0.896 0.404\nTb 0.250 0.715 0.877\nTb 0.250 0.403 0.705\nS 0.750 0.668 0.671\nS 0.250 0.338 0.327\nO 0.750 0.387 0.564\nO 0.750 0.052 0.384\nF 0.750 0.881 0.844\nF 0.750 0.271 0.888\nF 0.750 0.840 0.271\nF 0.250 0.117 0.143\nF 0.250 0.718 0.120\nF 0.250 0.147 0.732\nF 0.750 0.566 0.047\nF 0.250 0.626 0.431\nF 0.250 0.952 0.623\nF 0.250 0.432 0.955"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCdPt.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.13), 22.3\u00b0(0.3), 23.6\u00b0(0.52), 25.3\u00b0(0.15), 31.0\u00b0(0.64), 32.6\u00b0(1.0), 36.9\u00b0(0.66), 38.8\u00b0(0.42), 40.2\u00b0(0.5), 41.4\u00b0(0.49), 42.4\u00b0(0.25), 44.2\u00b0(0.2), 47.2\u00b0(0.17), 48.2\u00b0(0.11), 55.9\u00b0(0.14), 59.1\u00b0(0.36), 59.8\u00b0(0.13), 66.1\u00b0(0.2), 68.4\u00b0(0.12), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169481", "output": "4.48 7.56 8.71\n90 90 90\nSr 0.750 0.470 0.182\nSr 0.750 0.970 0.318\nSr 0.250 0.530 0.818\nSr 0.250 0.030 0.682\nCd 0.750 0.355 0.566\nCd 0.750 0.855 0.934\nCd 0.250 0.645 0.434\nCd 0.250 0.145 0.066\nPt 0.750 0.234 0.877\nPt 0.750 0.734 0.623\nPt 0.250 0.766 0.123\nPt 0.250 0.266 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrGaAu.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.34), 26.3\u00b0(0.14), 27.0\u00b0(0.1), 35.6\u00b0(1.0), 41.3\u00b0(0.75), 46.9\u00b0(0.19), 49.6\u00b0(0.17), 54.2\u00b0(0.06), 55.6\u00b0(0.29), 64.2\u00b0(0.08), 70.3\u00b0(0.17), 71.5\u00b0(0.28), 74.4\u00b0(0.1), 75.2\u00b0(0.14), 79.2\u00b0(0.09), 88.8\u00b0(0.07), 89.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16879", "output": "4.38 4.38 6.77\n90 90 119\nZr 0.000 0.000 0.500\nZr 0.000 0.000 0.000\nGa 0.667 0.333 0.787\nGa 0.667 0.333 0.213\nAu 0.333 0.667 0.285\nAu 0.333 0.667 0.715"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSb.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.97), 27.4\u00b0(0.21), 28.1\u00b0(0.57), 34.9\u00b0(1.0), 41.7\u00b0(0.21), 43.1\u00b0(0.34), 45.4\u00b0(0.92), 56.6\u00b0(0.15), 58.1\u00b0(0.06), 62.6\u00b0(0.18), 69.6\u00b0(0.21), 70.0\u00b0(0.26), 72.7\u00b0(0.1), 73.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107525", "output": "4.35 4.35 4.35\n72 72 72\nSn 0.347 0.347 0.347\nSb 0.653 0.653 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFeP.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.55), 39.9\u00b0(1.0), 47.2\u00b0(0.26), 57.7\u00b0(0.15), 63.5\u00b0(0.1), 72.5\u00b0(0.3), 77.7\u00b0(0.07), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51100", "output": "4.52 4.52 4.52\n60 60 60\nK 0.000 0.000 0.000\nFe 0.250 0.250 0.250\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAlH6.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.76), 27.3\u00b0(1.0), 32.4\u00b0(0.62), 34.7\u00b0(0.23), 42.9\u00b0(0.33), 44.7\u00b0(0.26), 48.2\u00b0(0.2), 51.6\u00b0(0.49), 56.3\u00b0(0.13), 60.8\u00b0(0.19), 66.5\u00b0(0.2), 67.9\u00b0(0.07), 73.3\u00b0(0.07), 74.6\u00b0(0.15), 77.2\u00b0(0.11), 79.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91520", "output": "4.32 4.32 4.32\n98 98 98\nLa 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.938 0.292 0.292\nH 0.292 0.292 0.938\nH 0.292 0.938 0.292\nH 0.062 0.708 0.708\nH 0.708 0.708 0.062\nH 0.708 0.062 0.708"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGeF.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.73), 24.9\u00b0(0.32), 30.4\u00b0(1.0), 32.9\u00b0(0.27), 37.7\u00b0(0.13), 39.7\u00b0(0.38), 43.5\u00b0(0.33), 45.4\u00b0(0.11), 49.2\u00b0(0.23), 50.8\u00b0(0.19), 58.9\u00b0(0.12), 60.6\u00b0(0.18), 63.3\u00b0(0.1), 69.3\u00b0(0.12), 71.8\u00b0(0.14), 73.2\u00b0(0.06), 76.1\u00b0(0.05), 77.3\u00b0(0.11), 84.1\u00b0(0.09), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134736", "output": "2.94 2.94 7.15\n90 90 90\nNa 0.000 0.000 0.002\nGe 0.000 0.000 0.562\nF 0.000 0.000 0.294"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BXe.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.86), 27.7\u00b0(0.63), 29.9\u00b0(0.21), 31.5\u00b0(1.0), 41.2\u00b0(0.43), 45.5\u00b0(0.05), 48.9\u00b0(0.14), 51.4\u00b0(0.21), 54.1\u00b0(0.22), 57.2\u00b0(0.08), 58.4\u00b0(0.18), 59.4\u00b0(0.16), 65.8\u00b0(0.1), 69.3\u00b0(0.1), 75.9\u00b0(0.08), 80.4\u00b0(0.12), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128544", "output": "3.72 3.72 5.98\n90 90 119\nB 0.333 0.667 0.250\nXe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSbAs.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.1), 21.1\u00b0(0.12), 30.3\u00b0(1.0), 31.8\u00b0(0.36), 37.2\u00b0(0.11), 43.4\u00b0(0.37), 44.5\u00b0(0.57), 48.7\u00b0(0.05), 54.8\u00b0(0.31), 63.0\u00b0(0.11), 71.5\u00b0(0.15), 72.4\u00b0(0.13), 80.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137187", "output": "2.95 2.95 8.43\n90 90 90\nZn 0.000 0.000 0.631\nSb 0.000 0.000 0.310\nAs 0.000 0.000 -0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFe4Ge.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.38), 27.0\u00b0(0.15), 38.5\u00b0(0.17), 45.5\u00b0(1.0), 47.6\u00b0(0.53), 55.6\u00b0(0.09), 61.1\u00b0(0.07), 62.8\u00b0(0.05), 69.6\u00b0(0.05), 74.5\u00b0(0.27), 82.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64918", "output": "4.68 4.68 4.68\n60 60 60\nBe 0.000 0.000 0.000\nFe 0.374 0.374 0.374\nFe 0.374 0.877 0.374\nFe 0.374 0.374 0.877\nFe 0.877 0.374 0.374\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3FeOF4.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.62), 18.4\u00b0(0.87), 25.1\u00b0(0.29), 26.5\u00b0(0.34), 27.2\u00b0(1.0), 27.5\u00b0(0.57), 37.3\u00b0(0.16), 38.5\u00b0(0.2), 40.1\u00b0(0.63), 42.5\u00b0(0.59), 45.6\u00b0(0.11), 47.4\u00b0(0.16), 49.3\u00b0(0.41), 54.9\u00b0(0.15), 59.1\u00b0(0.19), 59.5\u00b0(0.16), 60.3\u00b0(0.16), 65.4\u00b0(0.23), 67.1\u00b0(0.26), 81.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44740", "output": "3.70 5.17 5.28\n85 110 110\nLi 0.574 0.771 0.442\nLi 0.397 0.243 0.614\nLi 0.757 0.429 0.149\nFe 0.964 0.997 0.994\nO 0.481 0.028 0.997\nF 0.034 0.791 0.342\nF 0.276 0.372 0.244\nF 0.672 0.608 0.800\nF 0.850 0.145 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTiGe.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.24), 23.8\u00b0(0.21), 25.3\u00b0(0.39), 31.7\u00b0(0.88), 32.8\u00b0(1.0), 34.0\u00b0(0.79), 36.0\u00b0(0.41), 40.0\u00b0(0.86), 42.7\u00b0(0.21), 45.5\u00b0(0.74), 48.7\u00b0(0.24), 57.2\u00b0(0.41), 59.3\u00b0(0.43), 66.3\u00b0(0.24), 66.7\u00b0(0.32), 75.4\u00b0(0.16), 76.6\u00b0(0.14), 77.8\u00b0(0.17), 80.3\u00b0(0.2), 84.5\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17564", "output": "3.99 3.99 7.49\n90 90 90\nLu 0.500 0.000 0.343\nLu 0.000 0.500 0.657\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.000\nGe 0.000 0.500 0.255\nGe 0.500 0.000 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTeN.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.23), 25.3\u00b0(0.07), 31.4\u00b0(1.0), 32.7\u00b0(0.44), 39.3\u00b0(0.05), 43.0\u00b0(0.07), 47.0\u00b0(0.18), 49.3\u00b0(0.07), 55.1\u00b0(0.18), 57.6\u00b0(0.37), 65.6\u00b0(0.09), 68.6\u00b0(0.06), 77.4\u00b0(0.08), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15198", "output": "3.87 3.87 8.41\n90 90 90\nU 0.500 0.000 0.139\nU 0.000 0.500 0.861\nTe 0.500 0.000 0.658\nTe 0.000 0.500 0.342\nN 0.000 0.000 0.000\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InNiGe.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.26), 29.7\u00b0(0.33), 42.6\u00b0(1.0), 50.4\u00b0(0.11), 52.8\u00b0(0.09), 61.8\u00b0(0.16), 70.0\u00b0(0.12), 77.9\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161075", "output": "4.25 4.25 4.25\n60 60 60\nIn 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2NiBr6.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.12), 25.0\u00b0(0.37), 30.8\u00b0(1.0), 35.7\u00b0(0.69), 44.1\u00b0(0.12), 51.3\u00b0(0.5), 61.0\u00b0(0.43), 64.1\u00b0(0.16), 75.5\u00b0(0.08), 83.7\u00b0(0.09), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157614", "output": "7.12 7.12 7.12\n60 60 60\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nBr 0.760 0.240 0.240\nBr 0.240 0.760 0.240\nBr 0.760 0.760 0.240\nBr 0.760 0.240 0.760\nBr 0.240 0.760 0.760\nBr 0.240 0.240 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr.\nThe XRD pattern shows main peaks at: 40.6\u00b0(0.37), 42.1\u00b0(0.25), 47.0\u00b0(1.0), 59.9\u00b0(0.15), 77.0\u00b0(0.14), 78.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25361", "output": "2.48 2.48 4.44\n90 90 120\nCr 0.333 0.667 0.250\nCr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmPd.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.07), 31.7\u00b0(1.0), 33.4\u00b0(0.34), 34.4\u00b0(0.2), 38.9\u00b0(0.18), 39.3\u00b0(0.31), 39.8\u00b0(0.66), 47.8\u00b0(0.18), 52.5\u00b0(0.18), 53.2\u00b0(0.12), 55.1\u00b0(0.05), 59.6\u00b0(0.12), 63.5\u00b0(0.16), 65.7\u00b0(0.1), 66.4\u00b0(0.11), 71.5\u00b0(0.12), 73.7\u00b0(0.15), 78.8\u00b0(0.07), 79.2\u00b0(0.12), 83.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18844", "output": "3.80 4.59 5.69\n90 109 90\nSm 0.137 0.750 0.274\nSm 0.863 0.250 0.726\nPd 0.412 0.750 0.825\nPd 0.588 0.250 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlFeO3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.1), 25.3\u00b0(0.12), 28.1\u00b0(0.13), 35.3\u00b0(1.0), 37.1\u00b0(0.15), 41.3\u00b0(0.08), 43.1\u00b0(0.25), 45.1\u00b0(0.11), 47.2\u00b0(0.05), 49.7\u00b0(0.15), 52.0\u00b0(0.24), 53.6\u00b0(0.11), 58.8\u00b0(0.16), 62.3\u00b0(0.14), 63.2\u00b0(0.11), 63.6\u00b0(0.12), 65.7\u00b0(0.26), 70.0\u00b0(0.06), 74.7\u00b0(0.08), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122382", "output": "4.85 5.11 7.34\n90 90 89\nAl 0.000 0.500 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.000\nAl 0.500 0.000 0.500\nFe 0.475 0.445 0.750\nFe 0.525 0.555 0.250\nFe 0.025 0.945 0.750\nFe 0.975 0.055 0.250\nO 0.691 0.305 0.429\nO 0.691 0.305 0.071\nO 0.309 0.695 0.571\nO 0.309 0.695 0.929\nO 0.191 0.195 0.929\nO 0.362 0.942 0.250\nO 0.862 0.558 0.750\nO 0.638 0.058 0.750\nO 0.809 0.805 0.071\nO 0.138 0.442 0.250\nO 0.191 0.195 0.571\nO 0.809 0.805 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Pb.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.1), 30.6\u00b0(0.37), 32.8\u00b0(0.29), 33.8\u00b0(1.0), 38.6\u00b0(0.21), 44.6\u00b0(0.07), 51.5\u00b0(0.09), 52.2\u00b0(0.26), 61.7\u00b0(0.05), 63.0\u00b0(0.28), 63.6\u00b0(0.15), 86.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130172", "output": "3.50 3.50 10.93\n90 90 120\nEr 0.333 0.667 0.244\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.756\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CoO4.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.43), 23.7\u00b0(1.0), 28.8\u00b0(0.27), 34.7\u00b0(0.32), 37.7\u00b0(0.39), 43.7\u00b0(0.12), 46.4\u00b0(0.08), 48.1\u00b0(0.19), 48.6\u00b0(0.11), 57.5\u00b0(0.26), 59.7\u00b0(0.13), 61.6\u00b0(0.07), 65.2\u00b0(0.11), 68.8\u00b0(0.13), 80.1\u00b0(0.08), 83.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48055", "output": "6.19 6.19 4.71\n90 90 90\nLi 0.199 0.801 0.000\nLi 0.500 0.000 0.441\nLi 0.500 0.000 0.941\nLi 0.801 0.199 0.000\nLi 0.301 0.301 0.500\nLi 0.000 0.500 0.559\nLi 0.000 0.500 0.059\nLi 0.699 0.699 0.500\nCo 0.500 0.500 0.000\nCo 0.000 0.000 0.500\nO 0.486 0.752 0.201\nO 0.748 0.986 0.701\nO 0.252 0.014 0.701\nO 0.514 0.248 0.201\nO 0.014 0.252 0.299\nO 0.248 0.514 0.799\nO 0.752 0.486 0.799\nO 0.986 0.748 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2S4.\nThe XRD pattern shows main peaks at: 4.5\u00b0(1.0), 9.0\u00b0(0.18), 13.5\u00b0(0.6), 18.0\u00b0(0.06), 31.3\u00b0(0.24), 32.1\u00b0(0.1), 33.5\u00b0(0.06), 34.8\u00b0(0.13), 37.1\u00b0(0.32), 38.0\u00b0(0.36), 55.5\u00b0(0.2), 57.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28539", "output": "3.31 3.31 19.77\n94 90 120\nTe 0.745 0.489 0.583\nTe 0.811 0.621 0.779\nMo 0.226 0.452 0.023\nW 0.444 0.889 0.681\nW 0.663 0.326 0.336\nS 0.356 0.712 0.414\nS 0.533 0.066 0.946\nS 0.585 0.171 0.101\nS 0.304 0.607 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbC3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.91), 30.7\u00b0(0.81), 35.5\u00b0(1.0), 47.4\u00b0(0.5), 53.9\u00b0(0.05), 54.6\u00b0(0.22), 57.8\u00b0(0.23), 63.3\u00b0(0.18), 64.0\u00b0(0.1), 66.7\u00b0(0.25), 75.2\u00b0(0.11), 80.3\u00b0(0.1), 82.6\u00b0(0.1), 88.4\u00b0(0.08), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124907", "output": "3.36 3.36 5.10\n90 90 120\nYb 0.000 0.000 0.000\nC 0.000 0.000 0.500\nC 0.667 0.333 0.000\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNbCN.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 39.5\u00b0(0.89), 57.0\u00b0(0.41), 68.1\u00b0(0.35), 71.6\u00b0(0.13), 84.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102642", "output": "5.61 5.61 5.61\n33 33 33\nZr 0.252 0.252 0.252\nNb 0.747 0.747 0.747\nC 0.002 0.002 0.002\nN 0.499 0.499 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMo6Se8.\nThe XRD pattern shows main peaks at: 13.0\u00b0(1.0), 26.1\u00b0(0.1), 29.2\u00b0(0.2), 32.1\u00b0(0.55), 39.6\u00b0(0.45), 41.8\u00b0(0.18), 44.0\u00b0(0.65), 45.9\u00b0(0.17), 48.0\u00b0(0.05), 50.0\u00b0(0.24), 57.2\u00b0(0.18), 67.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121415", "output": "6.83 6.83 6.83\n89 89 89\nNa 0.000 0.000 0.000\nMo 0.763 0.443 0.580\nMo 0.580 0.763 0.443\nMo 0.443 0.580 0.763\nMo 0.237 0.557 0.420\nMo 0.420 0.237 0.557\nMo 0.557 0.420 0.237\nSe 0.878 0.617 0.254\nSe 0.254 0.878 0.617\nSe 0.617 0.254 0.878\nSe 0.122 0.383 0.746\nSe 0.746 0.122 0.383\nSe 0.383 0.746 0.122\nSe 0.765 0.765 0.765\nSe 0.235 0.235 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CS.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 31.9\u00b0(0.9), 43.0\u00b0(0.76), 56.8\u00b0(0.3), 58.2\u00b0(0.1), 64.5\u00b0(0.39), 66.6\u00b0(0.1), 67.9\u00b0(0.18), 73.8\u00b0(0.15), 85.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117942", "output": "3.24 3.24 3.17\n90 90 120\nC 0.000 0.000 0.000\nS 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Fe2OF4.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.84), 19.5\u00b0(0.1), 23.0\u00b0(1.0), 27.9\u00b0(0.11), 32.6\u00b0(0.08), 33.6\u00b0(0.46), 39.1\u00b0(0.13), 39.9\u00b0(0.39), 42.7\u00b0(0.87), 43.5\u00b0(0.45), 44.6\u00b0(0.42), 48.7\u00b0(0.13), 61.6\u00b0(0.29), 64.5\u00b0(0.12), 65.2\u00b0(0.16), 75.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48694", "output": "2.86 5.07 12.76\n90 90 106\nLi 0.225 0.450 0.888\nLi 0.775 0.550 0.388\nLi 0.489 0.978 0.992\nLi 0.511 0.022 0.492\nFe 0.038 0.076 0.258\nFe 0.249 0.499 0.617\nFe 0.962 0.924 0.758\nFe 0.751 0.501 0.117\nO 0.676 0.352 0.254\nO 0.324 0.648 0.754\nF 0.127 0.254 0.028\nF 0.151 0.303 0.466\nF 0.422 0.843 0.144\nF 0.421 0.841 0.353\nF 0.578 0.157 0.644\nF 0.873 0.746 0.528\nF 0.579 0.159 0.853\nF 0.849 0.697 0.966"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrF2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.84), 30.3\u00b0(0.6), 35.1\u00b0(1.0), 43.4\u00b0(0.08), 47.0\u00b0(0.75), 53.7\u00b0(0.1), 57.0\u00b0(0.29), 63.0\u00b0(0.21), 65.9\u00b0(0.09), 71.5\u00b0(0.12), 74.3\u00b0(0.22), 82.2\u00b0(0.15), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185729", "output": "2.95 2.95 5.12\n90 90 90\nZr 0.500 0.500 0.000\nF 0.000 0.500 0.310\nF 0.500 0.000 0.690"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNiSb.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.13), 28.0\u00b0(0.5), 40.1\u00b0(1.0), 49.6\u00b0(0.15), 58.0\u00b0(0.16), 65.6\u00b0(0.19), 72.8\u00b0(0.35), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8044", "output": "4.50 4.50 4.50\n60 60 60\nTb 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc4Si6Ir7.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.27), 22.0\u00b0(0.42), 27.0\u00b0(1.0), 38.6\u00b0(0.95), 41.9\u00b0(0.87), 44.9\u00b0(0.81), 47.8\u00b0(0.06), 50.5\u00b0(0.14), 53.2\u00b0(0.31), 58.3\u00b0(0.05), 63.1\u00b0(0.17), 65.4\u00b0(0.47), 69.9\u00b0(0.07), 72.1\u00b0(0.28), 78.6\u00b0(0.31), 80.7\u00b0(0.19), 87.0\u00b0(0.05), 89.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159481", "output": "6.99 6.99 6.99\n109 109 109\nSc 0.500 0.500 0.500\nSc 0.000 0.500 -0.000\nSc 0.500 0.000 0.000\nSc -0.000 -0.000 0.500\nSi 0.316 0.000 0.316\nSi 0.684 -0.000 0.684\nSi 0.000 0.316 0.316\nSi 0.000 0.684 0.684\nSi 0.684 0.684 -0.000\nSi 0.316 0.316 0.000\nIr 0.000 0.000 0.000\nIr 0.250 0.750 0.500\nIr 0.750 0.250 0.500\nIr 0.250 0.500 0.750\nIr 0.750 0.500 0.250\nIr 0.500 0.750 0.250\nIr 0.500 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoInIr.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.14), 26.6\u00b0(0.1), 33.1\u00b0(0.82), 35.9\u00b0(1.0), 36.6\u00b0(0.34), 41.7\u00b0(0.5), 43.5\u00b0(0.39), 46.3\u00b0(0.25), 50.7\u00b0(0.1), 56.2\u00b0(0.11), 60.5\u00b0(0.14), 64.1\u00b0(0.29), 65.9\u00b0(0.09), 67.2\u00b0(0.34), 77.4\u00b0(0.17), 79.0\u00b0(0.1), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150454", "output": "7.50 7.50 3.92\n90 90 120\nHo 0.405 0.000 0.000\nHo 0.000 0.405 0.000\nHo 0.595 0.595 0.000\nIn 0.741 1.000 0.500\nIn 1.000 0.741 0.500\nIn 0.259 0.259 0.500\nIr 0.667 0.333 0.500\nIr 0.333 0.667 0.500\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeCu2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.37), 28.3\u00b0(0.09), 31.7\u00b0(0.22), 40.4\u00b0(1.0), 43.0\u00b0(0.12), 52.3\u00b0(0.08), 58.5\u00b0(0.13), 60.5\u00b0(0.07), 66.3\u00b0(0.06), 73.5\u00b0(0.24), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67814", "output": "3.16 3.16 6.30\n90 90 90\nCa 0.500 0.500 0.749\nBe 0.000 0.000 0.414\nCu 0.000 0.000 0.062\nCu 0.500 0.500 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcHg.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.31), 31.5\u00b0(0.9), 35.6\u00b0(0.3), 40.6\u00b0(1.0), 43.2\u00b0(0.43), 47.0\u00b0(0.12), 54.6\u00b0(0.07), 57.2\u00b0(0.31), 62.8\u00b0(0.16), 72.0\u00b0(0.28), 73.0\u00b0(0.19), 74.3\u00b0(0.13), 77.5\u00b0(0.29), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67148", "output": "5.46 5.46 5.46\n148 148 45\nBe 0.023 0.023 -0.000\nTc 0.635 0.635 -0.000\nHg 0.342 0.342 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.54), 37.6\u00b0(1.0), 46.4\u00b0(0.14), 54.2\u00b0(0.17), 61.2\u00b0(0.22), 67.8\u00b0(0.34), 80.2\u00b0(0.1), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57679", "output": "3.39 3.39 3.39\n90 90 90\nRb 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReP3.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.35), 18.1\u00b0(0.2), 20.6\u00b0(1.0), 22.9\u00b0(0.51), 24.3\u00b0(0.55), 28.8\u00b0(0.25), 30.5\u00b0(0.47), 33.1\u00b0(0.85), 33.7\u00b0(0.53), 35.2\u00b0(0.25), 40.7\u00b0(0.42), 44.4\u00b0(0.2), 45.7\u00b0(0.41), 48.7\u00b0(0.71), 56.2\u00b0(0.27), 58.2\u00b0(0.17), 62.4\u00b0(0.11), 69.0\u00b0(0.18), 76.9\u00b0(0.12), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169788", "output": "3.17 5.17 15.52\n90 90 90\nRe 0.250 0.350 0.650\nRe 0.250 0.150 0.150\nRe 0.750 0.650 0.350\nRe 0.750 0.850 0.850\nP 0.250 0.147 0.513\nP 0.250 0.353 0.013\nP 0.750 0.853 0.487\nP 0.750 0.647 0.987\nP 0.250 0.177 0.882\nP 0.250 0.323 0.382\nP 0.750 0.823 0.118\nP 0.750 0.677 0.618\nP 0.250 0.521 0.793\nP 0.250 0.979 0.293\nP 0.750 0.479 0.207\nP 0.750 0.021 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoCuO4.\nThe XRD pattern shows main peaks at: 24.7\u00b0(1.0), 38.4\u00b0(0.22), 39.3\u00b0(0.17), 43.1\u00b0(0.23), 45.4\u00b0(0.43), 52.4\u00b0(0.23), 59.7\u00b0(0.11), 64.4\u00b0(0.25), 66.2\u00b0(0.12), 82.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146711", "output": "5.06 5.65 5.06\n89 67 90\nLi 0.501 0.250 0.001\nLi -0.001 0.750 0.499\nLi 0.500 0.000 0.500\nLi 0.000 0.500 -0.000\nCo 0.500 0.500 0.500\nCo 0.000 0.000 -0.000\nCu 0.999 0.250 0.499\nCu 0.501 0.750 0.001\nO 0.765 0.250 0.265\nO 0.266 0.750 0.766\nO 0.234 0.250 0.734\nO 0.735 0.750 0.235\nO 0.225 0.001 0.227\nO 0.727 0.499 0.725\nO 0.773 0.999 0.775\nO 0.275 0.501 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGaAg2S4.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 30.6\u00b0(0.15), 32.6\u00b0(0.06), 43.8\u00b0(0.19), 45.3\u00b0(0.36), 52.2\u00b0(0.29), 54.8\u00b0(0.12), 55.7\u00b0(0.06), 63.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169042", "output": "5.84 5.84 6.87\n64 64 89\nIn 0.500 0.500 0.000\nGa 0.250 0.750 0.500\nAg 0.750 0.250 0.500\nAg -0.000 -0.000 0.000\nS 0.366 0.859 0.737\nS 0.897 0.404 0.737\nS 0.141 0.103 0.263\nS 0.596 0.634 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGeO.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.55), 19.4\u00b0(0.12), 23.2\u00b0(0.6), 27.0\u00b0(0.11), 27.5\u00b0(0.22), 30.9\u00b0(0.19), 33.5\u00b0(0.26), 36.3\u00b0(0.26), 37.8\u00b0(0.09), 40.4\u00b0(0.13), 41.8\u00b0(0.1), 44.2\u00b0(0.12), 46.2\u00b0(0.15), 47.4\u00b0(0.1), 48.4\u00b0(0.18), 49.6\u00b0(0.09), 54.6\u00b0(0.13), 57.6\u00b0(0.08), 59.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136726", "output": "6.48 6.48 4.76\n90 90 90\nSr 0.001 0.370 0.000\nGe -0.059 -0.007 0.000\nO 0.266 0.002 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNi.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.43), 30.3\u00b0(0.92), 31.1\u00b0(0.29), 34.0\u00b0(1.0), 36.3\u00b0(0.98), 38.1\u00b0(0.92), 42.5\u00b0(0.77), 43.2\u00b0(0.39), 43.6\u00b0(0.51), 56.5\u00b0(0.26), 58.0\u00b0(0.51), 63.1\u00b0(0.29), 66.9\u00b0(0.18), 71.0\u00b0(0.12), 74.0\u00b0(0.33), 79.4\u00b0(0.12), 81.1\u00b0(0.16), 82.6\u00b0(0.15), 83.3\u00b0(0.18), 87.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16594", "output": "4.15 5.31 6.84\n90 90 90\nTm 0.250 0.135 0.181\nTm 0.750 0.865 0.819\nTm 0.750 0.635 0.319\nTm 0.250 0.365 0.681\nNi 0.250 0.634 0.038\nNi 0.750 0.366 0.962\nNi 0.750 0.134 0.462\nNi 0.250 0.866 0.538"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCaPd2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.18), 36.3\u00b0(1.0), 52.3\u00b0(0.18), 65.3\u00b0(0.32), 77.1\u00b0(0.11), 88.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107900", "output": "4.95 4.95 4.95\n60 60 60\nTb 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nPd 0.750 0.750 0.750\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho6FeBi2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.1), 30.7\u00b0(1.0), 33.2\u00b0(0.98), 37.7\u00b0(0.31), 39.9\u00b0(0.35), 44.1\u00b0(0.21), 51.1\u00b0(0.12), 56.2\u00b0(0.24), 59.4\u00b0(0.18), 60.8\u00b0(0.21), 63.8\u00b0(0.24), 72.7\u00b0(0.08), 76.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18579", "output": "8.26 8.26 4.11\n90 90 120\nHo 0.000 0.771 0.000\nHo 0.390 -0.000 0.500\nHo 0.610 0.610 0.500\nHo 0.229 0.229 0.000\nHo 0.771 0.000 0.000\nHo -0.000 0.390 0.500\nFe 0.000 0.000 0.500\nBi 0.333 0.667 0.000\nBi 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmAlAg2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.2), 36.6\u00b0(1.0), 43.2\u00b0(0.11), 52.7\u00b0(0.17), 65.9\u00b0(0.34), 77.8\u00b0(0.11), 89.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42071", "output": "4.91 4.91 4.91\n60 60 60\nPm 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te5Mo4S3.\nThe XRD pattern shows main peaks at: 6.3\u00b0(0.17), 12.5\u00b0(1.0), 16.6\u00b0(0.2), 20.1\u00b0(0.13), 25.3\u00b0(0.13), 29.0\u00b0(0.16), 30.2\u00b0(0.71), 30.8\u00b0(0.1), 33.5\u00b0(0.13), 35.5\u00b0(0.91), 36.2\u00b0(0.7), 36.7\u00b0(0.39), 40.2\u00b0(0.16), 43.6\u00b0(0.21), 43.9\u00b0(0.32), 44.9\u00b0(0.3), 53.6\u00b0(0.25), 54.0\u00b0(0.35), 65.9\u00b0(0.1), 66.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33950", "output": "3.42 14.12 5.88\n92 90 90\nTe 0.000 0.627 0.352\nTe 0.500 0.111 0.121\nTe 0.000 0.891 0.382\nTe 0.500 0.620 0.853\nTe -0.000 0.384 0.649\nMo 0.000 0.248 0.301\nMo 0.500 0.759 0.191\nMo 0.500 0.248 0.802\nMo -0.000 0.757 0.707\nS 0.500 0.350 0.144\nS -0.000 0.146 0.625\nS 0.500 0.861 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsH3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 26.5\u00b0(0.74), 34.8\u00b0(0.37), 35.1\u00b0(0.37), 37.3\u00b0(0.61), 44.3\u00b0(0.16), 44.7\u00b0(0.15), 46.0\u00b0(0.28), 46.5\u00b0(0.28), 51.9\u00b0(0.29), 52.8\u00b0(0.1), 54.6\u00b0(0.09), 59.1\u00b0(0.07), 66.0\u00b0(0.09), 67.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121290", "output": "2.78 4.33 4.38\n67 108 108\nAs 0.074 0.389 0.152\nH 0.850 0.156 0.927\nH 0.056 0.957 0.543\nH 0.055 0.780 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAl.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.59), 35.1\u00b0(1.0), 43.4\u00b0(0.19), 50.5\u00b0(0.18), 57.0\u00b0(0.26), 63.0\u00b0(0.37), 74.3\u00b0(0.1), 79.6\u00b0(0.12), 84.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36424", "output": "3.61 3.61 3.61\n90 90 90\nTb 0.500 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8P.\nThe XRD pattern shows main peaks at: 4.1\u00b0(1.0), 8.2\u00b0(0.25), 12.3\u00b0(0.1), 38.4\u00b0(0.07), 40.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125959", "output": "3.00 3.00 21.55\n90 90 120\nLi 0.000 0.000 0.195\nLi 0.000 0.000 0.028\nLi 0.333 0.667 0.436\nLi 0.667 0.333 0.553\nLi 0.667 0.333 0.319\nLi 0.000 0.000 0.786\nLi 0.333 0.667 0.903\nLi 0.333 0.667 0.669\nP 0.667 0.333 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZnGa.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.13), 32.6\u00b0(1.0), 40.2\u00b0(0.46), 46.8\u00b0(0.11), 52.7\u00b0(0.27), 63.4\u00b0(0.25), 68.4\u00b0(0.21), 73.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35040", "output": "4.48 4.48 7.77\n90 90 119\nPr 0.000 0.000 0.500\nPr 0.000 0.000 0.000\nZn 0.667 0.333 0.750\nZn 0.333 0.667 0.250\nGa 0.667 0.333 0.250\nGa 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MoAs.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.12), 40.7\u00b0(1.0), 48.1\u00b0(0.06), 58.9\u00b0(0.16), 74.0\u00b0(0.3), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75588", "output": "4.44 4.44 4.44\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.250 0.250 0.250\nMo 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAs2Pd2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.06), 32.8\u00b0(0.43), 33.7\u00b0(1.0), 41.5\u00b0(0.54), 45.3\u00b0(0.18), 48.0\u00b0(0.17), 53.8\u00b0(0.22), 54.7\u00b0(0.08), 60.1\u00b0(0.18), 60.7\u00b0(0.15), 65.2\u00b0(0.14), 70.7\u00b0(0.23), 78.4\u00b0(0.06), 84.9\u00b0(0.06), 86.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156611", "output": "4.35 4.35 6.10\n110 110 89\nLa 0.000 0.000 0.000\nAs 0.621 0.621 0.242\nAs 0.379 0.379 0.758\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeRh.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.1), 42.6\u00b0(1.0), 61.8\u00b0(0.16), 78.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20509", "output": "3.00 3.00 3.00\n90 90 90\nFe 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCl3.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.56), 23.9\u00b0(0.08), 27.4\u00b0(1.0), 28.6\u00b0(0.15), 30.0\u00b0(0.13), 32.3\u00b0(0.16), 35.3\u00b0(0.44), 39.8\u00b0(0.61), 43.9\u00b0(0.16), 49.0\u00b0(0.1), 51.3\u00b0(0.09), 53.8\u00b0(0.12), 54.4\u00b0(0.11), 56.6\u00b0(0.1), 57.0\u00b0(0.32), 59.1\u00b0(0.11), 60.3\u00b0(0.06), 61.7\u00b0(0.09), 84.5\u00b0(0.06), 85.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124246", "output": "3.59 3.72 7.50\n93 82 118\nCu 0.755 -0.000 0.373\nCl 0.128 0.000 0.585\nCl 0.755 0.000 0.870\nCl 0.362 1.000 0.172"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.38), 30.8\u00b0(0.15), 32.7\u00b0(0.5), 33.3\u00b0(1.0), 35.1\u00b0(0.9), 42.1\u00b0(0.14), 47.8\u00b0(0.11), 53.1\u00b0(0.38), 57.6\u00b0(0.21), 61.1\u00b0(0.19), 63.8\u00b0(0.41), 64.1\u00b0(0.15), 65.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25378", "output": "3.45 3.45 8.45\n78 101 120\nLu 0.000 0.000 0.000\nLu 0.778 0.222 0.335\nLu 0.222 0.778 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMn4O8.\nThe XRD pattern shows main peaks at: 16.0\u00b0(1.0), 32.3\u00b0(0.09), 36.9\u00b0(0.16), 38.0\u00b0(0.08), 42.7\u00b0(0.42), 53.7\u00b0(0.09), 57.9\u00b0(0.1), 65.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173400", "output": "5.69 5.70 5.79\n90 75 59\nCa 0.500 0.250 0.500\nMn 0.995 0.503 0.012\nMn 0.500 0.997 -0.000\nMn 0.005 0.997 0.988\nMn 0.500 0.503 0.000\nO 0.769 0.359 0.186\nO 0.769 0.872 0.186\nO 0.269 0.866 0.177\nO 0.276 0.362 0.189\nO 0.731 0.634 0.823\nO 0.724 0.138 0.811\nO 0.231 0.141 0.814\nO 0.231 0.628 0.814"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2BeOs.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.26), 26.6\u00b0(0.09), 37.9\u00b0(1.0), 44.8\u00b0(0.15), 54.7\u00b0(0.18), 60.1\u00b0(0.06), 68.5\u00b0(0.37), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37378", "output": "4.74 4.74 4.74\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nBe 0.250 0.250 0.250\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Sb.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.58), 25.1\u00b0(1.0), 28.6\u00b0(0.39), 28.9\u00b0(0.29), 35.8\u00b0(0.53), 38.4\u00b0(0.82), 46.4\u00b0(0.37), 50.9\u00b0(0.1), 51.5\u00b0(0.18), 53.7\u00b0(0.08), 58.1\u00b0(0.17), 60.0\u00b0(0.2), 65.3\u00b0(0.15), 66.1\u00b0(0.29), 71.1\u00b0(0.1), 75.3\u00b0(0.07), 82.3\u00b0(0.07), 86.8\u00b0(0.08), 87.7\u00b0(0.14), 88.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71440", "output": "3.55 3.55 6.24\n90 90 90\nCa 0.500 0.500 0.000\nBe 0.000 0.000 0.674\nBe 0.000 0.000 0.326\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn3F8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.27), 19.2\u00b0(0.27), 19.7\u00b0(1.0), 26.7\u00b0(0.92), 27.1\u00b0(0.98), 28.4\u00b0(0.86), 31.4\u00b0(0.69), 31.9\u00b0(0.8), 34.5\u00b0(0.36), 38.2\u00b0(0.5), 39.0\u00b0(0.64), 40.2\u00b0(0.51), 45.0\u00b0(0.26), 49.8\u00b0(0.33), 50.4\u00b0(0.81), 51.7\u00b0(0.31), 53.0\u00b0(0.32), 53.6\u00b0(0.39), 60.8\u00b0(0.68), 62.4\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111659", "output": "5.33 5.85 5.96\n108 89 118\nLi 0.460 0.912 0.257\nLi 0.540 0.088 0.743\nMn 0.000 0.000 0.000\nMn 0.228 0.467 0.653\nMn 0.772 0.533 0.347\nF 0.220 0.767 0.953\nF 0.224 0.744 0.466\nF 0.313 0.248 0.324\nF 0.290 0.233 0.817\nF 0.710 0.767 0.183\nF 0.687 0.752 0.676\nF 0.776 0.256 0.534\nF 0.780 0.233 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBi.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.37), 27.6\u00b0(1.0), 34.0\u00b0(0.51), 36.0\u00b0(0.57), 42.7\u00b0(0.64), 50.2\u00b0(0.14), 51.8\u00b0(0.21), 52.9\u00b0(0.12), 57.1\u00b0(0.13), 58.1\u00b0(0.07), 59.7\u00b0(0.29), 63.4\u00b0(0.21), 69.3\u00b0(0.21), 70.3\u00b0(0.15), 76.3\u00b0(0.06), 77.2\u00b0(0.09), 81.6\u00b0(0.1), 82.9\u00b0(0.06), 86.1\u00b0(0.06), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180390", "output": "3.53 3.53 7.94\n90 90 90\nTi 0.000 0.000 0.912\nTi 0.500 0.500 0.088\nBi 0.000 0.000 0.291\nBi 0.500 0.500 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScZnOs.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.25), 27.1\u00b0(0.12), 38.8\u00b0(1.0), 45.8\u00b0(0.09), 56.0\u00b0(0.18), 70.1\u00b0(0.34), 83.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192789", "output": "4.65 4.65 4.65\n60 60 60\nSc 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nOs 0.500 0.500 0.500\nZr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCNO.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.44), 24.3\u00b0(0.07), 28.4\u00b0(0.27), 31.7\u00b0(1.0), 37.8\u00b0(0.23), 40.7\u00b0(0.19), 45.9\u00b0(0.12), 48.0\u00b0(0.15), 49.9\u00b0(0.08), 52.4\u00b0(0.13), 58.4\u00b0(0.09), 64.5\u00b0(0.05), 68.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106339", "output": "5.75 5.75 5.75\n114 113 100\nRb 0.250 0.000 0.250\nRb 0.750 0.500 0.250\nC 0.001 0.249 0.751\nC 0.501 0.751 0.752\nN 0.137 0.116 0.753\nN 0.637 0.884 0.021\nO 0.862 0.388 0.750\nO 0.362 0.612 0.474"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeNb.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.42), 29.8\u00b0(0.4), 33.2\u00b0(0.72), 39.6\u00b0(1.0), 45.5\u00b0(0.1), 46.4\u00b0(0.38), 49.0\u00b0(0.09), 50.4\u00b0(0.07), 56.2\u00b0(0.27), 64.0\u00b0(0.26), 67.0\u00b0(0.13), 67.7\u00b0(0.12), 75.7\u00b0(0.12), 77.5\u00b0(0.12), 80.1\u00b0(0.05), 81.4\u00b0(0.26), 85.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65250", "output": "6.30 6.30 6.30\n154 154 36\nTa 0.645 0.645 0.000\nBe 0.001 0.001 -0.000\nNb 0.354 0.354 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaVSe3.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.08), 25.4\u00b0(0.1), 29.2\u00b0(0.12), 30.4\u00b0(0.32), 33.1\u00b0(1.0), 33.9\u00b0(0.08), 42.7\u00b0(0.28), 51.7\u00b0(0.12), 52.2\u00b0(0.2), 55.7\u00b0(0.24), 61.1\u00b0(0.08), 61.6\u00b0(0.19), 62.9\u00b0(0.14), 63.4\u00b0(0.1), 69.3\u00b0(0.06), 79.6\u00b0(0.07), 86.4\u00b0(0.11), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166893", "output": "5.88 7.08 7.01\n120 90 90\nBa 0.755 0.337 0.674\nBa 0.255 0.663 0.326\nV 0.012 0.024 0.048\nV 0.512 0.976 0.952\nSe 0.245 0.164 0.831\nSe 0.245 0.667 0.831\nSe 0.272 0.172 0.344\nSe 0.745 0.333 0.169\nSe 0.745 0.836 0.169\nSe 0.772 0.828 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePCl.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.16), 26.6\u00b0(0.8), 30.5\u00b0(0.75), 32.2\u00b0(1.0), 40.9\u00b0(0.46), 44.9\u00b0(0.73), 50.6\u00b0(0.29), 54.9\u00b0(0.09), 60.3\u00b0(0.32), 63.4\u00b0(0.08), 64.1\u00b0(0.11), 67.3\u00b0(0.09), 69.3\u00b0(0.12), 70.0\u00b0(0.08), 72.9\u00b0(0.16), 75.7\u00b0(0.12), 85.3\u00b0(0.14), 85.9\u00b0(0.09), 88.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135940", "output": "6.69 3.06 2.93\n90 90 90\nBe 0.117 0.247 0.000\nP -0.191 0.247 0.000\nCl 0.303 -0.252 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmFe2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.13), 34.7\u00b0(0.68), 40.9\u00b0(1.0), 42.8\u00b0(0.14), 62.2\u00b0(0.25), 66.4\u00b0(0.31), 73.2\u00b0(0.23), 83.6\u00b0(0.11), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19950", "output": "5.17 5.17 5.17\n60 60 60\nSm 0.875 0.875 0.875\nSm 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 -0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe10Si2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.09), 30.5\u00b0(0.09), 34.1\u00b0(0.08), 37.8\u00b0(0.46), 38.3\u00b0(0.12), 43.8\u00b0(1.0), 44.3\u00b0(0.82), 46.5\u00b0(0.09), 49.1\u00b0(0.22), 49.7\u00b0(0.36), 80.5\u00b0(0.11), 80.9\u00b0(0.11), 82.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170043", "output": "4.70 6.31 6.31\n98 111 68\nY 0.000 0.000 0.000\nFe 0.638 0.362 0.638\nFe 0.362 0.638 0.362\nFe 0.000 0.355 0.355\nFe -0.000 0.645 0.645\nFe 0.500 0.786 0.786\nFe 0.500 0.214 0.214\nFe 0.500 0.000 0.500\nFe 0.000 0.000 0.500\nFe 0.500 0.500 0.000\nFe 0.000 0.500 0.000\nSi 0.736 0.764 0.236\nSi 0.264 0.236 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSbS3.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.41), 16.4\u00b0(0.6), 18.8\u00b0(0.19), 22.3\u00b0(0.79), 25.7\u00b0(0.26), 27.7\u00b0(0.28), 28.3\u00b0(0.6), 29.2\u00b0(0.27), 29.8\u00b0(0.57), 30.6\u00b0(1.0), 32.8\u00b0(0.67), 33.1\u00b0(0.53), 39.0\u00b0(0.26), 41.3\u00b0(0.77), 45.5\u00b0(0.24), 46.2\u00b0(0.45), 46.8\u00b0(0.39), 47.1\u00b0(0.27), 49.7\u00b0(0.21), 58.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32166", "output": "3.88 9.44 13.22\n90 90 90\nIn 0.250 0.153 0.044\nIn 0.750 0.847 0.956\nIn 0.250 0.653 0.456\nIn 0.750 0.347 0.544\nSb 0.250 0.524 0.851\nSb 0.250 0.024 0.649\nSb 0.750 0.976 0.351\nSb 0.750 0.476 0.149\nS 0.250 -0.001 0.882\nS 0.750 0.001 0.118\nS 0.250 0.311 0.208\nS 0.750 0.841 0.520\nS 0.250 0.159 0.480\nS 0.750 0.341 0.980\nS 0.250 0.659 0.020\nS 0.750 0.189 0.708\nS 0.250 0.811 0.292\nS 0.750 0.689 0.792\nS 0.750 0.501 0.382\nS 0.250 0.499 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2CdSn.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 48.5\u00b0(0.19), 60.4\u00b0(0.4), 71.0\u00b0(0.12), 81.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39842", "output": "5.31 5.31 5.31\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nCd 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br3O.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.62), 28.5\u00b0(1.0), 33.1\u00b0(0.26), 34.6\u00b0(0.76), 42.8\u00b0(0.23), 44.2\u00b0(0.22), 44.7\u00b0(0.08), 49.2\u00b0(0.11), 50.8\u00b0(0.2), 53.8\u00b0(0.09), 54.4\u00b0(0.19), 59.3\u00b0(0.27), 63.6\u00b0(0.19), 72.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125227", "output": "3.72 3.72 8.11\n90 90 114\nBr 0.463 0.463 0.625\nBr 0.766 0.766 0.330\nBr 0.766 0.766 0.920\nO 0.005 0.005 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbS3F.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.33), 25.4\u00b0(0.5), 27.1\u00b0(1.0), 30.2\u00b0(0.87), 33.0\u00b0(0.87), 37.5\u00b0(0.53), 41.0\u00b0(0.61), 43.2\u00b0(0.47), 46.8\u00b0(0.14), 47.8\u00b0(0.18), 52.2\u00b0(0.22), 54.1\u00b0(0.09), 55.8\u00b0(0.07), 57.6\u00b0(0.17), 59.3\u00b0(0.36), 59.8\u00b0(0.32), 62.3\u00b0(0.26), 73.5\u00b0(0.18), 89.1\u00b0(0.07), 89.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138933", "output": "4.82 4.82 4.82\n86 86 86\nRb 0.865 0.865 0.865\nS 0.012 0.336 0.336\nS 0.336 0.012 0.336\nS 0.336 0.336 0.012\nF 0.576 0.576 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb8Pm.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.35), 29.8\u00b0(0.16), 32.2\u00b0(1.0), 33.9\u00b0(0.86), 51.3\u00b0(0.39), 61.9\u00b0(0.16), 62.9\u00b0(0.14), 84.5\u00b0(0.13), 85.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130084", "output": "3.56 3.56 25.61\n90 90 120\nTb 0.000 0.000 0.223\nTb 0.667 0.333 0.113\nTb 0.667 0.333 0.334\nTb 0.667 0.333 0.555\nTb 0.333 0.667 0.445\nTb 0.333 0.667 0.666\nTb 0.333 0.667 0.887\nTb 0.000 0.000 0.777\nPm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCdGa.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.12), 32.3\u00b0(0.9), 35.5\u00b0(1.0), 38.2\u00b0(0.49), 41.7\u00b0(0.31), 43.6\u00b0(0.19), 53.0\u00b0(0.14), 57.4\u00b0(0.25), 57.8\u00b0(0.29), 61.9\u00b0(0.11), 69.2\u00b0(0.21), 69.6\u00b0(0.13), 70.2\u00b0(0.11), 72.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90182", "output": "4.33 7.19 7.19\n120 90 90\nEr 0.500 0.578 0.000\nEr 0.500 0.422 0.422\nEr 0.500 1.000 0.578\nCd 0.000 0.251 -0.000\nCd 0.000 0.749 0.749\nCd 0.000 1.000 0.251\nGa 0.000 0.333 0.667\nGa 0.000 0.667 0.333\nGa 0.500 1.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Nb.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.15), 35.2\u00b0(1.0), 40.8\u00b0(0.39), 59.1\u00b0(0.25), 70.7\u00b0(0.24), 74.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187818", "output": "4.42 4.42 5.40\n114 114 89\nSc 0.250 0.750 0.500\nSc 0.750 0.250 0.500\nSc 0.500 0.500 1.000\nNb 1.000 1.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPO2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.46), 29.6\u00b0(0.68), 33.1\u00b0(1.0), 42.3\u00b0(0.86), 45.0\u00b0(0.16), 52.4\u00b0(0.29), 54.8\u00b0(0.25), 61.3\u00b0(0.16), 63.5\u00b0(0.09), 69.5\u00b0(0.19), 71.5\u00b0(0.22), 77.4\u00b0(0.21), 86.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182805", "output": "3.02 3.02 6.03\n90 90 90\nCd 0.500 0.500 0.575\nP -0.000 -0.000 0.070\nO -0.000 0.000 0.328\nO 0.500 0.500 0.037"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCoO5.\nThe XRD pattern shows main peaks at: 3.6\u00b0(1.0), 7.3\u00b0(0.22), 11.0\u00b0(0.06), 18.3\u00b0(0.46), 37.2\u00b0(0.17), 66.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139824", "output": "2.83 2.83 24.29\n93 90 120\nLi 0.103 0.206 0.309\nLi 0.500 0.000 0.500\nLi 0.901 0.802 0.703\nLi 0.298 0.596 0.894\nLi 0.698 0.396 0.094\nLi 0.801 0.602 0.403\nMn 0.998 0.997 0.995\nMn 0.398 0.795 0.193\nCo 0.600 0.200 0.800\nCo 0.203 0.405 0.608\nO 0.253 0.506 0.759\nO 0.153 0.305 0.458\nO 0.551 0.101 0.652\nO 0.948 0.895 0.843\nO 0.347 0.693 0.040\nO 0.745 0.490 0.235\nO 0.049 0.098 0.147\nO 0.450 0.899 0.349\nO 0.856 0.712 0.568\nO 0.650 0.300 0.950"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLa2PbN.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.06), 24.3\u00b0(0.1), 30.1\u00b0(1.0), 34.1\u00b0(0.22), 35.2\u00b0(0.4), 49.8\u00b0(0.29), 50.6\u00b0(0.13), 58.6\u00b0(0.16), 60.0\u00b0(0.32), 62.5\u00b0(0.15), 81.0\u00b0(0.13), 82.6\u00b0(0.07), 84.5\u00b0(0.06), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192881", "output": "5.10 5.10 5.26\n90 90 90\nPb 0.500 0.500 0.500\nSr 0.000 0.000 0.500\nN 0.000 0.000 -0.000\nLa -0.000 0.500 0.000\nLa 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNiC2N2Cl.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 25.3\u00b0(0.63), 30.3\u00b0(0.34), 33.3\u00b0(0.36), 36.0\u00b0(0.54), 42.2\u00b0(0.33), 43.9\u00b0(0.27), 49.8\u00b0(0.37), 51.9\u00b0(0.14), 54.3\u00b0(0.12), 58.1\u00b0(0.12), 58.5\u00b0(0.17), 63.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139821", "output": "7.34 7.34 7.34\n122 122 85\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nNi 0.000 0.000 0.000\nNi 0.500 0.500 -0.000\nC 0.184 0.184 0.367\nC 0.816 0.816 0.633\nC 0.184 0.816 0.000\nC 0.816 0.184 -0.000\nN 0.699 0.699 0.398\nN 0.301 0.301 0.602\nN 0.699 0.301 -0.000\nN 0.301 0.699 -0.000\nCl 0.731 0.731 -0.000\nCl 0.269 0.269 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2PbCl.\nThe XRD pattern shows main peaks at: 12.4\u00b0(1.0), 25.0\u00b0(0.37), 27.4\u00b0(0.65), 30.2\u00b0(0.55), 37.4\u00b0(0.71), 39.2\u00b0(0.28), 41.2\u00b0(0.24), 47.0\u00b0(0.3), 47.3\u00b0(0.16), 55.6\u00b0(0.1), 56.6\u00b0(0.1), 58.2\u00b0(0.09), 59.0\u00b0(0.14), 62.8\u00b0(0.12), 64.0\u00b0(0.12), 65.5\u00b0(0.13), 66.3\u00b0(0.13), 69.8\u00b0(0.23), 76.8\u00b0(0.09), 86.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66856", "output": "3.25 3.25 7.14\n90 90 90\nBe 0.000 0.000 0.752\nBe 0.000 0.000 0.248\nPb 0.500 0.500 0.500\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YLuCr2O8.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.09), 19.0\u00b0(0.35), 25.2\u00b0(1.0), 33.9\u00b0(0.67), 36.0\u00b0(0.19), 41.0\u00b0(0.13), 50.3\u00b0(0.55), 51.8\u00b0(0.15), 58.4\u00b0(0.12), 63.3\u00b0(0.16), 65.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170035", "output": "5.89 5.89 5.89\n63 73 106\nY 0.000 0.000 -0.000\nLu 0.500 0.750 0.750\nCr 0.500 0.250 0.250\nCr -0.000 0.500 0.500\nO 0.683 0.072 0.245\nO 0.317 0.072 0.611\nO 0.187 0.674 0.139\nO 0.813 0.674 0.514\nO 0.683 0.611 0.072\nO 0.317 0.245 0.072\nO 0.187 0.514 0.674\nO 0.813 0.139 0.674"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Rh2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.19), 32.3\u00b0(0.71), 33.1\u00b0(1.0), 33.6\u00b0(0.11), 40.6\u00b0(0.7), 44.6\u00b0(0.2), 47.3\u00b0(0.1), 52.8\u00b0(0.38), 53.7\u00b0(0.12), 58.8\u00b0(0.23), 59.8\u00b0(0.35), 64.1\u00b0(0.07), 68.7\u00b0(0.08), 69.1\u00b0(0.21), 70.7\u00b0(0.05), 76.7\u00b0(0.07), 82.9\u00b0(0.1), 84.8\u00b0(0.12), 87.9\u00b0(0.08), 88.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155610", "output": "6.19 6.19 6.19\n137 137 61\nBa 0.000 0.000 0.000\nGa 0.356 0.356 0.000\nGa 0.644 0.644 0.000\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmInRh.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.22), 26.7\u00b0(0.23), 38.1\u00b0(1.0), 45.0\u00b0(0.11), 47.1\u00b0(0.07), 54.9\u00b0(0.18), 62.1\u00b0(0.09), 68.8\u00b0(0.36), 81.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160485", "output": "4.73 4.73 4.73\n60 60 60\nPm 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAgF.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.63), 34.0\u00b0(0.52), 38.7\u00b0(1.0), 40.9\u00b0(0.26), 44.9\u00b0(0.09), 52.4\u00b0(0.86), 57.5\u00b0(0.1), 60.7\u00b0(0.08), 70.0\u00b0(0.16), 71.5\u00b0(0.15), 80.1\u00b0(0.23), 82.9\u00b0(0.11), 84.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134147", "output": "4.66 4.66 2.64\n90 90 120\nNb 0.667 0.333 0.000\nAg 0.000 0.000 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiTe2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.15), 22.9\u00b0(0.05), 26.7\u00b0(0.1), 31.4\u00b0(1.0), 32.6\u00b0(0.47), 43.1\u00b0(0.11), 46.8\u00b0(0.16), 55.1\u00b0(0.19), 57.4\u00b0(0.36), 65.5\u00b0(0.12), 68.3\u00b0(0.05), 71.7\u00b0(0.09), 77.1\u00b0(0.08), 77.8\u00b0(0.07), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65562", "output": "5.49 5.49 4.20\n90 90 90\nBa 0.500 0.500 0.500\nSi 0.000 0.000 0.500\nTe 0.500 0.000 0.000\nTe 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2PPd3.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.52), 23.9\u00b0(0.68), 24.6\u00b0(0.19), 37.3\u00b0(0.17), 38.8\u00b0(1.0), 40.9\u00b0(0.47), 41.3\u00b0(0.91), 44.8\u00b0(0.18), 48.9\u00b0(0.18), 50.4\u00b0(0.36), 56.5\u00b0(0.19), 63.9\u00b0(0.08), 68.5\u00b0(0.27), 71.1\u00b0(0.15), 73.7\u00b0(0.17), 79.6\u00b0(0.17), 81.6\u00b0(0.11), 83.2\u00b0(0.11), 88.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179630", "output": "4.89 4.89 4.89\n68 68 68\nMg 0.372 0.372 0.372\nMg 0.628 0.628 0.628\nP 0.000 0.000 0.000\nPd 0.000 0.000 0.500\nPd 1.000 0.500 0.000\nPd 0.500 1.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Au.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.56), 32.8\u00b0(0.46), 40.4\u00b0(1.0), 47.0\u00b0(0.48), 53.0\u00b0(0.25), 58.5\u00b0(0.2), 68.7\u00b0(0.29), 73.5\u00b0(0.13), 78.2\u00b0(0.09), 82.8\u00b0(0.35), 87.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56583", "output": "3.87 3.87 3.87\n90 90 90\nV 0.500 0.500 0.000\nV 0.500 0.000 0.500\nV 0.000 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiErCl6.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.69), 24.6\u00b0(1.0), 28.9\u00b0(0.47), 30.2\u00b0(0.26), 35.1\u00b0(0.77), 43.3\u00b0(0.46), 50.4\u00b0(0.57), 62.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100126", "output": "7.24 7.24 7.24\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nCl 0.747 0.253 0.253\nCl 0.253 0.253 0.747\nCl 0.253 0.747 0.747\nCl 0.253 0.747 0.253\nCl 0.747 0.253 0.747\nCl 0.747 0.747 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeTe.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.7), 22.7\u00b0(0.56), 30.8\u00b0(1.0), 32.9\u00b0(0.23), 34.4\u00b0(0.28), 38.6\u00b0(0.55), 44.2\u00b0(0.35), 45.7\u00b0(0.1), 46.8\u00b0(0.52), 50.2\u00b0(0.27), 57.1\u00b0(0.29), 59.0\u00b0(0.07), 64.2\u00b0(0.12), 68.0\u00b0(0.18), 69.1\u00b0(0.1), 72.9\u00b0(0.17), 74.9\u00b0(0.13), 76.5\u00b0(0.12), 77.5\u00b0(0.15), 83.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134151", "output": "2.90 2.90 7.83\n90 90 90\nTa 0.000 0.000 0.657\nBe 0.000 0.000 0.353\nTe 0.000 0.000 0.039"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbIn4Pt.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.31), 28.2\u00b0(0.13), 31.1\u00b0(1.0), 33.6\u00b0(0.17), 34.4\u00b0(0.34), 34.7\u00b0(0.21), 35.6\u00b0(0.62), 40.1\u00b0(0.22), 40.4\u00b0(0.38), 40.8\u00b0(0.17), 41.2\u00b0(0.23), 43.7\u00b0(0.08), 47.0\u00b0(0.18), 49.2\u00b0(0.13), 54.1\u00b0(0.18), 58.2\u00b0(0.14), 63.7\u00b0(0.14), 67.8\u00b0(0.1), 70.4\u00b0(0.22), 83.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151922", "output": "8.60 8.60 7.73\n90 90 149\nYb 0.135 0.865 0.750\nYb 0.865 0.135 0.250\nIn 0.319 0.681 0.953\nIn 0.681 0.319 0.453\nIn 0.319 0.681 0.547\nIn 0.681 0.319 0.047\nIn 0.939 0.061 0.750\nIn 0.061 0.939 0.250\nIn 0.500 0.500 0.000\nIn 0.500 0.500 0.500\nPt 0.772 0.228 0.750\nPt 0.228 0.772 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TiV2O6.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 36.2\u00b0(0.31), 37.7\u00b0(0.07), 43.6\u00b0(0.68), 47.5\u00b0(0.14), 57.2\u00b0(0.09), 62.6\u00b0(0.26), 63.7\u00b0(0.16), 64.2\u00b0(0.08), 66.9\u00b0(0.09), 80.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48411", "output": "2.90 5.94 6.63\n104 102 89\nLi 0.331 0.167 0.667\nLi 0.000 0.495 0.004\nLi 0.663 0.838 0.329\nTi 0.331 0.667 0.667\nV 0.666 0.336 0.335\nV 0.997 0.997 0.998\nO 0.494 0.754 0.991\nO 0.160 0.094 0.325\nO 0.169 0.580 0.342\nO 0.830 0.425 0.663\nO 0.502 0.240 0.009\nO 0.833 0.908 0.670"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSm.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 41.0\u00b0(0.19), 50.7\u00b0(0.41), 59.3\u00b0(0.14), 67.2\u00b0(0.18), 81.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128924", "output": "4.41 4.41 4.41\n90 90 90\nBa 0.500 0.500 0.500\nSm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiO.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.99), 23.2\u00b0(1.0), 30.9\u00b0(0.97), 40.8\u00b0(0.46), 45.8\u00b0(0.6), 47.5\u00b0(0.36), 52.0\u00b0(0.22), 59.1\u00b0(0.28), 64.3\u00b0(0.2), 68.1\u00b0(0.2), 77.8\u00b0(0.14), 79.0\u00b0(0.14), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136954", "output": "4.43 4.43 4.41\n90 90 119\nRb 0.667 0.333 0.000\nLi 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyGe2Rh2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.05), 33.9\u00b0(0.52), 34.7\u00b0(0.09), 35.3\u00b0(1.0), 43.8\u00b0(0.54), 46.9\u00b0(0.12), 49.3\u00b0(0.22), 56.5\u00b0(0.25), 57.1\u00b0(0.08), 62.6\u00b0(0.17), 63.7\u00b0(0.16), 73.3\u00b0(0.06), 74.9\u00b0(0.22), 89.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15364", "output": "4.13 4.13 5.94\n110 110 90\nDy 0.000 0.000 0.000\nGe 0.621 0.621 0.242\nGe 0.379 0.379 0.758\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2Ni3Se2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.12), 31.4\u00b0(0.74), 32.7\u00b0(1.0), 37.9\u00b0(0.53), 38.5\u00b0(0.29), 40.0\u00b0(0.38), 45.9\u00b0(0.96), 48.6\u00b0(0.15), 50.0\u00b0(0.3), 57.5\u00b0(0.27), 58.3\u00b0(0.2), 65.5\u00b0(0.18), 68.5\u00b0(0.35), 78.1\u00b0(0.16), 86.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94903", "output": "5.48 5.48 5.71\n61 61 60\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nNi 0.500 -0.000 0.500\nNi -0.000 0.500 0.500\nNi -0.000 0.000 0.500\nSe 0.717 0.717 0.850\nSe 0.283 0.283 0.150"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNd2S4.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 29.5\u00b0(0.08), 33.1\u00b0(0.8), 39.3\u00b0(0.52), 47.5\u00b0(0.31), 49.9\u00b0(0.26), 67.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13353", "output": "7.42 7.42 7.42\n109 109 109\nCe 0.625 0.375 0.250\nCe 0.875 0.125 0.750\nNd 0.133 0.750 0.883\nNd 0.250 0.633 0.383\nNd 0.367 0.250 0.617\nNd 0.750 0.867 0.117\nS -0.001 0.851 0.502\nS 0.997 0.349 0.498\nS 0.149 0.151 0.148\nS 0.351 0.499 0.002\nS 0.651 0.649 0.648\nS 0.501 0.003 0.852\nS 0.503 0.001 0.352\nS 0.849 0.497 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Sc3VS8.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.45), 28.0\u00b0(0.48), 34.0\u00b0(1.0), 44.6\u00b0(0.27), 48.6\u00b0(0.49), 49.0\u00b0(0.47), 60.6\u00b0(0.13), 71.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146707", "output": "7.49 7.43 7.49\n59 59 59\nMg 0.875 0.874 0.875\nMg 0.125 0.126 0.125\nSc 0.500 0.500 0.500\nSc 0.500 0.500 0.000\nSc 1.000 0.500 0.500\nV 0.500 1.000 0.500\nS 0.735 0.754 0.735\nS 0.265 0.246 0.725\nS 0.258 0.727 0.258\nS 0.725 0.246 0.265\nS 0.742 0.273 0.742\nS 0.275 0.754 0.735\nS 0.265 0.246 0.265\nS 0.735 0.754 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S2N.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.3), 31.5\u00b0(0.93), 40.7\u00b0(0.16), 44.1\u00b0(1.0), 55.2\u00b0(0.92), 65.8\u00b0(0.08), 81.1\u00b0(0.14), 82.7\u00b0(0.27), 89.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113462", "output": "4.11 4.11 2.84\n90 90 120\nS 0.333 0.667 0.000\nS 0.667 0.333 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3ClO.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.25), 30.4\u00b0(1.0), 32.6\u00b0(0.11), 37.0\u00b0(0.56), 48.6\u00b0(0.19), 49.2\u00b0(0.13), 50.1\u00b0(0.12), 60.3\u00b0(0.07), 62.6\u00b0(0.16), 63.2\u00b0(0.07), 66.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31146", "output": "3.93 3.93 3.93\n76 76 76\nH 0.353 0.701 0.701\nH 0.701 0.353 0.701\nH 0.701 0.701 0.353\nCl -0.005 -0.005 -0.005\nO 0.546 0.546 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2I2.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.67), 15.3\u00b0(0.59), 23.3\u00b0(0.15), 26.5\u00b0(0.45), 27.5\u00b0(0.43), 29.3\u00b0(0.53), 30.8\u00b0(0.57), 32.2\u00b0(1.0), 33.3\u00b0(0.43), 37.8\u00b0(0.3), 38.7\u00b0(0.06), 41.3\u00b0(0.33), 42.0\u00b0(0.38), 44.1\u00b0(0.37), 44.9\u00b0(0.26), 52.9\u00b0(0.2), 54.5\u00b0(0.13), 58.1\u00b0(0.11), 60.9\u00b0(0.26), 63.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99869", "output": "6.82 6.82 7.29\n77 77 115\nMo 0.879 0.121 -0.000\nMo 0.121 0.879 0.000\nS 0.888 0.888 0.297\nS 0.112 0.112 0.703\nS 0.703 0.703 0.146\nS 0.297 0.297 0.854\nI 0.450 0.053 0.236\nI 0.550 0.947 0.764\nI 0.947 0.550 0.764\nI 0.053 0.450 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.73), 14.0\u00b0(0.11), 18.7\u00b0(0.37), 24.8\u00b0(0.1), 27.9\u00b0(1.0), 28.2\u00b0(0.52), 28.6\u00b0(0.4), 31.3\u00b0(0.6), 40.2\u00b0(0.48), 44.8\u00b0(0.32), 47.9\u00b0(0.14), 51.1\u00b0(0.31), 56.8\u00b0(0.18), 57.4\u00b0(0.06), 59.4\u00b0(0.34), 64.3\u00b0(0.16), 67.0\u00b0(0.12), 70.3\u00b0(0.11), 77.7\u00b0(0.06), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29315", "output": "3.58 6.33 7.19\n89 90 90\nV 0.750 0.742 0.720\nV 0.250 0.258 0.280\nV 0.750 0.195 0.901\nV 0.250 0.805 0.099\nO 0.250 0.741 0.806\nO 0.750 0.259 0.194\nO 0.750 0.038 0.701\nO 0.250 0.962 0.299\nO 0.750 0.442 0.825\nO 0.250 0.558 0.175\nO 0.250 0.145 0.968\nO 0.750 0.679 0.506\nO 0.250 0.321 0.494\nO 0.750 0.855 0.032"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh3Br.\nThe XRD pattern shows main peaks at: 39.5\u00b0(1.0), 43.6\u00b0(0.37), 50.3\u00b0(0.13), 63.3\u00b0(0.13), 68.7\u00b0(0.2), 77.2\u00b0(0.28), 85.0\u00b0(0.1), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39456", "output": "4.67 4.67 4.67\n127 127 78\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500\nRh 0.500 0.500 -0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIn2Ir.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.43), 21.6\u00b0(0.11), 24.1\u00b0(0.1), 30.6\u00b0(0.71), 32.5\u00b0(1.0), 36.1\u00b0(0.12), 37.7\u00b0(0.46), 39.4\u00b0(0.49), 40.9\u00b0(0.34), 43.9\u00b0(0.15), 45.3\u00b0(0.22), 49.3\u00b0(0.1), 51.8\u00b0(0.12), 53.2\u00b0(0.19), 55.7\u00b0(0.11), 56.8\u00b0(0.13), 59.0\u00b0(0.15), 65.0\u00b0(0.19), 68.1\u00b0(0.12), 79.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18298", "output": "4.41 6.26 8.24\n90 90 110\nBa 0.945 0.890 0.250\nBa 0.055 0.110 0.750\nIn 0.338 0.677 0.554\nIn 0.662 0.323 0.446\nIn 0.338 0.677 0.946\nIn 0.662 0.323 0.054\nIr 0.779 0.559 0.750\nIr 0.221 0.441 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaTlF6.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.91), 20.3\u00b0(0.52), 28.8\u00b0(1.0), 33.9\u00b0(0.54), 41.2\u00b0(0.48), 51.1\u00b0(0.39), 59.7\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11108", "output": "6.20 6.20 6.20\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nF 0.248 0.752 0.752\nF 0.248 0.752 0.248\nF 0.752 0.248 0.752\nF 0.248 0.248 0.752\nF 0.752 0.248 0.248\nF 0.752 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeReBi.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.17), 28.8\u00b0(0.8), 38.2\u00b0(0.18), 38.8\u00b0(0.57), 39.7\u00b0(1.0), 43.5\u00b0(0.09), 55.6\u00b0(0.26), 56.1\u00b0(0.2), 58.7\u00b0(0.06), 64.3\u00b0(0.16), 69.9\u00b0(0.12), 70.9\u00b0(0.38), 72.7\u00b0(0.12), 76.4\u00b0(0.15), 83.3\u00b0(0.07), 85.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67498", "output": "5.26 5.26 5.26\n143 143 52\nBe 0.049 0.049 0.000\nRe 0.627 0.627 0.000\nBi 0.324 0.324 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAlNi2.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.25), 43.5\u00b0(1.0), 54.0\u00b0(0.06), 63.2\u00b0(0.15), 71.8\u00b0(0.06), 79.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110823", "output": "4.16 4.16 4.16\n60 60 60\nMg 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSi2Ir2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.51), 30.9\u00b0(0.17), 34.8\u00b0(0.08), 35.9\u00b0(1.0), 44.2\u00b0(0.35), 48.1\u00b0(0.33), 58.3\u00b0(0.2), 64.7\u00b0(0.16), 75.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15425", "output": "4.10 4.10 5.77\n110 110 90\nY 0.000 0.000 0.000\nSi 0.621 0.621 0.243\nSi 0.379 0.379 0.757\nIr 0.250 0.750 0.500\nIr 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UZnNi4.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.26), 26.0\u00b0(0.21), 37.1\u00b0(0.56), 43.8\u00b0(1.0), 45.8\u00b0(0.23), 66.8\u00b0(0.23), 71.4\u00b0(0.34), 78.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8505", "output": "4.85 4.85 4.85\n60 60 60\nU 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nNi 0.624 0.624 0.624\nNi 0.624 0.624 0.129\nNi 0.129 0.624 0.624\nNi 0.624 0.129 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2SnPbS4.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.12), 21.0\u00b0(0.15), 27.2\u00b0(1.0), 29.8\u00b0(0.26), 34.5\u00b0(0.25), 40.7\u00b0(0.06), 42.7\u00b0(0.22), 46.3\u00b0(0.35), 51.3\u00b0(0.39), 56.0\u00b0(0.1), 57.5\u00b0(0.13), 61.9\u00b0(0.07), 68.9\u00b0(0.07), 70.2\u00b0(0.08), 72.9\u00b0(0.08), 74.2\u00b0(0.12), 80.7\u00b0(0.16), 84.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155391", "output": "6.70 6.70 5.99\n63 63 53\nCu 0.250 0.250 0.250\nCu 0.750 0.750 0.750\nSn 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nS 0.431 0.873 0.127\nS 0.569 0.127 0.431\nS 0.873 0.431 0.569\nS 0.127 0.569 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaC2N4.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.42), 16.6\u00b0(1.0), 17.8\u00b0(0.41), 21.9\u00b0(0.32), 25.3\u00b0(0.42), 26.8\u00b0(0.41), 28.8\u00b0(0.15), 29.4\u00b0(0.5), 31.4\u00b0(0.61), 32.5\u00b0(0.35), 34.4\u00b0(0.17), 35.0\u00b0(0.2), 36.0\u00b0(0.27), 41.0\u00b0(0.24), 43.5\u00b0(0.27), 44.1\u00b0(0.22), 45.4\u00b0(0.19), 48.3\u00b0(0.18), 51.2\u00b0(0.15), 56.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119033", "output": "3.76 5.44 10.16\n79 90 90\nLi 0.750 0.405 0.354\nLi 0.250 0.595 0.646\nLa 0.250 0.018 0.193\nLa 0.750 0.982 0.807\nC 0.750 0.574 0.109\nC 0.250 0.426 0.891\nC 0.750 0.780 0.473\nC 0.250 0.220 0.527\nN 0.750 0.349 0.159\nN 0.250 0.651 0.841\nN 0.250 0.198 0.935\nN 0.750 0.802 0.065\nN 0.250 0.245 0.405\nN 0.750 0.755 0.595\nN 0.750 0.792 0.349\nN 0.250 0.208 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCdRu2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.17), 26.4\u00b0(0.11), 31.1\u00b0(0.15), 33.9\u00b0(0.35), 40.1\u00b0(0.12), 41.2\u00b0(1.0), 44.5\u00b0(0.49), 52.5\u00b0(0.07), 54.4\u00b0(0.08), 61.5\u00b0(0.13), 64.8\u00b0(0.16), 72.9\u00b0(0.13), 75.1\u00b0(0.06), 78.3\u00b0(0.1), 79.0\u00b0(0.06), 79.8\u00b0(0.28), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67772", "output": "2.88 2.88 6.74\n90 90 90\nBe 0.000 0.000 0.456\nCd 0.500 0.500 0.729\nRu 0.000 0.000 0.035\nRu 0.500 0.500 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMoO2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 34.1\u00b0(0.12), 35.1\u00b0(0.14), 36.7\u00b0(0.38), 49.7\u00b0(0.24), 51.3\u00b0(0.22), 51.9\u00b0(0.11), 55.4\u00b0(0.1), 56.7\u00b0(0.09), 62.8\u00b0(0.06), 64.4\u00b0(0.06), 74.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13312", "output": "5.84 5.26 5.80\n90 123 90\nLi 0.749 0.003 0.261\nLi 0.249 0.497 0.261\nLi 0.751 0.503 0.739\nLi 0.251 -0.003 0.739\nMo 0.719 0.503 0.225\nMo 0.219 -0.003 0.225\nMo 0.781 0.003 0.775\nMo 0.281 0.497 0.775\nO 0.580 0.765 0.410\nO 0.405 0.238 0.091\nO 0.920 0.265 0.590\nO 0.095 0.738 0.909\nO 0.905 0.262 0.091\nO 0.080 0.735 0.410\nO 0.595 0.762 0.909\nO 0.420 0.235 0.590"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB2Ir2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.69), 30.5\u00b0(1.0), 32.8\u00b0(0.21), 36.5\u00b0(0.99), 38.5\u00b0(0.44), 41.2\u00b0(0.5), 45.4\u00b0(0.27), 49.9\u00b0(0.33), 51.4\u00b0(0.14), 53.6\u00b0(0.19), 54.7\u00b0(0.2), 57.7\u00b0(0.15), 64.4\u00b0(0.11), 68.4\u00b0(0.18), 77.6\u00b0(0.12), 80.3\u00b0(0.18), 81.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22061", "output": "5.50 5.50 6.19\n104 104 116\nY 0.125 0.875 0.750\nY 0.875 0.125 0.250\nB 0.806 0.194 0.750\nB 0.556 0.444 0.250\nB 0.444 0.556 0.750\nB 0.194 0.806 0.250\nIr 0.752 0.502 0.005\nIr 0.502 0.752 0.505\nIr 0.248 0.498 0.995\nIr 0.498 0.248 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Nb3B4Ru10.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.06), 13.2\u00b0(0.07), 18.8\u00b0(0.08), 21.0\u00b0(0.06), 29.1\u00b0(0.23), 34.2\u00b0(0.22), 36.2\u00b0(0.44), 38.0\u00b0(0.15), 39.2\u00b0(0.56), 39.9\u00b0(0.32), 42.2\u00b0(1.0), 42.7\u00b0(0.42), 45.5\u00b0(0.34), 48.6\u00b0(0.06), 49.6\u00b0(0.14), 60.3\u00b0(0.17), 70.8\u00b0(0.1), 74.4\u00b0(0.18), 76.7\u00b0(0.15), 77.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144654", "output": "9.46 9.46 3.07\n90 90 90\nSc 0.176 0.824 0.000\nSc 0.325 0.326 0.000\nSc 0.674 0.675 0.000\nNb 0.497 0.999 0.000\nNb 0.001 0.503 0.000\nNb 0.825 0.175 0.000\nB 0.122 0.123 0.000\nB 0.877 0.878 0.000\nB 0.621 0.379 0.000\nB 0.380 0.620 0.000\nRu 0.219 0.570 0.500\nRu 0.502 0.498 0.500\nRu 0.996 0.004 0.500\nRu 0.579 0.215 0.500\nRu 0.430 0.781 0.500\nRu 0.065 0.282 0.500\nRu 0.927 0.719 0.500\nRu 0.281 0.073 0.500\nRu 0.718 0.935 0.500\nRu 0.785 0.421 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSe.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 34.0\u00b0(0.61), 48.8\u00b0(0.46), 57.9\u00b0(0.39), 60.8\u00b0(0.15), 71.5\u00b0(0.07), 79.1\u00b0(0.16), 81.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116310", "output": "3.73 3.73 5.28\n90 90 90\nLi 0.000 0.000 0.250\nLi 0.500 0.500 0.750\nSe 0.000 0.000 0.750\nSe 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2PtW.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 35.1\u00b0(0.58), 37.0\u00b0(0.5), 37.8\u00b0(0.9), 41.1\u00b0(0.26), 41.8\u00b0(0.48), 51.9\u00b0(0.37), 52.5\u00b0(0.73), 67.2\u00b0(0.16), 68.7\u00b0(0.08), 78.1\u00b0(0.22), 79.5\u00b0(0.1), 80.7\u00b0(0.1), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81273", "output": "10.23 5.82 5.82\n27 28 28\nTi 0.745 0.000 0.000\nTi 0.255 -0.000 -0.000\nPt 0.500 0.000 0.000\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVRe2.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.42), 41.5\u00b0(1.0), 51.5\u00b0(0.12), 60.2\u00b0(0.16), 68.2\u00b0(0.17), 75.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39840", "output": "4.35 4.35 4.35\n60 60 60\nTi 0.250 0.250 0.250\nV 0.750 0.750 0.750\nRe 0.000 0.000 0.000\nRe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TlCu.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.1), 17.4\u00b0(0.07), 24.7\u00b0(0.27), 29.1\u00b0(1.0), 30.4\u00b0(0.44), 43.5\u00b0(0.12), 46.3\u00b0(0.4), 50.7\u00b0(0.32), 57.2\u00b0(0.05), 59.5\u00b0(0.14), 60.2\u00b0(0.18), 69.0\u00b0(0.06), 71.0\u00b0(0.23), 74.5\u00b0(0.05), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64262", "output": "7.21 7.21 7.21\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nTl 0.000 0.000 0.000\nCu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5OsO6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.67), 20.3\u00b0(0.54), 21.3\u00b0(1.0), 23.9\u00b0(0.74), 27.8\u00b0(0.47), 32.6\u00b0(0.29), 36.2\u00b0(0.31), 37.8\u00b0(0.3), 41.3\u00b0(0.07), 41.8\u00b0(0.14), 43.4\u00b0(0.14), 44.1\u00b0(0.44), 45.8\u00b0(0.12), 48.3\u00b0(0.1), 48.9\u00b0(0.11), 49.8\u00b0(0.09), 53.1\u00b0(0.08), 63.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144615", "output": "5.05 5.05 5.01\n80 80 119\nLi 0.833 0.167 0.000\nLi 0.167 0.833 0.000\nLi 0.679 0.321 0.500\nLi 0.321 0.679 0.500\nLi 0.000 -0.000 0.500\nOs 0.500 0.500 0.000\nO 0.421 0.110 0.237\nO 0.579 0.890 0.763\nO 0.890 0.579 0.763\nO 0.110 0.421 0.237\nO 0.731 0.731 0.231\nO 0.269 0.269 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2ZnCu.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.13), 34.7\u00b0(1.0), 49.9\u00b0(0.17), 56.2\u00b0(0.06), 62.2\u00b0(0.35), 73.2\u00b0(0.11), 83.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157276", "output": "5.17 5.17 5.17\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nCu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSb.\nThe XRD pattern shows main peaks at: 11.6\u00b0(0.09), 30.1\u00b0(0.21), 32.0\u00b0(1.0), 37.4\u00b0(0.2), 38.5\u00b0(0.18), 39.3\u00b0(0.56), 41.8\u00b0(0.09), 44.1\u00b0(0.27), 44.5\u00b0(0.18), 47.1\u00b0(0.26), 47.7\u00b0(0.09), 54.3\u00b0(0.07), 55.8\u00b0(0.07), 59.9\u00b0(0.1), 62.6\u00b0(0.09), 66.5\u00b0(0.18), 72.1\u00b0(0.18), 73.5\u00b0(0.21), 77.9\u00b0(0.08), 79.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159965", "output": "5.94 4.11 7.62\n90 90 90\nAg 0.750 0.000 0.301\nAg 0.000 0.500 0.500\nAg 0.500 0.500 0.500\nAg 0.250 0.000 0.699\nSb 0.750 0.500 0.038\nSb 0.250 0.000 0.280\nSb 0.750 0.000 0.720\nSb 0.250 0.500 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrIr.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.09), 28.4\u00b0(0.13), 37.9\u00b0(1.0), 40.6\u00b0(0.46), 48.0\u00b0(0.07), 50.2\u00b0(0.12), 58.8\u00b0(0.17), 66.5\u00b0(0.2), 72.1\u00b0(0.33), 80.9\u00b0(0.12), 86.0\u00b0(0.11), 87.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36662", "output": "3.64 4.44 4.44\n90 90 90\nZr 0.500 0.250 0.250\nZr 0.500 0.750 0.750\nIr -0.000 0.750 0.250\nIr 0.000 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcAg3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.12), 27.0\u00b0(0.1), 33.3\u00b0(1.0), 38.6\u00b0(0.56), 43.4\u00b0(0.06), 55.7\u00b0(0.38), 66.4\u00b0(0.41), 69.8\u00b0(0.13), 82.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123308", "output": "4.67 4.67 4.67\n90 90 90\nAc 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaMg2Si4O10F2.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.58), 19.4\u00b0(0.26), 24.1\u00b0(0.59), 26.4\u00b0(0.7), 26.7\u00b0(0.48), 28.7\u00b0(0.74), 30.4\u00b0(0.6), 33.2\u00b0(0.29), 34.3\u00b0(1.0), 36.9\u00b0(0.6), 39.6\u00b0(0.18), 41.5\u00b0(0.35), 41.9\u00b0(0.17), 45.3\u00b0(0.17), 45.9\u00b0(0.2), 54.8\u00b0(0.4), 55.5\u00b0(0.19), 60.2\u00b0(0.39), 60.7\u00b0(0.34), 71.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57178", "output": "5.30 5.30 10.20\n95 95 119\nK 0.500 0.500 -0.000\nNa -0.000 -0.000 0.500\nMg 0.334 0.666 0.500\nMg 0.666 0.334 0.500\nSi 0.749 0.089 0.777\nSi 0.911 0.251 0.223\nSi 0.089 0.749 0.777\nSi 0.251 0.911 0.223\nO 0.937 0.444 0.844\nO 0.322 0.960 0.383\nO 0.063 0.556 0.156\nO 0.678 0.040 0.617\nO 0.051 0.051 0.166\nO 0.949 0.949 0.834\nO 0.556 0.063 0.156\nO 0.444 0.937 0.844\nO 0.040 0.678 0.617\nO 0.960 0.322 0.383\nF 0.593 0.593 0.389\nF 0.407 0.407 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsNO2F6.\nThe XRD pattern shows main peaks at: 17.2\u00b0(1.0), 19.0\u00b0(0.42), 23.7\u00b0(0.54), 25.0\u00b0(0.55), 25.4\u00b0(0.94), 25.9\u00b0(0.85), 31.0\u00b0(0.13), 31.5\u00b0(0.1), 34.7\u00b0(0.11), 39.5\u00b0(0.47), 43.4\u00b0(0.48), 44.3\u00b0(0.34), 46.3\u00b0(0.09), 51.2\u00b0(0.09), 52.2\u00b0(0.16), 53.3\u00b0(0.13), 55.3\u00b0(0.1), 56.3\u00b0(0.21), 64.6\u00b0(0.07), 74.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110739", "output": "5.18 5.18 4.68\n88 88 87\nAs 0.000 0.000 0.000\nN 0.500 0.500 0.500\nO 0.588 0.588 0.694\nO 0.412 0.412 0.306\nF 0.197 0.197 0.783\nF 0.731 0.083 0.782\nF 0.083 0.731 0.782\nF 0.917 0.269 0.218\nF 0.269 0.917 0.218\nF 0.803 0.803 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAgO.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.35), 26.2\u00b0(0.47), 31.3\u00b0(1.0), 34.1\u00b0(0.13), 39.7\u00b0(0.15), 41.3\u00b0(0.56), 44.9\u00b0(0.39), 46.9\u00b0(0.06), 51.4\u00b0(0.27), 52.7\u00b0(0.29), 61.5\u00b0(0.16), 63.6\u00b0(0.07), 65.4\u00b0(0.12), 71.7\u00b0(0.12), 74.3\u00b0(0.17), 77.7\u00b0(0.13), 79.3\u00b0(0.08), 80.3\u00b0(0.17), 86.1\u00b0(0.09), 87.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136442", "output": "2.85 2.85 6.81\n90 90 90\nTa 0.000 0.000 -0.020\nAg 0.000 0.000 0.393\nO 0.000 0.000 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3PO2.\nThe XRD pattern shows main peaks at: 33.1\u00b0(0.13), 35.9\u00b0(0.46), 40.9\u00b0(1.0), 44.6\u00b0(0.05), 48.2\u00b0(0.11), 57.3\u00b0(0.25), 61.0\u00b0(0.3), 67.8\u00b0(0.07), 71.2\u00b0(0.08), 72.8\u00b0(0.05), 76.1\u00b0(0.13), 78.7\u00b0(0.05), 88.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180585", "output": "3.04 3.04 8.12\n90 90 119\nCu 0.667 0.333 0.700\nCu 0.333 0.667 0.300\nCu 0.000 -0.000 0.000\nP 0.000 -0.000 0.500\nO 0.667 0.333 0.150\nO 0.333 0.667 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3N.\nThe XRD pattern shows main peaks at: 40.3\u00b0(0.51), 42.5\u00b0(0.3), 42.8\u00b0(0.45), 49.7\u00b0(1.0), 60.0\u00b0(0.2), 73.2\u00b0(0.26), 88.1\u00b0(0.18), 88.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193255", "output": "2.59 2.59 6.38\n90 90 120\nMn 0.333 0.667 0.500\nMn 0.667 0.333 0.197\nMn 0.667 0.333 0.803\nN 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.44), 20.7\u00b0(1.0), 22.1\u00b0(0.29), 26.1\u00b0(0.82), 30.5\u00b0(0.4), 30.9\u00b0(0.29), 32.7\u00b0(0.28), 33.6\u00b0(0.09), 34.0\u00b0(0.33), 42.1\u00b0(0.15), 42.8\u00b0(0.09), 45.3\u00b0(0.15), 48.4\u00b0(0.15), 49.6\u00b0(0.16), 51.3\u00b0(0.25), 55.9\u00b0(0.1), 59.3\u00b0(0.12), 60.8\u00b0(0.09), 73.2\u00b0(0.07), 75.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30422", "output": "11.73 3.56 4.29\n90 90 90\nV 0.148 0.000 0.889\nV 0.352 0.500 0.111\nV 0.648 0.500 0.111\nV 0.852 0.000 0.889\nO 0.000 0.000 0.993\nO 0.146 0.000 0.514\nO 0.182 0.500 0.996\nO 0.318 0.000 0.004\nO 0.354 0.500 0.486\nO 0.500 0.500 0.007\nO 0.646 0.500 0.486\nO 0.682 0.000 0.004\nO 0.818 0.500 0.996\nO 0.854 0.000 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnP.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 31.3\u00b0(0.11), 44.8\u00b0(0.71), 53.1\u00b0(0.43), 65.3\u00b0(0.1), 72.0\u00b0(0.15), 82.6\u00b0(0.2), 88.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113670", "output": "4.04 4.04 4.04\n60 60 60\nLi 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ti2Ni2O8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 35.5\u00b0(0.14), 36.1\u00b0(0.24), 37.6\u00b0(0.13), 43.0\u00b0(0.28), 43.9\u00b0(0.56), 47.6\u00b0(0.07), 63.0\u00b0(0.14), 63.3\u00b0(0.15), 80.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48242", "output": "5.85 5.82 5.88\n119 119 90\nLi 0.000 0.500 0.500\nLi 0.500 0.500 -0.000\nLi 0.000 0.000 0.500\nTi 0.000 0.000 0.000\nTi 0.500 -0.000 -0.000\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.500\nO 0.751 0.763 0.526\nO 0.710 0.234 0.467\nO 0.250 0.225 0.993\nO 0.250 0.769 0.993\nO 0.750 0.231 0.007\nO 0.750 0.775 0.007\nO 0.290 0.766 0.533\nO 0.249 0.237 0.474"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaNi2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.3), 27.6\u00b0(0.06), 33.6\u00b0(0.07), 36.6\u00b0(0.18), 44.0\u00b0(1.0), 48.3\u00b0(0.36), 54.4\u00b0(0.06), 57.1\u00b0(0.11), 62.1\u00b0(0.08), 70.6\u00b0(0.12), 77.9\u00b0(0.18), 87.1\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192340", "output": "3.23 3.77 3.77\n90 90 90\nNi -0.000 0.000 0.500\nNi -0.000 0.500 0.000\nGa 0.500 -0.000 -0.000\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 37.6\u00b0(1.0), 46.6\u00b0(0.17), 54.3\u00b0(0.18), 61.3\u00b0(0.3), 68.0\u00b0(0.2), 80.3\u00b0(0.09), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50160", "output": "4.77 4.80 6.76\n90 90 90\nRb 0.250 0.750 -0.000\nRb 0.250 0.750 0.500\nRb 0.750 0.250 0.500\nRb 0.750 0.250 0.000\nO 0.250 0.250 0.750\nO 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyNiSn.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.08), 26.4\u00b0(0.06), 32.1\u00b0(0.07), 33.3\u00b0(0.47), 34.2\u00b0(1.0), 37.5\u00b0(0.12), 39.7\u00b0(0.23), 40.3\u00b0(0.38), 40.8\u00b0(0.46), 54.0\u00b0(0.21), 56.2\u00b0(0.07), 56.9\u00b0(0.07), 57.9\u00b0(0.14), 62.1\u00b0(0.08), 66.1\u00b0(0.21), 69.4\u00b0(0.13), 73.6\u00b0(0.09), 74.0\u00b0(0.12), 76.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26958", "output": "4.47 7.13 7.64\n90 90 90\nDy 0.750 0.014 0.701\nDy 0.250 0.986 0.299\nDy 0.750 0.514 0.799\nDy 0.250 0.486 0.201\nNi 0.750 0.798 0.084\nNi 0.250 0.202 0.916\nNi 0.750 0.298 0.416\nNi 0.250 0.702 0.584\nSn 0.750 0.690 0.412\nSn 0.250 0.310 0.588\nSn 0.750 0.190 0.088\nSn 0.250 0.810 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KInP2S7.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.71), 14.3\u00b0(1.0), 17.6\u00b0(0.3), 18.6\u00b0(0.41), 20.7\u00b0(0.46), 22.8\u00b0(0.38), 23.2\u00b0(0.17), 27.0\u00b0(0.78), 31.3\u00b0(0.18), 32.1\u00b0(0.79), 32.7\u00b0(0.35), 33.0\u00b0(0.47), 34.0\u00b0(0.25), 37.7\u00b0(0.19), 39.9\u00b0(0.17), 42.1\u00b0(0.15), 45.0\u00b0(0.3), 45.8\u00b0(0.24), 47.6\u00b0(0.15), 54.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12437", "output": "6.26 6.69 6.69\n97 95 95\nK 0.500 0.092 0.908\nIn -0.000 0.501 0.499\nP 0.090 0.037 0.362\nP 0.910 0.638 0.963\nS -0.000 0.962 0.038\nS 0.739 0.530 0.178\nS 0.304 0.288 0.369\nS 0.696 0.631 0.712\nS 0.824 0.110 0.492\nS 0.176 0.508 0.890\nS 0.261 0.822 0.470"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiIn2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.06), 29.0\u00b0(0.05), 30.8\u00b0(0.07), 35.8\u00b0(1.0), 41.5\u00b0(0.5), 60.2\u00b0(0.32), 72.0\u00b0(0.25), 75.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192056", "output": "3.07 3.07 8.70\n90 90 90\nTi 0.500 0.500 0.000\nZr 0.500 0.500 0.500\nIn -0.000 0.000 0.762\nIn 0.000 -0.000 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.28), 26.3\u00b0(0.44), 32.3\u00b0(1.0), 50.3\u00b0(0.55), 54.1\u00b0(0.15), 61.1\u00b0(0.16), 64.4\u00b0(0.12), 77.0\u00b0(0.06), 80.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188941", "output": "5.87 5.87 5.87\n109 109 109\nBa 0.000 -0.000 -0.000\nSi 0.250 0.750 0.500\nSi 0.500 0.750 0.250\nSi 0.250 0.500 0.750\nSi 0.750 0.250 0.500\nSi 0.500 0.250 0.750\nSi 0.750 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCrF4.\nThe XRD pattern shows main peaks at: 27.1\u00b0(1.0), 27.9\u00b0(0.32), 32.9\u00b0(0.34), 35.9\u00b0(0.21), 36.5\u00b0(0.11), 43.7\u00b0(0.08), 47.3\u00b0(0.3), 48.8\u00b0(0.3), 55.3\u00b0(0.26), 55.8\u00b0(0.17), 57.7\u00b0(0.06), 61.2\u00b0(0.05), 68.0\u00b0(0.06), 69.1\u00b0(0.08), 70.3\u00b0(0.19), 76.1\u00b0(0.06), 77.7\u00b0(0.09), 78.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182921", "output": "3.84 3.84 6.40\n90 90 90\nRb 0.000 -0.000 -0.000\nCr 0.500 0.500 0.500\nF 0.500 0.500 0.795\nF 0.500 0.500 0.205\nF 0.500 -0.000 0.500\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5C3N.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.11), 31.2\u00b0(0.9), 32.0\u00b0(0.26), 33.5\u00b0(0.14), 35.4\u00b0(0.22), 37.7\u00b0(0.6), 54.9\u00b0(1.0), 64.5\u00b0(0.09), 68.5\u00b0(0.12), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9720", "output": "3.35 3.35 21.01\n90 90 120\nAl 0.333 0.667 0.249\nAl 0.000 0.000 0.153\nAl 0.333 0.667 0.047\nAl 0.667 0.333 0.547\nAl 0.333 0.667 0.451\nAl 0.000 0.000 0.653\nAl 0.000 0.000 0.345\nAl 0.000 0.000 0.845\nAl 0.667 0.333 0.749\nAl 0.667 0.333 0.951\nC 0.333 0.667 0.139\nC 0.667 0.333 0.639\nC 0.667 0.333 0.859\nC 0.333 0.667 0.359\nC 0.000 0.000 0.499\nC 0.000 0.000 0.999\nN 0.000 0.000 0.249\nN 0.000 0.000 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCu2O4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.13), 29.0\u00b0(0.32), 34.2\u00b0(1.0), 35.9\u00b0(0.07), 41.3\u00b0(0.13), 54.4\u00b0(0.21), 55.0\u00b0(0.11), 59.4\u00b0(0.11), 60.2\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58588", "output": "6.15 6.15 6.13\n60 60 60\nCa 0.125 0.625 0.625\nCa 0.625 0.125 0.625\nCu 0.986 0.986 0.014\nCu 0.264 0.264 0.236\nCu 0.625 0.625 0.125\nCu 0.625 0.625 0.625\nO 0.406 0.406 0.333\nO 0.401 0.877 0.361\nO 0.406 0.406 0.854\nO 0.877 0.401 0.361\nO 0.373 0.849 0.889\nO 0.849 0.373 0.889\nO 0.844 0.844 0.396\nO 0.844 0.844 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuRe2Cl.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.37), 42.1\u00b0(1.0), 52.2\u00b0(0.12), 61.1\u00b0(0.17), 69.3\u00b0(0.15), 77.0\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51191", "output": "4.29 4.29 4.29\n60 60 60\nCu 0.500 0.500 0.500\nRe 0.750 0.750 0.750\nRe 0.250 0.250 0.250\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3ZnN.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.08), 39.7\u00b0(1.0), 46.2\u00b0(0.58), 67.4\u00b0(0.32), 81.1\u00b0(0.31), 85.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183343", "output": "3.93 3.93 3.93\n90 90 90\nV 0.500 0.000 0.500\nV 0.000 0.500 0.500\nV 0.500 0.500 0.000\nZn 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NbRh3.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.11), 28.8\u00b0(0.14), 31.5\u00b0(0.37), 33.0\u00b0(0.25), 37.1\u00b0(0.3), 38.8\u00b0(0.18), 43.2\u00b0(1.0), 45.1\u00b0(0.57), 49.0\u00b0(0.05), 54.4\u00b0(0.09), 60.9\u00b0(0.18), 65.7\u00b0(0.18), 68.8\u00b0(0.07), 74.7\u00b0(0.06), 77.9\u00b0(0.07), 79.0\u00b0(0.09), 81.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188756", "output": "2.84 2.84 9.29\n90 90 90\nBe 0.500 0.500 0.856\nBe 0.500 0.500 0.144\nNb 0.500 0.500 0.500\nRh -0.000 0.000 -0.000\nRh -0.000 -0.000 0.705\nRh 0.000 0.000 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiMoOs2.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.17), 30.9\u00b0(0.27), 33.7\u00b0(0.16), 40.3\u00b0(0.08), 41.2\u00b0(1.0), 44.2\u00b0(0.48), 52.3\u00b0(0.12), 54.8\u00b0(0.07), 61.4\u00b0(0.1), 64.3\u00b0(0.17), 72.9\u00b0(0.17), 78.6\u00b0(0.13), 79.2\u00b0(0.28), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194159", "output": "2.90 2.90 6.71\n90 90 90\nMo 0.500 0.500 0.750\nOs 0.000 0.000 0.030\nOs -0.000 -0.000 0.470\nSi 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Ge4Pt4.\nThe XRD pattern shows main peaks at: 16.2\u00b0(1.0), 23.0\u00b0(0.15), 28.3\u00b0(0.41), 32.8\u00b0(0.06), 36.8\u00b0(0.84), 40.5\u00b0(0.22), 43.9\u00b0(0.39), 47.1\u00b0(0.14), 50.1\u00b0(0.41), 68.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23544", "output": "6.69 6.69 6.69\n109 109 109\nNa -0.000 0.500 0.500\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.000\nGe -0.000 0.364 -0.000\nGe 0.364 -0.000 -0.000\nGe 0.000 0.000 0.364\nGe 0.636 0.636 0.636\nPt 0.000 0.000 0.718\nPt 0.718 0.000 0.000\nPt 0.282 0.282 0.282\nPt 0.000 0.718 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCBrN2O4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.13), 14.5\u00b0(0.21), 20.2\u00b0(0.16), 23.2\u00b0(0.16), 23.8\u00b0(0.33), 24.7\u00b0(0.42), 26.1\u00b0(0.38), 28.6\u00b0(1.0), 29.1\u00b0(0.39), 29.7\u00b0(0.9), 30.6\u00b0(0.58), 32.1\u00b0(0.29), 32.9\u00b0(0.23), 34.2\u00b0(0.22), 35.9\u00b0(0.16), 36.9\u00b0(0.23), 38.0\u00b0(0.36), 42.5\u00b0(0.32), 44.5\u00b0(0.17), 45.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85919", "output": "6.17 7.05 7.38\n116 103 95\nK 0.328 0.279 0.127\nK 0.672 0.721 0.873\nC 0.953 0.243 0.538\nC 0.047 0.757 0.462\nBr 0.797 0.203 0.711\nBr 0.203 0.797 0.289\nN 0.822 0.638 0.369\nN 0.178 0.362 0.631\nN 0.834 0.159 0.324\nN 0.166 0.841 0.676\nO 0.273 0.422 0.825\nO 0.715 0.588 0.473\nO 0.727 0.578 0.175\nO 0.372 0.946 0.742\nO 0.628 0.054 0.258\nO 0.285 0.412 0.527\nO 0.925 0.179 0.194\nO 0.075 0.821 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPtC2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.27), 24.5\u00b0(0.13), 27.1\u00b0(0.24), 34.1\u00b0(1.0), 36.9\u00b0(0.21), 38.5\u00b0(0.19), 45.7\u00b0(0.2), 47.7\u00b0(0.15), 50.2\u00b0(0.11), 52.6\u00b0(0.11), 54.3\u00b0(0.14), 56.1\u00b0(0.06), 58.0\u00b0(0.07), 62.0\u00b0(0.1), 65.0\u00b0(0.08), 66.8\u00b0(0.15), 70.2\u00b0(0.11), 71.8\u00b0(0.08), 75.4\u00b0(0.11), 83.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180411", "output": "3.63 4.03 4.03\n70 90 90\nY 0.000 0.999 0.999\nPt 0.500 0.386 0.386\nC 0.500 0.842 0.550\nC 0.500 0.550 0.842"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeV.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.25), 31.4\u00b0(0.28), 35.3\u00b0(0.41), 42.0\u00b0(1.0), 47.8\u00b0(0.14), 49.5\u00b0(0.35), 59.8\u00b0(0.15), 67.8\u00b0(0.15), 71.3\u00b0(0.16), 72.6\u00b0(0.1), 81.2\u00b0(0.06), 83.4\u00b0(0.06), 85.1\u00b0(0.08), 87.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67501", "output": "6.00 6.00 6.00\n154 154 35\nTi 0.345 0.345 0.000\nBe 0.005 0.005 -0.000\nV 0.650 0.650 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CS.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.1), 30.9\u00b0(0.26), 31.9\u00b0(0.2), 38.8\u00b0(1.0), 44.1\u00b0(0.07), 55.0\u00b0(0.26), 64.3\u00b0(0.06), 69.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16232", "output": "3.34 3.34 11.69\n90 90 120\nNb 0.333 0.667 0.405\nNb 0.667 0.333 0.905\nNb 0.667 0.333 0.595\nNb 0.333 0.667 0.095\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000\nS 0.667 0.333 0.250\nS 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThAg2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.16), 34.0\u00b0(1.0), 36.9\u00b0(0.73), 51.1\u00b0(0.31), 54.4\u00b0(0.08), 64.7\u00b0(0.29), 66.5\u00b0(0.13), 67.5\u00b0(0.23), 78.5\u00b0(0.07), 88.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14647", "output": "4.87 4.87 3.37\n90 90 120\nTh 0.000 0.000 0.000\nAg 0.333 0.667 0.500\nAg 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNiC2.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.21), 28.9\u00b0(0.19), 33.2\u00b0(1.0), 36.9\u00b0(0.22), 39.5\u00b0(0.16), 45.7\u00b0(0.13), 48.5\u00b0(0.17), 49.7\u00b0(0.11), 52.3\u00b0(0.06), 54.0\u00b0(0.08), 55.1\u00b0(0.14), 61.9\u00b0(0.09), 64.8\u00b0(0.07), 67.7\u00b0(0.11), 68.8\u00b0(0.11), 69.7\u00b0(0.08), 76.4\u00b0(0.08), 78.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172909", "output": "3.84 3.84 3.98\n90 90 107\nLa 0.001 0.999 0.000\nNi 0.387 0.613 0.500\nC 0.847 0.450 0.500\nC 0.550 0.153 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSi2.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.07), 22.6\u00b0(0.12), 32.9\u00b0(1.0), 34.3\u00b0(0.43), 39.8\u00b0(0.06), 45.6\u00b0(0.11), 48.2\u00b0(0.48), 48.8\u00b0(0.19), 58.3\u00b0(0.08), 61.0\u00b0(0.15), 69.0\u00b0(0.06), 80.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144496", "output": "6.25 6.25 10.46\n90 90 34\nMg 0.333 0.333 0.875\nMg 0.670 0.670 0.125\nMg 0.333 0.333 0.375\nMg 0.998 0.998 0.625\nSi 0.342 0.342 0.125\nSi 0.028 0.028 0.904\nSi 0.325 0.325 0.625\nSi 0.028 0.028 0.346\nSi 0.639 0.639 0.846\nSi 0.965 0.965 0.125\nSi 0.639 0.639 0.404\nSi 0.702 0.702 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O7F5.\nThe XRD pattern shows main peaks at: 23.9\u00b0(1.0), 25.1\u00b0(0.77), 33.7\u00b0(0.13), 34.2\u00b0(0.16), 35.7\u00b0(0.11), 40.7\u00b0(0.14), 42.0\u00b0(0.1), 43.3\u00b0(0.05), 48.9\u00b0(0.13), 49.4\u00b0(0.16), 51.5\u00b0(0.13), 54.8\u00b0(0.14), 55.2\u00b0(0.09), 56.7\u00b0(0.13), 58.5\u00b0(0.08), 62.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122519", "output": "5.04 5.23 8.81\n73 76 62\nV 0.224 0.266 0.274\nV 0.449 0.520 0.507\nV 0.705 0.744 0.765\nV 0.962 0.023 0.021\nO 0.091 0.671 0.571\nO 0.093 0.077 0.162\nO 0.595 0.169 0.070\nO 0.592 0.585 0.662\nO 0.434 0.411 0.328\nO 0.437 0.817 0.916\nO 0.942 0.322 0.417\nF 0.029 0.622 0.119\nF 0.485 0.871 0.370\nF 0.534 0.122 0.625\nF 0.989 0.368 0.869\nF 0.939 0.912 0.823"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Mo.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 42.3\u00b0(0.24), 46.2\u00b0(0.17), 49.7\u00b0(0.14), 64.3\u00b0(0.07), 67.2\u00b0(0.11), 70.2\u00b0(0.1), 75.6\u00b0(0.1), 81.2\u00b0(0.09), 85.6\u00b0(0.06), 86.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122681", "output": "5.04 5.04 3.93\n112 67 137\nGa 0.375 0.625 0.375\nGa 0.875 0.125 -0.125\nGa 0.625 0.375 0.625\nMo 0.125 0.875 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Hg.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 38.1\u00b0(0.48), 55.0\u00b0(0.33), 65.6\u00b0(0.43), 68.9\u00b0(0.12), 81.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107653", "output": "4.72 4.72 4.72\n90 90 90\nEr 0.000 0.500 0.500\nEr 0.500 0.000 0.500\nEr 0.500 0.500 0.000\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2S3.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 22.1\u00b0(0.23), 23.8\u00b0(0.31), 27.7\u00b0(0.35), 28.9\u00b0(0.19), 32.3\u00b0(0.89), 33.4\u00b0(0.31), 33.6\u00b0(0.35), 37.4\u00b0(0.2), 38.6\u00b0(0.11), 40.1\u00b0(0.09), 41.5\u00b0(0.08), 45.3\u00b0(0.08), 45.8\u00b0(0.08), 48.5\u00b0(0.08), 52.0\u00b0(0.25), 54.0\u00b0(0.11), 54.6\u00b0(0.2), 55.1\u00b0(0.27), 67.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169594", "output": "4.35 9.62 10.86\n90 89 90\nP 0.391 0.195 0.731\nP 0.609 0.805 0.269\nP 0.109 0.695 0.769\nP 0.891 0.305 0.231\nP 0.888 0.319 0.516\nP 0.112 0.681 0.484\nP 0.612 0.819 0.984\nP 0.388 0.181 0.016\nS 0.064 0.129 0.596\nS 0.936 0.871 0.404\nS 0.436 0.629 0.904\nS 0.564 0.371 0.096\nS 0.564 0.388 0.655\nS 0.436 0.612 0.345\nS 0.936 0.888 0.845\nS 0.064 0.112 0.155\nS 0.116 0.288 0.877\nS 0.884 0.712 0.123\nS 0.384 0.788 0.623\nS 0.616 0.212 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiIr.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 33.2\u00b0(0.14), 42.5\u00b0(0.75), 45.4\u00b0(0.39), 52.9\u00b0(0.14), 57.4\u00b0(0.2), 63.9\u00b0(0.25), 72.3\u00b0(0.12), 75.6\u00b0(0.1), 81.9\u00b0(0.23), 83.9\u00b0(0.07), 87.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181571", "output": "3.99 3.99 2.70\n90 90 120\nLi 0.333 0.667 0.500\nSi 0.667 0.333 0.500\nIr -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdInPt.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.17), 25.7\u00b0(0.11), 32.0\u00b0(0.8), 34.8\u00b0(1.0), 35.4\u00b0(0.35), 40.3\u00b0(0.51), 42.1\u00b0(0.43), 44.9\u00b0(0.28), 46.9\u00b0(0.1), 54.3\u00b0(0.1), 58.4\u00b0(0.16), 61.9\u00b0(0.29), 63.5\u00b0(0.12), 64.8\u00b0(0.37), 74.5\u00b0(0.12), 76.2\u00b0(0.11), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150113", "output": "7.75 7.75 4.04\n90 90 120\nNd 0.592 0.000 0.500\nNd 0.000 0.592 0.500\nNd 0.408 0.408 0.500\nIn 0.254 0.000 0.000\nIn 0.000 0.254 0.000\nIn 0.746 0.746 0.000\nPt -0.000 -0.000 0.500\nPt 0.333 0.667 0.000\nPt 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV2O6.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.05), 18.4\u00b0(1.0), 25.5\u00b0(0.76), 32.8\u00b0(0.12), 34.7\u00b0(0.1), 36.8\u00b0(0.27), 37.3\u00b0(0.09), 39.7\u00b0(0.06), 48.5\u00b0(0.38), 52.3\u00b0(0.18), 53.5\u00b0(0.22), 67.7\u00b0(0.07), 68.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8263", "output": "5.46 5.17 5.54\n89 119 90\nMg 0.438 0.513 0.876\nV 0.937 0.013 0.874\nV 0.061 0.513 0.122\nO 0.220 0.270 0.993\nO 0.773 0.756 0.993\nO 0.773 0.270 0.993\nO 0.220 0.756 0.993\nO 0.770 0.014 0.540\nO 0.234 0.513 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZn.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.08), 27.4\u00b0(0.31), 32.1\u00b0(1.0), 33.1\u00b0(0.22), 43.5\u00b0(0.17), 48.4\u00b0(0.21), 58.5\u00b0(0.16), 59.2\u00b0(0.16), 59.9\u00b0(0.2), 79.2\u00b0(0.07), 79.9\u00b0(0.13), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126745", "output": "3.76 3.76 5.41\n90 90 120\nK 0.667 0.333 0.750\nZn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaB6.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.68), 30.4\u00b0(1.0), 37.5\u00b0(0.45), 43.6\u00b0(0.23), 49.0\u00b0(0.48), 54.1\u00b0(0.28), 63.3\u00b0(0.1), 67.7\u00b0(0.29), 71.9\u00b0(0.21), 76.0\u00b0(0.14), 84.0\u00b0(0.09), 88.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189790", "output": "4.15 4.15 4.15\n90 90 90\nLa 0.000 -0.000 0.000\nB 0.801 0.500 0.500\nB 0.199 0.500 0.500\nB 0.500 0.500 0.801\nB 0.500 0.500 0.199\nB 0.500 0.199 0.500\nB 0.500 0.801 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2NiSn.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.07), 42.0\u00b0(1.0), 60.9\u00b0(0.16), 76.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15368", "output": "4.30 4.30 4.30\n60 60 60\nCu 0.250 0.250 0.250\nCu 0.750 0.750 0.750\nNi 0.500 0.500 0.500\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiHgO2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.65), 25.1\u00b0(0.77), 35.8\u00b0(0.37), 36.6\u00b0(1.0), 38.1\u00b0(0.11), 39.5\u00b0(0.61), 41.6\u00b0(0.13), 46.8\u00b0(0.17), 49.8\u00b0(0.48), 51.6\u00b0(0.1), 56.6\u00b0(0.29), 63.9\u00b0(0.22), 69.8\u00b0(0.29), 72.7\u00b0(0.13), 75.9\u00b0(0.12), 77.8\u00b0(0.06), 85.1\u00b0(0.11), 86.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46395", "output": "7.28 7.28 7.28\n23 23 23\nNi 0.500 0.500 0.500\nHg 0.000 0.000 0.000\nO 0.122 0.122 0.122\nO 0.878 0.878 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBePO4F.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.28), 21.0\u00b0(0.18), 24.1\u00b0(0.4), 27.9\u00b0(1.0), 32.2\u00b0(0.47), 36.8\u00b0(0.36), 41.6\u00b0(0.4), 42.8\u00b0(0.19), 53.0\u00b0(0.06), 60.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-174330", "output": "4.89 4.89 9.11\n74 105 90\nBa 0.004 0.996 0.000\nBa 0.254 0.247 0.501\nBe 0.653 0.833 0.336\nBe 0.418 0.597 0.836\nP 0.561 0.417 0.165\nP 0.833 0.689 0.665\nO 0.737 0.162 0.299\nO 0.605 0.395 0.006\nO 0.835 0.004 0.659\nO 0.684 0.697 0.196\nO 0.856 0.646 0.505\nO 0.246 0.416 0.159\nO 0.554 0.566 0.697\nO 0.089 0.514 0.799\nF 0.334 0.824 0.347\nF 0.426 0.916 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Cr3Si.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.33), 22.0\u00b0(0.08), 23.9\u00b0(0.16), 30.7\u00b0(0.23), 37.1\u00b0(0.59), 39.7\u00b0(1.0), 43.1\u00b0(0.18), 43.5\u00b0(0.73), 44.6\u00b0(0.43), 55.5\u00b0(0.09), 61.4\u00b0(0.13), 66.8\u00b0(0.11), 68.6\u00b0(0.39), 71.3\u00b0(0.17), 74.0\u00b0(0.23), 79.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116643", "output": "4.85 4.85 8.09\n90 90 120\nTa 0.333 0.667 0.435\nTa 0.667 0.333 0.565\nTa 0.667 0.333 0.935\nTa 0.333 0.667 0.065\nCr 0.828 0.172 0.250\nCr 0.828 0.655 0.250\nCr 0.345 0.172 0.250\nCr 0.172 0.828 0.750\nCr 0.172 0.345 0.750\nCr 0.655 0.828 0.750\nSi 0.000 0.000 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSnAs2.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.09), 25.1\u00b0(0.14), 27.4\u00b0(0.47), 29.8\u00b0(1.0), 34.8\u00b0(0.08), 40.9\u00b0(0.66), 42.6\u00b0(0.39), 47.1\u00b0(0.12), 51.4\u00b0(0.34), 52.0\u00b0(0.07), 61.1\u00b0(0.09), 61.8\u00b0(0.13), 65.3\u00b0(0.15), 68.9\u00b0(0.14), 70.1\u00b0(0.18), 76.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186915", "output": "4.24 4.24 6.50\n90 90 90\nSr 0.500 0.500 0.490\nSn -0.000 0.000 0.065\nAs 0.000 -0.000 0.473\nAs 0.500 0.500 -0.018"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeO3.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.22), 33.8\u00b0(1.0), 48.5\u00b0(0.53), 54.7\u00b0(0.07), 60.4\u00b0(0.36), 71.0\u00b0(0.27), 81.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35958", "output": "3.75 3.75 3.75\n90 90 90\nCa 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo.\nThe XRD pattern shows main peaks at: 40.3\u00b0(1.0), 58.4\u00b0(0.16), 73.3\u00b0(0.34), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14610", "output": "2.74 2.74 2.74\n109 109 109\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiGeO5.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.08), 20.0\u00b0(0.65), 24.1\u00b0(0.27), 26.7\u00b0(1.0), 27.6\u00b0(0.2), 33.6\u00b0(0.88), 38.2\u00b0(0.19), 43.0\u00b0(0.1), 43.5\u00b0(0.28), 45.2\u00b0(0.14), 45.7\u00b0(0.11), 47.8\u00b0(0.08), 55.1\u00b0(0.29), 57.0\u00b0(0.22), 59.2\u00b0(0.12), 60.6\u00b0(0.19), 62.3\u00b0(0.14), 66.1\u00b0(0.25), 71.2\u00b0(0.08), 79.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173067", "output": "4.43 6.67 6.67\n90 90 90\nLi 0.500 -0.000 -0.000\nLi 0.500 -0.000 0.500\nLi 0.500 0.500 0.500\nLi 0.500 0.500 -0.000\nTi 0.112 0.250 0.250\nTi 0.888 0.750 0.750\nGe -0.000 0.250 0.750\nGe -0.000 0.750 0.250\nO 0.762 0.464 0.750\nO 0.762 0.036 0.750\nO 0.277 0.750 0.750\nO 0.723 0.250 0.250\nO 0.238 0.250 0.964\nO 0.238 0.536 0.250\nO 0.238 0.964 0.250\nO 0.238 0.250 0.536\nO 0.762 0.750 0.036\nO 0.762 0.750 0.464"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InI.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 27.6\u00b0(0.37), 33.4\u00b0(0.55), 36.7\u00b0(0.22), 37.4\u00b0(0.2), 39.6\u00b0(0.05), 43.9\u00b0(0.16), 46.6\u00b0(0.15), 47.1\u00b0(0.15), 53.4\u00b0(0.14), 60.3\u00b0(0.16), 61.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115140", "output": "9.67 4.80 8.45\n106 72 41\nIn 0.888 0.010 0.030\nIn 0.976 0.627 0.529\nI 0.469 0.388 0.530\nI 0.395 0.249 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2N.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.48), 33.4\u00b0(1.0), 42.8\u00b0(0.21), 53.0\u00b0(0.14), 55.4\u00b0(0.28), 61.8\u00b0(0.13), 64.4\u00b0(0.09), 70.2\u00b0(0.08), 86.1\u00b0(0.08), 87.3\u00b0(0.06), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156126", "output": "5.97 5.97 3.47\n90 90 90\nCe 0.289 0.289 0.000\nCe 0.711 0.711 0.000\nCe 0.789 0.211 0.500\nCe 0.211 0.789 0.500\nN 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2GeAu.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.11), 33.6\u00b0(1.0), 39.6\u00b0(0.06), 48.3\u00b0(0.17), 60.1\u00b0(0.37), 70.6\u00b0(0.11), 80.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157127", "output": "5.33 5.33 5.33\n60 60 60\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nGe 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDy3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.12), 21.3\u00b0(0.19), 25.0\u00b0(0.1), 29.0\u00b0(0.23), 31.5\u00b0(0.25), 33.1\u00b0(1.0), 41.9\u00b0(0.09), 43.3\u00b0(0.14), 51.4\u00b0(0.18), 57.1\u00b0(0.2), 61.5\u00b0(0.22), 62.5\u00b0(0.15), 80.4\u00b0(0.08), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38643", "output": "7.12 7.12 5.68\n90 90 120\nNa 0.333 0.667 0.750\nNa 0.667 0.333 0.250\nDy 0.163 0.837 0.250\nDy 0.837 0.674 0.750\nDy 0.326 0.163 0.750\nDy 0.837 0.163 0.750\nDy 0.163 0.326 0.250\nDy 0.674 0.837 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 27.6\u00b0(0.09), 37.3\u00b0(0.35), 37.8\u00b0(0.46), 47.0\u00b0(0.13), 52.1\u00b0(0.09), 55.3\u00b0(0.29), 59.6\u00b0(0.17), 61.9\u00b0(0.17), 63.3\u00b0(0.05), 72.8\u00b0(0.07), 77.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79556", "output": "6.47 3.51 3.86\n90 90 90\nS 0.094 0.768 0.260\nS 0.906 0.268 0.260\nS 0.594 0.769 0.760\nS 0.406 0.269 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiRhF6.\nThe XRD pattern shows main peaks at: 19.6\u00b0(1.0), 22.7\u00b0(0.54), 32.3\u00b0(0.59), 38.0\u00b0(0.54), 46.3\u00b0(0.56), 50.7\u00b0(0.08), 57.5\u00b0(0.08), 67.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105677", "output": "5.55 5.55 5.55\n60 60 60\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nF 0.252 0.252 0.748\nF 0.252 0.748 0.748\nF 0.748 0.748 0.252\nF 0.252 0.748 0.252\nF 0.748 0.252 0.748\nF 0.748 0.252 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGeRh.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.56), 23.9\u00b0(0.18), 24.6\u00b0(0.29), 27.2\u00b0(0.21), 35.2\u00b0(0.7), 36.6\u00b0(0.23), 37.0\u00b0(0.87), 42.5\u00b0(1.0), 43.2\u00b0(0.53), 43.8\u00b0(0.63), 44.8\u00b0(0.27), 45.9\u00b0(0.13), 48.4\u00b0(0.14), 48.7\u00b0(0.15), 51.2\u00b0(0.22), 53.5\u00b0(0.2), 63.2\u00b0(0.33), 70.3\u00b0(0.28), 77.5\u00b0(0.17), 79.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151815", "output": "4.14 6.55 7.45\n90 90 90\nSc 0.250 0.013 0.304\nSc 0.750 0.487 0.804\nSc 0.750 0.987 0.696\nSc 0.250 0.513 0.196\nGe 0.250 0.275 0.613\nGe 0.750 0.225 0.113\nGe 0.750 0.725 0.387\nGe 0.250 0.775 0.887\nRh 0.250 0.157 0.936\nRh 0.750 0.343 0.436\nRh 0.750 0.843 0.064\nRh 0.250 0.657 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4NbZn.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.25), 25.3\u00b0(0.16), 29.8\u00b0(1.0), 31.1\u00b0(0.6), 36.1\u00b0(0.14), 39.5\u00b0(0.06), 44.6\u00b0(0.07), 47.4\u00b0(0.34), 52.0\u00b0(0.33), 54.5\u00b0(0.05), 61.0\u00b0(0.13), 61.8\u00b0(0.25), 73.0\u00b0(0.24), 76.6\u00b0(0.05), 84.2\u00b0(0.07), 84.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64437", "output": "7.04 7.04 7.04\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nNb 0.250 0.250 0.250\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSnPd2.\nThe XRD pattern shows main peaks at: 37.5\u00b0(1.0), 54.0\u00b0(0.16), 67.6\u00b0(0.35), 80.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187982", "output": "4.80 4.80 4.80\n59 60 60\nY 0.750 0.750 0.750\nSn 0.250 0.250 0.250\nPd 0.000 1.000 1.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAlRh.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.08), 23.4\u00b0(0.1), 25.3\u00b0(0.13), 26.6\u00b0(0.31), 27.6\u00b0(0.12), 32.9\u00b0(0.65), 33.7\u00b0(0.15), 34.7\u00b0(1.0), 35.6\u00b0(0.23), 39.3\u00b0(0.22), 40.0\u00b0(0.1), 41.5\u00b0(0.15), 41.9\u00b0(0.31), 44.6\u00b0(0.26), 51.5\u00b0(0.18), 56.1\u00b0(0.13), 62.9\u00b0(0.19), 64.4\u00b0(0.09), 71.9\u00b0(0.11), 74.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133340", "output": "4.31 7.04 8.11\n90 90 90\nNd 0.250 0.537 0.181\nNd 0.750 0.463 0.819\nNd 0.750 0.963 0.681\nNd 0.250 0.037 0.319\nAl 0.250 0.636 0.562\nAl 0.750 0.364 0.438\nAl 0.750 0.864 0.062\nAl 0.250 0.136 0.938\nRh 0.250 0.772 0.885\nRh 0.750 0.228 0.115\nRh 0.750 0.728 0.385\nRh 0.250 0.272 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTlF4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 26.5\u00b0(0.49), 32.5\u00b0(0.48), 37.5\u00b0(0.46), 42.0\u00b0(0.09), 42.4\u00b0(0.2), 46.5\u00b0(0.23), 50.3\u00b0(0.21), 50.7\u00b0(0.24), 53.8\u00b0(0.06), 54.5\u00b0(0.08), 58.0\u00b0(0.11), 60.9\u00b0(0.1), 61.5\u00b0(0.13), 64.6\u00b0(0.14), 68.1\u00b0(0.12), 71.3\u00b0(0.08), 80.1\u00b0(0.05), 86.2\u00b0(0.06), 89.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138846", "output": "4.79 4.79 3.37\n90 90 90\nLi 0.000 0.000 0.500\nTl 0.500 0.500 0.000\nF 0.813 0.813 0.000\nF 0.716 0.284 0.500\nF 0.187 0.187 0.000\nF 0.284 0.716 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PPbSe3.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.4), 18.1\u00b0(0.38), 19.1\u00b0(0.28), 19.5\u00b0(0.47), 24.8\u00b0(0.74), 25.3\u00b0(0.36), 29.1\u00b0(0.33), 29.5\u00b0(1.0), 30.8\u00b0(0.37), 31.9\u00b0(0.82), 32.7\u00b0(0.41), 33.9\u00b0(0.28), 35.5\u00b0(0.52), 36.0\u00b0(0.78), 36.6\u00b0(0.41), 37.3\u00b0(0.34), 38.4\u00b0(0.29), 43.8\u00b0(0.26), 44.9\u00b0(0.2), 59.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29218", "output": "7.05 7.70 9.82\n90 91 90\nP 0.836 0.141 0.715\nP 0.336 0.859 0.215\nP 0.716 0.359 0.843\nP 0.216 0.641 0.343\nPb 0.312 0.140 0.532\nPb 0.740 0.640 0.526\nPb 0.812 0.860 0.032\nPb 0.240 0.360 0.026\nSe 0.886 0.252 0.511\nSe 0.442 0.441 0.335\nSe 0.611 0.941 0.723\nSe 0.598 0.956 0.324\nSe 0.667 0.248 0.047\nSe 0.111 0.059 0.223\nSe 0.167 0.752 0.547\nSe 0.455 0.456 0.734\nSe 0.942 0.559 0.835\nSe 0.955 0.544 0.234\nSe 0.098 0.044 0.824\nSe 0.386 0.748 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HW.\nThe XRD pattern shows main peaks at: 35.2\u00b0(0.22), 37.8\u00b0(0.25), 40.1\u00b0(1.0), 52.5\u00b0(0.15), 63.1\u00b0(0.18), 69.7\u00b0(0.2), 75.9\u00b0(0.22), 77.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188444", "output": "2.95 2.95 4.76\n90 90 120\nH -0.000 0.000 0.000\nH -0.000 0.000 0.500\nW 0.667 0.333 0.250\nW 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbRe.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.12), 39.7\u00b0(1.0), 57.4\u00b0(0.17), 72.0\u00b0(0.33), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129385", "output": "3.21 3.21 3.21\n90 90 90\nNb 0.500 0.500 0.500\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.56), 34.7\u00b0(1.0), 42.8\u00b0(0.17), 49.8\u00b0(0.18), 56.2\u00b0(0.22), 62.1\u00b0(0.38), 73.1\u00b0(0.11), 78.4\u00b0(0.1), 83.5\u00b0(0.16), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78565", "output": "3.66 3.66 3.66\n90 90 90\nMg 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuF.\nThe XRD pattern shows main peaks at: 14.0\u00b0(1.0), 28.2\u00b0(0.23), 31.7\u00b0(0.46), 34.8\u00b0(0.49), 42.9\u00b0(0.38), 45.5\u00b0(0.17), 47.8\u00b0(0.21), 54.3\u00b0(0.32), 64.2\u00b0(0.11), 66.3\u00b0(0.05), 68.1\u00b0(0.08), 73.5\u00b0(0.07), 75.3\u00b0(0.07), 77.1\u00b0(0.11), 82.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135711", "output": "2.82 2.82 6.34\n90 90 90\nLi 0.000 0.000 -0.013\nAu 0.000 0.000 0.376\nF 0.000 0.000 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAg2Ge2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.18), 31.8\u00b0(0.32), 32.7\u00b0(1.0), 40.1\u00b0(0.61), 43.9\u00b0(0.34), 46.5\u00b0(0.16), 58.0\u00b0(0.2), 58.8\u00b0(0.11), 68.2\u00b0(0.23), 83.3\u00b0(0.12), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15979", "output": "4.50 4.50 6.28\n110 110 90\nSr 0.000 0.000 0.000\nAg 0.250 0.750 0.500\nAg 0.750 0.250 0.500\nGe 0.615 0.615 0.230\nGe 0.385 0.385 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSn.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.24), 28.6\u00b0(0.26), 31.4\u00b0(1.0), 40.4\u00b0(0.18), 49.3\u00b0(0.19), 52.5\u00b0(0.24), 58.0\u00b0(0.23), 59.6\u00b0(0.15), 74.9\u00b0(0.09), 80.9\u00b0(0.13), 83.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126855", "output": "3.70 3.70 6.23\n90 90 120\nRb 0.667 0.333 0.750\nSn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3HPt.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.11), 31.6\u00b0(0.1), 38.9\u00b0(1.0), 45.2\u00b0(0.45), 50.9\u00b0(0.05), 65.9\u00b0(0.32), 79.3\u00b0(0.37), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189387", "output": "4.01 4.01 4.01\n90 90 90\nH 0.000 0.000 0.000\nMo 0.000 0.500 0.000\nMo 0.000 0.000 0.500\nMo 0.500 0.000 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S2Br.\nThe XRD pattern shows main peaks at: 17.7\u00b0(1.0), 21.8\u00b0(0.33), 25.2\u00b0(0.81), 30.9\u00b0(0.45), 33.5\u00b0(0.4), 38.2\u00b0(0.67), 40.3\u00b0(0.15), 42.4\u00b0(0.44), 46.3\u00b0(0.29), 51.7\u00b0(0.43), 53.4\u00b0(0.15), 55.0\u00b0(0.14), 56.7\u00b0(0.14), 63.0\u00b0(0.11), 64.5\u00b0(0.17), 66.0\u00b0(0.11), 67.5\u00b0(0.17), 78.9\u00b0(0.17), 83.0\u00b0(0.08), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138358", "output": "5.00 7.08 2.67\n90 90 90\nS 0.193 0.951 0.000\nS 0.807 0.951 0.000\nBr 0.000 0.451 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce10Ni3Sn3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.2), 27.1\u00b0(0.23), 30.6\u00b0(0.13), 31.2\u00b0(0.26), 31.9\u00b0(0.79), 33.3\u00b0(1.0), 35.1\u00b0(0.72), 35.5\u00b0(0.51), 37.1\u00b0(0.18), 41.1\u00b0(0.14), 43.5\u00b0(0.05), 51.5\u00b0(0.09), 53.3\u00b0(0.17), 54.8\u00b0(0.16), 55.8\u00b0(0.11), 63.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143871", "output": "8.80 8.47 7.90\n64 60 54\nCe 0.522 0.179 0.469\nCe 0.169 0.531 0.821\nCe 0.023 0.709 0.291\nCe 0.722 -0.002 0.002\nCe 0.469 0.831 0.522\nCe 0.821 0.478 0.169\nCe 0.002 0.278 0.722\nCe 0.291 0.977 0.023\nCe 0.436 0.564 0.044\nCe 0.044 0.956 0.436\nNi 0.842 0.158 0.122\nNi 0.122 0.878 0.842\nNi 0.404 0.596 0.404\nSn 0.641 0.359 0.641\nSn 0.247 0.253 0.247\nSn 0.747 0.753 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Te.\nThe XRD pattern shows main peaks at: 8.3\u00b0(0.41), 22.9\u00b0(0.07), 25.0\u00b0(0.07), 27.1\u00b0(1.0), 30.3\u00b0(0.54), 31.5\u00b0(0.08), 33.0\u00b0(0.26), 39.6\u00b0(0.09), 40.0\u00b0(0.13), 43.4\u00b0(0.2), 45.8\u00b0(0.06), 51.9\u00b0(0.33), 52.8\u00b0(0.07), 55.6\u00b0(0.12), 60.5\u00b0(0.08), 63.0\u00b0(0.06), 69.9\u00b0(0.07), 71.5\u00b0(0.09), 85.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65645", "output": "4.17 4.17 10.70\n90 90 90\nBa 0.500 0.500 0.684\nSr 0.000 0.000 0.013\nSr 0.500 0.500 0.316\nTe 0.000 0.000 0.487"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgPt2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.66), 31.3\u00b0(0.72), 40.2\u00b0(1.0), 44.9\u00b0(0.37), 50.5\u00b0(0.12), 51.8\u00b0(0.34), 60.6\u00b0(0.23), 65.3\u00b0(0.12), 69.8\u00b0(0.21), 70.9\u00b0(0.13), 74.2\u00b0(0.12), 79.6\u00b0(0.3), 86.9\u00b0(0.12), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189747", "output": "4.61 4.61 4.61\n128 128 76\nMg 0.750 0.250 0.500\nPt 0.000 0.000 -0.000\nPt 0.500 0.500 0.000\nLi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRe2Bi.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.12), 24.5\u00b0(0.33), 30.7\u00b0(0.11), 38.8\u00b0(1.0), 41.4\u00b0(0.08), 44.0\u00b0(0.37), 47.0\u00b0(0.15), 50.3\u00b0(0.06), 51.0\u00b0(0.09), 62.0\u00b0(0.05), 64.0\u00b0(0.12), 66.4\u00b0(0.23), 77.4\u00b0(0.3), 81.8\u00b0(0.13), 83.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68178", "output": "4.84 4.84 4.84\n129 129 73\nBe 0.500 0.500 0.000\nRe 0.000 0.000 0.000\nRe 0.250 0.750 0.500\nBi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCrO3.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.11), 34.1\u00b0(1.0), 35.6\u00b0(0.16), 39.9\u00b0(0.06), 41.5\u00b0(0.06), 43.6\u00b0(0.11), 48.0\u00b0(0.13), 50.0\u00b0(0.23), 51.6\u00b0(0.09), 56.7\u00b0(0.12), 60.1\u00b0(0.12), 61.2\u00b0(0.11), 63.1\u00b0(0.24), 71.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137750", "output": "5.04 5.28 7.57\n90 90 90\nTi 0.500 0.500 0.000\nTi 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nTi 0.000 0.000 0.500\nCr 0.515 0.930 0.750\nCr 0.985 0.430 0.750\nCr 0.015 0.570 0.250\nCr 0.485 0.070 0.250\nO 0.320 0.810 0.078\nO 0.180 0.310 0.422\nO 0.180 0.310 0.078\nO 0.144 0.069 0.750\nO 0.856 0.931 0.250\nO 0.680 0.190 0.578\nO 0.820 0.690 0.578\nO 0.680 0.190 0.922\nO 0.320 0.810 0.422\nO 0.644 0.431 0.250\nO 0.820 0.690 0.922\nO 0.356 0.569 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2TlZn.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.1), 35.3\u00b0(1.0), 50.8\u00b0(0.16), 63.3\u00b0(0.36), 74.6\u00b0(0.11), 85.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101407", "output": "5.09 5.09 5.09\n59 60 60\nLu 0.250 0.250 0.250\nLu 0.750 0.750 0.750\nTl 0.500 0.500 0.500\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCoSi2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.31), 22.4\u00b0(0.15), 24.6\u00b0(0.25), 31.0\u00b0(0.22), 31.7\u00b0(0.73), 35.0\u00b0(0.75), 35.3\u00b0(1.0), 39.7\u00b0(0.41), 41.7\u00b0(0.13), 44.4\u00b0(0.34), 44.9\u00b0(0.31), 49.7\u00b0(0.18), 55.0\u00b0(0.25), 58.2\u00b0(0.33), 61.1\u00b0(0.22), 65.0\u00b0(0.21), 68.8\u00b0(0.12), 73.7\u00b0(0.22), 75.8\u00b0(0.13), 76.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149743", "output": "8.49 8.49 4.03\n90 90 152\nCe 0.109 0.891 0.750\nCe 0.891 0.109 0.250\nCo 0.321 0.679 0.750\nCo 0.679 0.321 0.250\nSi 0.459 0.541 0.750\nSi 0.541 0.459 0.250\nSi 0.750 0.250 0.750\nSi 0.250 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Dy.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 35.1\u00b0(0.5), 50.5\u00b0(0.36), 60.0\u00b0(0.41), 63.0\u00b0(0.12), 74.2\u00b0(0.06), 82.2\u00b0(0.18), 84.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109065", "output": "5.11 5.11 5.11\n90 90 90\nNd 0.000 0.500 0.500\nNd 0.500 0.000 0.500\nNd 0.500 0.500 0.000\nDy 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnTc2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.12), 32.0\u00b0(0.08), 39.8\u00b0(0.59), 42.4\u00b0(1.0), 57.5\u00b0(0.21), 65.5\u00b0(0.07), 74.0\u00b0(0.38), 79.4\u00b0(0.15), 85.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185630", "output": "3.21 3.21 5.70\n90 90 90\nTi 0.500 0.500 0.626\nZn 0.000 0.000 0.879\nTc -0.000 -0.000 0.376\nTc 0.500 0.500 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTaCo4.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.14), 26.2\u00b0(0.07), 37.4\u00b0(0.61), 44.2\u00b0(1.0), 46.2\u00b0(0.19), 67.5\u00b0(0.2), 72.2\u00b0(0.3), 79.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102161", "output": "4.81 4.81 4.81\n60 60 60\nZr 0.000 0.000 0.000\nTa 0.250 0.250 0.250\nCo 0.625 0.625 0.126\nCo 0.625 0.126 0.625\nCo 0.126 0.625 0.625\nCo 0.625 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2TeS2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.54), 24.8\u00b0(0.86), 29.3\u00b0(1.0), 30.6\u00b0(0.13), 35.2\u00b0(0.08), 38.7\u00b0(0.33), 46.3\u00b0(0.24), 46.7\u00b0(0.42), 50.9\u00b0(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12741", "output": "7.15 7.15 7.18\n119 119 90\nGa 0.884 0.161 0.322\nGa 0.411 0.188 0.822\nGa 0.438 0.161 0.322\nGa 0.411 0.634 0.822\nTe 0.247 0.747 0.494\nTe -0.003 -0.003 -0.006\nS 0.636 0.379 0.273\nS 0.144 0.386 0.773\nS 0.629 0.386 0.773\nS 0.636 0.894 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2AgGe.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 48.2\u00b0(0.2), 60.0\u00b0(0.4), 70.5\u00b0(0.12), 80.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157175", "output": "5.34 5.34 5.34\n60 60 60\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbInCo2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.1), 31.2\u00b0(1.0), 33.7\u00b0(0.21), 35.7\u00b0(0.32), 37.9\u00b0(0.28), 38.3\u00b0(0.68), 42.1\u00b0(0.3), 42.5\u00b0(0.14), 44.1\u00b0(0.23), 44.4\u00b0(0.25), 45.5\u00b0(0.3), 48.1\u00b0(0.17), 59.1\u00b0(0.15), 60.6\u00b0(0.13), 61.4\u00b0(0.16), 63.7\u00b0(0.16), 65.2\u00b0(0.14), 65.9\u00b0(0.13), 68.7\u00b0(0.13), 86.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17678", "output": "3.99 5.03 7.12\n90 90 90\nTb 0.500 0.250 0.723\nTb 0.500 0.750 0.277\nIn 0.000 0.250 0.351\nIn 0.000 0.750 0.649\nCo 0.500 0.750 0.907\nCo 0.500 0.250 0.093\nCo 0.000 0.000 0.000\nCo 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SnF6.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 21.2\u00b0(0.17), 30.1\u00b0(0.71), 35.4\u00b0(0.44), 43.1\u00b0(0.46), 62.6\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105292", "output": "5.94 5.94 5.94\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nF 0.762 0.238 0.238\nF 0.238 0.762 0.762\nF 0.238 0.762 0.238\nF 0.762 0.238 0.762\nF 0.238 0.238 0.762\nF 0.762 0.762 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Ga3Cu.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.15), 33.0\u00b0(1.0), 41.0\u00b0(0.55), 42.3\u00b0(0.07), 46.9\u00b0(0.09), 53.6\u00b0(0.25), 64.0\u00b0(0.2), 69.6\u00b0(0.24), 74.6\u00b0(0.09), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107540", "output": "4.40 4.40 7.75\n90 90 120\nNd 0.333 0.667 0.734\nNd 0.333 0.667 0.263\nGa 0.667 0.333 0.487\nGa 0.667 0.333 0.037\nGa 0.000 0.000 0.962\nCu 0.000 0.000 0.517"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCl3.\nThe XRD pattern shows main peaks at: 15.1\u00b0(1.0), 20.9\u00b0(0.43), 25.9\u00b0(0.35), 26.7\u00b0(0.53), 32.7\u00b0(0.11), 34.4\u00b0(0.96), 35.2\u00b0(0.12), 37.2\u00b0(0.28), 40.3\u00b0(0.5), 42.5\u00b0(0.1), 45.4\u00b0(0.1), 46.1\u00b0(0.3), 46.5\u00b0(0.25), 47.5\u00b0(0.15), 51.3\u00b0(0.18), 54.9\u00b0(0.1), 61.8\u00b0(0.13), 64.5\u00b0(0.18), 72.5\u00b0(0.12), 73.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8587", "output": "3.83 6.19 8.50\n90 90 108\nTb 0.757 0.514 0.250\nTb 0.243 0.486 0.750\nCl 0.147 0.294 0.066\nCl 0.853 0.706 0.934\nCl 0.584 0.167 0.750\nCl 0.416 0.833 0.250\nCl 0.147 0.294 0.434\nCl 0.853 0.706 0.566"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCoGe.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.32), 26.1\u00b0(0.14), 35.8\u00b0(1.0), 37.2\u00b0(0.28), 41.1\u00b0(0.24), 41.8\u00b0(0.18), 44.8\u00b0(0.2), 49.3\u00b0(0.05), 53.7\u00b0(0.05), 56.6\u00b0(0.15), 59.6\u00b0(0.15), 60.1\u00b0(0.12), 71.5\u00b0(0.14), 72.4\u00b0(0.14), 84.7\u00b0(0.06), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161728", "output": "4.39 6.83 6.84\n90 90 90\nU 0.750 0.480 0.703\nU 0.750 0.980 0.797\nU 0.250 0.520 0.297\nU 0.250 0.020 0.203\nCo 0.750 0.216 0.448\nCo 0.750 0.716 0.052\nCo 0.250 0.784 0.552\nCo 0.250 0.284 0.948\nGe 0.750 0.809 0.399\nGe 0.750 0.309 0.101\nGe 0.250 0.191 0.601\nGe 0.250 0.691 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4I2O.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.26), 20.4\u00b0(0.21), 22.9\u00b0(0.63), 24.0\u00b0(0.67), 26.1\u00b0(0.35), 30.9\u00b0(0.3), 31.7\u00b0(1.0), 34.2\u00b0(0.67), 38.8\u00b0(0.08), 39.5\u00b0(0.17), 40.2\u00b0(0.27), 41.6\u00b0(0.32), 46.8\u00b0(0.33), 49.2\u00b0(0.23), 53.8\u00b0(0.17), 54.9\u00b0(0.16), 55.5\u00b0(0.12), 59.2\u00b0(0.17), 59.7\u00b0(0.31), 82.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22713", "output": "9.45 9.45 9.45\n147 147 46\nK 0.500 0.000 0.500\nK 0.148 0.148 -0.000\nK 0.852 0.852 -0.000\nK -0.000 0.500 0.500\nI 0.353 0.353 0.000\nI 0.647 0.647 -0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMnTl.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.6), 39.6\u00b0(1.0), 46.8\u00b0(0.35), 57.3\u00b0(0.16), 63.0\u00b0(0.13), 71.9\u00b0(0.33), 77.0\u00b0(0.11), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51127", "output": "4.55 4.55 4.55\n60 60 60\nHf 0.250 0.250 0.250\nMn 0.000 0.000 -0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAs2.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.11), 32.2\u00b0(0.44), 33.6\u00b0(0.4), 35.5\u00b0(0.76), 36.9\u00b0(0.52), 40.4\u00b0(1.0), 41.7\u00b0(0.16), 44.2\u00b0(0.45), 47.6\u00b0(0.07), 48.7\u00b0(0.32), 57.1\u00b0(0.1), 59.6\u00b0(0.16), 62.7\u00b0(0.18), 66.0\u00b0(0.08), 67.9\u00b0(0.25), 76.0\u00b0(0.08), 76.8\u00b0(0.11), 78.3\u00b0(0.08), 81.0\u00b0(0.16), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12781", "output": "3.74 6.87 9.13\n90 90 90\nZr 0.750 0.227 0.839\nZr 0.250 0.773 0.161\nZr 0.750 0.727 0.661\nZr 0.250 0.273 0.339\nAs 0.750 0.120 0.543\nAs 0.250 0.880 0.457\nAs 0.750 0.620 0.957\nAs 0.250 0.380 0.043\nAs 0.750 0.082 0.149\nAs 0.250 0.918 0.851\nAs 0.750 0.582 0.351\nAs 0.250 0.418 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2BeCl.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 41.3\u00b0(0.54), 46.5\u00b0(0.23), 48.3\u00b0(0.12), 50.5\u00b0(0.27), 67.9\u00b0(0.07), 82.7\u00b0(0.12), 83.7\u00b0(0.07), 89.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70873", "output": "2.76 2.76 7.17\n90 90 90\nMn 0.000 0.000 0.044\nMn 0.500 0.500 0.236\nBe 0.000 0.000 0.400\nCl 0.500 0.500 0.820"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAgS.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.24), 25.9\u00b0(0.09), 27.1\u00b0(0.15), 29.3\u00b0(0.12), 34.2\u00b0(1.0), 36.0\u00b0(0.08), 37.0\u00b0(0.25), 42.7\u00b0(0.16), 43.4\u00b0(0.07), 44.9\u00b0(0.35), 48.5\u00b0(0.15), 49.2\u00b0(0.17), 53.2\u00b0(0.08), 58.9\u00b0(0.07), 61.9\u00b0(0.08), 63.7\u00b0(0.09), 65.4\u00b0(0.12), 72.7\u00b0(0.07), 76.0\u00b0(0.09), 80.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152547", "output": "4.03 6.59 8.08\n90 90 90\nCu 0.000 0.562 0.726\nCu 0.000 0.438 0.226\nCu 0.500 0.062 0.742\nCu 0.500 0.938 0.242\nAg 0.000 0.924 0.493\nAg 0.000 0.076 0.993\nAg 0.500 0.424 0.974\nAg 0.500 0.576 0.474\nS 0.000 0.208 0.702\nS 0.000 0.792 0.202\nS 0.500 0.708 0.765\nS 0.500 0.292 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2DySc.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.12), 31.7\u00b0(1.0), 37.3\u00b0(0.07), 45.4\u00b0(0.18), 56.4\u00b0(0.37), 66.2\u00b0(0.12), 75.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157152", "output": "5.65 5.65 5.65\n60 60 60\nLa 0.500 0.500 0.500\nLa 0.000 0.000 0.000\nDy 0.250 0.250 0.250\nSc 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrO2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 35.5\u00b0(0.08), 36.7\u00b0(0.41), 40.2\u00b0(0.25), 45.4\u00b0(0.49), 52.1\u00b0(0.15), 59.9\u00b0(0.22), 63.7\u00b0(0.2), 66.9\u00b0(0.12), 81.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47182", "output": "2.92 2.92 9.75\n90 90 120\nLi 0.333 0.667 0.761\nLi 0.667 0.333 0.261\nCr 0.333 0.667 0.500\nCr 0.667 0.333 0.000\nO 0.000 0.000 0.387\nO 0.333 0.667 0.111\nO 0.667 0.333 0.611\nO 0.000 0.000 0.887"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGa2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.18), 33.9\u00b0(1.0), 41.0\u00b0(0.47), 49.6\u00b0(0.09), 54.2\u00b0(0.23), 66.3\u00b0(0.24), 70.2\u00b0(0.24), 74.8\u00b0(0.08), 82.8\u00b0(0.08), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4861", "output": "4.40 4.40 3.67\n90 90 120\nYb 0.000 0.000 0.000\nGa 0.667 0.333 0.500\nGa 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlZnRhPt.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.14), 29.4\u00b0(0.32), 42.0\u00b0(1.0), 52.1\u00b0(0.09), 60.9\u00b0(0.16), 76.8\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192619", "output": "4.30 4.30 4.30\n60 60 60\nZn 0.750 0.750 0.750\nRh 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nPt -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSiBIr3.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.3), 31.7\u00b0(0.73), 37.4\u00b0(1.0), 41.6\u00b0(0.46), 45.9\u00b0(0.51), 52.5\u00b0(0.16), 57.2\u00b0(0.27), 64.0\u00b0(0.14), 66.2\u00b0(0.41), 67.6\u00b0(0.21), 73.5\u00b0(0.1), 79.9\u00b0(0.12), 85.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100416", "output": "5.55 5.55 3.49\n90 90 119\nCe 0.667 0.333 0.000\nSi 0.333 0.667 0.000\nB 0.000 0.000 0.000\nIr 0.160 0.320 0.500\nIr 0.680 0.840 0.500\nIr 0.160 0.840 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLaGeS4.\nThe XRD pattern shows main peaks at: 10.8\u00b0(1.0), 17.0\u00b0(0.49), 19.2\u00b0(0.15), 25.5\u00b0(0.23), 26.5\u00b0(0.43), 28.0\u00b0(0.13), 28.7\u00b0(0.13), 29.2\u00b0(0.17), 29.8\u00b0(0.31), 32.2\u00b0(0.47), 32.7\u00b0(0.44), 34.5\u00b0(0.22), 38.9\u00b0(0.39), 41.8\u00b0(0.31), 42.9\u00b0(0.1), 50.4\u00b0(0.14), 50.8\u00b0(0.11), 54.5\u00b0(0.1), 58.0\u00b0(0.1), 58.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-174623", "output": "6.73 6.70 8.63\n72 90 90\nLa 0.500 0.768 0.555\nLa -0.000 0.232 0.445\nGe 0.026 0.784 0.311\nGe 0.526 0.216 0.689\nK 0.512 0.731 0.065\nK 0.012 0.269 0.935\nS 0.756 0.987 0.278\nS 0.256 0.013 0.722\nS 0.770 0.977 0.734\nS 0.270 0.023 0.266\nS 0.029 0.586 0.149\nS 0.529 0.414 0.851\nS 0.568 0.411 0.428\nS 0.068 0.589 0.572"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgS4.\nThe XRD pattern shows main peaks at: 15.5\u00b0(1.0), 17.5\u00b0(0.32), 19.5\u00b0(0.49), 21.8\u00b0(0.29), 23.5\u00b0(0.34), 26.9\u00b0(0.71), 28.1\u00b0(0.66), 29.7\u00b0(0.16), 30.8\u00b0(0.29), 32.2\u00b0(0.51), 32.7\u00b0(0.17), 34.0\u00b0(0.25), 34.5\u00b0(0.38), 34.8\u00b0(0.43), 35.4\u00b0(0.36), 43.8\u00b0(0.1), 45.4\u00b0(0.16), 52.4\u00b0(0.16), 55.0\u00b0(0.12), 62.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133156", "output": "6.04 6.04 11.23\n71 71 84\nK 0.350 0.766 -0.007\nK 0.234 0.650 0.507\nK 0.650 0.234 0.007\nK 0.766 0.350 0.493\nHg 0.056 0.944 0.750\nHg 0.944 0.056 0.250\nS 0.180 0.329 0.925\nS 0.671 0.820 0.575\nS 0.820 0.671 0.075\nS 0.329 0.180 0.425\nS 0.787 0.674 0.741\nS 0.326 0.213 0.759\nS 0.213 0.326 0.259\nS 0.674 0.787 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCr2S4.\nThe XRD pattern shows main peaks at: 13.1\u00b0(1.0), 30.0\u00b0(0.07), 32.8\u00b0(0.39), 33.3\u00b0(0.2), 40.4\u00b0(0.5), 40.9\u00b0(0.21), 51.0\u00b0(0.21), 53.0\u00b0(0.11), 53.7\u00b0(0.19), 55.5\u00b0(0.06), 63.5\u00b0(0.11), 69.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104774", "output": "3.45 5.88 6.73\n90 90 90\nNa 0.000 0.000 0.500\nCr 0.500 0.500 -0.000\nCr 0.000 0.000 0.000\nS 0.000 0.338 0.198\nS 0.500 0.836 0.198\nS 0.500 0.164 0.802\nS 0.000 0.662 0.802"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg6Bi.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.17), 14.7\u00b0(1.0), 21.8\u00b0(0.44), 23.1\u00b0(0.34), 25.4\u00b0(0.1), 26.8\u00b0(0.16), 29.4\u00b0(0.81), 31.1\u00b0(0.25), 34.8\u00b0(0.76), 35.9\u00b0(0.23), 39.0\u00b0(0.19), 41.1\u00b0(0.1), 41.5\u00b0(0.12), 47.3\u00b0(0.09), 48.9\u00b0(0.17), 50.8\u00b0(0.17), 55.7\u00b0(0.08), 60.6\u00b0(0.11), 63.8\u00b0(0.1), 65.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92848", "output": "7.77 7.77 5.00\n90 90 129\nBa 0.205 0.295 0.250\nMg 0.159 0.782 0.250\nMg 0.718 0.341 0.250\nMg 0.627 0.873 0.250\nMg 0.307 0.674 0.750\nMg 0.826 0.193 0.750\nMg 0.779 0.721 0.750\nBi 0.381 0.119 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnWO3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.29), 34.6\u00b0(1.0), 42.8\u00b0(0.22), 49.8\u00b0(0.3), 56.1\u00b0(0.13), 62.1\u00b0(0.37), 73.1\u00b0(0.17), 78.3\u00b0(0.08), 83.4\u00b0(0.16), 88.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183284", "output": "3.66 3.66 3.66\n90 90 90\nMn 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCo2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.19), 36.2\u00b0(0.64), 42.7\u00b0(1.0), 44.7\u00b0(0.13), 65.0\u00b0(0.26), 69.5\u00b0(0.32), 76.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14638", "output": "4.97 4.97 4.97\n60 60 60\nYb 0.875 0.875 0.875\nYb 0.125 0.125 0.125\nCo 0.500 0.500 0.500\nCo 0.500 0.500 -0.000\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLi2Pt2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.17), 22.0\u00b0(0.34), 29.1\u00b0(1.0), 31.7\u00b0(0.87), 33.4\u00b0(0.14), 41.7\u00b0(0.37), 43.9\u00b0(0.17), 45.8\u00b0(0.45), 47.6\u00b0(0.09), 53.3\u00b0(0.43), 60.4\u00b0(0.14), 63.6\u00b0(0.34), 68.4\u00b0(0.18), 69.8\u00b0(0.1), 74.9\u00b0(0.13), 77.6\u00b0(0.07), 79.0\u00b0(0.08), 82.3\u00b0(0.11), 84.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155719", "output": "6.36 6.36 6.36\n140 140 57\nBa 0.000 0.000 0.000\nLi 0.750 0.250 0.500\nLi 0.250 0.750 0.500\nPt 0.380 0.380 0.000\nPt 0.620 0.620 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Co3Si5.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.16), 24.1\u00b0(0.31), 24.5\u00b0(0.32), 25.2\u00b0(0.1), 31.3\u00b0(0.25), 32.4\u00b0(0.25), 35.9\u00b0(0.5), 36.8\u00b0(1.0), 37.1\u00b0(0.33), 38.2\u00b0(0.21), 45.7\u00b0(0.55), 53.1\u00b0(0.12), 54.1\u00b0(0.08), 58.8\u00b0(0.11), 59.4\u00b0(0.16), 61.3\u00b0(0.11), 65.3\u00b0(0.06), 67.8\u00b0(0.16), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22221", "output": "5.53 7.87 7.87\n93 109 109\nDy 0.735 0.598 0.870\nDy 0.265 0.402 0.130\nDy 0.235 0.870 0.598\nDy 0.765 0.130 0.402\nCo 0.250 0.004 0.996\nCo 0.625 0.739 0.463\nCo 0.125 0.463 0.739\nCo 0.375 0.261 0.537\nCo 0.750 0.996 0.004\nCo 0.875 0.537 0.261\nSi 0.250 0.769 0.231\nSi 0.665 0.261 0.063\nSi 0.165 0.063 0.261\nSi 0.750 0.784 0.216\nSi 0.250 0.216 0.784\nSi 0.750 0.490 0.510\nSi 0.250 0.510 0.490\nSi 0.750 0.231 0.769\nSi 0.835 0.937 0.739\nSi 0.335 0.739 0.937"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSc2CdN.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.14), 28.1\u00b0(0.18), 33.9\u00b0(1.0), 37.7\u00b0(0.24), 40.2\u00b0(0.39), 44.6\u00b0(0.06), 47.7\u00b0(0.09), 56.3\u00b0(0.27), 58.2\u00b0(0.12), 65.7\u00b0(0.15), 69.1\u00b0(0.24), 71.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187481", "output": "4.49 4.49 4.77\n90 90 90\nY 0.000 -0.000 0.500\nSc 0.000 0.500 0.000\nSc 0.500 -0.000 -0.000\nN 0.000 -0.000 -0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBeNb2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.27), 28.4\u00b0(0.26), 35.5\u00b0(1.0), 38.6\u00b0(0.18), 42.5\u00b0(0.3), 44.3\u00b0(0.08), 47.8\u00b0(0.06), 51.9\u00b0(0.1), 58.8\u00b0(0.21), 61.6\u00b0(0.09), 63.1\u00b0(0.05), 67.9\u00b0(0.15), 73.2\u00b0(0.24), 75.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69018", "output": "4.26 4.26 4.66\n90 90 90\nBa 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nNb 0.000 0.500 0.000\nNb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlO2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.19), 29.3\u00b0(0.07), 33.5\u00b0(0.63), 33.9\u00b0(0.74), 41.9\u00b0(1.0), 45.1\u00b0(0.22), 54.7\u00b0(0.54), 60.2\u00b0(0.28), 60.8\u00b0(0.29), 71.3\u00b0(0.27), 85.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118366", "output": "3.05 3.05 5.35\n90 90 90\nCa 0.500 0.500 0.539\nAl 0.000 0.000 0.052\nO 0.000 0.000 0.387\nO 0.500 0.500 0.032"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2GeRh3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.15), 34.0\u00b0(0.28), 36.5\u00b0(0.39), 40.2\u00b0(0.92), 41.4\u00b0(1.0), 42.5\u00b0(0.96), 43.5\u00b0(0.59), 46.7\u00b0(0.17), 50.8\u00b0(0.13), 62.5\u00b0(0.17), 65.9\u00b0(0.25), 67.5\u00b0(0.32), 69.8\u00b0(0.13), 71.6\u00b0(0.36), 72.9\u00b0(0.06), 77.7\u00b0(0.27), 85.4\u00b0(0.07), 86.9\u00b0(0.12), 87.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183099", "output": "4.94 4.94 4.94\n64 64 64\nNb 0.618 0.618 0.618\nNb 0.382 0.382 0.382\nGe -0.000 -0.000 -0.000\nRh 0.000 0.000 0.500\nRh 1.000 0.500 1.000\nRh 0.500 1.000 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ScRe.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.18), 18.6\u00b0(0.08), 26.5\u00b0(0.2), 31.1\u00b0(1.0), 32.6\u00b0(0.43), 37.8\u00b0(0.07), 46.7\u00b0(0.09), 49.7\u00b0(0.36), 54.5\u00b0(0.31), 64.1\u00b0(0.13), 64.9\u00b0(0.19), 76.8\u00b0(0.21), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66490", "output": "6.74 6.74 6.74\n60 60 60\nBa 0.128 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.128 0.624\nBa 0.624 0.624 0.128\nSc 0.000 0.000 0.000\nRe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMnGa.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.07), 25.1\u00b0(0.14), 29.1\u00b0(0.15), 34.0\u00b0(1.0), 37.1\u00b0(0.75), 38.8\u00b0(0.38), 44.3\u00b0(0.19), 45.9\u00b0(0.2), 53.9\u00b0(0.17), 59.1\u00b0(0.27), 61.7\u00b0(0.21), 65.7\u00b0(0.1), 71.1\u00b0(0.19), 77.3\u00b0(0.09), 79.2\u00b0(0.07), 82.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101660", "output": "7.08 7.08 3.95\n90 90 120\nTb 0.589 0.000 0.000\nTb 0.000 0.589 0.000\nTb 0.411 0.411 0.000\nMn 0.333 0.667 0.500\nMn 0.667 0.333 0.500\nMn 0.000 0.000 0.000\nGa 0.251 -0.000 0.500\nGa -0.000 0.251 0.500\nGa 0.749 0.749 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4NCl.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.27), 33.2\u00b0(0.39), 34.8\u00b0(0.18), 36.1\u00b0(1.0), 41.1\u00b0(0.59), 44.6\u00b0(0.12), 52.9\u00b0(0.08), 57.6\u00b0(0.15), 61.4\u00b0(0.17), 64.1\u00b0(0.05), 68.2\u00b0(0.1), 71.7\u00b0(0.17), 73.4\u00b0(0.08), 76.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118031", "output": "5.66 5.66 5.66\n30 30 30\nH 0.935 0.935 0.935\nH 0.065 0.065 0.065\nH 0.665 0.665 0.665\nH 0.335 0.335 0.335\nN 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MoSO3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.48), 16.2\u00b0(0.24), 19.0\u00b0(0.52), 21.9\u00b0(0.26), 24.5\u00b0(0.18), 24.9\u00b0(0.48), 26.3\u00b0(0.88), 29.2\u00b0(0.83), 31.1\u00b0(1.0), 32.1\u00b0(0.37), 38.8\u00b0(0.48), 41.3\u00b0(0.28), 43.5\u00b0(0.17), 44.5\u00b0(0.2), 51.0\u00b0(0.12), 53.0\u00b0(0.21), 54.2\u00b0(0.16), 60.6\u00b0(0.13), 64.9\u00b0(0.13), 67.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152943", "output": "7.14 7.14 7.55\n73 73 50\nK 0.492 0.492 0.793\nK 0.508 0.508 0.207\nK 0.174 0.174 0.263\nK 0.826 0.826 0.737\nMo 0.150 0.150 0.790\nMo 0.850 0.850 0.210\nS 0.319 0.319 0.579\nS 0.681 0.681 0.421\nO 0.049 0.049 0.678\nO 0.951 0.951 0.322\nO 0.372 0.899 0.932\nO 0.101 0.628 0.068\nO 0.628 0.101 0.068\nO 0.899 0.372 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2MoSe.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.87), 33.3\u00b0(1.0), 40.0\u00b0(0.65), 44.0\u00b0(0.32), 45.9\u00b0(0.9), 54.6\u00b0(0.08), 57.9\u00b0(0.23), 61.0\u00b0(0.12), 62.5\u00b0(0.07), 68.4\u00b0(0.23), 69.8\u00b0(0.15), 76.9\u00b0(0.36), 83.6\u00b0(0.09), 86.4\u00b0(0.08), 89.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70469", "output": "3.19 3.19 5.04\n90 90 90\nBe 0.000 0.000 0.027\nBe 0.500 0.500 0.223\nMo 0.000 0.000 0.489\nSe 0.500 0.500 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Tl3In3.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 37.6\u00b0(0.25), 54.1\u00b0(0.22), 64.3\u00b0(0.14), 67.8\u00b0(0.12), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102188", "output": "4.79 4.81 9.54\n90 90 90\nPr 0.000 0.000 0.252\nPr 0.000 0.000 0.748\nTl 0.000 0.500 0.000\nTl 0.500 0.000 0.500\nTl 0.500 0.000 0.000\nIn 0.500 0.500 0.254\nIn 0.500 0.500 0.746\nIn 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3Sn4Au3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.17), 25.4\u00b0(0.17), 28.5\u00b0(0.08), 33.8\u00b0(1.0), 40.7\u00b0(0.57), 42.8\u00b0(0.08), 44.8\u00b0(0.14), 50.4\u00b0(0.23), 57.3\u00b0(0.09), 58.9\u00b0(0.09), 63.7\u00b0(0.13), 68.2\u00b0(0.13), 69.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155031", "output": "8.58 8.58 8.58\n109 109 109\nU 0.375 0.250 0.125\nU 0.875 0.625 0.750\nU 0.625 0.875 0.250\nU 0.750 0.125 0.875\nU 0.250 0.375 0.625\nU 0.125 0.750 0.375\nSn 0.310 0.810 0.810\nSn 0.500 0.690 0.500\nSn 0.190 0.500 -0.000\nSn -0.000 -0.000 0.690\nSn 0.500 0.190 0.500\nSn 0.690 0.500 -0.000\nSn 0.000 0.000 0.190\nSn 0.810 0.310 0.310\nAu 0.875 0.250 0.625\nAu 0.625 0.750 0.875\nAu 0.375 0.125 0.750\nAu 0.125 0.375 0.250\nAu 0.750 0.625 0.375\nAu 0.250 0.875 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGa2Se.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.15), 25.8\u00b0(0.28), 32.1\u00b0(0.44), 34.5\u00b0(0.15), 38.5\u00b0(1.0), 47.8\u00b0(0.05), 50.1\u00b0(0.23), 57.2\u00b0(0.07), 60.8\u00b0(0.27), 61.6\u00b0(0.24), 62.3\u00b0(0.05), 73.6\u00b0(0.07), 82.6\u00b0(0.11), 86.3\u00b0(0.19), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71649", "output": "6.14 6.14 6.14\n145 145 49\nBe 0.750 0.250 0.500\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.000\nSe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2Zn17.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.06), 28.5\u00b0(0.38), 29.5\u00b0(0.05), 33.4\u00b0(0.14), 34.6\u00b0(0.43), 35.8\u00b0(0.24), 40.4\u00b0(1.0), 41.2\u00b0(0.43), 45.4\u00b0(0.11), 54.8\u00b0(0.07), 58.9\u00b0(0.17), 66.0\u00b0(0.17), 73.0\u00b0(0.16), 74.5\u00b0(0.17), 86.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154877", "output": "6.79 6.79 6.79\n82 82 82\nU 0.337 0.337 0.337\nU 0.663 0.663 0.663\nZn 0.355 0.355 0.839\nZn 0.839 0.355 0.355\nZn 0.355 0.839 0.355\nZn 0.645 0.645 0.161\nZn 0.645 0.161 0.645\nZn 0.161 0.645 0.645\nZn 0.703 0.297 0.000\nZn 0.297 0.000 0.703\nZn 0.000 0.703 0.297\nZn 0.297 0.703 -0.000\nZn 0.703 -0.000 0.297\nZn 0.000 0.297 0.703\nZn 0.000 -0.000 0.500\nZn 0.000 0.500 -0.000\nZn 0.500 -0.000 0.000\nZn 0.102 0.102 0.102\nZn 0.898 0.898 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErB2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.43), 31.6\u00b0(0.73), 39.7\u00b0(1.0), 47.8\u00b0(0.1), 56.3\u00b0(0.19), 58.4\u00b0(0.27), 61.8\u00b0(0.21), 66.1\u00b0(0.09), 71.1\u00b0(0.18), 76.9\u00b0(0.16), 83.4\u00b0(0.11), 85.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19970", "output": "3.27 3.27 3.81\n90 90 120\nEr 0.000 0.000 0.000\nB 0.333 0.667 0.500\nB 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2VMo.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.2), 39.9\u00b0(1.0), 49.4\u00b0(0.07), 57.7\u00b0(0.12), 65.3\u00b0(0.07), 72.4\u00b0(0.28), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187099", "output": "3.20 3.20 6.38\n90 90 90\nMo 0.500 0.500 0.000\nV 0.500 0.500 0.500\nTa 0.000 -0.000 0.747\nTa -0.000 0.000 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlWF5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 22.8\u00b0(0.82), 26.8\u00b0(0.73), 27.6\u00b0(0.97), 35.5\u00b0(0.23), 36.1\u00b0(0.4), 37.2\u00b0(0.2), 38.2\u00b0(0.67), 42.5\u00b0(0.13), 46.6\u00b0(0.2), 47.8\u00b0(0.27), 49.3\u00b0(0.17), 51.0\u00b0(0.34), 53.6\u00b0(0.19), 54.6\u00b0(0.15), 55.0\u00b0(0.41), 57.0\u00b0(0.13), 60.5\u00b0(0.11), 70.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8357", "output": "3.70 5.45 5.45\n75 70 70\nAl 0.500 0.500 0.500\nW 0.000 0.000 0.000\nF 0.500 0.777 0.223\nF 0.500 0.223 0.777\nF 0.732 0.268 0.268\nF 0.268 0.732 0.732\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br2Cl.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.08), 20.7\u00b0(0.16), 23.7\u00b0(0.3), 26.4\u00b0(1.0), 28.3\u00b0(0.97), 29.1\u00b0(0.83), 37.3\u00b0(0.16), 37.9\u00b0(0.43), 39.2\u00b0(0.39), 43.7\u00b0(0.28), 45.6\u00b0(0.25), 47.3\u00b0(0.17), 48.4\u00b0(0.08), 48.8\u00b0(0.13), 51.2\u00b0(0.16), 52.1\u00b0(0.2), 53.5\u00b0(0.12), 55.0\u00b0(0.1), 58.5\u00b0(0.11), 65.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138291", "output": "4.39 6.37 5.44\n76 81 36\nBr 0.273 0.319 0.725\nBr 0.743 0.539 0.363\nCl 0.008 0.929 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlRh.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.36), 19.3\u00b0(0.09), 21.6\u00b0(0.05), 29.0\u00b0(0.16), 33.4\u00b0(0.1), 38.1\u00b0(0.48), 38.9\u00b0(0.14), 39.3\u00b0(0.08), 40.4\u00b0(1.0), 40.8\u00b0(0.23), 44.0\u00b0(0.11), 44.9\u00b0(0.07), 62.8\u00b0(0.09), 63.4\u00b0(0.09), 64.4\u00b0(0.13), 70.1\u00b0(0.22), 70.9\u00b0(0.13), 84.4\u00b0(0.06), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113045", "output": "5.32 5.32 8.23\n90 90 119\nZr 0.666 0.334 0.291\nZr 0.332 0.668 0.177\nZr 0.332 0.668 0.823\nZr 0.666 0.334 0.709\nAl 0.005 0.995 0.244\nAl 0.005 0.995 0.756\nAl 0.653 0.831 0.500\nAl 0.169 0.347 0.500\nRh 0.168 0.832 0.500\nRh 0.339 0.168 0.000\nRh 0.832 0.661 0.000\nRh 0.834 0.166 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5BiPt2.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.11), 31.1\u00b0(0.17), 32.5\u00b0(1.0), 35.2\u00b0(0.19), 36.5\u00b0(0.52), 42.4\u00b0(0.2), 52.5\u00b0(0.09), 54.4\u00b0(0.08), 57.1\u00b0(0.08), 68.1\u00b0(0.2), 72.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144620", "output": "8.71 8.71 8.71\n126 126 78\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nHo 0.791 0.291 0.809\nHo 0.209 0.709 0.191\nHo 0.483 0.983 0.191\nHo 0.291 0.483 0.500\nHo 0.017 0.209 0.500\nHo 0.517 0.017 0.809\nHo 0.709 0.517 0.500\nHo 0.983 0.791 0.500\nBi 0.250 0.250 0.000\nBi 0.750 0.750 0.000\nPt 0.141 0.641 0.782\nPt 0.859 0.359 0.218\nPt 0.641 0.859 0.500\nPt 0.359 0.141 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgInSe.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.52), 29.4\u00b0(0.47), 33.4\u00b0(1.0), 35.3\u00b0(0.22), 38.8\u00b0(0.09), 45.1\u00b0(0.85), 49.4\u00b0(0.08), 59.8\u00b0(0.18), 61.1\u00b0(0.06), 68.0\u00b0(0.25), 70.2\u00b0(0.11), 71.4\u00b0(0.2), 77.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139229", "output": "5.36 5.36 3.03\n90 90 120\nMg 0.333 0.667 0.000\nIn 0.000 0.000 0.000\nSe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZnRh2.\nThe XRD pattern shows main peaks at: 38.8\u00b0(1.0), 42.1\u00b0(0.37), 50.7\u00b0(0.11), 61.0\u00b0(0.13), 67.9\u00b0(0.17), 74.7\u00b0(0.27), 83.2\u00b0(0.1), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188006", "output": "3.60 4.30 4.30\n90 90 90\nY -0.000 0.000 0.000\nZn -0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaErO2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(1.0), 26.2\u00b0(0.47), 31.5\u00b0(0.17), 32.3\u00b0(0.29), 32.9\u00b0(0.7), 36.6\u00b0(0.52), 38.7\u00b0(0.76), 42.8\u00b0(0.08), 47.0\u00b0(0.11), 48.5\u00b0(0.08), 51.5\u00b0(0.11), 53.2\u00b0(0.08), 53.9\u00b0(0.25), 54.7\u00b0(0.26), 55.7\u00b0(0.12), 56.1\u00b0(0.12), 63.4\u00b0(0.09), 65.8\u00b0(0.09), 66.5\u00b0(0.09), 68.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9724", "output": "5.87 5.98 7.34\n104 104 112\nNa 0.430 0.180 0.860\nNa 0.194 0.944 0.389\nNa 0.570 0.820 0.140\nNa 0.806 0.056 0.611\nEr 0.317 0.567 0.635\nEr 0.683 0.433 0.365\nEr 0.057 0.307 0.113\nEr 0.943 0.693 0.887\nO 0.060 0.770 0.627\nO 0.567 0.357 0.627\nO 0.940 0.230 0.373\nO 0.433 0.643 0.373\nO 0.831 0.542 0.124\nO 0.707 0.918 0.876\nO 0.169 0.458 0.876\nO 0.293 0.082 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPb.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.33), 24.9\u00b0(0.38), 31.8\u00b0(1.0), 35.4\u00b0(0.37), 39.5\u00b0(0.15), 40.7\u00b0(0.22), 47.2\u00b0(0.16), 51.0\u00b0(0.14), 54.1\u00b0(0.24), 55.1\u00b0(0.11), 57.5\u00b0(0.09), 61.3\u00b0(0.31), 66.4\u00b0(0.12), 66.8\u00b0(0.13), 72.0\u00b0(0.09), 83.7\u00b0(0.07), 85.8\u00b0(0.07), 88.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17586", "output": "4.56 5.07 5.07\n90 90 90\nCa 0.000 0.000 0.000\nCa 0.000 0.500 0.500\nPb 0.500 0.000 0.500\nPb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn4Pd.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.15), 27.3\u00b0(0.11), 30.0\u00b0(0.38), 30.5\u00b0(0.38), 31.6\u00b0(0.59), 34.3\u00b0(1.0), 38.5\u00b0(0.32), 39.0\u00b0(0.16), 41.4\u00b0(0.54), 43.3\u00b0(0.14), 44.5\u00b0(0.32), 49.9\u00b0(0.18), 56.7\u00b0(0.24), 59.0\u00b0(0.12), 60.4\u00b0(0.22), 63.5\u00b0(0.2), 65.2\u00b0(0.29), 72.7\u00b0(0.1), 73.7\u00b0(0.16), 77.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151392", "output": "6.71 6.71 6.51\n90 90 121\nSn 0.454 0.206 0.920\nSn 0.046 0.294 0.920\nSn 0.794 0.546 0.580\nSn 0.706 0.954 0.580\nSn 0.546 0.794 0.080\nSn 0.954 0.706 0.080\nSn 0.206 0.454 0.420\nSn 0.294 0.046 0.420\nPd 0.250 0.750 0.750\nPd 0.750 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnCl.\nThe XRD pattern shows main peaks at: 11.6\u00b0(1.0), 23.3\u00b0(0.26), 27.1\u00b0(0.72), 29.5\u00b0(0.48), 35.3\u00b0(0.17), 36.0\u00b0(0.35), 38.6\u00b0(0.29), 40.5\u00b0(0.2), 45.0\u00b0(0.38), 45.6\u00b0(0.18), 53.3\u00b0(0.23), 55.7\u00b0(0.13), 57.2\u00b0(0.08), 61.3\u00b0(0.07), 63.0\u00b0(0.16), 64.4\u00b0(0.11), 67.7\u00b0(0.15), 68.2\u00b0(0.12), 74.3\u00b0(0.19), 82.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136366", "output": "3.30 3.30 7.64\n90 90 90\nLi 0.000 0.000 0.627\nSn 0.000 0.000 0.006\nCl 0.000 0.000 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Sc.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.07), 34.5\u00b0(1.0), 40.0\u00b0(0.51), 57.8\u00b0(0.32), 69.1\u00b0(0.36), 72.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188492", "output": "4.51 5.53 4.51\n65 90 114\nSc 0.000 -0.000 0.000\nZr 0.250 0.500 0.250\nZr 0.500 -0.000 0.500\nZr 0.750 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaFe2Si2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.1), 24.2\u00b0(0.84), 31.7\u00b0(0.18), 36.6\u00b0(0.67), 37.2\u00b0(1.0), 38.6\u00b0(0.15), 45.4\u00b0(0.39), 52.1\u00b0(0.24), 54.2\u00b0(0.2), 59.7\u00b0(0.32), 61.0\u00b0(0.15), 66.2\u00b0(0.12), 68.9\u00b0(0.17), 73.3\u00b0(0.16), 75.1\u00b0(0.05), 78.4\u00b0(0.21), 79.3\u00b0(0.08), 89.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156026", "output": "5.46 5.46 5.46\n137 137 62\nPa 0.000 0.000 0.000\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nSi 0.367 0.367 -0.000\nSi 0.633 0.633 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2Si2O7.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.38), 19.1\u00b0(0.85), 20.1\u00b0(0.25), 27.0\u00b0(0.27), 27.9\u00b0(1.0), 29.7\u00b0(0.64), 33.4\u00b0(0.45), 33.9\u00b0(0.38), 36.5\u00b0(0.19), 37.2\u00b0(0.22), 38.8\u00b0(0.16), 40.2\u00b0(0.37), 42.1\u00b0(0.19), 42.6\u00b0(0.2), 47.6\u00b0(0.19), 51.9\u00b0(0.15), 52.3\u00b0(0.16), 53.8\u00b0(0.16), 54.4\u00b0(0.23), 60.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10095", "output": "4.75 5.56 5.56\n105 97 97\nLu 0.000 0.308 0.692\nLu 1.000 0.692 0.308\nSi 0.411 0.222 0.222\nSi 0.589 0.778 0.778\nO 0.781 0.916 0.609\nO 0.219 0.391 0.084\nO 0.219 0.084 0.391\nO 0.781 0.609 0.916\nO 0.500 -0.000 -0.000\nO 0.282 0.613 0.613\nO 0.718 0.387 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PmTl.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 36.8\u00b0(0.9), 45.5\u00b0(0.29), 53.0\u00b0(0.15), 59.9\u00b0(0.39), 66.3\u00b0(0.33), 78.3\u00b0(0.1), 84.1\u00b0(0.19), 89.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40846", "output": "4.88 4.88 4.88\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nPm 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoN2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.05), 35.3\u00b0(0.07), 36.6\u00b0(0.12), 38.1\u00b0(0.2), 40.3\u00b0(1.0), 45.9\u00b0(0.32), 52.9\u00b0(0.17), 61.1\u00b0(0.1), 63.3\u00b0(0.3), 76.3\u00b0(0.14), 77.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103530", "output": "2.94 2.94 9.44\n90 90 120\nTi 0.667 0.334 0.250\nTi 0.333 0.666 0.750\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nN 0.667 0.333 0.884\nN 0.333 0.667 0.116\nN 0.333 0.667 0.384\nN 0.667 0.333 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnC2N2.\nThe XRD pattern shows main peaks at: 21.2\u00b0(1.0), 26.1\u00b0(0.12), 37.2\u00b0(0.36), 43.2\u00b0(0.23), 48.6\u00b0(0.12), 58.3\u00b0(0.26), 67.1\u00b0(0.13), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29317", "output": "5.92 5.92 5.92\n90 90 90\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nC 0.196 0.804 0.804\nC 0.804 0.804 0.196\nC 0.196 0.196 0.196\nC 0.804 0.196 0.804\nN 0.691 0.691 0.309\nN 0.309 0.691 0.691\nN 0.309 0.309 0.309\nN 0.691 0.309 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3Fe.\nThe XRD pattern shows main peaks at: 44.0\u00b0(1.0), 48.7\u00b0(0.2), 52.6\u00b0(0.3), 74.5\u00b0(0.19), 77.6\u00b0(0.08), 87.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79539", "output": "3.48 3.48 4.48\n112 112 90\nCr 0.500 0.500 0.000\nCr 0.250 0.750 0.500\nCr 0.750 0.250 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPt2.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 35.7\u00b0(1.0), 36.2\u00b0(0.22), 37.2\u00b0(0.41), 43.6\u00b0(0.97), 44.9\u00b0(0.41), 49.7\u00b0(0.25), 50.8\u00b0(0.14), 56.7\u00b0(0.14), 57.8\u00b0(0.07), 61.0\u00b0(0.18), 64.1\u00b0(0.27), 72.0\u00b0(0.19), 73.0\u00b0(0.06), 73.7\u00b0(0.11), 74.8\u00b0(0.33), 77.4\u00b0(0.06), 78.9\u00b0(0.15), 82.5\u00b0(0.08), 83.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93379", "output": "2.91 2.91 10.40\n90 90 117\nB 0.673 0.327 0.750\nB 0.327 0.673 0.250\nPt 0.670 0.330 0.116\nPt 0.330 0.670 0.884\nPt 0.330 0.670 0.616\nPt 0.670 0.330 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAsH2O5.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.41), 19.2\u00b0(0.19), 19.6\u00b0(1.0), 27.0\u00b0(0.98), 27.9\u00b0(0.39), 28.9\u00b0(0.15), 32.2\u00b0(0.25), 33.1\u00b0(0.61), 34.2\u00b0(0.26), 38.3\u00b0(0.13), 39.8\u00b0(0.14), 42.2\u00b0(0.22), 44.2\u00b0(0.17), 49.9\u00b0(0.12), 52.9\u00b0(0.11), 56.4\u00b0(0.11), 58.8\u00b0(0.11), 60.0\u00b0(0.2), 61.7\u00b0(0.1), 63.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111675", "output": "5.52 5.76 6.75\n98 94 107\nIn 0.631 0.726 0.221\nIn 0.369 0.274 0.779\nAs 0.738 0.880 0.743\nAs 0.262 0.120 0.257\nH 0.892 0.362 0.272\nH 0.108 0.638 0.728\nH 0.071 0.616 0.211\nH 0.929 0.384 0.789\nO 0.941 0.071 0.270\nO 0.059 0.929 0.730\nO 0.458 0.240 0.479\nO 0.542 0.760 0.521\nO 0.652 0.652 0.892\nO 0.691 0.148 0.860\nO 0.348 0.348 0.108\nO 0.918 0.543 0.276\nO 0.309 0.852 0.140\nO 0.082 0.457 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNO2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 28.4\u00b0(0.19), 34.0\u00b0(0.35), 34.3\u00b0(0.93), 35.4\u00b0(0.6), 38.8\u00b0(0.43), 40.9\u00b0(0.98), 46.0\u00b0(0.24), 49.9\u00b0(0.27), 53.6\u00b0(0.29), 55.3\u00b0(0.28), 56.3\u00b0(0.18), 57.3\u00b0(0.18), 58.7\u00b0(0.12), 60.0\u00b0(0.18), 62.9\u00b0(0.23), 67.3\u00b0(0.11), 70.4\u00b0(0.1), 78.5\u00b0(0.09), 82.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139514", "output": "3.72 3.72 3.24\n100 100 85\nY 0.015 -0.015 0.500\nN 0.615 0.385 0.000\nO 0.252 0.381 0.107\nO 0.619 0.748 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4FeGe3.\nThe XRD pattern shows main peaks at: 32.1\u00b0(0.16), 37.6\u00b0(0.24), 40.1\u00b0(0.3), 40.7\u00b0(0.11), 44.5\u00b0(1.0), 45.8\u00b0(0.28), 46.3\u00b0(0.55), 48.9\u00b0(0.13), 57.0\u00b0(0.19), 67.1\u00b0(0.12), 72.7\u00b0(0.22), 80.3\u00b0(0.08), 80.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140851", "output": "6.87 6.87 4.78\n90 90 120\nMn 0.333 0.667 0.000\nMn 0.667 0.333 0.000\nMn 0.782 0.782 0.255\nMn 0.218 -0.000 0.255\nMn -0.000 0.218 0.255\nMn 0.218 0.218 0.745\nMn 0.782 0.000 0.745\nMn 0.000 0.782 0.745\nFe 0.667 0.333 0.500\nFe 0.333 0.667 0.500\nGe 0.396 0.396 0.251\nGe 0.604 0.000 0.251\nGe 0.000 0.604 0.251\nGe 0.604 0.604 0.749\nGe 0.396 -0.000 0.749\nGe -0.000 0.396 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrScBe.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.18), 25.0\u00b0(0.35), 28.3\u00b0(0.24), 31.0\u00b0(1.0), 38.1\u00b0(0.31), 48.0\u00b0(0.26), 50.2\u00b0(0.18), 56.8\u00b0(0.19), 59.6\u00b0(0.09), 60.2\u00b0(0.15), 64.7\u00b0(0.07), 71.9\u00b0(0.07), 72.8\u00b0(0.07), 74.6\u00b0(0.08), 82.1\u00b0(0.13), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66730", "output": "3.64 3.64 7.13\n90 90 120\nSr 0.667 0.333 0.287\nSc 0.333 0.667 0.743\nBe 0.000 0.000 0.970"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi4Te3Se3.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.09), 17.6\u00b0(0.14), 24.0\u00b0(0.13), 26.6\u00b0(0.05), 28.1\u00b0(1.0), 33.7\u00b0(0.05), 41.9\u00b0(0.4), 51.2\u00b0(0.2), 68.2\u00b0(0.18), 76.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173959", "output": "4.31 4.31 20.35\n96 96 60\nBi 0.800 0.800 0.399\nBi 0.304 0.304 0.912\nBi 0.699 0.699 0.098\nBi 0.195 0.195 0.586\nTe 0.608 0.608 0.823\nTe 0.396 0.396 0.187\nTe 0.892 0.892 0.675\nSe 0.001 0.001 0.004\nSe 0.497 0.497 0.492\nSe 0.108 0.108 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2As.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.86), 27.1\u00b0(1.0), 34.7\u00b0(0.49), 38.3\u00b0(0.77), 44.6\u00b0(0.5), 45.5\u00b0(0.23), 46.8\u00b0(0.18), 48.3\u00b0(0.09), 52.7\u00b0(0.52), 58.5\u00b0(0.23), 59.6\u00b0(0.17), 60.9\u00b0(0.08), 67.4\u00b0(0.11), 78.1\u00b0(0.15), 79.3\u00b0(0.09), 79.8\u00b0(0.09), 83.5\u00b0(0.08), 85.9\u00b0(0.14), 87.2\u00b0(0.08), 89.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135683", "output": "3.98 2.58 5.82\n90 90 90\nSi -0.033 0.000 0.707\nSi -0.033 0.000 0.293\nAs 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Fe2Si7.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.28), 22.9\u00b0(0.46), 24.6\u00b0(0.43), 28.7\u00b0(0.1), 31.4\u00b0(0.43), 33.0\u00b0(0.18), 33.9\u00b0(0.14), 36.2\u00b0(1.0), 36.6\u00b0(0.73), 39.9\u00b0(0.23), 40.6\u00b0(0.11), 44.2\u00b0(0.3), 45.0\u00b0(0.29), 51.2\u00b0(0.15), 58.7\u00b0(0.09), 59.3\u00b0(0.29), 61.1\u00b0(0.12), 64.9\u00b0(0.19), 76.1\u00b0(0.12), 77.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168689", "output": "4.10 4.03 12.44\n99 90 90\nDy 0.500 0.902 0.805\nDy 0.500 0.532 0.063\nDy -0.000 0.217 0.434\nFe -0.000 0.344 0.689\nFe 0.000 0.089 0.179\nSi 0.000 0.627 0.254\nSi 0.000 0.437 0.874\nSi 0.500 0.127 0.253\nSi -0.000 0.997 0.994\nSi -0.000 0.807 0.614\nSi 0.500 0.717 0.434\nSi 0.500 0.307 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiS2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.1), 22.4\u00b0(1.0), 27.9\u00b0(0.73), 28.9\u00b0(0.15), 36.1\u00b0(0.47), 36.6\u00b0(0.14), 40.6\u00b0(0.11), 43.4\u00b0(0.26), 45.7\u00b0(0.16), 46.7\u00b0(0.14), 52.4\u00b0(0.27), 54.4\u00b0(0.18), 57.6\u00b0(0.07), 62.6\u00b0(0.08), 67.4\u00b0(0.09), 68.7\u00b0(0.07), 74.8\u00b0(0.1), 76.5\u00b0(0.07), 82.1\u00b0(0.07), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135392", "output": "3.97 3.20 4.90\n90 89 90\nLi 0.467 0.000 0.133\nS -0.033 0.000 -0.165\nS -0.033 0.000 0.431"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCuSn.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.14), 26.1\u00b0(0.14), 34.2\u00b0(1.0), 40.3\u00b0(0.68), 44.7\u00b0(0.15), 51.3\u00b0(0.05), 53.8\u00b0(0.31), 56.8\u00b0(0.07), 61.7\u00b0(0.06), 67.1\u00b0(0.16), 69.3\u00b0(0.28), 70.3\u00b0(0.05), 73.2\u00b0(0.12), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87851", "output": "4.48 4.48 7.13\n90 90 120\nLu 0.000 0.000 0.497\nLu 0.000 0.000 0.997\nCu 0.333 0.667 0.328\nCu 0.667 0.333 0.828\nSn 0.667 0.333 0.228\nSn 0.333 0.667 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be3Co.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.41), 33.5\u00b0(1.0), 39.4\u00b0(0.42), 45.8\u00b0(0.13), 50.3\u00b0(0.13), 52.7\u00b0(0.46), 55.7\u00b0(0.07), 65.7\u00b0(0.16), 67.7\u00b0(0.22), 70.4\u00b0(0.07), 71.4\u00b0(0.06), 83.6\u00b0(0.06), 84.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175965", "output": "4.57 4.57 3.63\n90 90 120\nBe 0.167 0.333 0.250\nBe 0.667 0.833 0.250\nBe 0.167 0.833 0.250\nBe 0.833 0.667 0.750\nBe 0.333 0.167 0.750\nBe 0.833 0.167 0.750\nCo 0.333 0.667 0.750\nCo 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGaO3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 25.4\u00b0(0.06), 32.4\u00b0(1.0), 40.1\u00b0(0.07), 46.4\u00b0(0.34), 47.9\u00b0(0.06), 53.4\u00b0(0.06), 57.9\u00b0(0.31), 67.7\u00b0(0.12), 77.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21229", "output": "5.51 5.57 7.82\n90 90 90\nPr 0.010 0.958 0.750\nPr 0.510 0.542 0.250\nPr 0.490 0.458 0.750\nPr 0.990 0.042 0.250\nGa 0.500 0.000 0.500\nGa 0.000 0.500 0.500\nGa 0.000 0.500 0.000\nGa 0.500 0.000 0.000\nO 0.580 0.017 0.750\nO 0.080 0.483 0.250\nO 0.713 0.287 0.043\nO 0.213 0.213 0.957\nO 0.787 0.787 0.457\nO 0.213 0.213 0.543\nO 0.287 0.713 0.957\nO 0.787 0.787 0.043\nO 0.420 0.983 0.250\nO 0.713 0.287 0.457\nO 0.287 0.713 0.543\nO 0.920 0.517 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPd2Pb.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.25), 32.8\u00b0(1.0), 33.4\u00b0(0.42), 34.9\u00b0(0.2), 35.2\u00b0(0.2), 39.3\u00b0(0.26), 40.6\u00b0(0.31), 40.9\u00b0(0.68), 49.8\u00b0(0.19), 53.8\u00b0(0.26), 55.0\u00b0(0.1), 61.0\u00b0(0.06), 61.6\u00b0(0.06), 65.7\u00b0(0.08), 66.3\u00b0(0.22), 69.4\u00b0(0.11), 73.8\u00b0(0.08), 76.0\u00b0(0.06), 80.4\u00b0(0.08), 80.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149901", "output": "5.74 5.74 5.66\n78 78 100\nBi 0.496 0.947 0.574\nBi 0.947 0.496 0.574\nPd 0.039 0.039 0.467\nPd 0.449 0.449 0.474\nPd 0.829 0.341 0.129\nPd 0.341 0.829 0.129\nPb 0.871 0.871 0.012\nPb 0.358 0.358 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSmFeCuO5.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.05), 22.7\u00b0(0.14), 32.3\u00b0(0.42), 32.6\u00b0(1.0), 40.1\u00b0(0.18), 46.3\u00b0(0.28), 47.3\u00b0(0.09), 57.8\u00b0(0.35), 58.4\u00b0(0.17), 67.5\u00b0(0.09), 68.3\u00b0(0.11), 76.9\u00b0(0.1), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110944", "output": "3.92 3.92 7.68\n90 90 90\nBa 0.500 0.500 0.727\nSm 0.500 0.500 0.203\nFe 0.000 0.000 0.449\nCu 0.000 0.000 0.994\nO 0.500 0.000 0.398\nO 0.000 0.500 0.398\nO 0.500 0.000 0.015\nO 0.000 0.500 0.015\nO 0.000 0.000 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiScF6.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.38), 31.1\u00b0(0.73), 38.3\u00b0(0.76), 44.5\u00b0(1.0), 55.2\u00b0(0.26), 64.7\u00b0(0.5), 81.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108974", "output": "5.76 5.76 5.76\n59 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nF 0.248 0.248 0.752\nF 0.248 0.752 0.752\nF 0.752 0.752 0.248\nF 0.248 0.752 0.248\nF 0.752 0.248 0.752\nF 0.752 0.248 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNi2Sn.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.11), 42.3\u00b0(1.0), 61.3\u00b0(0.16), 77.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17710", "output": "4.28 4.28 4.28\n60 60 60\nMn 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2ErTm.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 45.6\u00b0(0.18), 56.7\u00b0(0.4), 66.5\u00b0(0.12), 75.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157458", "output": "5.62 5.62 5.62\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nEr 0.250 0.250 0.250\nTm 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Co3NiO8.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 37.3\u00b0(0.27), 38.9\u00b0(0.08), 45.0\u00b0(0.51), 49.1\u00b0(0.07), 59.2\u00b0(0.16), 64.9\u00b0(0.09), 66.4\u00b0(0.09), 69.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44062", "output": "5.64 5.67 5.75\n60 90 120\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.500\nCo -0.000 0.500 0.000\nCo 0.500 0.000 0.000\nCo 0.500 0.500 0.000\nNi 0.000 0.000 0.000\nO 0.269 0.033 0.204\nO 0.268 0.533 0.203\nO 0.759 0.025 0.210\nO 0.759 0.525 0.210\nO 0.241 0.475 0.790\nO 0.241 0.975 0.790\nO 0.732 0.467 0.797\nO 0.731 0.967 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbFe2.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.54), 41.2\u00b0(0.95), 43.9\u00b0(0.15), 44.6\u00b0(1.0), 45.5\u00b0(0.79), 46.8\u00b0(0.12), 50.1\u00b0(0.05), 52.0\u00b0(0.08), 68.2\u00b0(0.08), 70.5\u00b0(0.34), 73.0\u00b0(0.23), 76.8\u00b0(0.29), 80.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152121", "output": "4.76 4.76 7.77\n90 90 120\nNb 0.333 0.667 0.065\nNb 0.667 0.333 0.565\nNb 0.667 0.333 0.935\nNb 0.333 0.667 0.435\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.829 0.658 0.250\nFe 0.342 0.171 0.250\nFe 0.829 0.171 0.250\nFe 0.171 0.342 0.750\nFe 0.658 0.829 0.750\nFe 0.171 0.829 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTlF2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 24.8\u00b0(0.48), 28.9\u00b0(0.41), 31.5\u00b0(0.9), 37.6\u00b0(0.12), 38.5\u00b0(0.53), 41.3\u00b0(0.33), 43.3\u00b0(0.22), 48.1\u00b0(0.28), 48.8\u00b0(0.31), 50.9\u00b0(0.08), 57.1\u00b0(0.14), 59.9\u00b0(0.12), 61.4\u00b0(0.08), 65.9\u00b0(0.12), 67.6\u00b0(0.14), 69.3\u00b0(0.21), 72.7\u00b0(0.1), 73.5\u00b0(0.16), 80.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134780", "output": "3.09 3.09 7.18\n90 90 90\nMg 0.500 0.500 0.562\nTl 0.000 0.000 0.094\nF 0.000 0.000 0.537\nF 0.500 0.500 0.817"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaClO2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.43), 23.5\u00b0(0.44), 29.2\u00b0(1.0), 33.5\u00b0(0.81), 34.5\u00b0(0.35), 37.8\u00b0(0.27), 42.1\u00b0(0.19), 48.1\u00b0(0.26), 48.8\u00b0(0.53), 51.4\u00b0(0.11), 54.2\u00b0(0.1), 57.2\u00b0(0.32), 58.5\u00b0(0.15), 60.5\u00b0(0.26), 65.8\u00b0(0.11), 70.3\u00b0(0.08), 79.0\u00b0(0.13), 80.2\u00b0(0.11), 80.7\u00b0(0.11), 82.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133888", "output": "3.79 3.79 5.21\n90 90 90\nBa 0.000 0.000 0.250\nCl 0.500 0.500 0.750\nO 0.000 0.000 0.750\nO 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSi2Cu2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.53), 31.1\u00b0(0.06), 35.3\u00b0(0.51), 36.3\u00b0(1.0), 36.8\u00b0(0.16), 44.6\u00b0(0.41), 51.9\u00b0(0.18), 58.1\u00b0(0.24), 59.1\u00b0(0.17), 64.9\u00b0(0.13), 65.9\u00b0(0.16), 76.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15658", "output": "4.06 4.06 5.67\n110 110 90\nYb 0.000 0.000 0.000\nSi 0.620 0.620 0.240\nSi 0.380 0.380 0.760\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrFe2Sb.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.15), 30.0\u00b0(0.05), 43.0\u00b0(1.0), 50.9\u00b0(0.07), 62.4\u00b0(0.16), 78.7\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36167", "output": "4.21 4.21 4.21\n60 60 60\nCr 0.000 0.000 0.000\nFe 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Ni.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.15), 27.2\u00b0(0.13), 28.5\u00b0(0.15), 29.7\u00b0(1.0), 30.6\u00b0(0.47), 31.3\u00b0(0.72), 32.2\u00b0(0.39), 33.6\u00b0(0.57), 34.9\u00b0(0.25), 36.5\u00b0(0.26), 40.3\u00b0(0.22), 41.4\u00b0(0.12), 47.1\u00b0(0.22), 51.4\u00b0(0.26), 53.2\u00b0(0.18), 53.7\u00b0(0.16), 54.8\u00b0(0.31), 57.3\u00b0(0.2), 58.4\u00b0(0.16), 75.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154087", "output": "6.55 7.14 10.18\n90 90 90\nLa 0.830 0.173 0.933\nLa 0.330 0.327 0.067\nLa 0.170 0.827 0.433\nLa 0.670 0.673 0.567\nLa 0.170 0.827 0.067\nLa 0.670 0.673 0.933\nLa 0.830 0.173 0.567\nLa 0.330 0.327 0.433\nLa 0.349 0.034 0.750\nLa 0.849 0.466 0.250\nLa 0.651 0.966 0.250\nLa 0.151 0.534 0.750\nNi 0.576 0.381 0.750\nNi 0.076 0.119 0.250\nNi 0.424 0.619 0.250\nNi 0.924 0.881 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ScAgBr6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.6), 28.5\u00b0(0.62), 33.0\u00b0(1.0), 37.0\u00b0(0.31), 47.3\u00b0(0.61), 56.2\u00b0(0.21), 58.9\u00b0(0.23), 69.2\u00b0(0.11), 78.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105016", "output": "7.68 7.68 7.68\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSc 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nBr 0.757 0.243 0.243\nBr 0.243 0.243 0.757\nBr 0.243 0.757 0.757\nBr 0.243 0.757 0.243\nBr 0.757 0.243 0.757\nBr 0.757 0.757 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Te5.\nThe XRD pattern shows main peaks at: 4.0\u00b0(0.11), 28.6\u00b0(0.25), 30.3\u00b0(1.0), 34.0\u00b0(0.64), 36.4\u00b0(0.09), 40.8\u00b0(0.58), 59.1\u00b0(0.2), 67.9\u00b0(0.2), 70.0\u00b0(0.12), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171099", "output": "4.42 4.42 22.26\n90 95 90\nSm 0.099 0.750 0.198\nSm 0.901 0.250 0.802\nSm 0.307 0.750 0.614\nSm 0.693 0.250 0.386\nTe 0.957 0.750 0.915\nTe 0.043 0.250 0.085\nTe 0.543 0.750 0.086\nTe 0.457 0.250 0.914\nTe 0.750 0.750 0.500\nTe 0.250 0.250 0.500\nTe 0.173 0.750 0.347\nTe 0.827 0.250 0.653\nTe 0.379 0.750 0.759\nTe 0.621 0.250 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo2O4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(1.0), 37.3\u00b0(0.42), 39.0\u00b0(0.13), 45.3\u00b0(0.51), 60.1\u00b0(0.08), 66.0\u00b0(0.3), 83.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137427", "output": "5.66 5.66 5.66\n60 60 60\nLi 0.125 0.125 0.125\nLi 0.875 0.875 0.875\nCo 0.500 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nCo 0.500 0.500 0.000\nO 0.264 0.264 0.709\nO 0.736 0.736 0.736\nO 0.736 0.736 0.291\nO 0.264 0.709 0.264\nO 0.264 0.264 0.264\nO 0.291 0.736 0.736\nO 0.736 0.291 0.736\nO 0.709 0.264 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiV3O8.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.63), 15.6\u00b0(0.53), 17.8\u00b0(0.17), 23.8\u00b0(0.87), 28.9\u00b0(0.62), 30.5\u00b0(0.23), 31.5\u00b0(0.08), 32.8\u00b0(0.54), 38.6\u00b0(0.07), 44.0\u00b0(0.4), 45.8\u00b0(1.0), 52.8\u00b0(0.09), 54.7\u00b0(0.09), 55.1\u00b0(0.19), 59.2\u00b0(0.09), 61.9\u00b0(0.14), 62.5\u00b0(0.14), 64.9\u00b0(0.1), 65.4\u00b0(0.19), 66.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145618", "output": "6.27 6.27 6.46\n73 73 36\nLi 0.944 0.944 0.347\nLi 0.057 0.057 0.658\nTi 0.290 0.290 0.282\nV 0.611 0.611 0.292\nV 0.389 0.389 0.698\nV 0.709 0.709 0.717\nO 0.884 0.884 0.678\nO 0.773 0.773 0.344\nO 0.652 0.652 0.002\nO 0.560 0.560 0.640\nO 0.439 0.439 0.358\nO 0.351 0.351 -0.002\nO 0.226 0.226 0.659\nO 0.115 0.115 0.326"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuGaSn.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.06), 27.8\u00b0(0.17), 30.9\u00b0(1.0), 40.9\u00b0(0.56), 52.1\u00b0(0.25), 68.3\u00b0(0.22), 74.5\u00b0(0.1), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133123", "output": "4.41 4.41 17.78\n90 90 120\nEu 0.000 0.000 0.500\nEu 0.000 0.000 0.000\nEu 0.000 0.000 0.250\nEu 0.000 0.000 0.750\nGa 0.667 0.333 0.344\nGa 0.333 0.667 0.656\nGa 0.333 0.667 0.844\nGa 0.667 0.333 0.156\nSn 0.333 0.667 0.394\nSn 0.667 0.333 0.606\nSn 0.667 0.333 0.894\nSn 0.333 0.667 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re7B3.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.21), 36.3\u00b0(0.35), 39.0\u00b0(0.43), 40.8\u00b0(1.0), 41.3\u00b0(0.08), 45.4\u00b0(0.32), 46.0\u00b0(0.21), 48.1\u00b0(0.1), 59.5\u00b0(0.06), 63.2\u00b0(0.09), 71.8\u00b0(0.2), 73.8\u00b0(0.23), 75.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155012", "output": "7.56 7.56 4.94\n90 90 120\nRe 0.123 0.245 0.250\nRe 0.454 0.546 0.550\nRe 0.908 0.454 0.050\nRe 0.546 0.092 0.050\nRe 0.546 0.454 0.050\nRe 0.245 0.123 0.750\nRe 0.877 0.755 0.750\nRe 0.877 0.123 0.750\nRe 0.755 0.877 0.250\nRe 0.092 0.546 0.550\nRe 0.123 0.877 0.250\nRe 0.667 0.333 0.588\nRe 0.333 0.667 0.088\nRe 0.454 0.908 0.550\nB 0.620 0.810 0.841\nB 0.190 0.380 0.841\nB 0.190 0.810 0.841\nB 0.380 0.190 0.341\nB 0.810 0.620 0.341\nB 0.810 0.190 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNi3H.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 48.8\u00b0(0.45), 71.4\u00b0(0.26), 86.4\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189389", "output": "3.73 3.73 3.73\n90 90 90\nSc 0.500 0.500 0.500\nNi 0.000 0.500 0.000\nNi 0.000 0.000 0.500\nNi 0.500 0.000 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeI3.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 25.3\u00b0(0.11), 29.3\u00b0(0.92), 31.6\u00b0(0.9), 35.3\u00b0(0.09), 36.6\u00b0(0.27), 43.1\u00b0(0.16), 44.1\u00b0(0.3), 45.3\u00b0(0.29), 46.9\u00b0(0.32), 48.5\u00b0(0.13), 49.8\u00b0(0.2), 60.5\u00b0(0.07), 62.3\u00b0(0.11), 65.9\u00b0(0.11), 66.9\u00b0(0.08), 68.6\u00b0(0.08), 69.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124525", "output": "4.30 4.30 9.87\n87 87 121\nTe 0.250 0.250 0.125\nI 0.250 0.250 0.625\nI 0.692 0.692 0.352\nI 0.808 0.808 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMo2W.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.19), 34.8\u00b0(0.11), 40.4\u00b0(1.0), 54.3\u00b0(0.06), 58.4\u00b0(0.17), 73.4\u00b0(0.35), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190966", "output": "3.16 4.47 4.47\n90 90 90\nMo 0.000 0.000 0.500\nMo 0.000 0.500 -0.000\nW 0.500 0.500 0.500\nTi 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiIr.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.46), 33.0\u00b0(1.0), 47.3\u00b0(0.92), 56.1\u00b0(0.24), 58.9\u00b0(0.26), 69.2\u00b0(0.13), 76.4\u00b0(0.11), 78.8\u00b0(0.32), 88.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41415", "output": "3.84 3.84 3.84\n60 60 60\nBe 0.500 0.500 0.500\nBe 0.000 0.000 0.000\nNi 0.750 0.750 0.750\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlZn.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.06), 24.8\u00b0(0.3), 32.5\u00b0(1.0), 38.0\u00b0(0.74), 42.7\u00b0(0.07), 45.4\u00b0(0.07), 45.9\u00b0(0.06), 49.1\u00b0(0.11), 50.9\u00b0(0.27), 63.7\u00b0(0.32), 65.2\u00b0(0.28), 68.6\u00b0(0.12), 81.2\u00b0(0.07), 88.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35076", "output": "4.74 4.74 7.43\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.000 0.000 0.000\nTl 0.333 0.667 0.250\nTl 0.667 0.333 0.750\nZn 0.333 0.667 0.750\nZn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaO.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.85), 30.4\u00b0(1.0), 41.5\u00b0(0.87), 53.9\u00b0(0.34), 57.2\u00b0(0.09), 61.7\u00b0(0.47), 63.2\u00b0(0.12), 66.1\u00b0(0.23), 70.3\u00b0(0.19), 82.5\u00b0(0.19), 87.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136677", "output": "3.40 3.40 3.22\n90 90 120\nGa 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CuPb.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.18), 34.7\u00b0(1.0), 40.9\u00b0(0.11), 49.9\u00b0(0.17), 54.7\u00b0(0.05), 62.2\u00b0(0.36), 73.2\u00b0(0.11), 83.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179934", "output": "5.17 5.17 5.17\n60 60 60\nY 0.750 0.750 0.750\nY 0.250 0.250 0.250\nCu -0.000 -0.000 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlMoCl.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.72), 31.0\u00b0(0.48), 35.4\u00b0(1.0), 37.3\u00b0(0.33), 41.1\u00b0(0.13), 47.8\u00b0(0.77), 52.4\u00b0(0.12), 55.3\u00b0(0.11), 63.5\u00b0(0.18), 64.8\u00b0(0.16), 68.5\u00b0(0.06), 72.4\u00b0(0.23), 74.9\u00b0(0.1), 75.9\u00b0(0.22), 83.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120096", "output": "5.07 5.07 2.88\n90 90 120\nTl 0.667 0.333 0.000\nMo 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VZnF3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.2), 31.3\u00b0(1.0), 44.8\u00b0(0.55), 50.5\u00b0(0.07), 55.7\u00b0(0.36), 65.2\u00b0(0.28), 74.1\u00b0(0.15), 82.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114937", "output": "4.04 4.04 4.04\n90 90 90\nV 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2Co.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.61), 35.9\u00b0(1.0), 37.9\u00b0(0.64), 40.9\u00b0(0.44), 43.3\u00b0(0.95), 46.0\u00b0(0.65), 63.7\u00b0(0.24), 66.5\u00b0(0.11), 72.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193474", "output": "5.23 5.23 5.22\n106 106 114\nSc 0.678 0.822 0.500\nSc 0.179 0.679 0.857\nSc 0.322 0.178 0.500\nSc 0.821 0.321 0.143\nCo 0.250 0.250 1.000\nCo 0.750 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2NiO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.05), 30.5\u00b0(0.35), 35.9\u00b0(1.0), 37.5\u00b0(0.05), 43.6\u00b0(0.15), 54.1\u00b0(0.11), 57.7\u00b0(0.35), 63.4\u00b0(0.43), 75.1\u00b0(0.09), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153474", "output": "5.87 5.87 5.87\n119 119 90\nCr 0.375 0.625 0.250\nCr 0.375 0.125 0.750\nCr 0.875 0.625 0.250\nCr 0.375 0.625 0.750\nNi 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nO 0.613 0.839 0.226\nO 0.613 0.387 0.774\nO 0.137 0.863 0.274\nO 0.589 0.863 0.726\nO 0.137 0.863 0.726\nO 0.137 0.411 0.274\nO 0.613 0.387 0.226\nO 0.161 0.387 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO.\nThe XRD pattern shows main peaks at: 36.9\u00b0(0.74), 42.8\u00b0(1.0), 62.2\u00b0(0.57), 74.5\u00b0(0.25), 78.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7887", "output": "2.99 2.99 2.99\n90 119 119\nCo 0.000 0.000 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnO2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 31.8\u00b0(0.15), 35.5\u00b0(0.49), 39.3\u00b0(0.08), 40.3\u00b0(0.37), 46.8\u00b0(0.1), 50.3\u00b0(0.11), 51.8\u00b0(0.22), 59.1\u00b0(0.13), 63.1\u00b0(0.08), 65.7\u00b0(0.1), 77.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8640", "output": "3.15 3.15 5.07\n93 86 126\nLi 0.676 0.324 0.414\nMn 0.981 0.019 0.975\nO 0.369 0.631 0.220\nO 0.640 0.360 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3AuC2NCl.\nThe XRD pattern shows main peaks at: 9.8\u00b0(1.0), 17.4\u00b0(0.24), 22.1\u00b0(0.11), 23.6\u00b0(0.13), 24.4\u00b0(0.23), 26.4\u00b0(0.2), 28.7\u00b0(0.65), 30.5\u00b0(0.16), 33.0\u00b0(0.16), 33.9\u00b0(0.14), 36.2\u00b0(0.07), 36.6\u00b0(0.07), 37.6\u00b0(0.08), 39.1\u00b0(0.07), 41.2\u00b0(0.09), 42.6\u00b0(0.1), 47.3\u00b0(0.13), 48.0\u00b0(0.06), 51.0\u00b0(0.11), 59.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86206", "output": "4.04 6.19 9.06\n90 93 90\nH 0.718 0.561 0.127\nH 0.364 0.707 0.050\nH 0.281 0.352 0.873\nH 0.282 0.061 0.873\nH 0.636 0.207 0.950\nH 0.719 0.852 0.127\nAu 0.139 0.707 0.585\nAu 0.861 0.207 0.415\nC 0.677 0.207 0.606\nC 0.323 0.707 0.394\nC 0.435 0.207 0.863\nC 0.565 0.707 0.137\nN 0.430 0.707 0.277\nN 0.570 0.207 0.723\nCl 0.079 0.207 0.187\nCl 0.921 0.707 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPrSe2.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.14), 30.1\u00b0(1.0), 42.7\u00b0(0.38), 43.4\u00b0(0.33), 52.5\u00b0(0.07), 53.8\u00b0(0.18), 62.6\u00b0(0.11), 70.4\u00b0(0.17), 71.5\u00b0(0.17), 79.2\u00b0(0.12), 79.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109348", "output": "7.38 7.38 7.38\n32 32 32\nYb 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nSe 0.246 0.246 0.246\nSe 0.754 0.754 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MgCd.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.1), 22.6\u00b0(0.12), 32.2\u00b0(1.0), 46.2\u00b0(0.18), 57.5\u00b0(0.36), 67.4\u00b0(0.11), 76.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110811", "output": "5.56 5.56 5.56\n60 60 60\nLa 0.250 0.250 0.250\nLa 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TlZn.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.31), 23.7\u00b0(0.36), 33.8\u00b0(1.0), 39.8\u00b0(0.06), 41.7\u00b0(0.11), 48.5\u00b0(0.19), 60.4\u00b0(0.39), 71.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102460", "output": "5.31 5.31 5.31\n60 60 60\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNa2IrF6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.95), 20.0\u00b0(0.96), 28.5\u00b0(1.0), 33.5\u00b0(0.43), 40.7\u00b0(0.48), 45.8\u00b0(0.43), 50.4\u00b0(0.06), 59.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109483", "output": "6.27 6.27 6.27\n60 60 60\nK 0.500 0.500 0.500\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nIr 0.000 0.000 0.000\nF 0.772 0.228 0.228\nF 0.228 0.228 0.772\nF 0.228 0.772 0.772\nF 0.228 0.772 0.228\nF 0.772 0.228 0.772\nF 0.772 0.772 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Mg2VS8.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.66), 14.2\u00b0(0.67), 27.0\u00b0(0.9), 28.2\u00b0(0.2), 28.7\u00b0(0.06), 32.8\u00b0(1.0), 36.0\u00b0(0.26), 43.3\u00b0(0.16), 46.8\u00b0(0.5), 47.5\u00b0(0.46), 58.3\u00b0(0.17), 59.5\u00b0(0.06), 68.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141500", "output": "7.77 7.66 7.77\n59 60 59\nDy 0.500 0.500 0.500\nDy 0.500 0.500 0.000\nDy 0.000 0.500 0.500\nMg 0.876 0.873 0.876\nMg 0.124 0.127 0.124\nV 0.500 -0.000 0.500\nS 0.732 0.767 0.732\nS 0.268 0.233 0.731\nS 0.254 0.738 0.254\nS 0.731 0.233 0.268\nS 0.746 0.262 0.746\nS 0.269 0.767 0.732\nS 0.268 0.233 0.268\nS 0.732 0.767 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AgBiCl6.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.13), 16.6\u00b0(1.0), 23.5\u00b0(0.97), 33.5\u00b0(0.72), 37.6\u00b0(0.54), 41.4\u00b0(0.43), 48.1\u00b0(0.47), 59.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107609", "output": "7.56 7.56 7.56\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nCl 0.748 0.252 0.252\nCl 0.252 0.252 0.748\nCl 0.252 0.748 0.748\nCl 0.252 0.748 0.252\nCl 0.748 0.252 0.748\nCl 0.748 0.748 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2IrAu.\nThe XRD pattern shows main peaks at: 35.1\u00b0(1.0), 50.4\u00b0(0.18), 62.9\u00b0(0.39), 74.1\u00b0(0.12), 84.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39284", "output": "5.12 5.12 5.12\n60 60 60\nNd 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nIr 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHgCl4.\nThe XRD pattern shows main peaks at: 9.9\u00b0(1.0), 15.6\u00b0(0.47), 16.2\u00b0(0.26), 16.6\u00b0(0.7), 18.6\u00b0(0.67), 21.2\u00b0(0.8), 27.3\u00b0(0.57), 28.0\u00b0(0.8), 30.3\u00b0(0.37), 30.6\u00b0(0.56), 30.9\u00b0(0.36), 33.3\u00b0(0.28), 34.1\u00b0(0.17), 35.8\u00b0(0.37), 36.7\u00b0(0.22), 39.8\u00b0(0.21), 43.6\u00b0(0.24), 44.4\u00b0(0.25), 47.5\u00b0(0.21), 48.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141182", "output": "6.38 6.43 9.32\n83 74 62\nGa 0.383 0.853 0.750\nGa 0.617 0.147 0.250\nHg 0.936 0.510 0.877\nHg 0.064 0.490 0.123\nCl 0.747 0.530 0.662\nCl 0.253 0.470 0.338\nCl 0.328 0.833 -0.006\nCl 0.672 0.167 0.006\nCl 0.102 0.837 0.668\nCl 0.898 0.163 0.332\nCl 0.423 0.171 0.675\nCl 0.577 0.829 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Ge3.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.09), 25.4\u00b0(0.05), 31.8\u00b0(0.18), 33.8\u00b0(0.32), 34.3\u00b0(0.17), 37.5\u00b0(1.0), 38.5\u00b0(0.63), 39.0\u00b0(0.86), 49.6\u00b0(0.12), 55.9\u00b0(0.21), 59.8\u00b0(0.14), 60.4\u00b0(0.22), 62.4\u00b0(0.13), 66.4\u00b0(0.09), 75.8\u00b0(0.11), 79.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22961", "output": "8.10 8.10 5.63\n90 90 120\nZr 0.253 -0.000 0.250\nZr 0.747 0.000 0.750\nZr 0.253 0.253 0.750\nZr -0.000 0.253 0.250\nZr 0.747 0.747 0.250\nZr 0.000 0.747 0.750\nZr 0.333 0.667 0.500\nZr 0.667 0.333 0.000\nZr 0.667 0.333 0.500\nZr 0.333 0.667 0.000\nGe 0.000 0.613 0.250\nGe 0.613 0.613 0.750\nGe 0.387 -0.000 0.750\nGe 0.613 0.000 0.250\nGe 0.387 0.387 0.250\nGe -0.000 0.387 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2InAsI6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.68), 25.8\u00b0(0.69), 29.8\u00b0(1.0), 33.4\u00b0(0.34), 42.7\u00b0(0.73), 50.5\u00b0(0.33), 52.9\u00b0(0.24), 61.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99459", "output": "8.47 8.47 8.47\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nIn 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nI 0.759 0.241 0.241\nI 0.241 0.241 0.759\nI 0.241 0.759 0.759\nI 0.241 0.759 0.241\nI 0.759 0.241 0.759\nI 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaVO3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.14), 33.4\u00b0(1.0), 41.2\u00b0(0.1), 47.9\u00b0(0.54), 59.7\u00b0(0.33), 70.1\u00b0(0.29), 79.9\u00b0(0.14), 89.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36608", "output": "3.80 3.80 3.80\n90 90 90\nCa 0.000 0.000 0.000\nV 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2C.\nThe XRD pattern shows main peaks at: 32.5\u00b0(0.06), 33.0\u00b0(0.25), 36.0\u00b0(0.35), 37.2\u00b0(0.57), 37.7\u00b0(1.0), 49.6\u00b0(0.22), 59.2\u00b0(0.09), 65.8\u00b0(0.18), 71.3\u00b0(0.09), 72.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86272", "output": "3.12 4.99 11.03\n90 90 90\nNb 0.000 0.734 0.297\nNb 0.500 0.266 0.703\nNb 0.500 0.752 0.545\nNb 0.000 0.766 0.797\nNb 0.500 0.748 0.045\nNb 0.000 0.248 0.455\nNb 0.000 0.252 0.955\nNb 0.500 0.234 0.203\nC 0.500 0.991 0.375\nC 0.000 0.009 0.625\nC 0.500 0.509 0.875\nC 0.000 0.491 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca5As3.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.19), 20.9\u00b0(0.11), 24.8\u00b0(0.3), 26.6\u00b0(0.39), 32.2\u00b0(0.15), 34.1\u00b0(0.91), 35.0\u00b0(1.0), 36.3\u00b0(0.15), 36.7\u00b0(0.6), 44.8\u00b0(0.11), 45.9\u00b0(0.14), 46.6\u00b0(0.32), 50.9\u00b0(0.15), 52.5\u00b0(0.3), 54.7\u00b0(0.14), 61.6\u00b0(0.13), 67.7\u00b0(0.18), 69.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21566", "output": "8.48 8.48 6.71\n90 90 120\nCa 0.333 0.667 0.000\nCa 0.667 0.333 0.500\nCa 0.667 0.333 0.000\nCa 0.333 0.667 0.500\nCa -0.000 0.254 0.750\nCa 0.254 0.254 0.250\nCa 0.746 0.000 0.250\nCa 0.254 -0.000 0.750\nCa 0.746 0.746 0.750\nCa 0.000 0.746 0.250\nAs -0.000 0.611 0.750\nAs 0.611 0.611 0.250\nAs 0.389 0.000 0.250\nAs 0.611 -0.000 0.750\nAs 0.389 0.389 0.750\nAs 0.000 0.389 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtC.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.41), 34.2\u00b0(1.0), 46.8\u00b0(0.88), 61.3\u00b0(0.22), 64.6\u00b0(0.06), 70.3\u00b0(0.23), 72.1\u00b0(0.12), 75.2\u00b0(0.22), 80.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36368", "output": "3.03 3.03 2.88\n90 90 120\nPt 0.000 0.000 0.000\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPrTl2.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 46.1\u00b0(0.17), 57.3\u00b0(0.35), 67.2\u00b0(0.12), 76.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99536", "output": "5.57 5.57 5.57\n60 60 60\nLa 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nTl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBe2As2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.18), 25.4\u00b0(0.12), 27.2\u00b0(0.46), 27.6\u00b0(0.92), 30.2\u00b0(1.0), 35.4\u00b0(0.28), 35.9\u00b0(0.14), 37.2\u00b0(0.26), 41.5\u00b0(0.11), 46.7\u00b0(0.41), 48.6\u00b0(0.13), 50.8\u00b0(0.09), 51.6\u00b0(0.2), 52.2\u00b0(0.15), 52.6\u00b0(0.13), 57.6\u00b0(0.11), 60.6\u00b0(0.11), 61.4\u00b0(0.09), 62.7\u00b0(0.2), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158118", "output": "3.53 3.53 6.63\n96 96 86\nLi 0.000 0.000 0.000\nBe 0.752 0.248 0.500\nBe 0.248 0.752 0.500\nAs 0.699 0.699 0.275\nAs 0.301 0.301 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.42), 15.1\u00b0(0.34), 23.5\u00b0(0.06), 24.9\u00b0(1.0), 28.2\u00b0(0.58), 29.6\u00b0(0.35), 30.4\u00b0(0.11), 33.2\u00b0(0.26), 37.3\u00b0(0.06), 42.9\u00b0(0.29), 44.3\u00b0(0.25), 48.5\u00b0(0.35), 52.3\u00b0(0.12), 57.0\u00b0(0.13), 58.0\u00b0(0.24), 60.9\u00b0(0.11), 61.6\u00b0(0.1), 66.7\u00b0(0.12), 67.7\u00b0(0.12), 75.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22573", "output": "3.76 6.42 6.61\n106 90 107\nTi 0.194 0.389 0.283\nTi 0.899 0.799 0.290\nTi 0.806 0.611 0.717\nTi 0.101 0.201 0.710\nO 0.942 0.883 0.629\nO 0.362 0.723 0.294\nO 0.867 0.734 0.996\nO 0.058 0.117 0.371\nO 0.264 0.528 0.652\nO 0.133 0.266 0.004\nO 0.736 0.472 0.348\nO 0.638 0.277 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO.\nThe XRD pattern shows main peaks at: 37.4\u00b0(0.85), 43.4\u00b0(1.0), 63.1\u00b0(0.62), 75.7\u00b0(0.31), 79.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87131", "output": "5.10 5.10 5.10\n33 33 33\nNi 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nO 0.750 0.750 0.750\nO 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErN.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 43.4\u00b0(0.98), 53.8\u00b0(0.28), 63.0\u00b0(0.17), 71.5\u00b0(0.37), 79.6\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36040", "output": "2.95 2.95 2.95\n90 90 90\nEr 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMoBr2.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 34.3\u00b0(0.46), 42.7\u00b0(0.12), 49.3\u00b0(0.16), 55.9\u00b0(0.22), 60.1\u00b0(0.36), 67.2\u00b0(0.11), 71.6\u00b0(0.1), 72.3\u00b0(0.05), 81.3\u00b0(0.07), 82.5\u00b0(0.07), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69075", "output": "5.23 5.23 4.23\n90 90 90\nBa 0.000 0.000 0.500\nMo 0.500 0.500 0.500\nBr 0.500 0.000 0.000\nBr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS2.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.27), 29.8\u00b0(1.0), 33.4\u00b0(0.24), 36.7\u00b0(0.24), 42.7\u00b0(0.46), 50.5\u00b0(0.75), 52.9\u00b0(0.16), 55.2\u00b0(0.12), 57.5\u00b0(0.15), 68.2\u00b0(0.17), 70.2\u00b0(0.11), 78.1\u00b0(0.12), 83.8\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121953", "output": "6.00 6.00 6.00\n90 90 90\nZn 0.500 0.500 0.000\nZn 0.500 0.000 0.500\nZn 0.000 0.500 0.500\nZn 0.000 0.000 0.000\nS 0.101 0.899 0.399\nS 0.899 0.399 0.101\nS 0.399 0.101 0.899\nS 0.601 0.601 0.601\nS 0.899 0.101 0.601\nS 0.101 0.601 0.899\nS 0.601 0.899 0.101\nS 0.399 0.399 0.399"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaV4Cd3O12.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.09), 16.7\u00b0(0.07), 20.5\u00b0(0.1), 23.6\u00b0(0.06), 26.6\u00b0(0.07), 33.7\u00b0(1.0), 41.5\u00b0(0.12), 48.3\u00b0(0.34), 48.8\u00b0(0.16), 60.4\u00b0(0.24), 70.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141430", "output": "7.54 5.28 5.33\n89 90 90\nNa 0.500 0.495 0.532\nV 0.255 0.003 0.501\nV 0.747 0.497 0.001\nV 0.745 0.003 0.501\nV 0.253 0.497 0.001\nCd 0.500 0.001 0.029\nCd 0.000 0.509 0.470\nCd 0.000 0.993 0.968\nO 0.500 0.936 0.482\nO 0.500 0.573 0.990\nO 0.284 0.288 0.286\nO 0.709 0.207 0.791\nO 0.787 0.707 0.708\nO 0.716 0.288 0.286\nO 0.213 0.707 0.708\nO 0.790 0.792 0.208\nO 0.000 0.423 0.014\nO 0.291 0.207 0.791\nO 0.210 0.792 0.208\nO 0.000 0.082 0.523"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThTl3.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 37.3\u00b0(0.57), 53.8\u00b0(0.39), 64.0\u00b0(0.44), 67.3\u00b0(0.13), 79.5\u00b0(0.07), 88.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20567", "output": "4.82 4.82 4.82\n90 90 90\nTh 0.000 0.000 0.000\nTl 0.500 0.000 0.500\nTl 0.000 0.500 0.500\nTl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeS.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.46), 36.4\u00b0(1.0), 45.0\u00b0(0.14), 52.4\u00b0(0.17), 59.2\u00b0(0.19), 65.5\u00b0(0.35), 77.3\u00b0(0.11), 83.0\u00b0(0.09), 88.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78403", "output": "3.49 3.49 3.49\n90 90 90\nCe 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AgOs.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.09), 27.1\u00b0(0.38), 38.7\u00b0(1.0), 45.7\u00b0(0.05), 47.8\u00b0(0.11), 55.8\u00b0(0.18), 63.1\u00b0(0.16), 70.0\u00b0(0.34), 82.9\u00b0(0.11), 89.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41890", "output": "4.66 4.66 4.66\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgF.\nThe XRD pattern shows main peaks at: 33.4\u00b0(0.38), 43.0\u00b0(1.0), 54.0\u00b0(0.1), 59.7\u00b0(0.22), 65.0\u00b0(0.09), 76.3\u00b0(0.13), 84.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123921", "output": "3.10 3.10 3.39\n90 90 120\nMg 0.333 0.667 0.250\nF 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 45.1\u00b0(0.18), 56.1\u00b0(0.35), 65.7\u00b0(0.11), 74.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18653", "output": "4.02 4.02 4.02\n90 90 90\nSr 0.500 0.500 0.500\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAsPt2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.6), 40.5\u00b0(1.0), 47.9\u00b0(0.28), 58.7\u00b0(0.19), 64.6\u00b0(0.11), 73.8\u00b0(0.36), 79.1\u00b0(0.09), 87.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75483", "output": "4.45 4.45 4.45\n60 60 60\nLi 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4VCo.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.41), 25.5\u00b0(0.08), 30.0\u00b0(1.0), 31.4\u00b0(0.7), 36.4\u00b0(0.22), 39.8\u00b0(0.14), 47.9\u00b0(0.35), 52.4\u00b0(0.34), 55.0\u00b0(0.1), 61.6\u00b0(0.13), 62.4\u00b0(0.29), 65.5\u00b0(0.05), 67.8\u00b0(0.06), 73.7\u00b0(0.22), 77.3\u00b0(0.06), 85.1\u00b0(0.07), 85.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66436", "output": "6.98 6.98 6.98\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nV 0.000 0.000 0.000\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSnPd2.\nThe XRD pattern shows main peaks at: 37.0\u00b0(1.0), 53.3\u00b0(0.16), 66.7\u00b0(0.36), 78.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37250", "output": "4.86 4.86 4.86\n60 60 60\nSm 0.250 0.250 0.250\nSn 0.750 0.750 0.750\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2CO5.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.48), 23.3\u00b0(0.17), 23.8\u00b0(0.44), 25.2\u00b0(0.15), 29.1\u00b0(1.0), 30.2\u00b0(0.81), 32.1\u00b0(0.33), 32.5\u00b0(0.37), 38.2\u00b0(0.16), 41.3\u00b0(0.19), 42.7\u00b0(0.12), 46.3\u00b0(0.3), 47.7\u00b0(0.12), 49.6\u00b0(0.12), 50.8\u00b0(0.2), 51.7\u00b0(0.12), 55.4\u00b0(0.19), 56.1\u00b0(0.15), 57.2\u00b0(0.11), 63.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176867", "output": "3.92 7.73 3.92\n73 89 106\nBi 0.854 0.678 0.132\nBi 0.137 0.323 0.849\nC 0.456 0.000 0.449\nO 0.223 0.001 0.216\nO 0.673 0.162 0.456\nO 0.250 0.501 0.245\nO 0.461 0.839 0.666\nO 0.745 0.500 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCrIr.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 33.8\u00b0(0.12), 43.2\u00b0(0.91), 46.2\u00b0(0.5), 53.9\u00b0(0.15), 58.5\u00b0(0.16), 65.1\u00b0(0.27), 73.7\u00b0(0.11), 77.1\u00b0(0.09), 83.5\u00b0(0.26), 85.7\u00b0(0.08), 89.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183620", "output": "3.93 3.93 2.65\n90 90 120\nBe 0.333 0.667 0.500\nCr 0.000 -0.000 0.000\nIr 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3SiBr2.\nThe XRD pattern shows main peaks at: 7.4\u00b0(0.12), 25.5\u00b0(0.26), 26.6\u00b0(0.3), 29.6\u00b0(0.32), 34.1\u00b0(1.0), 39.6\u00b0(0.07), 45.0\u00b0(0.35), 45.9\u00b0(0.09), 57.6\u00b0(0.21), 75.9\u00b0(0.18), 82.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56960", "output": "4.03 4.03 12.00\n90 90 120\nCa 0.000 0.000 0.000\nCa 0.000 0.000 0.650\nCa 0.000 0.000 0.350\nSi 0.667 0.333 0.500\nBr 0.333 0.667 0.828\nBr 0.333 0.667 0.172"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPO4.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.72), 25.8\u00b0(1.0), 31.7\u00b0(0.48), 37.1\u00b0(0.06), 42.5\u00b0(0.07), 45.8\u00b0(0.55), 49.6\u00b0(0.06), 50.3\u00b0(0.38), 53.1\u00b0(0.09), 57.6\u00b0(0.3), 64.1\u00b0(0.21), 66.6\u00b0(0.15), 76.3\u00b0(0.37), 79.0\u00b0(0.08), 84.2\u00b0(0.09), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117509", "output": "4.46 4.46 2.42\n90 90 101\nB 0.000 0.000 0.000\nP 0.500 0.500 0.500\nO 0.180 0.180 0.500\nO 0.336 0.664 0.000\nO 0.820 0.820 0.500\nO 0.664 0.336 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPb.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.21), 19.0\u00b0(0.41), 24.0\u00b0(0.15), 27.0\u00b0(0.81), 29.2\u00b0(0.22), 34.1\u00b0(1.0), 35.0\u00b0(0.24), 35.5\u00b0(0.29), 38.6\u00b0(0.22), 40.9\u00b0(0.09), 43.3\u00b0(0.18), 46.5\u00b0(0.12), 49.1\u00b0(0.11), 50.7\u00b0(0.18), 53.4\u00b0(0.19), 55.6\u00b0(0.11), 62.0\u00b0(0.11), 62.9\u00b0(0.21), 66.9\u00b0(0.14), 69.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17967", "output": "4.67 5.06 6.63\n112 90 90\nSr 0.250 0.867 0.734\nSr 0.750 0.133 0.266\nPb 0.250 0.586 0.172\nPb 0.750 0.414 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2BeCd.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.21), 28.0\u00b0(0.32), 32.1\u00b0(0.29), 35.1\u00b0(0.39), 42.6\u00b0(0.08), 43.1\u00b0(1.0), 46.0\u00b0(0.48), 54.7\u00b0(0.18), 57.9\u00b0(0.06), 64.5\u00b0(0.09), 67.1\u00b0(0.14), 67.8\u00b0(0.16), 74.2\u00b0(0.07), 77.0\u00b0(0.09), 78.0\u00b0(0.06), 83.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74064", "output": "2.79 2.79 6.37\n90 90 90\nMn 0.000 0.000 0.062\nMn 0.500 0.500 0.254\nBe 0.000 0.000 0.447\nCd 0.500 0.500 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PH4F.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.08), 33.9\u00b0(1.0), 48.6\u00b0(0.13), 60.6\u00b0(0.31), 71.2\u00b0(0.09), 81.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121011", "output": "3.74 3.74 3.74\n90 90 90\nP 0.000 0.000 0.000\nH 0.220 0.220 0.780\nH 0.220 0.780 0.220\nH 0.780 0.220 0.220\nH 0.780 0.780 0.780\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNi3O3F.\nThe XRD pattern shows main peaks at: 10.1\u00b0(1.0), 20.3\u00b0(0.16), 31.1\u00b0(0.14), 32.7\u00b0(0.22), 37.4\u00b0(0.75), 41.2\u00b0(0.6), 44.5\u00b0(0.96), 45.8\u00b0(0.08), 49.4\u00b0(0.06), 52.5\u00b0(0.06), 62.2\u00b0(0.59), 64.8\u00b0(0.25), 77.2\u00b0(0.2), 79.7\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48967", "output": "2.88 2.88 8.77\n90 90 90\nLi 0.500 0.500 0.000\nNi 0.000 0.000 0.255\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.745\nO 0.500 0.500 0.252\nO 0.000 0.000 0.500\nO 0.500 0.500 0.748\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.13), 31.1\u00b0(0.32), 36.6\u00b0(1.0), 38.3\u00b0(0.09), 44.6\u00b0(0.19), 59.0\u00b0(0.35), 64.8\u00b0(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170813", "output": "5.75 5.75 5.75\n119 90 59\nFe 0.500 0.500 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.000 0.500\nFe 0.500 0.000 0.500\nFe 0.125 0.250 0.125\nFe 0.875 0.750 0.875\nO 0.739 0.023 0.284\nO 0.716 0.523 0.261\nO 0.261 0.523 0.261\nO 0.284 0.477 0.739\nO 0.261 0.977 0.261\nO 0.739 0.477 0.739\nO 0.261 0.977 0.716\nO 0.739 0.023 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc2AsCl.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.13), 40.2\u00b0(1.0), 47.6\u00b0(0.06), 58.2\u00b0(0.17), 73.1\u00b0(0.33), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75447", "output": "4.48 4.48 4.48\n60 60 60\nTc 0.000 0.000 0.000\nTc 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nCl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu3.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.1), 28.9\u00b0(0.09), 35.6\u00b0(1.0), 41.3\u00b0(0.45), 59.9\u00b0(0.31), 71.7\u00b0(0.33), 75.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126955", "output": "4.37 4.37 4.37\n90 90 90\nBa 0.000 0.000 0.000\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAlPdRh.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.3), 40.5\u00b0(1.0), 50.2\u00b0(0.09), 58.6\u00b0(0.16), 66.4\u00b0(0.06), 73.7\u00b0(0.33), 87.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192807", "output": "4.45 4.45 4.45\n59 60 60\nSc 0.000 -0.000 -0.000\nRh 0.250 0.250 0.250\nAl 0.500 0.500 0.500\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2V.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.73), 34.2\u00b0(0.65), 43.6\u00b0(1.0), 49.2\u00b0(0.38), 53.7\u00b0(0.14), 56.5\u00b0(0.28), 65.2\u00b0(0.18), 72.1\u00b0(0.1), 75.8\u00b0(0.18), 78.2\u00b0(0.1), 82.3\u00b0(0.08), 88.2\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71931", "output": "2.62 2.62 6.83\n90 90 90\nTi 0.500 0.500 0.000\nBe 0.000 0.000 0.739\nBe 0.000 0.000 0.261\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMo.\nThe XRD pattern shows main peaks at: 38.1\u00b0(1.0), 55.0\u00b0(0.17), 68.9\u00b0(0.35), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127837", "output": "3.34 3.34 3.34\n90 90 90\nZr 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyB6.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.68), 30.9\u00b0(1.0), 38.1\u00b0(0.43), 44.3\u00b0(0.22), 49.9\u00b0(0.5), 55.0\u00b0(0.3), 64.5\u00b0(0.1), 68.9\u00b0(0.29), 73.2\u00b0(0.21), 77.4\u00b0(0.14), 85.7\u00b0(0.08), 89.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63561", "output": "4.09 4.09 4.09\n90 90 90\nDy 0.000 0.000 0.000\nB 0.199 0.500 0.500\nB 0.801 0.500 0.500\nB 0.500 0.199 0.500\nB 0.500 0.801 0.500\nB 0.500 0.500 0.199\nB 0.500 0.500 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Fe3Rh.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.12), 33.7\u00b0(0.38), 36.0\u00b0(0.64), 39.3\u00b0(0.73), 40.0\u00b0(0.1), 41.3\u00b0(1.0), 42.3\u00b0(0.29), 44.0\u00b0(0.29), 58.7\u00b0(0.15), 64.7\u00b0(0.11), 66.9\u00b0(0.29), 68.3\u00b0(0.23), 70.8\u00b0(0.24), 76.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111380", "output": "5.35 5.35 5.35\n55 55 55\nCe 0.122 0.122 0.122\nCe 0.878 0.878 0.878\nFe 0.500 0.000 0.500\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb5Sn3.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.18), 29.6\u00b0(0.21), 30.5\u00b0(0.34), 33.4\u00b0(1.0), 33.9\u00b0(0.76), 34.7\u00b0(0.37), 42.6\u00b0(0.08), 49.2\u00b0(0.21), 52.2\u00b0(0.28), 53.3\u00b0(0.11), 54.1\u00b0(0.12), 55.0\u00b0(0.14), 56.1\u00b0(0.11), 66.6\u00b0(0.2), 67.6\u00b0(0.12), 80.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144527", "output": "8.97 8.97 6.56\n90 90 120\nTb 0.667 0.333 0.000\nTb 0.333 0.667 0.000\nTb 0.333 0.667 0.500\nTb 0.667 0.333 0.500\nTb 0.761 0.761 0.750\nTb 0.239 -0.000 0.750\nTb -0.000 0.239 0.750\nTb 0.239 0.239 0.250\nTb 0.761 0.000 0.250\nTb 0.000 0.761 0.250\nSn 0.395 0.395 0.750\nSn 0.605 0.000 0.750\nSn 0.000 0.605 0.750\nSn 0.605 0.605 0.250\nSn 0.395 -0.000 0.250\nSn -0.000 0.395 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KB6.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 36.9\u00b0(0.49), 42.9\u00b0(0.27), 48.3\u00b0(0.37), 53.2\u00b0(0.06), 66.5\u00b0(0.3), 70.7\u00b0(0.22), 74.7\u00b0(0.07), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20067", "output": "4.22 4.22 4.22\n90 90 90\nK 0.500 0.500 0.500\nB 0.699 0.000 0.000\nB 0.301 0.000 0.000\nB 0.000 0.000 0.699\nB 0.000 0.000 0.301\nB 0.000 0.301 0.000\nB 0.000 0.699 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNiSb.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.06), 29.4\u00b0(1.0), 36.1\u00b0(0.17), 40.7\u00b0(0.37), 51.0\u00b0(0.2), 55.6\u00b0(0.3), 60.9\u00b0(0.12), 67.3\u00b0(0.17), 74.1\u00b0(0.06), 75.9\u00b0(0.06), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182506", "output": "4.43 4.43 4.97\n90 90 120\nBa 0.000 0.000 -0.000\nNi 0.333 0.667 0.500\nSb 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZn.\nThe XRD pattern shows main peaks at: 38.1\u00b0(1.0), 55.0\u00b0(0.17), 68.9\u00b0(0.34), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56465", "output": "3.34 3.34 3.34\n90 90 90\nZr 0.500 0.500 0.500\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb5Rh3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.19), 30.9\u00b0(0.24), 33.3\u00b0(0.34), 35.8\u00b0(1.0), 36.3\u00b0(0.95), 37.9\u00b0(0.48), 53.1\u00b0(0.23), 55.3\u00b0(0.29), 58.4\u00b0(0.13), 59.6\u00b0(0.18), 71.7\u00b0(0.15), 72.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112276", "output": "8.23 8.23 6.32\n90 90 120\nTb 0.667 0.333 0.000\nTb 0.333 0.667 0.000\nTb 0.333 0.667 0.500\nTb 0.667 0.333 0.500\nTb 0.751 0.751 0.750\nTb 0.249 0.000 0.750\nTb 0.000 0.249 0.750\nTb 0.249 0.249 0.250\nTb 0.751 -0.000 0.250\nTb -0.000 0.751 0.250\nRh 0.396 0.396 0.750\nRh 0.604 0.000 0.750\nRh 0.000 0.604 0.750\nRh 0.604 0.604 0.250\nRh 0.396 -0.000 0.250\nRh -0.000 0.396 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHF3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.37), 18.5\u00b0(0.38), 25.4\u00b0(0.95), 26.2\u00b0(0.43), 27.7\u00b0(1.0), 28.1\u00b0(0.41), 33.8\u00b0(0.52), 35.4\u00b0(0.39), 42.0\u00b0(0.49), 42.9\u00b0(0.33), 43.4\u00b0(0.19), 44.2\u00b0(0.43), 45.8\u00b0(0.38), 48.1\u00b0(0.1), 50.9\u00b0(0.22), 51.8\u00b0(0.17), 55.7\u00b0(0.2), 66.5\u00b0(0.1), 73.9\u00b0(0.08), 78.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150521", "output": "4.22 5.31 7.04\n115 90 90\nBa 0.250 0.358 0.704\nBa 0.750 0.642 0.296\nH 0.000 0.000 0.000\nH 0.500 0.000 0.000\nF 0.250 0.775 0.568\nF 0.750 0.225 0.432\nF 0.250 0.110 0.026\nF 0.750 -0.110 -0.026\nF 0.250 0.692 0.113\nF 0.750 0.308 0.887"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OF3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.52), 25.1\u00b0(0.58), 26.3\u00b0(0.25), 28.5\u00b0(0.17), 29.8\u00b0(0.53), 30.1\u00b0(0.64), 34.4\u00b0(1.0), 35.3\u00b0(0.75), 38.7\u00b0(0.5), 39.4\u00b0(0.23), 40.7\u00b0(0.48), 41.3\u00b0(0.46), 41.7\u00b0(0.38), 43.3\u00b0(0.41), 44.0\u00b0(0.18), 47.9\u00b0(0.12), 51.0\u00b0(0.16), 55.6\u00b0(0.18), 60.0\u00b0(0.13), 65.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39414", "output": "3.43 5.22 7.31\n59 84 81\nO -0.044 0.380 0.306\nO -0.002 0.482 0.799\nF 0.635 0.277 0.136\nF 0.716 0.320 0.488\nF 0.925 0.700 0.182\nF 0.332 0.808 0.744\nF 0.198 0.811 0.490\nF 0.241 0.221 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2LiRh.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.29), 23.7\u00b0(0.06), 33.8\u00b0(1.0), 39.9\u00b0(0.14), 48.5\u00b0(0.16), 60.5\u00b0(0.33), 71.1\u00b0(0.11), 81.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100618", "output": "5.30 5.30 5.30\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CuS2Cl2.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.08), 22.9\u00b0(0.09), 25.3\u00b0(1.0), 26.2\u00b0(0.85), 34.7\u00b0(0.28), 35.1\u00b0(0.55), 37.4\u00b0(0.66), 44.0\u00b0(0.22), 45.7\u00b0(0.4), 46.8\u00b0(0.06), 51.9\u00b0(0.33), 53.9\u00b0(0.22), 60.9\u00b0(0.15), 65.7\u00b0(0.16), 79.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105089", "output": "8.47 8.47 8.47\n147 147 47\nBa 0.355 0.355 0.000\nBa 0.645 0.645 -0.000\nCu 0.000 0.000 0.000\nS 0.157 0.157 0.000\nS 0.843 0.843 -0.000\nCl 0.500 0.000 0.500\nCl 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrN2.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 37.0\u00b0(0.71), 53.3\u00b0(0.48), 63.4\u00b0(0.47), 66.6\u00b0(0.15), 78.7\u00b0(0.07), 87.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152181", "output": "4.86 4.86 4.86\n90 90 90\nIr 0.000 0.000 0.000\nIr 0.500 0.000 0.500\nIr 0.000 0.500 0.500\nIr 0.500 0.500 0.000\nN 0.417 0.417 0.417\nN 0.083 0.583 0.917\nN 0.583 0.917 0.083\nN 0.917 0.083 0.583\nN 0.583 0.583 0.583\nN 0.917 0.417 0.083\nN 0.417 0.083 0.917\nN 0.083 0.917 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MnRe.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.15), 18.7\u00b0(0.07), 26.6\u00b0(0.23), 31.3\u00b0(1.0), 32.7\u00b0(0.47), 37.9\u00b0(0.06), 46.9\u00b0(0.1), 49.9\u00b0(0.34), 54.7\u00b0(0.31), 64.4\u00b0(0.13), 65.2\u00b0(0.19), 77.2\u00b0(0.23), 81.1\u00b0(0.05), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66303", "output": "6.71 6.71 6.71\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nMn 0.250 0.250 0.250\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlMo.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.33), 19.3\u00b0(0.13), 20.0\u00b0(0.07), 27.9\u00b0(0.23), 33.8\u00b0(0.23), 36.1\u00b0(1.0), 39.6\u00b0(0.75), 40.6\u00b0(0.95), 61.9\u00b0(0.28), 64.4\u00b0(0.16), 66.6\u00b0(0.34), 71.0\u00b0(0.18), 82.4\u00b0(0.07), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141976", "output": "5.31 5.31 8.88\n90 90 120\nZr 0.335 0.665 0.186\nZr 0.669 0.331 0.315\nZr 0.669 0.331 0.685\nZr 0.335 0.665 0.814\nAl 0.996 0.004 0.249\nAl 0.996 0.004 0.751\nAl 0.832 0.657 0.000\nAl 0.343 0.168 0.000\nMo 0.833 0.167 0.000\nMo 0.168 0.345 0.500\nMo 0.655 0.832 0.500\nMo 0.167 0.833 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Tl.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.62), 17.1\u00b0(0.05), 27.4\u00b0(1.0), 30.2\u00b0(0.49), 31.5\u00b0(0.12), 33.6\u00b0(0.28), 34.5\u00b0(0.06), 40.9\u00b0(0.11), 43.3\u00b0(0.19), 44.2\u00b0(0.05), 46.5\u00b0(0.1), 52.0\u00b0(0.33), 53.9\u00b0(0.08), 55.9\u00b0(0.13), 56.5\u00b0(0.06), 61.1\u00b0(0.06), 62.9\u00b0(0.07), 69.9\u00b0(0.07), 71.3\u00b0(0.09), 85.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65729", "output": "4.18 4.18 10.39\n90 90 90\nBa 0.500 0.500 0.692\nSr 0.000 0.000 0.013\nSr 0.500 0.500 0.311\nTl 0.000 0.000 0.484"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Mg.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.23), 15.9\u00b0(0.06), 29.1\u00b0(0.27), 30.2\u00b0(0.09), 32.1\u00b0(0.24), 33.3\u00b0(1.0), 43.9\u00b0(0.15), 51.5\u00b0(0.16), 62.0\u00b0(0.2), 62.8\u00b0(0.14), 85.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80500", "output": "3.55 3.55 11.16\n90 90 120\nY 0.333 0.667 0.500\nY 0.667 0.333 0.245\nY 0.667 0.333 0.755\nMg 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTaRu2.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.25), 40.2\u00b0(1.0), 47.5\u00b0(0.13), 58.1\u00b0(0.18), 63.9\u00b0(0.06), 73.0\u00b0(0.35), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189437", "output": "4.49 4.49 4.49\n60 60 60\nSc -0.000 0.000 0.000\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBeFe.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.48), 34.4\u00b0(0.36), 36.5\u00b0(0.18), 39.1\u00b0(1.0), 51.0\u00b0(0.35), 56.0\u00b0(0.07), 61.7\u00b0(0.18), 64.9\u00b0(0.09), 67.4\u00b0(0.14), 73.9\u00b0(0.13), 75.5\u00b0(0.14), 84.1\u00b0(0.09), 87.7\u00b0(0.1), 88.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73699", "output": "3.01 3.01 4.93\n90 90 120\nTa 0.667 0.333 0.676\nBe 0.000 0.000 0.034\nFe 0.333 0.667 0.290"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCo2Ru.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.08), 35.0\u00b0(0.06), 43.4\u00b0(1.0), 50.0\u00b0(0.15), 50.8\u00b0(0.3), 74.0\u00b0(0.17), 74.7\u00b0(0.09), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190126", "output": "3.65 3.59 3.59\n90 90 90\nRu 0.500 0.000 0.000\nCo 0.000 0.000 0.500\nCo 0.000 0.500 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Rh.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.33), 37.7\u00b0(0.51), 42.4\u00b0(0.6), 46.7\u00b0(1.0), 61.5\u00b0(0.07), 71.3\u00b0(0.11), 74.4\u00b0(0.5), 80.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19765", "output": "4.77 4.77 4.77\n90 90 90\nV 0.500 0.250 0.000\nV 0.500 0.750 0.000\nV 0.250 0.000 0.500\nV 0.750 0.000 0.500\nV 0.000 0.500 0.250\nV 0.000 0.500 0.750\nRh 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAuO.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.07), 24.9\u00b0(0.38), 31.7\u00b0(1.0), 39.4\u00b0(0.13), 43.8\u00b0(0.29), 47.1\u00b0(0.14), 51.1\u00b0(0.06), 55.1\u00b0(0.22), 60.4\u00b0(0.23), 66.6\u00b0(0.13), 73.0\u00b0(0.2), 80.6\u00b0(0.05), 83.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185792", "output": "4.13 4.13 4.58\n90 90 120\nSr 0.667 0.333 0.500\nAu -0.000 0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCN2F.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.37), 19.0\u00b0(0.39), 21.2\u00b0(1.0), 26.2\u00b0(0.48), 27.8\u00b0(0.28), 28.7\u00b0(0.33), 33.9\u00b0(0.5), 36.0\u00b0(0.1), 38.7\u00b0(0.17), 41.0\u00b0(0.22), 42.1\u00b0(0.12), 42.8\u00b0(0.09), 43.3\u00b0(0.19), 44.5\u00b0(0.25), 46.6\u00b0(0.29), 48.3\u00b0(0.14), 51.2\u00b0(0.15), 58.5\u00b0(0.11), 59.4\u00b0(0.1), 61.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150705", "output": "4.18 4.99 9.32\n90 90 90\nLa 0.000 0.473 0.250\nLa 0.000 0.527 0.750\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000\nN 0.000 0.242 0.476\nN 0.000 0.758 0.976\nN 0.000 0.242 0.024\nN 0.000 0.758 0.524\nF 0.000 0.920 0.250\nF 0.000 0.080 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnPO4.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.49), 23.1\u00b0(0.23), 24.7\u00b0(0.62), 27.0\u00b0(0.32), 33.9\u00b0(0.37), 34.7\u00b0(1.0), 38.9\u00b0(0.35), 44.4\u00b0(0.29), 47.1\u00b0(0.12), 48.7\u00b0(0.06), 50.6\u00b0(0.26), 55.6\u00b0(0.14), 57.5\u00b0(0.14), 61.2\u00b0(0.16), 62.8\u00b0(0.05), 64.0\u00b0(0.09), 66.8\u00b0(0.29), 70.0\u00b0(0.08), 71.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52120", "output": "4.68 4.68 6.41\n90 90 68\nMn 0.000 0.000 0.500\nMn 0.000 0.000 0.000\nP 0.349 0.349 0.250\nP 0.651 0.651 0.750\nO 0.708 0.224 0.250\nO 0.760 0.760 0.550\nO 0.240 0.240 0.050\nO 0.240 0.240 0.450\nO 0.776 0.292 0.750\nO 0.292 0.776 0.750\nO 0.760 0.760 0.950\nO 0.224 0.708 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAsO4.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 25.9\u00b0(0.09), 28.0\u00b0(0.15), 38.6\u00b0(0.34), 44.4\u00b0(0.11), 47.0\u00b0(0.2), 48.4\u00b0(0.09), 58.0\u00b0(0.06), 61.3\u00b0(0.2), 65.6\u00b0(0.05), 68.8\u00b0(0.08), 71.8\u00b0(0.11), 77.8\u00b0(0.07), 85.6\u00b0(0.05), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62390", "output": "4.68 4.68 4.68\n122 122 85\nB 0.750 0.250 0.500\nAs 0.000 0.000 0.000\nO 0.412 0.297 0.442\nO 0.855 0.969 0.558\nO 0.703 0.145 0.114\nO 0.031 0.588 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnF4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 27.0\u00b0(0.79), 27.6\u00b0(0.71), 34.8\u00b0(0.16), 38.4\u00b0(0.07), 39.3\u00b0(0.14), 43.3\u00b0(0.24), 43.6\u00b0(0.22), 52.4\u00b0(0.13), 55.1\u00b0(0.08), 55.6\u00b0(0.09), 56.5\u00b0(0.17), 56.9\u00b0(0.17), 57.4\u00b0(0.18), 58.3\u00b0(0.06), 62.1\u00b0(0.05), 68.0\u00b0(0.06), 68.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30288", "output": "5.25 4.74 5.17\n90 116 90\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nF 0.116 0.317 0.860\nF 0.116 0.183 0.360\nF 0.339 0.643 0.624\nF 0.339 0.857 0.124\nF 0.661 0.143 0.876\nF 0.661 0.357 0.376\nF 0.884 0.817 0.640\nF 0.884 0.683 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.35), 17.3\u00b0(0.23), 18.7\u00b0(0.24), 25.0\u00b0(1.0), 26.8\u00b0(0.18), 29.3\u00b0(0.38), 33.6\u00b0(0.23), 34.0\u00b0(0.21), 35.0\u00b0(0.91), 37.9\u00b0(0.51), 38.4\u00b0(0.13), 41.5\u00b0(0.4), 42.6\u00b0(0.24), 43.4\u00b0(0.25), 45.7\u00b0(0.1), 48.7\u00b0(0.27), 51.3\u00b0(0.13), 59.0\u00b0(0.1), 60.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34250", "output": "5.71 5.71 5.62\n99 99 112\nK 0.338 0.338 0.256\nK 0.789 0.789 0.033\nK 0.138 0.600 0.698\nK 0.600 0.138 0.698\nC 0.985 0.985 0.539\nO 0.129 0.129 0.791\nO 0.760 0.760 0.547\nO 0.149 0.904 0.413\nO 0.904 0.149 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2US3.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.78), 14.9\u00b0(0.15), 15.5\u00b0(0.29), 17.4\u00b0(0.21), 20.1\u00b0(0.16), 23.4\u00b0(0.1), 26.3\u00b0(0.42), 27.4\u00b0(0.31), 31.7\u00b0(1.0), 34.6\u00b0(0.18), 41.4\u00b0(0.19), 45.2\u00b0(0.35), 45.6\u00b0(0.36), 55.9\u00b0(0.06), 56.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22216", "output": "6.89 6.89 6.97\n99 99 119\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nNa 0.841 0.159 0.500\nNa 0.159 0.841 0.500\nU 0.667 0.333 -0.000\nU 0.333 0.667 0.000\nS 0.724 0.724 0.231\nS 0.923 0.569 0.770\nS 0.569 0.923 0.770\nS 0.276 0.276 0.769\nS 0.077 0.431 0.230\nS 0.431 0.077 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZn2Ag.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.13), 39.5\u00b0(1.0), 46.7\u00b0(0.06), 57.1\u00b0(0.16), 71.7\u00b0(0.32), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40223", "output": "4.56 4.56 4.56\n60 60 60\nSc 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NdInSe5.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.13), 22.8\u00b0(0.06), 24.8\u00b0(0.24), 25.6\u00b0(0.08), 28.1\u00b0(0.07), 29.0\u00b0(1.0), 31.1\u00b0(0.12), 33.9\u00b0(0.42), 34.8\u00b0(0.08), 37.2\u00b0(0.14), 40.0\u00b0(0.08), 41.4\u00b0(0.36), 44.1\u00b0(0.12), 46.3\u00b0(0.09), 47.7\u00b0(0.16), 51.2\u00b0(0.22), 62.1\u00b0(0.05), 68.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169839", "output": "4.36 9.82 13.40\n90 90 102\nBa 0.869 0.739 0.814\nBa 0.131 0.261 0.314\nBa 0.884 0.767 0.182\nBa 0.116 0.233 0.682\nNd 0.789 0.578 0.516\nNd 0.211 0.422 0.016\nIn 0.550 0.101 0.937\nIn 0.450 0.899 0.437\nSe 0.640 0.280 0.500\nSe 0.360 0.720 0.000\nSe 0.709 0.418 0.163\nSe 0.291 0.582 0.663\nSe 0.685 0.370 0.863\nSe 0.315 0.630 0.363\nSe 0.495 0.989 0.764\nSe 0.505 0.011 0.264\nSe 0.953 0.905 0.552\nSe 0.047 0.095 0.052"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCuPt6.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.13), 32.3\u00b0(0.11), 39.9\u00b0(1.0), 46.4\u00b0(0.49), 67.7\u00b0(0.31), 81.5\u00b0(0.41), 86.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106646", "output": "5.54 5.54 5.54\n60 60 60\nMn 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nPt 0.500 0.000 0.000\nPt -0.000 0.500 0.500\nPt -0.000 0.500 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.000 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3In.\nThe XRD pattern shows main peaks at: 37.5\u00b0(1.0), 38.2\u00b0(0.41), 52.9\u00b0(0.09), 55.2\u00b0(0.16), 67.1\u00b0(0.15), 68.6\u00b0(0.16), 80.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107306", "output": "2.92 2.92 9.41\n90 90 107\nNb 0.500 0.500 0.741\nNb 0.000 0.000 0.500\nNb 0.500 0.500 0.259\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCeMn2O6.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.35), 32.1\u00b0(1.0), 32.7\u00b0(0.94), 39.7\u00b0(0.24), 40.8\u00b0(0.1), 46.5\u00b0(0.59), 57.3\u00b0(0.25), 57.7\u00b0(0.42), 58.8\u00b0(0.18), 67.2\u00b0(0.16), 68.6\u00b0(0.16), 77.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107324", "output": "5.47 5.47 5.47\n61 61 61\nLa 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nMn 0.750 0.750 0.750\nMn 0.250 0.250 0.250\nO 0.066 0.934 0.500\nO 0.500 0.066 0.934\nO 0.934 0.500 0.066\nO -0.000 0.423 0.577\nO 0.577 0.000 0.423\nO 0.423 0.577 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGe2Pd2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.06), 33.4\u00b0(0.44), 34.0\u00b0(1.0), 35.3\u00b0(0.07), 41.4\u00b0(0.57), 46.2\u00b0(0.16), 49.4\u00b0(0.18), 54.2\u00b0(0.25), 59.9\u00b0(0.18), 62.5\u00b0(0.15), 70.7\u00b0(0.24), 74.6\u00b0(0.05), 89.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107006", "output": "5.95 5.95 5.95\n136 136 62\nPr 0.000 0.000 0.000\nGe 0.377 0.377 -0.000\nGe 0.623 0.623 0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3Ag.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.06), 36.5\u00b0(0.25), 40.7\u00b0(0.23), 42.0\u00b0(1.0), 55.8\u00b0(0.14), 65.7\u00b0(0.15), 75.0\u00b0(0.17), 80.2\u00b0(0.19), 81.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105885", "output": "5.69 5.69 4.43\n90 90 120\nZn 0.164 0.329 0.250\nZn 0.671 0.836 0.250\nZn 0.164 0.836 0.250\nZn 0.836 0.671 0.750\nZn 0.329 0.164 0.750\nZn 0.836 0.164 0.750\nAg 0.333 0.667 0.750\nAg 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmThZn2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.26), 35.3\u00b0(1.0), 43.6\u00b0(0.08), 50.7\u00b0(0.18), 57.2\u00b0(0.12), 63.3\u00b0(0.39), 74.6\u00b0(0.12), 80.0\u00b0(0.06), 85.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156941", "output": "5.09 5.09 5.09\n60 60 60\nTm 0.750 0.750 0.750\nTh 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V6O11F.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.92), 27.7\u00b0(0.95), 36.9\u00b0(1.0), 39.1\u00b0(0.12), 41.7\u00b0(0.19), 42.2\u00b0(0.19), 43.5\u00b0(0.06), 54.5\u00b0(0.56), 55.3\u00b0(0.58), 57.3\u00b0(0.19), 64.5\u00b0(0.09), 65.0\u00b0(0.16), 72.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111975", "output": "10.40 10.40 2.87\n90 90 143\nV 0.009 0.991 0.000\nV 0.173 0.827 0.500\nV 0.497 0.503 0.500\nV 0.661 0.339 0.000\nV 0.335 0.665 0.000\nV 0.822 0.178 0.500\nO 0.368 0.033 0.000\nO 0.400 0.600 0.500\nO 0.731 0.269 0.500\nO 0.268 0.732 0.500\nO 0.597 0.403 0.500\nO 0.295 0.297 0.000\nO 0.967 0.632 0.000\nO 0.031 0.364 0.000\nO 0.703 0.705 0.000\nO 0.070 0.930 0.500\nO 0.636 0.969 0.000\nF 0.934 0.066 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTeO.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.47), 19.8\u00b0(0.27), 23.3\u00b0(0.6), 27.3\u00b0(0.25), 28.1\u00b0(0.22), 31.5\u00b0(0.27), 33.9\u00b0(0.26), 36.9\u00b0(0.31), 40.5\u00b0(0.14), 42.7\u00b0(0.08), 44.6\u00b0(0.12), 45.2\u00b0(0.11), 47.0\u00b0(0.12), 47.7\u00b0(0.09), 49.2\u00b0(0.18), 50.0\u00b0(0.14), 51.9\u00b0(0.08), 55.6\u00b0(0.12), 60.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139454", "output": "6.35 6.35 4.76\n90 90 90\nAl 0.336 0.006 0.000\nTe -0.047 -0.067 0.000\nO 0.057 0.297 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMnGe2O6.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.13), 28.3\u00b0(0.71), 29.0\u00b0(0.21), 33.2\u00b0(1.0), 35.4\u00b0(0.1), 36.0\u00b0(0.09), 42.0\u00b0(0.13), 42.4\u00b0(0.09), 43.5\u00b0(0.06), 52.9\u00b0(0.12), 53.3\u00b0(0.1), 55.7\u00b0(0.08), 57.9\u00b0(0.1), 60.4\u00b0(0.1), 62.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173580", "output": "5.57 7.04 7.04\n83 79 79\nSr 0.250 0.190 0.810\nSr 0.750 0.810 0.190\nMn 0.250 0.593 0.407\nMn 0.750 0.407 0.593\nGe 0.218 0.121 0.316\nGe 0.782 0.879 0.684\nGe 0.282 0.684 0.879\nGe 0.718 0.316 0.121\nO 0.020 0.879 0.832\nO 0.980 0.121 0.168\nO 0.480 0.168 0.121\nO 0.520 0.832 0.879\nO 0.135 0.304 0.478\nO 0.865 0.696 0.522\nO 0.365 0.522 0.696\nO 0.635 0.478 0.304\nO 0.320 0.883 0.400\nO 0.680 0.117 0.600\nO 0.180 0.600 0.117\nO 0.820 0.400 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CdGe.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.18), 25.3\u00b0(0.18), 29.7\u00b0(1.0), 31.1\u00b0(0.54), 36.0\u00b0(0.1), 39.4\u00b0(0.05), 44.5\u00b0(0.07), 47.4\u00b0(0.38), 51.9\u00b0(0.35), 61.0\u00b0(0.12), 61.7\u00b0(0.21), 72.9\u00b0(0.23), 76.5\u00b0(0.05), 84.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64249", "output": "7.05 7.05 7.05\n60 60 60\nBa 0.122 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.122 0.626\nBa 0.626 0.626 0.122\nCd 0.250 0.250 0.250\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.06), 28.9\u00b0(0.53), 30.0\u00b0(1.0), 31.1\u00b0(0.25), 35.5\u00b0(0.39), 38.4\u00b0(0.76), 45.5\u00b0(0.22), 52.4\u00b0(0.33), 58.4\u00b0(0.17), 61.0\u00b0(0.39), 61.6\u00b0(0.14), 63.1\u00b0(0.18), 64.9\u00b0(0.05), 66.8\u00b0(0.14), 83.6\u00b0(0.13), 85.1\u00b0(0.13), 86.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78365", "output": "3.49 3.49 6.50\n74 74 59\nPb 0.091 0.091 0.728\nPb 0.909 0.909 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3SnB.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.2), 27.2\u00b0(0.32), 33.5\u00b0(1.0), 38.8\u00b0(0.57), 43.6\u00b0(0.12), 48.0\u00b0(0.13), 56.1\u00b0(0.39), 59.8\u00b0(0.07), 63.4\u00b0(0.07), 66.9\u00b0(0.41), 70.3\u00b0(0.13), 76.9\u00b0(0.08), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15895", "output": "4.64 4.64 4.64\n90 90 90\nSc 0.500 0.000 0.500\nSc 0.000 0.500 0.500\nSc 0.500 0.500 0.000\nSn 0.000 0.000 0.000\nB 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VO2F.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.37), 20.3\u00b0(0.13), 21.3\u00b0(0.73), 24.1\u00b0(0.46), 27.2\u00b0(0.2), 30.2\u00b0(0.17), 31.1\u00b0(0.67), 32.3\u00b0(0.13), 32.8\u00b0(0.07), 37.0\u00b0(0.21), 41.3\u00b0(0.08), 43.4\u00b0(0.67), 44.6\u00b0(1.0), 49.9\u00b0(0.18), 53.5\u00b0(0.05), 54.4\u00b0(0.13), 56.7\u00b0(0.09), 63.9\u00b0(0.45), 64.9\u00b0(0.32), 81.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48768", "output": "5.80 5.07 4.07\n113 90 108\nLi 0.500 -0.002 -0.001\nLi 0.167 0.668 0.334\nLi 0.833 0.333 0.667\nLi 0.333 0.333 0.667\nV 0.666 0.631 0.315\nV 0.001 0.036 0.018\nO 0.833 0.333 0.167\nO 0.333 0.333 0.167\nO 0.678 0.675 0.837\nO 0.989 0.992 0.496\nF 0.499 0.978 0.489\nF 0.168 0.688 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Mo.\nThe XRD pattern shows main peaks at: 38.5\u00b0(0.54), 42.1\u00b0(0.99), 44.8\u00b0(0.14), 45.6\u00b0(1.0), 46.4\u00b0(0.79), 48.0\u00b0(0.1), 51.1\u00b0(0.07), 53.3\u00b0(0.09), 69.7\u00b0(0.08), 72.1\u00b0(0.32), 74.6\u00b0(0.2), 78.8\u00b0(0.25), 82.5\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152302", "output": "4.68 4.68 7.59\n90 90 120\nFe 0.172 0.344 0.250\nFe 0.656 0.828 0.250\nFe 0.172 0.828 0.250\nFe 0.828 0.656 0.750\nFe 0.344 0.172 0.750\nFe 0.828 0.172 0.750\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nMo 0.333 0.667 0.569\nMo 0.667 0.333 0.069\nMo 0.667 0.333 0.431\nMo 0.333 0.667 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTe3.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.25), 16.0\u00b0(0.12), 17.3\u00b0(0.09), 18.1\u00b0(0.14), 27.6\u00b0(1.0), 29.7\u00b0(0.12), 32.2\u00b0(0.26), 35.1\u00b0(0.07), 35.6\u00b0(0.15), 36.2\u00b0(0.07), 36.8\u00b0(0.49), 38.9\u00b0(0.23), 40.2\u00b0(0.07), 41.4\u00b0(0.09), 43.4\u00b0(0.2), 55.1\u00b0(0.12), 60.9\u00b0(0.08), 68.2\u00b0(0.09), 70.1\u00b0(0.07), 77.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29569", "output": "4.17 6.09 11.22\n114 90 90\nU 0.250 0.374 0.163\nU 0.750 0.626 0.837\nTe 0.750 0.749 0.338\nTe 0.750 0.204 0.939\nTe 0.750 0.258 0.334\nTe 0.250 0.251 0.662\nTe 0.250 0.796 0.061\nTe 0.250 0.742 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH8C6O4.\nThe XRD pattern shows main peaks at: 8.6\u00b0(1.0), 17.2\u00b0(0.12), 22.4\u00b0(0.15), 23.2\u00b0(0.09), 25.5\u00b0(0.07), 26.6\u00b0(0.11), 27.0\u00b0(0.09), 28.0\u00b0(0.08), 28.9\u00b0(0.05), 32.7\u00b0(0.22), 33.5\u00b0(0.07), 34.4\u00b0(0.07), 36.6\u00b0(0.05), 40.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101955", "output": "3.61 4.22 10.38\n87 84 89\nCd 0.639 0.718 0.204\nH 0.358 0.514 0.506\nH 0.885 0.550 0.550\nH 0.358 0.970 0.613\nH 0.398 0.464 0.749\nH 0.505 0.984 0.880\nH 0.059 0.843 0.869\nH 0.873 0.982 0.649\nH 0.916 0.436 0.786\nC 0.074 0.165 0.011\nC 0.217 0.063 0.877\nC 0.166 0.294 0.763\nC 0.000 0.264 0.395\nC 0.101 0.374 0.524\nC 0.124 0.131 0.636\nO 0.159 0.978 0.108\nO 0.784 0.032 0.389\nO 0.116 0.446 0.294\nO 0.850 0.393 0.023"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrPbO3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.34), 32.7\u00b0(1.0), 40.4\u00b0(0.25), 47.0\u00b0(0.26), 52.9\u00b0(0.18), 58.4\u00b0(0.4), 68.6\u00b0(0.17), 73.4\u00b0(0.1), 78.1\u00b0(0.17), 82.7\u00b0(0.1), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8618", "output": "3.87 3.87 3.87\n90 90 90\nCr 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeMoRu2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.2), 25.9\u00b0(0.07), 32.7\u00b0(0.1), 35.3\u00b0(0.32), 39.3\u00b0(0.13), 42.2\u00b0(1.0), 46.9\u00b0(0.41), 53.3\u00b0(0.08), 62.8\u00b0(0.14), 68.5\u00b0(0.12), 73.7\u00b0(0.13), 77.8\u00b0(0.11), 79.4\u00b0(0.06), 81.9\u00b0(0.07), 83.8\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70861", "output": "2.74 2.74 6.87\n90 90 90\nBe 0.000 0.000 0.480\nMo 0.500 0.500 0.720\nRu 0.000 0.000 0.019\nRu 0.500 0.500 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Li.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.25), 20.7\u00b0(0.21), 25.5\u00b0(1.0), 29.5\u00b0(0.54), 33.0\u00b0(0.11), 36.3\u00b0(0.09), 42.2\u00b0(0.36), 44.9\u00b0(0.06), 49.9\u00b0(0.44), 52.3\u00b0(0.12), 61.2\u00b0(0.05), 67.3\u00b0(0.15), 69.3\u00b0(0.14), 77.1\u00b0(0.1), 82.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105179", "output": "6.06 6.06 6.06\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nLi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgRhPb.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.9), 27.9\u00b0(0.16), 39.9\u00b0(1.0), 47.2\u00b0(0.5), 49.4\u00b0(0.05), 57.7\u00b0(0.16), 63.5\u00b0(0.21), 65.3\u00b0(0.06), 72.5\u00b0(0.36), 77.7\u00b0(0.16), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180168", "output": "4.52 4.52 4.52\n60 60 60\nMg 0.750 0.750 0.750\nRh 0.000 0.000 -0.000\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2In.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.57), 24.8\u00b0(1.0), 31.0\u00b0(0.6), 39.3\u00b0(0.78), 42.3\u00b0(0.24), 44.4\u00b0(0.3), 48.3\u00b0(0.11), 50.9\u00b0(0.29), 51.5\u00b0(0.24), 58.5\u00b0(0.17), 63.0\u00b0(0.15), 64.6\u00b0(0.09), 67.7\u00b0(0.16), 69.8\u00b0(0.1), 73.4\u00b0(0.09), 78.4\u00b0(0.2), 83.2\u00b0(0.06), 84.1\u00b0(0.09), 84.6\u00b0(0.08), 87.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64296", "output": "4.74 4.74 4.74\n129 129 74\nMg 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nIn 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BBr.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.07), 23.5\u00b0(0.28), 31.6\u00b0(1.0), 35.6\u00b0(0.12), 37.9\u00b0(0.16), 41.9\u00b0(0.25), 46.8\u00b0(0.1), 48.6\u00b0(0.17), 56.1\u00b0(0.13), 57.4\u00b0(0.16), 60.7\u00b0(0.09), 66.0\u00b0(0.07), 70.0\u00b0(0.17), 72.4\u00b0(0.06), 77.0\u00b0(0.07), 88.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114472", "output": "3.05 3.05 7.56\n90 90 90\nB 0.000 0.000 -0.042\nB 0.500 0.500 0.042\nBr 0.000 0.000 0.704\nBr 0.500 0.500 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoO3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 21.0\u00b0(0.2), 22.0\u00b0(0.31), 24.5\u00b0(0.25), 28.5\u00b0(0.14), 33.3\u00b0(0.08), 37.3\u00b0(0.31), 45.3\u00b0(0.65), 49.4\u00b0(0.08), 59.8\u00b0(0.09), 65.4\u00b0(0.15), 66.2\u00b0(0.22), 83.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121678", "output": "4.89 4.89 4.96\n80 80 119\nLi 0.167 0.833 0.500\nLi 0.667 0.333 -0.000\nLi 0.828 0.172 0.500\nLi 0.505 0.495 0.500\nCo 0.334 0.666 0.000\nCo -0.000 0.000 -0.000\nO 0.948 0.615 0.228\nO 0.385 0.052 0.772\nO 0.591 0.899 0.224\nO 0.232 0.258 0.224\nO 0.101 0.409 0.776\nO 0.742 0.768 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnOs.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.3), 37.6\u00b0(0.37), 41.7\u00b0(0.25), 43.2\u00b0(1.0), 57.4\u00b0(0.23), 67.9\u00b0(0.16), 71.8\u00b0(0.07), 77.2\u00b0(0.2), 83.0\u00b0(0.2), 84.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107237", "output": "2.76 2.76 4.33\n90 90 120\nZn 0.000 0.000 0.000\nOs 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCoGe.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.45), 27.0\u00b0(0.15), 34.9\u00b0(1.0), 36.9\u00b0(0.5), 40.8\u00b0(0.29), 46.1\u00b0(0.31), 49.6\u00b0(0.06), 50.6\u00b0(0.15), 53.0\u00b0(0.08), 56.2\u00b0(0.3), 56.9\u00b0(0.1), 61.8\u00b0(0.07), 67.0\u00b0(0.12), 70.5\u00b0(0.14), 70.9\u00b0(0.16), 76.8\u00b0(0.09), 78.0\u00b0(0.07), 80.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93339", "output": "3.97 3.97 7.21\n90 90 112\nU 0.000 0.000 0.500\nU 0.000 0.000 0.000\nCo 0.725 0.275 0.750\nCo 0.275 0.725 0.250\nGe 0.361 0.639 0.750\nGe 0.639 0.361 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCr4CdSe8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.1), 23.4\u00b0(0.28), 27.5\u00b0(0.44), 28.8\u00b0(0.48), 33.4\u00b0(0.59), 43.8\u00b0(0.45), 47.9\u00b0(1.0), 59.6\u00b0(0.13), 70.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145385", "output": "7.60 7.60 7.60\n60 60 60\nMn 0.500 0.500 0.500\nCr 0.624 0.125 0.125\nCr 0.125 0.624 0.125\nCr 0.125 0.125 0.624\nCr 0.125 0.125 0.125\nCd 0.750 0.750 0.750\nSe 0.330 0.890 0.890\nSe 0.890 0.330 0.890\nSe 0.890 0.890 0.330\nSe 0.890 0.890 0.890\nSe 0.906 0.365 0.365\nSe 0.365 0.906 0.365\nSe 0.365 0.365 0.906\nSe 0.365 0.365 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaO.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 31.6\u00b0(0.37), 45.4\u00b0(0.42), 53.8\u00b0(0.41), 56.4\u00b0(0.08), 66.1\u00b0(0.08), 72.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139286", "output": "3.99 4.00 4.01\n59 90 119\nLa -0.027 0.004 0.061\nO 0.727 0.509 0.809"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNb2.\nThe XRD pattern shows main peaks at: 11.5\u00b0(1.0), 23.2\u00b0(0.17), 35.1\u00b0(0.61), 36.2\u00b0(0.6), 36.9\u00b0(0.32), 37.3\u00b0(0.59), 39.2\u00b0(0.47), 40.2\u00b0(0.27), 41.4\u00b0(0.29), 46.5\u00b0(0.34), 48.4\u00b0(0.12), 55.1\u00b0(0.11), 57.4\u00b0(0.18), 61.5\u00b0(0.17), 63.1\u00b0(0.12), 65.9\u00b0(0.11), 68.1\u00b0(0.16), 78.9\u00b0(0.1), 79.6\u00b0(0.11), 81.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78524", "output": "3.04 3.04 7.95\n76 76 53\nMg 0.000 0.000 0.000\nNb 0.172 0.172 0.335\nNb 0.828 0.828 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlNi2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.45), 29.4\u00b0(0.05), 42.0\u00b0(1.0), 49.7\u00b0(0.25), 60.9\u00b0(0.16), 76.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15634", "output": "4.30 4.30 4.30\n59 60 60\nHf 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMgHg2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.1), 24.3\u00b0(0.19), 34.6\u00b0(1.0), 40.8\u00b0(0.05), 42.7\u00b0(0.06), 49.7\u00b0(0.18), 56.1\u00b0(0.09), 62.0\u00b0(0.37), 73.0\u00b0(0.11), 83.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42028", "output": "5.19 5.19 5.19\n60 60 60\nPr 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdAuSO.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.66), 19.7\u00b0(0.6), 23.9\u00b0(0.26), 29.5\u00b0(0.82), 29.8\u00b0(0.56), 30.9\u00b0(0.91), 32.4\u00b0(1.0), 36.9\u00b0(0.71), 43.5\u00b0(0.47), 45.4\u00b0(0.92), 48.8\u00b0(0.35), 51.4\u00b0(0.39), 54.1\u00b0(0.26), 60.6\u00b0(0.22), 61.2\u00b0(0.39), 64.3\u00b0(0.16), 72.4\u00b0(0.16), 74.0\u00b0(0.18), 80.7\u00b0(0.16), 86.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159956", "output": "4.10 4.10 9.00\n90 90 89\nNd 0.122 0.378 0.131\nNd 0.622 0.878 0.869\nAu 0.873 0.127 0.500\nAu 0.373 0.627 0.500\nS 0.623 0.877 0.289\nS 0.123 0.377 0.711\nO 0.622 0.378 0.000\nO 0.122 0.878 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2PdRh.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.25), 30.1\u00b0(0.42), 41.6\u00b0(1.0), 43.1\u00b0(0.42), 52.2\u00b0(0.19), 57.8\u00b0(0.09), 62.7\u00b0(0.14), 66.5\u00b0(0.09), 70.0\u00b0(0.07), 71.1\u00b0(0.07), 74.8\u00b0(0.16), 78.0\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190888", "output": "2.96 2.96 6.38\n90 90 90\nRh 0.500 0.500 -0.000\nAl -0.000 0.000 0.759\nAl 0.000 -0.000 0.241\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgIr3.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 46.1\u00b0(0.49), 67.2\u00b0(0.32), 80.9\u00b0(0.37), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129194", "output": "3.94 3.94 3.94\n90 90 90\nAg 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoPO4.\nThe XRD pattern shows main peaks at: 20.5\u00b0(1.0), 21.1\u00b0(0.35), 22.4\u00b0(0.29), 23.5\u00b0(0.42), 28.3\u00b0(0.08), 29.6\u00b0(0.23), 35.5\u00b0(0.21), 36.4\u00b0(0.2), 37.8\u00b0(0.11), 38.5\u00b0(0.19), 40.1\u00b0(0.07), 41.7\u00b0(0.12), 43.0\u00b0(0.07), 44.4\u00b0(0.06), 47.2\u00b0(0.13), 48.1\u00b0(0.06), 54.0\u00b0(0.06), 57.5\u00b0(0.06), 67.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45849", "output": "4.91 5.06 8.68\n86 91 121\nLi -0.119 0.950 0.686\nLi 0.119 0.069 0.186\nCo 0.409 0.692 0.355\nCo 0.591 0.283 0.855\nP 0.277 0.639 0.724\nP 0.723 0.363 0.224\nO -0.054 0.609 0.725\nO 0.453 0.786 0.568\nO 0.510 0.863 0.844\nO 0.228 0.313 0.759\nO 0.490 0.352 0.344\nO 0.547 0.333 0.068\nO 0.772 0.085 0.259\nO 0.054 0.663 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O4F2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 36.3\u00b0(0.27), 39.2\u00b0(0.06), 41.2\u00b0(0.08), 54.5\u00b0(0.24), 56.9\u00b0(0.13), 62.8\u00b0(0.09), 68.7\u00b0(0.06), 69.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42970", "output": "4.56 5.50 7.45\n85 89 90\nMn 0.500 0.500 -0.000\nMn 0.538 0.842 0.660\nMn 0.462 0.158 0.340\nMn 0.008 0.326 0.688\nMn 0.992 0.674 0.312\nMn 0.000 0.000 0.000\nO 0.197 0.294 0.906\nO 0.196 0.954 0.224\nO 0.305 0.457 0.230\nO 0.302 0.127 0.569\nO 0.695 0.543 0.770\nO 0.803 0.706 0.094\nO 0.804 0.046 0.776\nO 0.698 0.873 0.431\nF 0.297 0.803 0.883\nF 0.805 0.371 0.439\nF 0.703 0.197 0.117\nF 0.195 0.629 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFePHO5.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.34), 18.6\u00b0(0.34), 19.0\u00b0(0.59), 22.7\u00b0(0.29), 26.0\u00b0(0.21), 26.9\u00b0(0.63), 27.7\u00b0(1.0), 29.7\u00b0(0.68), 35.3\u00b0(0.26), 36.9\u00b0(0.41), 37.3\u00b0(0.15), 38.6\u00b0(0.15), 42.3\u00b0(0.16), 46.3\u00b0(0.16), 47.3\u00b0(0.18), 50.8\u00b0(0.15), 56.4\u00b0(0.21), 57.3\u00b0(0.2), 62.1\u00b0(0.15), 66.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142870", "output": "5.14 5.24 7.22\n105 109 98\nLi 0.744 0.386 0.818\nLi 0.256 0.614 0.182\nFe -0.000 0.000 0.500\nFe 0.000 0.000 0.000\nP 0.688 0.371 0.235\nP 0.312 0.629 0.765\nH 0.352 0.084 0.364\nH 0.648 0.916 0.636\nO 0.690 0.674 0.340\nO 0.625 0.754 0.925\nO 0.108 0.644 0.881\nO 0.892 0.356 0.119\nO 0.844 0.038 0.711\nO 0.310 0.326 0.660\nO 0.750 0.220 0.397\nO 0.250 0.780 0.603\nO 0.375 0.246 0.075\nO 0.156 0.962 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2La2MgTi3O12.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.09), 22.6\u00b0(0.19), 32.1\u00b0(1.0), 39.6\u00b0(0.25), 46.1\u00b0(0.31), 57.3\u00b0(0.4), 67.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146685", "output": "5.57 5.58 7.86\n89 89 89\nSr 0.483 0.502 0.245\nSr 0.016 0.003 0.756\nLa 0.970 0.990 0.237\nLa 0.517 0.497 0.763\nMg 0.497 0.999 0.999\nTi 0.995 0.498 0.501\nTi 0.491 -0.001 0.499\nTi 0.001 0.499 0.000\nO 0.520 0.053 0.260\nO 0.007 0.431 0.254\nO 0.736 0.722 0.027\nO 0.223 0.778 0.463\nO 0.279 0.279 0.534\nO 0.738 0.732 0.469\nO 0.274 0.287 0.968\nO 0.771 0.238 0.534\nO -0.002 0.555 0.746\nO 0.214 0.772 0.035\nO 0.778 0.238 0.970\nO 0.494 0.928 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CsPa3.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 37.6\u00b0(0.47), 54.2\u00b0(0.34), 64.5\u00b0(0.43), 67.8\u00b0(0.12), 80.1\u00b0(0.05), 89.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125676", "output": "4.79 4.79 4.79\n90 90 90\nCs 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlVNi.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.58), 31.4\u00b0(0.13), 45.0\u00b0(1.0), 53.3\u00b0(0.23), 65.5\u00b0(0.15), 72.2\u00b0(0.07), 83.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78743", "output": "4.03 4.03 4.03\n59 59 59\nAl -0.000 0.000 1.000\nV 0.250 0.250 0.250\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiAu3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.12), 31.5\u00b0(0.1), 38.8\u00b0(1.0), 45.1\u00b0(0.49), 50.8\u00b0(0.06), 65.7\u00b0(0.32), 79.0\u00b0(0.39), 83.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126913", "output": "4.02 4.02 4.02\n90 90 90\nNi 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdF3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.16), 25.8\u00b0(1.0), 29.5\u00b0(0.37), 33.0\u00b0(0.72), 34.6\u00b0(0.28), 35.7\u00b0(0.15), 36.0\u00b0(0.32), 37.1\u00b0(0.15), 38.0\u00b0(0.12), 43.0\u00b0(0.14), 47.2\u00b0(0.15), 48.0\u00b0(0.34), 50.1\u00b0(0.2), 53.0\u00b0(0.24), 54.6\u00b0(0.3), 56.0\u00b0(0.12), 66.8\u00b0(0.09), 68.1\u00b0(0.08), 69.3\u00b0(0.08), 71.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115829", "output": "3.97 3.97 5.26\n78 78 99\nTi 0.721 0.721 0.218\nCd 0.211 0.211 0.725\nF 0.189 0.757 0.292\nF 0.613 0.613 0.913\nF 0.757 0.189 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Ge.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 26.8\u00b0(0.43), 27.5\u00b0(0.19), 28.2\u00b0(0.91), 31.1\u00b0(0.51), 33.1\u00b0(0.76), 33.9\u00b0(0.14), 35.3\u00b0(0.12), 36.5\u00b0(0.16), 37.9\u00b0(0.11), 43.5\u00b0(0.11), 44.1\u00b0(0.13), 47.5\u00b0(0.17), 48.1\u00b0(0.11), 50.1\u00b0(0.14), 51.3\u00b0(0.25), 55.1\u00b0(0.13), 56.2\u00b0(0.11), 57.9\u00b0(0.22), 72.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11154", "output": "5.42 8.43 10.17\n90 90 90\nBa 0.750 0.353 0.084\nBa 0.250 0.647 0.916\nBa 0.750 0.853 0.416\nBa 0.250 0.147 0.584\nBa 0.250 0.020 0.173\nBa 0.750 0.980 0.827\nBa 0.250 0.520 0.327\nBa 0.750 0.480 0.673\nGe 0.250 0.748 0.601\nGe 0.750 0.252 0.399\nGe 0.250 0.248 0.899\nGe 0.750 0.752 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnO2.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.37), 19.8\u00b0(1.0), 21.6\u00b0(0.33), 25.4\u00b0(0.13), 26.6\u00b0(0.23), 29.6\u00b0(0.48), 29.8\u00b0(0.43), 32.2\u00b0(0.43), 33.8\u00b0(0.8), 36.8\u00b0(0.12), 37.3\u00b0(0.18), 38.6\u00b0(0.22), 41.9\u00b0(0.19), 42.7\u00b0(0.18), 43.3\u00b0(0.13), 43.7\u00b0(0.27), 48.9\u00b0(0.15), 52.3\u00b0(0.13), 56.6\u00b0(0.18), 61.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30656", "output": "3.33 9.33 8.87\n75 70 89\nMg 0.402 0.006 0.351\nMg 0.594 0.974 0.677\nMg 0.203 0.779 0.123\nMg 0.793 0.201 0.905\nSn 0.350 0.291 0.580\nSn 0.026 0.315 0.205\nSn 0.970 0.665 0.823\nSn 0.646 0.689 0.449\nO 0.212 0.844 0.588\nO 0.384 0.305 0.811\nO 0.612 0.675 0.217\nO 0.784 0.136 0.440\nO 0.026 0.081 0.741\nO 0.578 0.186 0.144\nO 0.970 0.899 0.287\nO 0.418 0.794 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3AsF6.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 33.2\u00b0(0.06), 38.5\u00b0(0.42), 47.7\u00b0(0.36), 55.6\u00b0(0.26), 62.9\u00b0(0.2), 69.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99731", "output": "6.61 6.61 6.61\n60 59 59\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nF 0.779 0.221 0.221\nF 0.221 0.221 0.779\nF 0.221 0.779 0.779\nF 0.221 0.779 0.221\nF 0.779 0.221 0.779\nF 0.779 0.779 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMg2Hg2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 26.5\u00b0(0.65), 28.6\u00b0(0.63), 30.2\u00b0(0.09), 37.8\u00b0(0.42), 39.4\u00b0(0.49), 40.9\u00b0(0.37), 43.1\u00b0(0.31), 48.1\u00b0(0.41), 54.5\u00b0(0.14), 56.9\u00b0(0.28), 61.6\u00b0(0.13), 62.7\u00b0(0.13), 66.2\u00b0(0.09), 69.3\u00b0(0.18), 71.9\u00b0(0.07), 72.6\u00b0(0.12), 75.6\u00b0(0.08), 82.7\u00b0(0.09), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158245", "output": "7.08 7.08 7.08\n140 140 56\nK 0.000 0.000 0.000\nMg 0.750 0.250 0.500\nMg 0.250 0.750 0.500\nHg 0.380 0.380 0.000\nHg 0.620 0.620 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSO4.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 25.6\u00b0(0.06), 28.2\u00b0(0.09), 38.4\u00b0(0.33), 47.2\u00b0(0.1), 61.1\u00b0(0.11), 68.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21536", "output": "4.48 4.48 4.71\n118 118 90\nBe 0.250 0.750 0.500\nS 0.000 0.000 0.000\nO 0.260 0.352 0.239\nO 0.114 0.740 0.761\nO 0.648 0.021 0.761\nO 0.979 0.886 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3Pd.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.1), 35.4\u00b0(0.09), 43.7\u00b0(1.0), 50.9\u00b0(0.45), 74.9\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18702", "output": "3.59 3.59 3.59\n90 90 90\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.500 0.000 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSn2.\nThe XRD pattern shows main peaks at: 29.6\u00b0(0.08), 32.7\u00b0(1.0), 33.3\u00b0(0.17), 34.2\u00b0(0.06), 39.8\u00b0(0.16), 40.3\u00b0(0.14), 44.2\u00b0(0.05), 52.8\u00b0(0.1), 53.3\u00b0(0.1), 57.9\u00b0(0.11), 59.1\u00b0(0.07), 60.9\u00b0(0.07), 67.7\u00b0(0.13), 68.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170915", "output": "4.47 4.53 8.38\n90 105 90\nSm 0.145 -0.000 0.289\nSm 0.855 0.000 0.711\nSn 0.500 -0.000 0.000\nSn 0.000 0.500 0.000\nSn 0.314 0.500 0.628\nSn 0.686 0.500 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NdCu3Pb2O8.\nThe XRD pattern shows main peaks at: 5.5\u00b0(0.06), 11.1\u00b0(0.08), 23.8\u00b0(0.26), 27.9\u00b0(0.1), 32.3\u00b0(1.0), 32.9\u00b0(0.69), 43.6\u00b0(0.19), 47.2\u00b0(0.32), 53.5\u00b0(0.07), 55.7\u00b0(0.07), 58.3\u00b0(0.37), 69.0\u00b0(0.09), 78.6\u00b0(0.1), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154370", "output": "3.85 3.85 16.00\n90 90 90\nSr 0.000 0.000 0.777\nSr 0.000 0.000 0.223\nNd 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.500 0.891\nCu 0.500 0.500 0.109\nPb 0.500 0.500 0.612\nPb 0.500 0.500 0.388\nO 0.500 0.500 0.748\nO 0.500 0.500 0.252\nO 0.000 0.000 0.616\nO 0.000 0.000 0.384\nO 0.500 -0.000 0.903\nO 0.000 0.500 0.097\nO 0.500 -0.000 0.097\nO 0.000 0.500 0.903"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.06), 28.8\u00b0(1.0), 41.1\u00b0(0.76), 43.9\u00b0(0.08), 48.6\u00b0(0.68), 55.3\u00b0(0.45), 59.6\u00b0(0.18), 63.5\u00b0(0.27), 73.2\u00b0(0.29), 82.0\u00b0(0.12), 89.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138720", "output": "2.35 2.35 6.19\n90 90 90\nBe 0.000 0.000 0.154\nBe 0.500 0.500 0.846\nF 0.000 0.000 0.700\nF 0.500 0.500 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaH2O2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 29.8\u00b0(0.32), 30.9\u00b0(0.2), 35.3\u00b0(0.16), 35.8\u00b0(0.81), 37.0\u00b0(0.06), 38.7\u00b0(0.06), 49.1\u00b0(0.2), 49.9\u00b0(0.26), 51.1\u00b0(0.08), 52.1\u00b0(0.14), 54.2\u00b0(0.25), 56.0\u00b0(0.11), 57.5\u00b0(0.1), 58.5\u00b0(0.11), 65.0\u00b0(0.12), 67.5\u00b0(0.11), 68.4\u00b0(0.08), 69.5\u00b0(0.07), 74.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184012", "output": "3.39 3.39 4.66\n91 91 62\nGa -0.000 -0.000 0.000\nH 0.330 0.330 0.561\nH 0.670 0.670 0.439\nO 0.342 0.342 0.772\nO 0.658 0.658 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Se.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.58), 25.0\u00b0(1.0), 30.4\u00b0(0.43), 34.2\u00b0(0.24), 35.7\u00b0(0.71), 39.8\u00b0(0.25), 42.9\u00b0(0.8), 50.3\u00b0(0.34), 51.4\u00b0(0.24), 54.5\u00b0(0.11), 58.0\u00b0(0.21), 58.9\u00b0(0.09), 60.9\u00b0(0.12), 63.2\u00b0(0.16), 69.1\u00b0(0.37), 77.7\u00b0(0.1), 82.0\u00b0(0.08), 83.2\u00b0(0.1), 85.7\u00b0(0.07), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71600", "output": "3.56 3.56 5.24\n90 90 90\nNa 0.500 0.500 0.500\nBe 0.000 0.000 0.207\nBe 0.000 0.000 0.793\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScPt3.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.19), 31.6\u00b0(0.16), 38.9\u00b0(1.0), 45.3\u00b0(0.53), 51.0\u00b0(0.09), 56.3\u00b0(0.06), 66.0\u00b0(0.34), 79.3\u00b0(0.4), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14738", "output": "4.01 4.01 4.01\n90 90 90\nSc 0.000 0.000 0.000\nPt 0.500 0.500 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2InRh.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.22), 37.6\u00b0(1.0), 46.5\u00b0(0.07), 54.2\u00b0(0.17), 61.2\u00b0(0.09), 67.8\u00b0(0.32), 80.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181563", "output": "4.79 4.79 4.79\n60 60 60\nSc 0.750 0.750 0.750\nSc 0.250 0.250 0.250\nIn 0.500 0.500 0.500\nRh -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVOF4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.95), 23.7\u00b0(0.19), 25.6\u00b0(1.0), 26.5\u00b0(0.68), 30.4\u00b0(0.17), 40.8\u00b0(0.07), 42.6\u00b0(0.31), 44.4\u00b0(0.16), 45.5\u00b0(0.08), 46.3\u00b0(0.3), 49.6\u00b0(0.09), 54.7\u00b0(0.3), 57.1\u00b0(0.06), 61.3\u00b0(0.12), 73.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42732", "output": "4.08 9.51 5.16\n90 113 90\nLi 0.745 0.509 0.988\nLi 0.255 0.009 0.012\nV 0.849 0.259 0.499\nV 0.151 0.759 0.501\nO 0.757 0.759 0.501\nO 0.243 0.259 0.499\nF 0.628 0.123 0.237\nF 0.624 0.390 0.226\nF 0.897 0.127 0.772\nF 0.890 0.394 0.762\nF 0.110 0.894 0.238\nF 0.103 0.627 0.228\nF 0.376 0.890 0.774\nF 0.372 0.623 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr5Bi3.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.22), 18.3\u00b0(0.17), 21.8\u00b0(0.54), 23.8\u00b0(0.46), 28.1\u00b0(0.13), 30.2\u00b0(0.86), 30.5\u00b0(1.0), 31.9\u00b0(0.71), 39.0\u00b0(0.16), 40.5\u00b0(0.45), 44.5\u00b0(0.15), 46.3\u00b0(0.34), 48.7\u00b0(0.16), 53.4\u00b0(0.14), 53.8\u00b0(0.2), 54.5\u00b0(0.07), 59.4\u00b0(0.27), 60.3\u00b0(0.26), 76.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34926", "output": "9.72 9.72 7.48\n90 90 120\nSr 0.333 0.667 0.000\nSr 0.667 0.333 0.500\nSr 0.667 0.333 0.000\nSr 0.333 0.667 0.500\nSr 0.748 -0.000 0.250\nSr 0.748 0.748 0.750\nSr 0.000 0.252 0.750\nSr -0.000 0.748 0.250\nSr 0.252 0.252 0.250\nSr 0.252 0.000 0.750\nBi 0.390 -0.000 0.250\nBi 0.390 0.390 0.750\nBi 0.000 0.610 0.750\nBi -0.000 0.390 0.250\nBi 0.610 0.610 0.250\nBi 0.610 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y5Ga3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.2), 29.9\u00b0(0.2), 32.0\u00b0(0.31), 34.5\u00b0(0.86), 34.8\u00b0(1.0), 36.4\u00b0(0.38), 46.3\u00b0(0.12), 51.0\u00b0(0.17), 53.3\u00b0(0.28), 55.9\u00b0(0.09), 56.3\u00b0(0.12), 57.1\u00b0(0.17), 68.9\u00b0(0.11), 69.7\u00b0(0.15), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153437", "output": "8.56 8.56 6.54\n90 90 120\nY 0.333 0.667 0.000\nY 0.667 0.333 0.500\nY 0.667 0.333 0.000\nY 0.333 0.667 0.500\nY 0.243 -0.000 0.250\nY -0.000 0.243 0.250\nY 0.757 0.757 0.250\nY 0.757 0.000 0.750\nY 0.000 0.757 0.750\nY 0.243 0.243 0.750\nGa 0.599 0.000 0.250\nGa 0.000 0.599 0.250\nGa 0.401 0.401 0.250\nGa 0.401 -0.000 0.750\nGa -0.000 0.401 0.750\nGa 0.599 0.599 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl4V2O7.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.24), 28.8\u00b0(1.0), 29.8\u00b0(0.87), 34.5\u00b0(0.09), 37.9\u00b0(0.13), 41.9\u00b0(0.43), 50.3\u00b0(0.26), 52.2\u00b0(0.4), 52.8\u00b0(0.17), 59.6\u00b0(0.12), 61.8\u00b0(0.13), 68.0\u00b0(0.22), 69.6\u00b0(0.18), 83.7\u00b0(0.11), 85.1\u00b0(0.1), 85.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25946", "output": "6.00 6.00 7.74\n90 90 120\nTl 0.667 0.333 0.919\nTl 0.333 0.667 0.081\nTl 0.333 0.667 0.586\nTl 0.667 0.333 0.414\nV 0.000 0.000 0.265\nV 0.000 0.000 0.735\nO 0.687 0.843 0.804\nO 0.157 0.313 0.804\nO 0.157 0.843 0.804\nO 0.843 0.157 0.196\nO 0.843 0.687 0.196\nO 0.313 0.157 0.196\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc.\nThe XRD pattern shows main peaks at: 31.4\u00b0(0.25), 35.2\u00b0(0.24), 36.1\u00b0(1.0), 47.9\u00b0(0.12), 55.9\u00b0(0.16), 63.7\u00b0(0.16), 67.8\u00b0(0.16), 68.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14810", "output": "3.29 3.29 5.10\n90 90 120\nSc 0.333 0.667 0.250\nSc 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2Br9.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.08), 16.6\u00b0(1.0), 29.0\u00b0(0.38), 30.6\u00b0(0.07), 33.6\u00b0(0.63), 37.7\u00b0(0.43), 48.3\u00b0(0.45), 51.4\u00b0(0.08), 57.3\u00b0(0.07), 60.2\u00b0(0.12), 70.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141181", "output": "7.53 7.53 9.24\n90 90 120\nSb 0.333 0.667 0.195\nSb 0.667 0.333 0.805\nBr -0.000 0.500 0.000\nBr 0.500 0.000 0.000\nBr 0.500 0.500 0.000\nBr 0.165 0.835 0.337\nBr 0.669 0.835 0.337\nBr 0.165 0.331 0.337\nBr 0.835 0.165 0.663\nBr 0.331 0.165 0.663\nBr 0.835 0.669 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2HoSbO6.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 42.7\u00b0(0.27), 52.9\u00b0(0.4), 61.9\u00b0(0.18), 70.2\u00b0(0.18), 78.1\u00b0(0.06), 85.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9997", "output": "5.99 5.99 5.99\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nHo 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nO 0.262 0.738 0.738\nO 0.262 0.738 0.262\nO 0.738 0.262 0.738\nO 0.262 0.262 0.738\nO 0.738 0.262 0.262\nO 0.738 0.738 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBe4Rh.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 27.9\u00b0(0.07), 39.9\u00b0(0.78), 47.1\u00b0(0.63), 57.6\u00b0(0.12), 63.4\u00b0(0.17), 72.4\u00b0(0.27), 77.5\u00b0(0.17), 85.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190898", "output": "4.52 4.52 4.52\n60 60 60\nRh -0.000 -0.000 -0.000\nHf 0.250 0.250 0.250\nBe 0.625 0.625 0.125\nBe 0.625 0.125 0.625\nBe 0.625 0.625 0.625\nBe 0.125 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPbO3.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.3), 27.2\u00b0(0.19), 28.8\u00b0(1.0), 34.5\u00b0(0.09), 35.8\u00b0(0.08), 40.0\u00b0(0.16), 42.4\u00b0(0.11), 43.9\u00b0(0.12), 45.5\u00b0(0.13), 47.2\u00b0(0.07), 49.0\u00b0(0.12), 51.1\u00b0(0.26), 52.1\u00b0(0.09), 59.7\u00b0(0.13), 60.4\u00b0(0.06), 62.7\u00b0(0.09), 68.3\u00b0(0.07), 69.4\u00b0(0.07), 82.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115299", "output": "4.26 4.51 4.51\n86 90 90\nY 0.500 0.493 0.493\nPb 0.000 0.091 0.091\nO 0.500 0.977 0.404\nO 0.500 0.404 0.977\nO 0.000 0.428 0.428"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Bi.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.35), 31.4\u00b0(0.3), 38.7\u00b0(1.0), 45.0\u00b0(0.49), 50.7\u00b0(0.18), 55.9\u00b0(0.12), 65.6\u00b0(0.33), 70.1\u00b0(0.09), 74.5\u00b0(0.06), 78.9\u00b0(0.36), 83.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126957", "output": "4.03 4.03 4.03\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl3B4O12.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.77), 19.0\u00b0(0.5), 25.3\u00b0(0.55), 27.0\u00b0(0.26), 31.8\u00b0(0.4), 33.3\u00b0(1.0), 38.6\u00b0(0.59), 42.2\u00b0(0.31), 46.7\u00b0(0.14), 47.8\u00b0(0.06), 50.9\u00b0(0.05), 54.8\u00b0(0.25), 55.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121994", "output": "5.90 5.90 5.90\n104 104 104\nEr 0.000 0.000 0.000\nAl -0.000 0.445 0.555\nAl 0.445 0.555 -0.000\nAl 0.555 0.000 0.445\nB 0.500 0.500 0.500\nB 0.500 0.056 0.944\nB 0.056 0.944 0.500\nB 0.944 0.500 0.056\nO 0.370 0.219 0.971\nO 0.781 0.630 0.029\nO 0.029 0.781 0.630\nO 0.630 0.029 0.781\nO 0.092 0.500 0.908\nO 0.649 0.351 0.500\nO 0.500 0.908 0.092\nO 0.351 0.500 0.649\nO 0.971 0.370 0.219\nO 0.500 0.649 0.351\nO 0.908 0.092 0.500\nO 0.219 0.971 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AsAuI6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.94), 26.6\u00b0(0.54), 30.9\u00b0(1.0), 34.6\u00b0(0.54), 44.2\u00b0(0.82), 47.0\u00b0(0.11), 52.3\u00b0(0.11), 54.9\u00b0(0.27), 64.3\u00b0(0.13), 73.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109853", "output": "8.20 8.20 8.20\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAs 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nI 0.751 0.249 0.249\nI 0.249 0.249 0.751\nI 0.249 0.751 0.751\nI 0.249 0.751 0.249\nI 0.751 0.249 0.751\nI 0.751 0.751 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaO3.\nThe XRD pattern shows main peaks at: 21.1\u00b0(1.0), 24.8\u00b0(0.79), 26.8\u00b0(0.47), 27.1\u00b0(0.45), 29.7\u00b0(0.5), 30.3\u00b0(0.5), 32.0\u00b0(0.38), 33.5\u00b0(0.38), 38.0\u00b0(0.37), 38.9\u00b0(0.3), 42.9\u00b0(0.3), 44.7\u00b0(0.35), 45.3\u00b0(0.25), 46.5\u00b0(0.18), 47.6\u00b0(0.39), 48.8\u00b0(0.15), 49.1\u00b0(0.11), 54.2\u00b0(0.18), 54.6\u00b0(0.19), 56.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139293", "output": "4.38 4.08 3.88\n118 74 99\nLa 0.352 0.654 0.381\nO -0.070 0.890 0.143\nO 0.798 0.886 0.857\nO 0.367 0.296 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CrRe.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.38), 30.0\u00b0(0.22), 42.9\u00b0(1.0), 50.8\u00b0(0.2), 53.2\u00b0(0.06), 62.3\u00b0(0.16), 68.6\u00b0(0.08), 70.7\u00b0(0.08), 78.6\u00b0(0.29), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79945", "output": "4.21 4.21 4.21\n60 60 60\nV 0.500 0.500 0.500\nV 0.000 0.000 0.000\nCr 0.250 0.250 0.250\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2P.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.09), 26.0\u00b0(0.42), 27.4\u00b0(1.0), 36.7\u00b0(0.35), 38.1\u00b0(0.29), 46.4\u00b0(0.33), 52.2\u00b0(0.11), 56.5\u00b0(0.1), 59.2\u00b0(0.07), 60.0\u00b0(0.3), 63.2\u00b0(0.06), 66.5\u00b0(0.1), 67.2\u00b0(0.22), 69.3\u00b0(0.1), 80.6\u00b0(0.06), 86.4\u00b0(0.05), 87.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137833", "output": "3.50 3.26 3.43\n90 90 90\nB -0.033 0.000 0.740\nB -0.033 0.000 0.260\nP 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBi2O4.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.14), 16.6\u00b0(0.13), 26.3\u00b0(0.53), 27.6\u00b0(0.36), 30.1\u00b0(1.0), 30.7\u00b0(0.12), 31.3\u00b0(0.99), 31.8\u00b0(0.43), 33.5\u00b0(0.09), 42.2\u00b0(0.11), 45.7\u00b0(0.15), 48.5\u00b0(0.17), 49.3\u00b0(0.11), 50.4\u00b0(0.26), 51.2\u00b0(0.24), 54.2\u00b0(0.51), 57.0\u00b0(0.12), 61.3\u00b0(0.21), 75.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10033", "output": "6.78 6.78 7.12\n58 58 56\nZn 0.125 0.625 0.625\nZn 0.625 0.125 0.625\nBi 0.979 0.979 0.021\nBi 0.271 0.271 0.229\nBi 0.625 0.625 0.125\nBi 0.625 0.625 0.625\nO 0.380 0.380 0.421\nO 0.374 0.868 0.379\nO 0.380 0.380 0.819\nO 0.868 0.374 0.379\nO 0.382 0.876 0.871\nO 0.876 0.382 0.871\nO 0.870 0.870 0.431\nO 0.870 0.870 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeP.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.52), 36.3\u00b0(1.0), 44.8\u00b0(0.16), 52.2\u00b0(0.18), 59.0\u00b0(0.19), 65.2\u00b0(0.36), 77.0\u00b0(0.12), 82.6\u00b0(0.1), 88.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8474", "output": "3.50 3.50 3.50\n90 90 90\nCe 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZrMnF7.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.13), 18.8\u00b0(0.15), 21.3\u00b0(0.27), 26.5\u00b0(1.0), 27.7\u00b0(0.76), 38.2\u00b0(0.26), 39.3\u00b0(0.11), 42.5\u00b0(0.18), 43.5\u00b0(0.34), 46.9\u00b0(0.3), 47.7\u00b0(0.34), 48.7\u00b0(0.33), 49.7\u00b0(0.11), 51.7\u00b0(0.18), 52.3\u00b0(0.24), 54.8\u00b0(0.11), 62.4\u00b0(0.1), 63.4\u00b0(0.14), 66.5\u00b0(0.23), 72.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57325", "output": "6.44 8.33 6.44\n90 117 90\nRb 0.000 0.500 0.500\nRb 0.000 0.000 0.500\nZr 0.691 0.250 0.809\nZr 0.309 0.750 0.191\nMn 0.308 0.250 0.191\nMn 0.692 0.750 0.809\nF 0.299 0.505 0.201\nF 0.496 0.750 0.004\nF 0.504 0.250 0.996\nF 0.943 0.250 0.161\nF 0.665 0.250 0.468\nF 0.299 0.995 0.201\nF 0.701 0.495 0.799\nF 0.057 0.750 0.839\nF 0.968 0.750 0.165\nF 0.335 0.750 0.532\nF 0.339 0.250 0.556\nF 0.661 0.750 0.444\nF 0.701 0.005 0.799\nF 0.032 0.250 0.835"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErFeC2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.37), 30.2\u00b0(0.22), 35.6\u00b0(1.0), 39.7\u00b0(0.3), 47.7\u00b0(0.06), 50.5\u00b0(0.16), 50.8\u00b0(0.14), 51.6\u00b0(0.1), 57.5\u00b0(0.14), 58.1\u00b0(0.08), 61.0\u00b0(0.06), 67.2\u00b0(0.07), 68.8\u00b0(0.06), 69.6\u00b0(0.13), 75.1\u00b0(0.11), 82.5\u00b0(0.09), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35716", "output": "3.54 3.72 3.72\n105 90 90\nEr 0.000 0.997 0.003\nFe 0.500 0.386 0.614\nC 0.500 0.855 0.454\nC 0.500 0.546 0.145"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo2Si.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.09), 44.6\u00b0(1.0), 64.9\u00b0(0.15), 82.1\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15250", "output": "4.07 4.07 4.07\n59 59 60\nTi 0.500 0.500 0.500\nCo 0.750 0.750 0.750\nCo 0.250 0.250 0.250\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2ReW.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.41), 41.8\u00b0(1.0), 51.8\u00b0(0.12), 60.6\u00b0(0.16), 68.7\u00b0(0.15), 76.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169371", "output": "4.32 4.32 4.32\n60 59 60\nV -0.000 0.000 1.000\nV 0.500 0.500 0.500\nRe 0.250 0.250 0.250\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CaPt.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.19), 17.7\u00b0(0.07), 25.1\u00b0(0.22), 29.5\u00b0(1.0), 30.9\u00b0(0.44), 35.8\u00b0(0.07), 40.2\u00b0(0.06), 44.2\u00b0(0.1), 47.1\u00b0(0.33), 51.5\u00b0(0.31), 60.5\u00b0(0.13), 61.3\u00b0(0.19), 72.3\u00b0(0.23), 83.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64550", "output": "7.10 7.10 7.10\n60 60 60\nBa 0.118 0.627 0.627\nBa 0.627 0.627 0.627\nBa 0.627 0.118 0.627\nBa 0.627 0.627 0.118\nCa 0.250 0.250 0.250\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeBr2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.58), 35.3\u00b0(1.0), 43.6\u00b0(0.17), 50.8\u00b0(0.17), 57.3\u00b0(0.23), 63.4\u00b0(0.35), 74.7\u00b0(0.11), 80.1\u00b0(0.11), 85.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74967", "output": "5.08 5.08 5.08\n120 120 89\nNa 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nBr 0.000 0.000 0.000\nBr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Cl.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.15), 24.5\u00b0(0.14), 30.1\u00b0(1.0), 34.9\u00b0(0.5), 39.2\u00b0(0.08), 43.1\u00b0(0.07), 50.2\u00b0(0.33), 59.6\u00b0(0.43), 62.5\u00b0(0.11), 73.7\u00b0(0.05), 81.6\u00b0(0.17), 84.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128323", "output": "5.14 5.14 5.14\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiSe4.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.25), 33.9\u00b0(1.0), 37.2\u00b0(0.54), 43.3\u00b0(0.13), 51.3\u00b0(0.46), 56.2\u00b0(0.18), 58.6\u00b0(0.2), 73.2\u00b0(0.1), 85.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170681", "output": "5.91 5.90 5.92\n90 90 90\nCo 0.500 0.000 0.500\nCo -0.000 0.500 0.500\nNi 0.500 0.500 -0.000\nNi -0.000 0.000 -0.000\nSe 0.878 0.379 0.130\nSe 0.378 0.121 0.870\nSe 0.129 0.870 0.380\nSe 0.629 0.630 0.620\nSe 0.122 0.621 0.870\nSe 0.622 0.879 0.130\nSe 0.871 0.130 0.620\nSe 0.371 0.370 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YH2.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 34.6\u00b0(0.41), 49.7\u00b0(0.34), 59.0\u00b0(0.41), 61.9\u00b0(0.11), 72.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190338", "output": "3.67 3.67 3.67\n90 119 119\nY -0.000 -0.000 -0.000\nH 0.500 0.250 0.750\nH 0.500 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CuO3.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.3), 28.4\u00b0(0.2), 32.2\u00b0(0.47), 35.3\u00b0(0.62), 36.3\u00b0(1.0), 44.1\u00b0(0.09), 44.6\u00b0(0.31), 46.6\u00b0(0.14), 47.7\u00b0(0.3), 56.5\u00b0(0.15), 58.8\u00b0(0.34), 60.7\u00b0(0.25), 66.6\u00b0(0.12), 67.4\u00b0(0.14), 74.7\u00b0(0.09), 77.0\u00b0(0.11), 81.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15650", "output": "3.25 3.81 6.59\n106 104 89\nCa 0.351 0.851 0.701\nCa 0.649 0.149 0.299\nCu -0.000 0.500 0.000\nO 0.000 0.000 0.000\nO 0.839 0.339 0.678\nO 0.161 0.661 0.322"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InI.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 27.6\u00b0(0.36), 33.4\u00b0(0.54), 36.7\u00b0(0.22), 37.5\u00b0(0.2), 39.6\u00b0(0.05), 43.9\u00b0(0.16), 46.5\u00b0(0.18), 47.2\u00b0(0.16), 50.9\u00b0(0.08), 53.4\u00b0(0.14), 60.3\u00b0(0.16), 61.2\u00b0(0.17), 64.0\u00b0(0.07), 65.0\u00b0(0.07), 66.3\u00b0(0.05), 73.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1987", "output": "4.80 4.90 6.89\n90 110 90\nIn 0.397 0.750 0.793\nIn 0.603 0.250 0.207\nI 0.144 0.750 0.287\nI 0.856 0.250 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScSb.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.61), 32.6\u00b0(1.0), 38.5\u00b0(0.3), 46.8\u00b0(0.18), 51.3\u00b0(0.15), 58.2\u00b0(0.37), 62.1\u00b0(0.11), 68.3\u00b0(0.11), 71.9\u00b0(0.1), 77.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66501", "output": "5.49 5.49 5.49\n60 60 60\nBa 0.750 0.750 0.750\nSc 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuB2Ru.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.19), 22.1\u00b0(0.12), 28.3\u00b0(0.23), 30.7\u00b0(0.11), 32.3\u00b0(0.11), 34.2\u00b0(0.61), 35.3\u00b0(0.13), 36.7\u00b0(0.96), 38.1\u00b0(1.0), 40.3\u00b0(0.11), 45.0\u00b0(0.19), 45.9\u00b0(0.19), 49.2\u00b0(0.15), 58.5\u00b0(0.15), 61.2\u00b0(0.09), 62.9\u00b0(0.17), 63.8\u00b0(0.39), 65.5\u00b0(0.16), 68.6\u00b0(0.1), 76.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25500", "output": "5.25 5.82 6.30\n90 90 90\nLu 0.250 0.511 0.665\nLu 0.750 0.489 0.335\nLu 0.250 0.011 0.835\nLu 0.750 0.989 0.165\nB 0.916 0.133 0.535\nB 0.416 0.867 0.465\nB 0.584 0.633 0.965\nB 0.084 0.367 0.035\nB 0.084 0.867 0.465\nB 0.916 0.633 0.965\nB 0.416 0.367 0.035\nB 0.584 0.133 0.535\nRu 0.750 0.816 0.683\nRu 0.750 0.316 0.817\nRu 0.250 0.184 0.317\nRu 0.250 0.684 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZnSi.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.54), 35.4\u00b0(1.0), 39.5\u00b0(0.28), 42.4\u00b0(0.9), 46.3\u00b0(0.07), 47.1\u00b0(0.47), 49.1\u00b0(0.09), 60.1\u00b0(0.06), 63.2\u00b0(0.24), 64.3\u00b0(0.1), 68.9\u00b0(0.14), 73.5\u00b0(0.05), 74.1\u00b0(0.06), 78.2\u00b0(0.07), 79.9\u00b0(0.18), 82.4\u00b0(0.11), 84.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187979", "output": "3.86 3.86 6.84\n90 90 90\nSc 0.750 0.750 0.346\nSc 0.250 0.250 0.654\nZn 0.250 0.750 0.000\nZn 0.750 0.250 0.000\nSi 0.250 0.250 0.256\nSi 0.750 0.750 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZnAs.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.33), 30.7\u00b0(0.54), 36.6\u00b0(1.0), 37.4\u00b0(0.15), 48.5\u00b0(0.9), 63.9\u00b0(0.06), 65.9\u00b0(0.16), 74.5\u00b0(0.23), 76.0\u00b0(0.21), 77.9\u00b0(0.1), 86.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139693", "output": "4.91 4.91 2.91\n90 90 120\nMg 0.333 0.667 0.000\nZn 0.667 0.333 0.000\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al4Cu2O7.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.58), 35.1\u00b0(1.0), 36.7\u00b0(0.35), 42.7\u00b0(0.13), 56.4\u00b0(0.13), 61.9\u00b0(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12817", "output": "5.99 5.99 5.99\n60 60 60\nAl 0.620 0.140 0.620\nAl 0.140 0.620 0.620\nAl 0.620 0.620 0.140\nAl 0.620 0.620 0.620\nCu 0.250 0.250 0.250\nCu 0.000 0.000 0.000\nO 0.750 0.750 0.750\nO 0.740 0.260 0.740\nO 0.260 0.740 0.260\nO 0.260 0.740 0.740\nO 0.740 0.740 0.260\nO 0.260 0.260 0.740\nO 0.740 0.260 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuCN2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.87), 29.2\u00b0(0.68), 31.2\u00b0(1.0), 38.5\u00b0(0.59), 43.3\u00b0(0.42), 50.4\u00b0(0.32), 54.3\u00b0(0.5), 59.3\u00b0(0.15), 60.5\u00b0(0.29), 65.2\u00b0(0.3), 68.6\u00b0(0.1), 74.1\u00b0(0.06), 81.5\u00b0(0.2), 82.5\u00b0(0.16), 86.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118916", "output": "5.12 5.12 5.12\n41 41 41\nAu 0.000 0.000 0.000\nC 0.500 0.500 0.500\nN 0.589 0.589 0.589\nN 0.411 0.411 0.411"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2B.\nThe XRD pattern shows main peaks at: 36.0\u00b0(0.5), 36.5\u00b0(1.0), 52.2\u00b0(0.84), 52.6\u00b0(0.4), 65.3\u00b0(0.29), 76.3\u00b0(0.06), 77.5\u00b0(0.11), 87.6\u00b0(0.12), 88.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86756", "output": "4.28 4.28 4.28\n109 109 108\nFe 0.250 0.750 0.000\nFe 0.250 0.250 0.500\nFe 0.750 0.250 1.000\nFe 0.750 0.750 0.500\nB 0.750 0.250 0.500\nB 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAs.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 34.2\u00b0(0.15), 40.9\u00b0(0.28), 41.8\u00b0(0.42), 47.6\u00b0(0.15), 54.3\u00b0(0.23), 59.9\u00b0(0.15), 64.5\u00b0(0.12), 75.1\u00b0(0.14), 76.9\u00b0(0.07), 84.5\u00b0(0.06), 86.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116242", "output": "4.41 4.41 2.62\n90 90 120\nLi 0.000 0.000 0.000\nAs 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgFeO2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.8), 24.3\u00b0(0.14), 32.4\u00b0(0.09), 36.0\u00b0(0.65), 37.0\u00b0(0.37), 39.2\u00b0(0.17), 42.0\u00b0(1.0), 42.4\u00b0(0.95), 42.9\u00b0(0.89), 45.0\u00b0(0.06), 59.8\u00b0(0.31), 61.5\u00b0(0.29), 61.8\u00b0(0.53), 62.6\u00b0(0.2), 76.3\u00b0(0.13), 79.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11551", "output": "3.00 7.30 7.48\n71 88 90\nMg 0.251 0.054 0.801\nMg 0.725 0.926 0.171\nMg 0.737 0.681 0.930\nMg 0.239 0.299 0.042\nFe 0.765 0.190 0.419\nFe 0.790 0.450 0.659\nFe 0.186 0.530 0.312\nFe 0.211 0.790 0.553\nO 0.695 0.685 0.408\nO 0.720 0.427 0.162\nO 0.256 0.553 0.810\nO 0.281 0.294 0.564\nO 0.223 0.055 0.292\nO -0.254 0.174 0.926\nO 0.753 0.925 0.680\nO 0.229 0.806 0.045"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCo2O5.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.07), 33.0\u00b0(0.44), 33.7\u00b0(1.0), 41.3\u00b0(0.14), 47.3\u00b0(0.29), 49.4\u00b0(0.09), 59.3\u00b0(0.35), 60.7\u00b0(0.18), 69.2\u00b0(0.09), 70.8\u00b0(0.13), 79.2\u00b0(0.08), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150188", "output": "3.84 3.84 7.39\n90 90 90\nBa 0.000 0.000 0.000\nY 0.000 0.000 0.500\nCo 0.500 0.500 0.736\nCo 0.500 0.500 0.264\nO 0.500 0.500 0.000\nO 0.500 0.000 0.692\nO 0.500 0.000 0.308\nO 0.000 0.500 0.692\nO 0.000 0.500 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Mg5Sc.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.25), 23.5\u00b0(0.13), 24.7\u00b0(0.23), 27.4\u00b0(0.25), 34.3\u00b0(1.0), 35.3\u00b0(0.5), 37.3\u00b0(0.06), 42.8\u00b0(0.11), 48.0\u00b0(0.09), 50.7\u00b0(0.18), 60.9\u00b0(0.18), 62.7\u00b0(0.36), 72.4\u00b0(0.08), 74.6\u00b0(0.05), 85.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191876", "output": "5.09 5.09 8.40\n107 107 90\nY 0.745 0.745 0.491\nY 0.255 0.255 0.509\nMg 0.500 0.500 0.000\nMg 0.886 0.386 0.772\nMg 0.386 0.886 0.772\nMg 0.114 0.614 0.228\nMg 0.614 0.114 0.228\nSc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2O6.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.2), 14.4\u00b0(0.18), 23.3\u00b0(1.0), 25.3\u00b0(0.15), 28.5\u00b0(0.77), 29.0\u00b0(0.86), 34.8\u00b0(0.56), 36.1\u00b0(0.49), 36.4\u00b0(0.98), 37.6\u00b0(0.12), 38.3\u00b0(0.09), 44.9\u00b0(0.15), 45.4\u00b0(0.21), 46.7\u00b0(0.12), 47.6\u00b0(0.2), 48.9\u00b0(0.21), 50.5\u00b0(0.1), 51.9\u00b0(0.17), 57.7\u00b0(0.11), 64.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90173", "output": "3.53 7.25 7.25\n63 92 92\nMg 0.000 0.000 0.000\nCl 0.525 0.133 0.133\nCl 0.475 0.867 0.867\nO 0.039 0.354 0.354\nO -0.039 0.646 0.646\nO 0.923 0.251 0.540\nO 0.923 0.540 0.251\nO 0.077 0.749 0.460\nO 0.077 0.460 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgInNi.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.74), 29.1\u00b0(0.2), 41.7\u00b0(1.0), 49.3\u00b0(0.38), 51.6\u00b0(0.05), 60.4\u00b0(0.17), 66.5\u00b0(0.14), 68.4\u00b0(0.07), 76.0\u00b0(0.33), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156486", "output": "4.34 4.34 4.34\n60 60 60\nMg 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMgSi.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.69), 25.3\u00b0(0.68), 31.9\u00b0(0.42), 33.3\u00b0(0.95), 38.7\u00b0(0.12), 42.3\u00b0(1.0), 46.8\u00b0(0.14), 52.0\u00b0(0.09), 59.6\u00b0(0.18), 63.2\u00b0(0.31), 65.8\u00b0(0.27), 70.0\u00b0(0.11), 75.8\u00b0(0.18), 83.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118730", "output": "5.37 5.37 3.52\n90 90 120\nSr 0.667 0.333 0.000\nMg 0.000 0.000 0.000\nSi 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZnSi.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.19), 26.6\u00b0(0.28), 32.8\u00b0(1.0), 41.2\u00b0(0.09), 42.7\u00b0(0.59), 44.1\u00b0(0.17), 48.4\u00b0(0.14), 54.9\u00b0(0.21), 63.1\u00b0(0.35), 71.9\u00b0(0.19), 78.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17385", "output": "4.23 4.23 8.21\n90 90 119\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nZn 0.333 0.667 0.250\nZn 0.667 0.333 0.750\nSi 0.667 0.333 0.250\nSi 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4NbRu.\nThe XRD pattern shows main peaks at: 38.1\u00b0(0.52), 45.0\u00b0(1.0), 47.2\u00b0(0.21), 68.9\u00b0(0.18), 73.7\u00b0(0.28), 81.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187140", "output": "4.72 4.72 4.72\n60 60 60\nRu 0.000 -0.000 0.000\nNb 0.250 0.250 0.250\nMn 0.625 0.625 0.126\nMn 0.625 0.126 0.625\nMn 0.625 0.625 0.625\nMn 0.126 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSbPd.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.11), 29.1\u00b0(0.49), 41.6\u00b0(1.0), 51.6\u00b0(0.13), 60.3\u00b0(0.16), 68.3\u00b0(0.16), 75.9\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15323", "output": "4.34 4.34 4.34\n60 60 59\nMn 0.250 0.250 0.250\nSb 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCdAu.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.21), 25.4\u00b0(0.14), 31.4\u00b0(0.68), 34.1\u00b0(1.0), 34.5\u00b0(0.32), 39.3\u00b0(0.54), 41.2\u00b0(0.46), 44.4\u00b0(0.25), 45.7\u00b0(0.1), 60.8\u00b0(0.3), 63.2\u00b0(0.36), 72.5\u00b0(0.11), 75.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105289", "output": "7.94 7.94 4.08\n90 90 120\nPr 0.596 0.000 0.000\nPr 0.000 0.596 0.000\nPr 0.404 0.404 0.000\nCd 0.257 0.000 0.500\nCd 0.000 0.257 0.500\nCd 0.743 0.743 0.500\nAu 0.333 0.667 0.500\nAu 0.667 0.333 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.23), 32.1\u00b0(0.25), 33.2\u00b0(1.0), 43.8\u00b0(0.16), 51.4\u00b0(0.18), 57.9\u00b0(0.2), 61.9\u00b0(0.22), 62.5\u00b0(0.16), 81.1\u00b0(0.08), 85.1\u00b0(0.15), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14822", "output": "3.56 3.56 5.58\n90 90 120\nTl 0.333 0.667 0.750\nTl 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlHg.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 28.4\u00b0(0.47), 39.8\u00b0(0.35), 40.2\u00b0(0.72), 49.7\u00b0(0.4), 57.6\u00b0(0.13), 58.8\u00b0(0.06), 65.2\u00b0(0.19), 66.3\u00b0(0.18), 72.6\u00b0(0.28), 73.4\u00b0(0.14), 86.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135118", "output": "3.20 3.20 6.28\n90 90 90\nTl 0.000 0.000 0.250\nHg 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgC.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 36.6\u00b0(0.38), 52.7\u00b0(0.36), 62.7\u00b0(0.38), 65.8\u00b0(0.1), 77.7\u00b0(0.06), 86.2\u00b0(0.15), 89.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36266", "output": "3.48 3.48 3.48\n60 60 60\nAg 0.000 0.000 0.000\nC 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2Sb2.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.1), 21.3\u00b0(0.06), 22.5\u00b0(1.0), 29.2\u00b0(0.71), 32.2\u00b0(0.06), 34.7\u00b0(0.72), 38.1\u00b0(0.36), 41.8\u00b0(0.18), 46.0\u00b0(0.22), 48.0\u00b0(0.11), 52.4\u00b0(0.13), 55.4\u00b0(0.17), 56.7\u00b0(0.14), 58.9\u00b0(0.23), 62.2\u00b0(0.12), 64.4\u00b0(0.16), 73.2\u00b0(0.05), 80.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179093", "output": "5.17 5.17 8.35\n90 90 120\nBa -0.000 0.000 0.000\nCa 0.667 0.333 0.637\nCa 0.333 0.667 0.363\nSb 0.667 0.333 0.251\nSb 0.333 0.667 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2CrN3.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.05), 24.6\u00b0(0.44), 26.0\u00b0(0.29), 27.4\u00b0(0.42), 31.5\u00b0(0.89), 32.6\u00b0(0.97), 34.7\u00b0(1.0), 41.6\u00b0(0.19), 44.8\u00b0(0.54), 48.4\u00b0(0.22), 51.5\u00b0(0.19), 55.3\u00b0(0.32), 55.8\u00b0(0.15), 56.5\u00b0(0.12), 59.5\u00b0(0.34), 61.6\u00b0(0.3), 65.7\u00b0(0.1), 73.3\u00b0(0.13), 81.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16780", "output": "3.55 3.76 7.00\n105 104 90\nTh 0.355 0.355 0.710\nTh 0.645 0.645 0.290\nCr 0.000 0.000 0.000\nN 0.835 0.835 0.670\nN 0.165 0.165 0.330\nN 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CoO2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.16), 18.3\u00b0(0.3), 24.2\u00b0(0.11), 26.3\u00b0(0.14), 30.8\u00b0(0.48), 32.2\u00b0(1.0), 33.1\u00b0(0.41), 41.0\u00b0(0.06), 42.9\u00b0(0.08), 43.6\u00b0(0.25), 46.6\u00b0(0.17), 47.1\u00b0(0.17), 53.4\u00b0(0.05), 54.0\u00b0(0.09), 55.8\u00b0(0.09), 57.0\u00b0(0.09), 58.5\u00b0(0.07), 62.9\u00b0(0.12), 65.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116792", "output": "6.46 6.82 9.53\n89 90 116\nK 0.744 0.358 0.236\nK 0.256 0.142 0.736\nK 0.744 0.858 0.264\nK 0.256 0.642 0.764\nK 0.213 0.395 0.412\nK 0.787 0.105 0.912\nK 0.787 0.605 0.588\nK 0.213 0.895 0.088\nCo 0.696 0.591 0.933\nCo 0.304 0.909 0.433\nCo 0.696 0.091 0.567\nCo 0.304 0.409 0.067\nO 0.492 0.199 0.482\nO 0.492 0.699 0.018\nO 0.508 0.301 0.982\nO 0.508 0.801 0.518\nO 0.953 0.777 0.850\nO 0.047 0.723 0.350\nO 0.047 0.223 0.150\nO 0.953 0.277 0.650"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSO4.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.3), 22.2\u00b0(0.25), 24.5\u00b0(0.57), 26.4\u00b0(0.37), 33.2\u00b0(0.36), 35.0\u00b0(1.0), 37.6\u00b0(0.45), 44.3\u00b0(0.22), 45.3\u00b0(0.11), 47.8\u00b0(0.06), 50.1\u00b0(0.24), 54.4\u00b0(0.16), 59.0\u00b0(0.11), 60.5\u00b0(0.12), 62.3\u00b0(0.11), 63.8\u00b0(0.05), 65.2\u00b0(0.28), 69.8\u00b0(0.08), 72.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11779", "output": "4.83 4.83 6.26\n90 90 112\nFe 0.000 0.000 0.500\nFe 0.000 0.000 0.000\nS 0.648 0.352 0.250\nS 0.352 0.648 0.750\nO 0.237 0.311 0.750\nO 0.763 0.689 0.250\nO 0.311 0.237 0.250\nO 0.689 0.763 0.750\nO 0.251 0.749 0.945\nO 0.749 0.251 0.445\nO 0.749 0.251 0.055\nO 0.251 0.749 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaP3.\nThe XRD pattern shows main peaks at: 16.0\u00b0(1.0), 22.4\u00b0(0.46), 25.9\u00b0(0.67), 29.5\u00b0(0.3), 32.3\u00b0(0.32), 33.7\u00b0(0.51), 34.7\u00b0(0.31), 35.3\u00b0(0.48), 36.8\u00b0(0.25), 39.7\u00b0(0.43), 42.4\u00b0(0.13), 43.7\u00b0(0.32), 45.7\u00b0(0.15), 46.3\u00b0(0.11), 48.2\u00b0(0.19), 50.5\u00b0(0.14), 51.0\u00b0(0.16), 52.2\u00b0(0.15), 61.2\u00b0(0.14), 64.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123600", "output": "3.61 4.01 5.88\n97 107 90\nPa 0.337 -0.007 0.674\nP 0.611 0.065 0.223\nP 0.154 0.412 0.307\nP 0.898 0.530 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm4MnS7.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 25.7\u00b0(0.81), 27.1\u00b0(0.29), 29.1\u00b0(0.4), 29.8\u00b0(0.41), 33.1\u00b0(0.34), 33.4\u00b0(0.49), 34.7\u00b0(0.4), 35.8\u00b0(0.46), 36.9\u00b0(0.16), 38.3\u00b0(0.26), 40.5\u00b0(0.16), 41.8\u00b0(0.19), 43.6\u00b0(0.35), 47.8\u00b0(0.21), 49.1\u00b0(0.31), 49.7\u00b0(0.23), 50.8\u00b0(0.19), 55.9\u00b0(0.19), 56.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168882", "output": "3.71 6.28 11.14\n103 90 72\nTm 0.699 0.602 0.211\nTm 0.305 0.390 0.796\nTm 0.000 -0.001 0.009\nTm 0.106 0.788 0.558\nMn 0.892 0.215 0.432\nS 0.746 0.507 0.629\nS 0.278 0.444 0.358\nS 0.337 0.326 0.053\nS 0.661 0.678 0.946\nS 0.031 0.938 0.236\nS 0.967 0.067 0.783\nS 0.478 0.044 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Cl.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.16), 18.4\u00b0(0.8), 25.1\u00b0(0.14), 29.5\u00b0(0.75), 35.0\u00b0(1.0), 37.4\u00b0(0.14), 48.3\u00b0(0.39), 52.3\u00b0(0.14), 55.9\u00b0(0.25), 61.1\u00b0(0.09), 64.4\u00b0(0.15), 66.0\u00b0(0.24), 73.9\u00b0(0.11), 81.4\u00b0(0.08), 87.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113490", "output": "6.06 6.06 4.81\n90 90 120\nRb 0.333 0.667 0.000\nRb 0.667 0.333 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Fe3Si4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.22), 17.5\u00b0(0.14), 27.0\u00b0(0.39), 29.1\u00b0(0.19), 30.2\u00b0(0.15), 31.1\u00b0(0.14), 37.1\u00b0(0.09), 39.7\u00b0(0.22), 44.2\u00b0(0.86), 45.5\u00b0(1.0), 47.3\u00b0(0.13), 49.2\u00b0(0.47), 50.1\u00b0(0.41), 52.3\u00b0(0.17), 54.3\u00b0(0.1), 65.8\u00b0(0.09), 71.4\u00b0(0.06), 75.4\u00b0(0.12), 77.0\u00b0(0.07), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161936", "output": "3.64 6.40 10.12\n90 90 106\nAl 0.057 0.113 0.891\nAl 0.943 0.887 0.109\nAl 0.057 0.113 0.609\nAl 0.943 0.887 0.391\nFe 0.149 0.299 0.375\nFe 0.851 0.701 0.625\nFe 0.149 0.299 0.125\nFe 0.851 0.701 0.875\nFe 0.354 0.707 0.250\nFe 0.646 0.293 0.750\nSi 0.320 0.640 0.485\nSi 0.680 0.360 0.515\nSi 0.320 0.640 0.015\nSi 0.680 0.360 0.985\nSi 0.546 0.091 0.250\nSi 0.454 0.909 0.750\nSi 0.741 0.481 0.250\nSi 0.259 0.519 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Mg.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.36), 24.8\u00b0(0.16), 28.4\u00b0(1.0), 30.4\u00b0(0.47), 39.6\u00b0(0.2), 43.5\u00b0(0.18), 49.4\u00b0(0.08), 50.7\u00b0(0.07), 52.7\u00b0(0.31), 63.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171057", "output": "14.98 4.16 8.33\n90 106 90\nSr 0.143 -0.000 0.072\nSr 0.357 0.500 0.428\nSr 0.143 0.000 0.572\nSr 0.357 0.500 0.928\nSr 0.643 0.500 0.072\nSr 0.857 -0.000 0.428\nSr 0.643 0.500 0.572\nSr 0.857 0.000 0.928\nMg 0.500 0.000 0.250\nMg 0.000 0.500 0.750\nMg 1.000 0.500 0.250\nMg 0.500 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb6PdPt.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.07), 24.2\u00b0(0.11), 34.5\u00b0(0.48), 38.7\u00b0(0.92), 42.6\u00b0(1.0), 64.6\u00b0(0.19), 67.3\u00b0(0.55), 72.7\u00b0(0.17), 83.0\u00b0(0.16), 85.5\u00b0(0.18), 88.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190786", "output": "5.20 5.20 5.20\n90 90 90\nNb -0.000 0.500 0.751\nNb 0.500 0.249 0.000\nNb 0.751 0.000 0.500\nNb -0.000 0.500 0.249\nNb 0.500 0.751 -0.000\nNb 0.249 0.000 0.500\nPd 0.500 0.500 0.500\nPt -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCl2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.79), 25.6\u00b0(0.11), 29.2\u00b0(1.0), 31.3\u00b0(0.33), 38.2\u00b0(0.76), 39.9\u00b0(0.33), 43.5\u00b0(0.23), 48.0\u00b0(0.56), 50.2\u00b0(0.11), 54.6\u00b0(0.11), 59.7\u00b0(0.1), 60.5\u00b0(0.18), 61.6\u00b0(0.09), 64.2\u00b0(0.05), 71.1\u00b0(0.06), 76.3\u00b0(0.08), 76.7\u00b0(0.09), 78.4\u00b0(0.15), 83.1\u00b0(0.09), 85.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23863", "output": "6.38 6.38 4.16\n90 90 90\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nCl 0.698 0.698 0.000\nCl 0.198 0.802 0.500\nCl 0.302 0.302 0.000\nCl 0.802 0.198 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2RhAu.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.11), 21.4\u00b0(1.0), 24.9\u00b0(0.07), 31.9\u00b0(0.08), 36.2\u00b0(0.57), 39.6\u00b0(0.53), 40.4\u00b0(0.25), 40.7\u00b0(0.21), 43.5\u00b0(0.2), 45.1\u00b0(0.35), 51.9\u00b0(0.12), 53.3\u00b0(0.17), 62.3\u00b0(0.07), 66.7\u00b0(0.09), 69.0\u00b0(0.1), 73.4\u00b0(0.08), 75.5\u00b0(0.07), 76.9\u00b0(0.08), 79.0\u00b0(0.07), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77462", "output": "10.91 7.32 7.32\n23 18 18\nLi 0.735 0.013 0.013\nLi 0.265 0.987 0.987\nRh 0.000 1.000 -0.000\nAu 0.500 1.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePtO2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.63), 29.3\u00b0(0.55), 37.1\u00b0(0.41), 38.1\u00b0(1.0), 41.9\u00b0(0.57), 44.6\u00b0(0.18), 51.2\u00b0(0.11), 55.0\u00b0(0.37), 60.7\u00b0(0.07), 63.5\u00b0(0.25), 66.2\u00b0(0.22), 74.0\u00b0(0.24), 79.0\u00b0(0.11), 81.5\u00b0(0.09), 83.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104794", "output": "2.82 4.89 6.31\n104 90 90\nFe 0.500 -0.000 0.500\nFe 1.000 0.500 0.500\nPt 0.000 0.000 0.000\nPt 0.500 0.500 0.000\nO -0.000 0.111 0.333\nO 0.500 0.611 0.333\nO 0.000 0.889 0.667\nO 0.500 0.389 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrB2P2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.15), 28.0\u00b0(0.13), 31.4\u00b0(1.0), 39.9\u00b0(0.47), 42.3\u00b0(0.15), 49.6\u00b0(0.27), 51.5\u00b0(0.05), 59.9\u00b0(0.15), 65.2\u00b0(0.13), 67.2\u00b0(0.21), 81.4\u00b0(0.13), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137824", "output": "3.68 3.68 6.41\n90 90 120\nSr 0.000 0.000 0.000\nB 0.667 0.333 0.644\nB 0.333 0.667 0.356\nP 0.667 0.333 0.334\nP 0.333 0.667 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2AsIr.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.2), 28.4\u00b0(0.09), 40.7\u00b0(1.0), 48.1\u00b0(0.11), 58.9\u00b0(0.17), 74.0\u00b0(0.35), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75525", "output": "4.44 4.44 4.44\n60 60 60\nZn 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3LaSi8.\nThe XRD pattern shows main peaks at: 6.6\u00b0(0.49), 13.1\u00b0(0.13), 19.8\u00b0(0.06), 20.5\u00b0(0.1), 21.5\u00b0(0.13), 24.4\u00b0(0.14), 26.4\u00b0(0.05), 28.6\u00b0(0.46), 29.9\u00b0(0.08), 32.0\u00b0(1.0), 33.7\u00b0(0.06), 39.3\u00b0(0.47), 41.6\u00b0(0.45), 51.3\u00b0(0.17), 58.6\u00b0(0.3), 60.3\u00b0(0.14), 70.0\u00b0(0.19), 74.4\u00b0(0.07), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146491", "output": "4.34 4.34 13.48\n90 90 90\nCa 0.000 0.000 0.500\nCa 0.500 0.000 0.747\nCa 0.000 0.500 0.253\nLa 0.500 0.500 0.000\nSi 0.000 0.000 0.914\nSi 0.500 0.500 0.414\nSi 0.000 0.500 0.834\nSi 0.500 0.000 0.338\nSi 0.000 0.000 0.086\nSi 0.500 0.500 0.586\nSi 0.500 0.000 0.166\nSi 0.000 0.500 0.662"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNd3.\nThe XRD pattern shows main peaks at: 7.2\u00b0(0.21), 28.5\u00b0(0.56), 29.0\u00b0(0.34), 31.2\u00b0(1.0), 35.3\u00b0(0.33), 40.4\u00b0(0.07), 46.3\u00b0(0.11), 48.7\u00b0(0.26), 57.6\u00b0(0.3), 58.9\u00b0(0.15), 61.5\u00b0(0.07), 78.5\u00b0(0.06), 79.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128021", "output": "3.74 3.74 12.33\n90 90 119\nSr 0.000 0.000 0.000\nNd 0.000 0.000 0.500\nNd 0.333 0.667 0.266\nNd 0.667 0.333 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaDyFe2O5.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.05), 23.0\u00b0(0.15), 24.2\u00b0(0.1), 32.6\u00b0(0.57), 33.6\u00b0(1.0), 41.0\u00b0(0.27), 46.6\u00b0(0.21), 47.1\u00b0(0.2), 49.6\u00b0(0.12), 55.3\u00b0(0.06), 58.7\u00b0(0.28), 59.0\u00b0(0.27), 60.6\u00b0(0.26), 68.4\u00b0(0.12), 70.4\u00b0(0.09), 78.0\u00b0(0.06), 89.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12639", "output": "3.90 7.36 7.72\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.500\nDy 0.000 0.500 0.500\nDy 0.000 0.500 0.000\nFe 0.500 0.733 0.250\nFe 0.500 0.267 0.750\nFe 0.500 0.265 0.250\nFe 0.500 0.735 0.750\nO 0.000 0.307 0.750\nO 0.000 0.693 0.250\nO 0.000 0.306 0.250\nO 0.000 0.694 0.750\nO 0.500 0.691 0.496\nO 0.500 0.691 0.004\nO 0.500 0.309 0.504\nO 0.500 0.998 0.250\nO 0.500 0.309 0.996\nO 0.500 0.002 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCu2GeS4.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.85), 28.5\u00b0(0.78), 30.8\u00b0(1.0), 39.8\u00b0(0.34), 47.9\u00b0(0.32), 48.3\u00b0(0.6), 51.9\u00b0(0.78), 56.1\u00b0(0.1), 56.7\u00b0(0.2), 57.1\u00b0(0.35), 58.1\u00b0(0.12), 58.6\u00b0(0.07), 64.1\u00b0(0.07), 73.4\u00b0(0.21), 73.8\u00b0(0.1), 79.0\u00b0(0.06), 82.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12310", "output": "6.26 6.51 7.59\n90 90 90\nMn 0.504 0.839 0.000\nMn 0.004 0.161 0.500\nCu 0.010 0.673 0.750\nCu 0.010 0.673 0.250\nCu 0.510 0.327 0.250\nCu 0.510 0.327 0.750\nGe 0.502 0.829 0.500\nGe 0.002 0.171 0.000\nS 0.377 0.661 0.743\nS 0.877 0.339 0.757\nS 0.877 0.339 0.243\nS 0.377 0.661 0.257\nS 0.367 0.181 0.000\nS 0.885 0.840 0.000\nS 0.867 0.819 0.500\nS 0.385 0.160 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo2WS2.\nThe XRD pattern shows main peaks at: 4.3\u00b0(1.0), 8.6\u00b0(0.3), 12.9\u00b0(0.46), 21.6\u00b0(0.06), 30.0\u00b0(0.37), 32.2\u00b0(0.07), 33.4\u00b0(0.11), 35.6\u00b0(0.41), 36.4\u00b0(0.61), 53.3\u00b0(0.31), 66.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28501", "output": "3.44 3.44 20.68\n94 90 120\nTe 0.529 0.058 -0.065\nTe 0.744 0.487 0.577\nTe 0.590 0.179 0.116\nTe 0.805 0.609 0.759\nMo 0.226 0.452 0.025\nMo 0.667 0.333 0.347\nW 0.441 0.882 0.668\nS 0.358 0.715 0.419\nS 0.309 0.618 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbN3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.4), 24.0\u00b0(0.13), 28.9\u00b0(1.0), 31.9\u00b0(0.11), 34.2\u00b0(0.49), 37.9\u00b0(0.19), 40.3\u00b0(0.35), 47.5\u00b0(0.13), 49.1\u00b0(0.15), 51.9\u00b0(0.08), 55.0\u00b0(0.1), 58.0\u00b0(0.26), 59.8\u00b0(0.07), 60.8\u00b0(0.09), 65.4\u00b0(0.14), 72.0\u00b0(0.07), 76.8\u00b0(0.08), 82.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55211", "output": "3.71 3.71 5.61\n90 90 90\nRb 0.500 0.500 0.500\nN 0.000 0.000 0.212\nN 0.000 0.000 0.788\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCd.\nThe XRD pattern shows main peaks at: 32.8\u00b0(1.0), 47.1\u00b0(0.17), 58.5\u00b0(0.34), 68.7\u00b0(0.1), 78.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18922", "output": "3.86 3.86 3.86\n90 90 90\nPr 0.500 0.500 0.500\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMgZn2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.46), 37.6\u00b0(1.0), 44.5\u00b0(0.22), 54.3\u00b0(0.19), 59.6\u00b0(0.1), 67.9\u00b0(0.34), 72.7\u00b0(0.08), 80.4\u00b0(0.11), 84.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38824", "output": "4.78 4.78 4.78\n60 60 60\nEr 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbZnCu2.\nThe XRD pattern shows main peaks at: 40.9\u00b0(1.0), 46.5\u00b0(0.38), 49.5\u00b0(0.14), 67.9\u00b0(0.12), 70.3\u00b0(0.18), 82.4\u00b0(0.25), 88.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190869", "output": "2.76 2.76 7.36\n90 90 90\nNb 0.500 0.500 0.500\nZn 0.500 0.500 -0.000\nCu 0.000 -0.000 0.770\nCu -0.000 0.000 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Ca.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.57), 24.8\u00b0(0.81), 31.5\u00b0(0.15), 33.5\u00b0(1.0), 37.2\u00b0(0.24), 46.7\u00b0(0.28), 48.2\u00b0(0.15), 51.0\u00b0(0.08), 55.0\u00b0(0.16), 58.7\u00b0(0.08), 60.0\u00b0(0.3), 62.3\u00b0(0.09), 70.5\u00b0(0.08), 80.4\u00b0(0.1), 82.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187655", "output": "3.78 3.78 6.27\n107 107 90\nCa 0.000 0.000 0.000\nLi 0.691 0.691 0.382\nLi 0.309 0.309 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2WF.\nThe XRD pattern shows main peaks at: 11.6\u00b0(1.0), 23.3\u00b0(0.21), 32.0\u00b0(0.19), 34.1\u00b0(0.41), 35.2\u00b0(0.11), 39.9\u00b0(0.57), 45.8\u00b0(0.18), 47.5\u00b0(0.18), 48.3\u00b0(0.11), 52.0\u00b0(0.1), 58.5\u00b0(0.08), 59.1\u00b0(0.11), 66.8\u00b0(0.06), 68.2\u00b0(0.14), 70.1\u00b0(0.07), 77.2\u00b0(0.08), 80.8\u00b0(0.14), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134787", "output": "2.80 2.80 7.64\n90 90 90\nMg 0.000 0.000 0.276\nMg 0.000 0.000 0.724\nW 0.500 0.500 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfGaPt.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.34), 29.1\u00b0(0.16), 35.7\u00b0(0.92), 38.6\u00b0(1.0), 40.6\u00b0(0.09), 43.8\u00b0(0.67), 46.5\u00b0(0.4), 51.0\u00b0(0.06), 51.7\u00b0(0.2), 53.3\u00b0(0.12), 59.8\u00b0(0.11), 66.2\u00b0(0.1), 70.0\u00b0(0.26), 71.5\u00b0(0.35), 82.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159090", "output": "7.16 7.16 7.08\n90 90 120\nHf 0.976 0.592 0.250\nHf 0.592 0.976 0.750\nHf 0.024 0.615 0.750\nHf 0.385 0.408 0.750\nHf 0.615 0.024 0.250\nHf 0.408 0.385 0.250\nGa 0.269 -0.000 0.000\nGa -0.000 0.269 0.500\nGa 0.269 -0.000 0.500\nGa 0.731 0.731 0.000\nGa -0.000 0.269 -0.000\nGa 0.731 0.731 0.500\nPt 0.000 0.000 0.250\nPt 0.333 0.667 0.032\nPt 0.333 0.667 0.468\nPt 0.667 0.333 0.968\nPt 0.667 0.333 0.532\nPt 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeCo.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.35), 28.1\u00b0(0.33), 40.1\u00b0(1.0), 47.5\u00b0(0.16), 49.7\u00b0(0.09), 58.1\u00b0(0.15), 63.9\u00b0(0.06), 65.7\u00b0(0.09), 72.9\u00b0(0.27), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67613", "output": "4.49 4.49 4.49\n119 119 90\nNa 0.000 0.000 0.000\nNa 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nCo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3MnSb5.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.3), 29.2\u00b0(0.26), 30.3\u00b0(0.12), 33.8\u00b0(1.0), 34.5\u00b0(0.69), 35.5\u00b0(0.85), 37.3\u00b0(0.09), 42.8\u00b0(0.15), 44.4\u00b0(0.32), 50.3\u00b0(0.19), 54.7\u00b0(0.28), 59.3\u00b0(0.1), 60.5\u00b0(0.11), 62.6\u00b0(0.12), 67.4\u00b0(0.22), 71.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59665", "output": "9.00 9.00 6.12\n90 90 120\nU -0.000 0.610 0.250\nU 0.610 0.610 0.750\nU 0.390 0.000 0.750\nU 0.610 -0.000 0.250\nU 0.390 0.390 0.250\nU 0.000 0.390 0.750\nMn 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nSb 0.753 0.753 0.250\nSb -0.000 0.753 0.750\nSb 0.667 0.333 0.000\nSb 0.333 0.667 0.500\nSb 0.667 0.333 0.500\nSb 0.000 0.247 0.250\nSb 0.333 0.667 0.000\nSb 0.247 0.000 0.250\nSb 0.247 0.247 0.750\nSb 0.753 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbIr3.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.07), 30.3\u00b0(0.06), 37.3\u00b0(1.0), 43.3\u00b0(0.45), 63.0\u00b0(0.31), 75.5\u00b0(0.38), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129254", "output": "4.18 4.18 4.18\n90 90 90\nRb 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er5Ir3.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.1), 29.2\u00b0(0.17), 31.8\u00b0(0.07), 33.3\u00b0(0.15), 36.5\u00b0(1.0), 37.9\u00b0(0.44), 38.8\u00b0(0.06), 48.4\u00b0(0.17), 53.7\u00b0(0.14), 56.6\u00b0(0.18), 58.4\u00b0(0.08), 60.5\u00b0(0.08), 65.8\u00b0(0.06), 73.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153323", "output": "8.23 8.23 6.12\n90 90 120\nEr 0.333 0.667 0.000\nEr 0.667 0.333 0.500\nEr 0.667 0.333 0.000\nEr 0.333 0.667 0.500\nEr 0.260 -0.000 0.250\nEr -0.000 0.260 0.250\nEr 0.740 0.740 0.250\nEr 0.740 0.000 0.750\nEr 0.000 0.740 0.750\nEr 0.260 0.260 0.750\nIr 0.612 0.000 0.250\nIr 0.000 0.612 0.250\nIr 0.388 0.388 0.250\nIr 0.388 -0.000 0.750\nIr -0.000 0.388 0.750\nIr 0.612 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InMo6S8.\nThe XRD pattern shows main peaks at: 13.5\u00b0(1.0), 19.1\u00b0(0.62), 23.4\u00b0(0.23), 30.5\u00b0(0.53), 33.4\u00b0(0.51), 38.6\u00b0(0.08), 40.9\u00b0(0.39), 41.3\u00b0(0.55), 43.5\u00b0(0.52), 45.8\u00b0(0.76), 47.6\u00b0(0.12), 50.1\u00b0(0.16), 52.1\u00b0(0.23), 59.7\u00b0(0.2), 63.0\u00b0(0.15), 70.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154509", "output": "6.58 6.58 6.58\n89 89 89\nIn 0.000 0.000 0.000\nMo 0.439 0.585 0.774\nMo 0.585 0.774 0.439\nMo 0.774 0.439 0.585\nMo 0.561 0.415 0.226\nMo 0.415 0.226 0.561\nMo 0.226 0.561 0.415\nS 0.759 0.759 0.759\nS 0.241 0.241 0.241\nS 0.261 0.875 0.618\nS 0.875 0.618 0.261\nS 0.618 0.261 0.875\nS 0.739 0.125 0.382\nS 0.125 0.382 0.739\nS 0.382 0.739 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 40.3\u00b0(0.86), 47.6\u00b0(0.5), 58.3\u00b0(0.14), 64.1\u00b0(0.22), 73.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16839", "output": "4.48 4.48 4.48\n59 59 60\nSe 0.875 0.875 0.875\nSe 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5Sn3I.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.07), 30.7\u00b0(0.43), 31.2\u00b0(1.0), 31.7\u00b0(0.76), 40.5\u00b0(0.14), 45.1\u00b0(0.27), 47.9\u00b0(0.12), 51.6\u00b0(0.1), 56.2\u00b0(0.19), 61.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163446", "output": "9.77 9.77 7.09\n90 90 120\nLa 0.721 0.721 0.250\nLa 0.333 0.667 0.500\nLa 0.279 0.279 0.750\nLa -0.000 0.279 0.250\nLa 0.667 0.333 0.500\nLa 0.279 -0.000 0.250\nLa 0.721 0.000 0.750\nLa 0.333 0.667 0.000\nLa 0.667 0.333 0.000\nLa 0.000 0.721 0.750\nSn 0.384 0.384 0.250\nSn 0.616 0.616 0.750\nSn 0.384 0.000 0.750\nSn -0.000 0.616 0.250\nSn 0.616 -0.000 0.250\nSn 0.000 0.384 0.750\nI -0.000 -0.000 0.000\nI -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Be.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.07), 24.9\u00b0(0.44), 30.3\u00b0(1.0), 32.9\u00b0(0.12), 37.7\u00b0(0.21), 39.6\u00b0(0.7), 43.4\u00b0(0.28), 45.3\u00b0(0.09), 49.1\u00b0(0.29), 50.6\u00b0(0.42), 58.8\u00b0(0.11), 63.0\u00b0(0.11), 68.8\u00b0(0.07), 71.5\u00b0(0.14), 73.5\u00b0(0.14), 75.8\u00b0(0.08), 77.0\u00b0(0.16), 81.5\u00b0(0.13), 83.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119984", "output": "2.95 2.95 7.16\n90 90 90\nMg -0.033 0.000 0.706\nMg -0.033 0.000 0.294\nBe 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCr6P4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.65), 25.1\u00b0(0.24), 27.5\u00b0(0.06), 29.0\u00b0(0.31), 31.2\u00b0(0.3), 37.6\u00b0(0.54), 38.7\u00b0(0.53), 40.5\u00b0(1.0), 44.2\u00b0(0.05), 51.5\u00b0(0.3), 52.9\u00b0(0.19), 53.7\u00b0(0.09), 56.9\u00b0(0.13), 61.4\u00b0(0.22), 67.4\u00b0(0.11), 70.9\u00b0(0.18), 73.2\u00b0(0.14), 76.9\u00b0(0.14), 80.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25453", "output": "7.10 7.10 3.24\n90 90 120\nU 0.000 0.000 0.000\nCr 0.397 0.198 0.500\nCr 0.464 0.928 0.000\nCr 0.072 0.536 0.000\nCr 0.802 0.198 0.500\nCr 0.464 0.536 0.000\nCr 0.802 0.603 0.500\nP 0.667 0.333 0.000\nP 0.188 0.812 0.500\nP 0.624 0.812 0.500\nP 0.188 0.376 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSn2As.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.06), 22.0\u00b0(0.07), 25.6\u00b0(0.1), 31.3\u00b0(0.8), 34.2\u00b0(1.0), 44.9\u00b0(0.31), 45.5\u00b0(0.1), 51.1\u00b0(0.09), 57.7\u00b0(0.44), 61.2\u00b0(0.05), 63.1\u00b0(0.1), 65.4\u00b0(0.1), 65.8\u00b0(0.07), 72.1\u00b0(0.06), 74.3\u00b0(0.14), 75.9\u00b0(0.11), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180242", "output": "4.04 4.04 6.88\n90 90 90\nSr 0.500 0.500 -0.000\nSn 0.000 -0.000 0.705\nSn -0.000 0.000 0.295\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn3Bi.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.06), 25.7\u00b0(0.06), 31.6\u00b0(1.0), 36.7\u00b0(0.52), 52.8\u00b0(0.34), 62.9\u00b0(0.46), 66.0\u00b0(0.12), 78.0\u00b0(0.06), 86.6\u00b0(0.2), 89.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110856", "output": "4.90 4.90 4.90\n90 90 90\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500\nSn 0.500 0.500 0.000\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSi2P3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.24), 18.8\u00b0(0.35), 22.5\u00b0(0.29), 27.2\u00b0(0.87), 29.2\u00b0(1.0), 31.6\u00b0(0.48), 34.5\u00b0(0.07), 38.1\u00b0(0.1), 41.6\u00b0(0.18), 42.1\u00b0(0.16), 42.9\u00b0(0.27), 47.6\u00b0(0.68), 48.1\u00b0(0.18), 52.7\u00b0(0.32), 56.2\u00b0(0.21), 57.5\u00b0(0.14), 58.7\u00b0(0.1), 66.4\u00b0(0.13), 78.2\u00b0(0.11), 82.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115848", "output": "6.59 6.59 6.59\n142 61 133\nCd 0.237 0.737 0.500\nSi 0.563 0.735 0.828\nSi 0.908 0.735 0.172\nP -0.042 -0.042 -0.000\nP 0.356 0.038 0.318\nP 0.721 0.038 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCuTe3.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.06), 26.4\u00b0(0.39), 27.0\u00b0(0.35), 28.1\u00b0(1.0), 28.7\u00b0(0.22), 31.3\u00b0(0.64), 36.0\u00b0(0.14), 39.7\u00b0(0.45), 40.7\u00b0(0.33), 43.7\u00b0(0.18), 47.4\u00b0(0.07), 48.5\u00b0(0.3), 49.1\u00b0(0.17), 50.5\u00b0(0.09), 52.3\u00b0(0.14), 53.6\u00b0(0.09), 58.1\u00b0(0.19), 65.0\u00b0(0.1), 66.5\u00b0(0.08), 79.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10669", "output": "4.44 7.76 11.39\n90 90 106\nBa 0.250 0.499 0.250\nBa 0.750 0.501 0.750\nY 0.000 0.000 0.500\nY 0.000 0.000 0.000\nCu 0.466 0.933 0.750\nCu 0.534 0.067 0.250\nTe 0.362 0.724 0.941\nTe 0.929 0.859 0.250\nTe 0.638 0.276 0.441\nTe 0.638 0.276 0.059\nTe 0.362 0.724 0.559\nTe 0.071 0.141 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YInRh2.\nThe XRD pattern shows main peaks at: 38.3\u00b0(1.0), 55.4\u00b0(0.17), 69.3\u00b0(0.34), 82.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40041", "output": "4.69 4.69 4.69\n60 60 60\nY 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nRh 0.000 0.000 -0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaRhO.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.65), 19.8\u00b0(0.21), 23.3\u00b0(0.59), 27.3\u00b0(0.2), 28.1\u00b0(0.3), 31.5\u00b0(0.39), 33.9\u00b0(0.33), 36.9\u00b0(0.45), 37.8\u00b0(0.1), 40.5\u00b0(0.14), 44.6\u00b0(0.14), 45.2\u00b0(0.12), 47.0\u00b0(0.09), 47.7\u00b0(0.12), 49.2\u00b0(0.19), 50.0\u00b0(0.2), 55.6\u00b0(0.1), 60.2\u00b0(0.12), 63.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136281", "output": "6.35 6.35 4.76\n90 90 90\nCa 0.334 0.000 0.000\nRh -0.069 -0.127 0.000\nO 0.001 0.343 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CuTe4.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.1), 29.4\u00b0(0.44), 30.6\u00b0(1.0), 31.3\u00b0(0.18), 35.8\u00b0(0.22), 36.5\u00b0(0.11), 37.5\u00b0(0.13), 37.8\u00b0(0.17), 38.5\u00b0(0.49), 40.4\u00b0(0.09), 41.2\u00b0(0.12), 45.1\u00b0(0.07), 47.1\u00b0(0.35), 49.2\u00b0(0.29), 54.6\u00b0(0.11), 58.3\u00b0(0.15), 62.3\u00b0(0.08), 63.6\u00b0(0.08), 70.1\u00b0(0.11), 76.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155226", "output": "7.73 7.73 6.78\n115 115 27\nNb 0.255 0.255 0.187\nNb 0.745 0.745 0.813\nCu 0.000 0.000 -0.000\nTe 0.902 0.902 0.240\nTe 0.642 0.642 0.316\nTe 0.358 0.358 0.684\nTe 0.098 0.098 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2AgOs.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 53.7\u00b0(0.18), 67.2\u00b0(0.37), 79.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40028", "output": "4.83 4.83 4.83\n60 60 60\nLu 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoO3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.62), 28.5\u00b0(1.0), 35.1\u00b0(0.06), 40.7\u00b0(0.35), 45.8\u00b0(0.31), 50.4\u00b0(0.39), 58.9\u00b0(0.2), 62.9\u00b0(0.15), 66.7\u00b0(0.17), 74.1\u00b0(0.07), 77.7\u00b0(0.07), 81.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110436", "output": "4.43 4.43 4.43\n90 90 90\nK 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNdPd2.\nThe XRD pattern shows main peaks at: 36.0\u00b0(1.0), 51.8\u00b0(0.17), 64.7\u00b0(0.35), 76.3\u00b0(0.1), 87.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107701", "output": "4.99 4.99 4.99\n60 60 60\nYb 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhN2.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 36.7\u00b0(0.89), 38.8\u00b0(0.93), 44.8\u00b0(0.22), 54.5\u00b0(0.57), 59.2\u00b0(0.49), 61.3\u00b0(0.17), 66.1\u00b0(0.16), 72.8\u00b0(0.12), 73.4\u00b0(0.16), 77.9\u00b0(0.1), 78.6\u00b0(0.06), 83.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17665", "output": "2.83 4.04 4.89\n90 90 90\nRh 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nN 0.500 0.376 0.914\nN 0.500 0.624 0.086\nN 0.000 0.124 0.414\nN 0.000 0.876 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuOF.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 25.7\u00b0(0.35), 33.7\u00b0(0.47), 36.1\u00b0(0.37), 38.9\u00b0(0.13), 42.8\u00b0(0.39), 48.4\u00b0(0.16), 50.2\u00b0(0.16), 52.4\u00b0(0.22), 55.6\u00b0(0.16), 63.7\u00b0(0.11), 72.3\u00b0(0.06), 74.4\u00b0(0.05), 76.7\u00b0(0.07), 77.5\u00b0(0.07), 80.8\u00b0(0.07), 82.2\u00b0(0.09), 83.9\u00b0(0.06), 86.4\u00b0(0.1), 87.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121298", "output": "2.66 2.66 6.94\n90 90 90\nAu 0.000 0.000 0.331\nO 0.000 0.000 -0.039\nF 0.000 0.000 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaI2.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.76), 26.1\u00b0(0.45), 26.8\u00b0(0.28), 27.4\u00b0(1.0), 30.1\u00b0(0.52), 31.2\u00b0(0.23), 31.8\u00b0(0.32), 33.4\u00b0(0.16), 33.9\u00b0(0.5), 34.5\u00b0(0.36), 35.7\u00b0(0.15), 36.4\u00b0(0.19), 43.7\u00b0(0.15), 46.7\u00b0(0.14), 48.3\u00b0(0.12), 49.1\u00b0(0.27), 50.2\u00b0(0.12), 55.0\u00b0(0.22), 55.6\u00b0(0.12), 56.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12507", "output": "5.30 8.91 10.74\n90 90 90\nBa 0.250 0.748 0.620\nBa 0.750 0.252 0.380\nBa 0.250 0.248 0.880\nBa 0.750 0.752 0.120\nI 0.250 0.527 0.332\nI 0.750 0.473 0.668\nI 0.250 0.027 0.168\nI 0.750 0.973 0.832\nI 0.750 0.856 0.430\nI 0.250 0.144 0.570\nI 0.750 0.356 0.070\nI 0.250 0.644 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPd3.\nThe XRD pattern shows main peaks at: 38.4\u00b0(1.0), 44.6\u00b0(0.48), 64.9\u00b0(0.29), 78.0\u00b0(0.36), 82.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126515", "output": "4.06 4.06 4.06\n90 90 90\nSb 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCl.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.67), 31.4\u00b0(1.0), 37.0\u00b0(0.38), 44.9\u00b0(0.18), 49.2\u00b0(0.18), 55.8\u00b0(0.38), 59.5\u00b0(0.13), 65.4\u00b0(0.11), 68.8\u00b0(0.12), 74.4\u00b0(0.16), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66387", "output": "5.70 5.70 5.70\n60 60 60\nBa 0.750 0.750 0.750\nY 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHgW2.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 42.9\u00b0(0.25), 56.0\u00b0(0.24), 61.5\u00b0(0.17), 62.2\u00b0(0.09), 73.2\u00b0(0.24), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69355", "output": "4.22 4.22 5.24\n90 90 90\nBa 0.500 0.500 0.500\nHg 0.000 0.000 0.500\nW 0.500 0.000 0.000\nW 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmMg2Sc.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.37), 24.0\u00b0(0.42), 34.2\u00b0(1.0), 40.4\u00b0(0.21), 42.2\u00b0(0.12), 49.2\u00b0(0.17), 55.4\u00b0(0.05), 61.3\u00b0(0.34), 72.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99602", "output": "5.24 5.24 5.24\n60 60 60\nPm 0.000 0.000 0.000\nMg 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nSc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaW2O6.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 32.7\u00b0(0.71), 40.4\u00b0(0.13), 47.0\u00b0(0.23), 52.9\u00b0(0.42), 58.4\u00b0(0.29), 68.6\u00b0(0.15), 73.4\u00b0(0.16), 78.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90355", "output": "7.74 5.47 5.47\n60 45 45\nNa 0.500 0.000 0.000\nW 0.250 0.500 0.500\nW 0.750 0.500 0.500\nO 0.000 0.500 0.000\nO 0.500 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCdCu.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 35.1\u00b0(0.79), 36.0\u00b0(0.61), 41.0\u00b0(0.23), 42.5\u00b0(0.16), 44.7\u00b0(0.24), 49.8\u00b0(0.13), 55.0\u00b0(0.24), 58.7\u00b0(0.29), 62.3\u00b0(0.13), 65.8\u00b0(0.27), 69.1\u00b0(0.09), 74.5\u00b0(0.09), 76.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150432", "output": "7.63 7.63 4.05\n90 90 120\nPr 0.588 -0.000 0.500\nPr -0.000 0.588 0.500\nPr 0.412 0.412 0.500\nCd 0.247 -0.000 0.000\nCd -0.000 0.247 0.000\nCd 0.753 0.753 0.000\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000\nCu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2AgHg.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.14), 17.9\u00b0(0.52), 23.7\u00b0(1.0), 25.4\u00b0(0.31), 28.5\u00b0(0.41), 30.5\u00b0(0.36), 35.2\u00b0(0.81), 36.3\u00b0(0.46), 39.0\u00b0(0.1), 39.7\u00b0(0.56), 40.2\u00b0(0.73), 41.8\u00b0(0.32), 44.4\u00b0(0.37), 52.1\u00b0(0.08), 59.1\u00b0(0.15), 63.5\u00b0(0.29), 64.7\u00b0(0.14), 70.7\u00b0(0.09), 74.9\u00b0(0.1), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79737", "output": "16.92 14.13 12.78\n22 13 10\nY 0.444 0.203 0.104\nY 0.556 0.797 0.896\nAg 0.000 0.000 0.000\nHg 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.24), 23.2\u00b0(0.8), 27.5\u00b0(0.37), 31.8\u00b0(0.23), 34.1\u00b0(0.27), 36.2\u00b0(1.0), 44.3\u00b0(0.19), 46.1\u00b0(0.21), 47.3\u00b0(0.16), 56.7\u00b0(0.16), 62.4\u00b0(0.2), 67.9\u00b0(0.19), 69.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39216", "output": "6.49 6.49 5.26\n90 90 120\nNa 0.333 0.667 0.750\nNa 0.667 0.333 0.250\nLi 0.686 0.843 0.250\nLi 0.157 0.843 0.250\nLi 0.157 0.314 0.250\nLi 0.314 0.157 0.750\nLi 0.843 0.157 0.750\nLi 0.843 0.686 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InTeO3.\nThe XRD pattern shows main peaks at: 30.2\u00b0(1.0), 43.2\u00b0(0.32), 53.6\u00b0(0.41), 62.7\u00b0(0.19), 71.2\u00b0(0.17), 79.2\u00b0(0.07), 87.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184174", "output": "4.19 4.19 4.19\n90 90 90\nIn 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3InAg4.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.05), 26.7\u00b0(0.24), 38.1\u00b0(1.0), 55.0\u00b0(0.19), 68.9\u00b0(0.26), 81.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99617", "output": "8.20 8.20 8.20\n33 33 33\nMg 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nAg 0.872 0.872 0.872\nAg 0.378 0.378 0.378\nAg 0.128 0.128 0.128\nAg 0.622 0.622 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi2Bi.\nThe XRD pattern shows main peaks at: 22.1\u00b0(1.0), 25.6\u00b0(0.73), 36.5\u00b0(0.7), 43.0\u00b0(0.52), 45.1\u00b0(0.22), 52.5\u00b0(0.14), 57.6\u00b0(0.22), 59.3\u00b0(0.32), 65.6\u00b0(0.28), 70.2\u00b0(0.17), 77.5\u00b0(0.08), 81.7\u00b0(0.19), 83.1\u00b0(0.14), 88.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22724", "output": "4.93 4.93 4.93\n60 60 60\nNa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSe.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.06), 33.4\u00b0(1.0), 47.9\u00b0(0.71), 59.6\u00b0(0.21), 70.1\u00b0(0.11), 79.9\u00b0(0.3), 89.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19923", "output": "3.80 3.80 3.80\n60 59 60\nMn 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CuRh.\nThe XRD pattern shows main peaks at: 36.9\u00b0(1.0), 53.2\u00b0(0.16), 66.5\u00b0(0.32), 78.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79974", "output": "4.87 4.87 4.87\n60 60 60\nY 0.500 0.500 0.500\nY 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgCoF6.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.14), 17.6\u00b0(0.1), 25.0\u00b0(0.41), 29.4\u00b0(1.0), 29.7\u00b0(0.97), 30.6\u00b0(0.19), 31.0\u00b0(0.15), 35.8\u00b0(0.12), 46.7\u00b0(0.26), 47.3\u00b0(0.15), 51.4\u00b0(0.54), 52.1\u00b0(0.16), 60.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133421", "output": "7.11 7.11 7.11\n119 120 89\nRb 0.371 0.621 0.750\nRb 0.629 0.379 0.250\nMg -0.000 0.000 0.500\nMg 0.000 0.500 0.000\nCo 0.000 0.000 0.000\nCo 0.500 0.000 0.500\nF 0.082 0.936 0.771\nF 0.665 0.310 0.729\nF 0.078 0.328 0.750\nF 0.687 0.937 0.750\nF 0.918 0.690 0.854\nF 0.335 0.690 0.271\nF 0.918 0.064 0.229\nF 0.665 0.936 0.354\nF 0.922 0.672 0.250\nF 0.313 0.063 0.250\nF 0.335 0.064 0.646\nF 0.082 0.310 0.146"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSb2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.05), 24.5\u00b0(0.17), 27.9\u00b0(0.11), 29.6\u00b0(0.5), 32.0\u00b0(1.0), 34.0\u00b0(0.41), 40.6\u00b0(0.52), 43.0\u00b0(0.09), 47.4\u00b0(0.19), 57.7\u00b0(0.11), 59.0\u00b0(0.1), 67.5\u00b0(0.25), 69.9\u00b0(0.1), 87.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171067", "output": "4.47 4.47 18.62\n90 90 91\nLa 0.365 0.365 0.890\nLa 0.635 0.635 0.110\nLa 0.135 0.135 0.390\nLa 0.865 0.865 0.610\nSb 0.369 0.369 0.563\nSb 0.631 0.631 0.437\nSb 0.131 0.131 0.063\nSb 0.869 0.869 0.937\nSb 0.880 0.380 0.750\nSb 0.620 0.120 0.250\nSb 0.120 0.620 0.250\nSb 0.380 0.880 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YErCu2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.08), 25.9\u00b0(0.11), 36.9\u00b0(1.0), 53.2\u00b0(0.17), 66.5\u00b0(0.34), 78.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100257", "output": "4.87 4.87 4.87\n60 60 60\nY 0.000 0.000 0.000\nEr 0.500 0.500 0.500\nCu 0.750 0.750 0.750\nCu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAsS.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.06), 21.1\u00b0(0.07), 24.9\u00b0(0.92), 32.0\u00b0(0.16), 33.8\u00b0(0.6), 38.7\u00b0(1.0), 46.0\u00b0(0.41), 53.0\u00b0(0.23), 67.0\u00b0(0.14), 77.2\u00b0(0.1), 80.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171047", "output": "3.95 3.95 16.84\n90 90 89\nCe 0.750 0.250 0.143\nCe 0.750 0.250 0.643\nCe 0.250 0.750 0.857\nCe 0.250 0.750 0.357\nAs 0.750 0.750 0.500\nAs 0.750 0.750 0.000\nAs 0.250 0.250 0.500\nAs 0.250 0.250 -0.000\nS 0.750 0.250 0.316\nS 0.750 0.250 0.816\nS 0.250 0.750 0.684\nS 0.250 0.750 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMo2O8.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 25.0\u00b0(0.38), 29.6\u00b0(0.24), 30.9\u00b0(0.38), 36.7\u00b0(0.05), 37.7\u00b0(0.16), 39.1\u00b0(0.15), 47.8\u00b0(0.14), 48.9\u00b0(0.12), 49.8\u00b0(0.14), 51.2\u00b0(0.07), 52.3\u00b0(0.09), 53.3\u00b0(0.08), 58.0\u00b0(0.1), 59.3\u00b0(0.1), 61.5\u00b0(0.1), 64.3\u00b0(0.06), 69.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151650", "output": "5.81 5.81 5.47\n87 87 62\nZr 0.000 0.000 0.000\nMo 0.339 0.339 0.687\nMo 0.661 0.661 0.313\nO 0.858 0.351 0.178\nO 0.649 0.142 0.822\nO 0.142 0.649 0.822\nO 0.351 0.858 0.178\nO 0.158 0.158 0.726\nO 0.842 0.842 0.274\nO 0.377 0.377 0.377\nO 0.623 0.623 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnHg.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.41), 23.0\u00b0(0.61), 23.9\u00b0(0.2), 31.3\u00b0(0.92), 36.6\u00b0(1.0), 43.7\u00b0(0.71), 47.0\u00b0(0.16), 48.9\u00b0(0.27), 52.0\u00b0(0.06), 61.0\u00b0(0.45), 62.6\u00b0(0.26), 65.9\u00b0(0.18), 70.8\u00b0(0.19), 77.8\u00b0(0.11), 82.4\u00b0(0.13), 84.8\u00b0(0.19), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35056", "output": "4.91 4.91 7.73\n90 90 120\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nSn 0.333 0.667 0.250\nSn 0.667 0.333 0.750\nHg 0.333 0.667 0.750\nHg 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu2P2.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.38), 30.3\u00b0(0.26), 31.7\u00b0(0.71), 34.8\u00b0(1.0), 44.7\u00b0(0.42), 50.9\u00b0(0.09), 54.9\u00b0(0.19), 55.8\u00b0(0.28), 56.7\u00b0(0.35), 63.0\u00b0(0.06), 65.0\u00b0(0.14), 73.4\u00b0(0.08), 74.2\u00b0(0.05), 75.9\u00b0(0.2), 80.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183582", "output": "6.56 6.56 6.56\n144 144 51\nBa 0.000 0.000 -0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nP 0.645 0.645 -0.000\nP 0.355 0.355 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlGa4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.3), 22.5\u00b0(0.32), 32.0\u00b0(0.31), 37.7\u00b0(1.0), 39.4\u00b0(0.35), 50.2\u00b0(0.08), 51.6\u00b0(0.14), 57.0\u00b0(0.12), 60.8\u00b0(0.34), 66.8\u00b0(0.2), 70.3\u00b0(0.05), 71.5\u00b0(0.07), 76.0\u00b0(0.05), 79.4\u00b0(0.11), 80.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65134", "output": "5.60 5.60 5.60\n60 60 60\nBe 0.000 0.000 0.000\nTl 0.250 0.250 0.250\nGa 0.123 0.626 0.626\nGa 0.626 0.626 0.626\nGa 0.626 0.123 0.626\nGa 0.626 0.626 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNi2Sn.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.08), 41.1\u00b0(1.0), 59.6\u00b0(0.16), 74.9\u00b0(0.31), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15221", "output": "4.39 4.39 4.39\n60 60 60\nNb 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSbS2.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.86), 32.0\u00b0(1.0), 32.9\u00b0(0.45), 45.9\u00b0(0.35), 46.6\u00b0(0.65), 54.6\u00b0(0.25), 55.8\u00b0(0.12), 57.6\u00b0(0.33), 66.9\u00b0(0.11), 74.0\u00b0(0.05), 75.0\u00b0(0.1), 76.1\u00b0(0.15), 76.6\u00b0(0.14), 78.1\u00b0(0.13), 85.4\u00b0(0.2), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100044", "output": "3.95 3.95 5.44\n90 90 90\nAg 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nS 0.000 0.000 0.500\nS 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiNiPt.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.49), 32.3\u00b0(0.84), 46.3\u00b0(1.0), 54.9\u00b0(0.26), 57.5\u00b0(0.2), 67.5\u00b0(0.15), 76.8\u00b0(0.27), 85.8\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193993", "output": "3.92 3.92 3.92\n59 60 59\nNi -0.000 -0.000 0.000\nSi 0.750 0.750 0.750\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSeO4.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 27.3\u00b0(0.61), 34.8\u00b0(0.98), 36.5\u00b0(0.29), 38.5\u00b0(0.07), 40.7\u00b0(0.09), 48.4\u00b0(0.13), 49.2\u00b0(0.54), 53.3\u00b0(0.35), 56.4\u00b0(0.17), 61.3\u00b0(0.1), 62.0\u00b0(0.12), 64.5\u00b0(0.26), 66.7\u00b0(0.09), 68.4\u00b0(0.08), 71.6\u00b0(0.11), 73.5\u00b0(0.09), 81.3\u00b0(0.07), 84.6\u00b0(0.09), 88.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183905", "output": "4.98 4.98 3.02\n90 90 98\nAg -0.000 0.000 0.000\nSe 0.500 0.500 0.500\nO 0.667 0.333 0.000\nO 0.782 0.782 0.500\nO 0.333 0.667 0.000\nO 0.218 0.218 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2FeAs.\nThe XRD pattern shows main peaks at: 40.6\u00b0(1.0), 58.7\u00b0(0.14), 73.8\u00b0(0.28), 87.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75773", "output": "4.45 4.45 4.45\n60 60 60\nGa 0.000 0.000 0.000\nGa 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSeCl.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.76), 20.9\u00b0(0.07), 30.5\u00b0(1.0), 31.6\u00b0(0.32), 32.3\u00b0(0.21), 37.2\u00b0(0.06), 42.5\u00b0(0.1), 43.6\u00b0(0.38), 44.4\u00b0(0.52), 45.0\u00b0(0.08), 53.2\u00b0(0.2), 54.8\u00b0(0.28), 62.5\u00b0(0.11), 63.4\u00b0(0.12), 71.9\u00b0(0.15), 72.5\u00b0(0.11), 79.3\u00b0(0.06), 80.7\u00b0(0.17), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138637", "output": "2.93 2.93 8.51\n90 90 90\nNb 0.000 0.000 0.661\nSe 0.000 0.000 -0.027\nCl 0.000 0.000 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrO3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 20.7\u00b0(0.21), 21.6\u00b0(0.35), 24.1\u00b0(0.25), 28.1\u00b0(0.16), 32.8\u00b0(0.08), 36.8\u00b0(0.28), 44.7\u00b0(0.68), 48.7\u00b0(0.07), 59.0\u00b0(0.09), 64.5\u00b0(0.19), 65.0\u00b0(0.21), 68.5\u00b0(0.08), 82.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46254", "output": "4.96 4.96 5.02\n80 99 60\nLi 0.500 0.500 0.500\nLi 0.840 0.840 0.500\nLi 0.160 0.160 0.500\nLi 0.000 0.000 0.000\nCr 0.333 0.333 -0.000\nCr 0.667 0.667 0.000\nO 0.280 0.720 0.769\nO 0.076 0.566 0.226\nO 0.434 0.924 0.226\nO 0.924 0.434 0.774\nO 0.566 0.076 0.774\nO 0.720 0.280 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ga2Ge3.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.35), 30.7\u00b0(0.65), 31.3\u00b0(0.42), 32.3\u00b0(0.47), 32.7\u00b0(0.26), 36.4\u00b0(1.0), 36.8\u00b0(0.56), 37.5\u00b0(0.63), 38.2\u00b0(0.7), 38.7\u00b0(0.29), 42.4\u00b0(0.43), 42.8\u00b0(0.37), 50.2\u00b0(0.18), 51.0\u00b0(0.17), 53.0\u00b0(0.24), 54.6\u00b0(0.32), 62.4\u00b0(0.32), 67.3\u00b0(0.14), 73.4\u00b0(0.15), 75.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178244", "output": "5.95 5.95 9.42\n90 90 102\nEr 0.653 0.653 0.250\nEr 0.347 0.347 0.750\nEr 0.198 0.802 0.000\nEr 0.802 0.198 0.000\nEr 0.802 0.198 0.500\nEr 0.198 0.802 0.500\nGa 0.322 0.322 0.049\nGa 0.678 0.678 0.951\nGa 0.678 0.678 0.549\nGa 0.322 0.322 0.451\nGe 0.496 0.091 0.250\nGe 0.504 0.909 0.750\nGe 0.091 0.496 0.250\nGe 0.909 0.504 0.750\nGe 0.041 0.041 0.250\nGe 0.959 0.959 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaYCl6.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.21), 23.8\u00b0(0.91), 29.3\u00b0(0.55), 33.9\u00b0(1.0), 41.8\u00b0(0.37), 48.7\u00b0(0.66), 60.7\u00b0(0.21), 71.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103576", "output": "7.48 7.48 7.48\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nY 0.000 0.000 0.000\nCl 0.753 0.247 0.247\nCl 0.247 0.247 0.753\nCl 0.247 0.753 0.753\nCl 0.247 0.753 0.247\nCl 0.753 0.247 0.753\nCl 0.753 0.753 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlZn.\nThe XRD pattern shows main peaks at: 11.8\u00b0(1.0), 23.8\u00b0(0.39), 29.9\u00b0(0.84), 32.3\u00b0(0.41), 36.0\u00b0(0.21), 38.6\u00b0(0.45), 42.8\u00b0(0.32), 44.6\u00b0(0.18), 47.5\u00b0(0.43), 49.6\u00b0(0.21), 57.2\u00b0(0.24), 62.1\u00b0(0.13), 63.5\u00b0(0.06), 67.5\u00b0(0.08), 70.5\u00b0(0.23), 71.8\u00b0(0.09), 74.0\u00b0(0.12), 75.6\u00b0(0.13), 78.4\u00b0(0.08), 81.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134152", "output": "2.99 2.99 7.48\n90 90 90\nBe 0.000 0.000 0.309\nTl 0.000 0.000 0.642\nZn 0.000 0.000 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCo.\nThe XRD pattern shows main peaks at: 45.2\u00b0(1.0), 65.8\u00b0(0.13), 83.5\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129453", "output": "2.84 2.84 2.84\n90 90 90\nCr 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBH.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.56), 33.2\u00b0(1.0), 34.3\u00b0(0.22), 38.4\u00b0(0.42), 41.3\u00b0(0.79), 48.3\u00b0(0.33), 58.5\u00b0(0.34), 61.1\u00b0(0.19), 66.0\u00b0(0.19), 66.9\u00b0(0.3), 68.9\u00b0(0.11), 74.1\u00b0(0.12), 89.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191882", "output": "3.15 3.15 6.34\n90 104 120\nNb 0.823 0.412 0.235\nNb 0.177 0.588 0.765\nB 0.332 0.166 0.498\nB 0.668 0.834 0.502\nH 0.607 0.304 0.911\nH 0.393 0.696 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4InFe.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.2), 25.5\u00b0(0.16), 30.0\u00b0(1.0), 31.4\u00b0(0.54), 36.4\u00b0(0.12), 39.8\u00b0(0.06), 45.0\u00b0(0.06), 47.9\u00b0(0.33), 52.4\u00b0(0.33), 55.0\u00b0(0.05), 61.6\u00b0(0.12), 62.4\u00b0(0.22), 73.7\u00b0(0.22), 77.3\u00b0(0.05), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66145", "output": "6.98 6.98 6.98\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nIn 0.000 0.000 0.000\nFe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpCo3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.5), 34.1\u00b0(0.44), 42.1\u00b0(1.0), 49.0\u00b0(0.48), 55.2\u00b0(0.22), 61.0\u00b0(0.17), 71.8\u00b0(0.3), 76.9\u00b0(0.12), 81.9\u00b0(0.08), 86.9\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110829", "output": "3.72 3.72 3.72\n90 90 90\nNp 0.000 0.000 0.000\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrP.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.23), 28.6\u00b0(0.45), 31.2\u00b0(0.07), 35.1\u00b0(1.0), 40.0\u00b0(0.31), 45.7\u00b0(0.19), 49.0\u00b0(0.45), 57.6\u00b0(0.15), 61.7\u00b0(0.18), 65.0\u00b0(0.07), 82.5\u00b0(0.16), 85.5\u00b0(0.07), 89.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16494", "output": "3.72 3.72 12.62\n90 90 120\nZr 0.333 0.667 0.384\nZr 0.667 0.333 0.884\nZr 0.667 0.333 0.616\nZr 0.333 0.667 0.116\nP 0.667 0.333 0.250\nP 0.333 0.667 0.750\nP 0.000 0.000 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPb3.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.17), 25.6\u00b0(0.14), 31.4\u00b0(1.0), 36.4\u00b0(0.47), 40.9\u00b0(0.09), 45.0\u00b0(0.07), 52.5\u00b0(0.38), 62.5\u00b0(0.44), 65.6\u00b0(0.13), 77.4\u00b0(0.06), 85.9\u00b0(0.18), 88.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126370", "output": "4.93 4.93 4.93\n90 90 90\nCa 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbIr.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.09), 31.0\u00b0(0.09), 38.8\u00b0(1.0), 44.5\u00b0(0.32), 46.5\u00b0(0.14), 50.5\u00b0(0.05), 64.7\u00b0(0.11), 66.3\u00b0(0.19), 78.1\u00b0(0.26), 81.0\u00b0(0.12), 83.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19681", "output": "3.91 4.08 4.08\n90 90 90\nNb 0.500 0.500 0.000\nNb 0.500 0.000 0.500\nIr 0.000 0.500 0.500\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZn2Cu.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 12.7\u00b0(0.39), 17.9\u00b0(0.17), 21.1\u00b0(0.23), 22.0\u00b0(0.22), 25.6\u00b0(0.08), 27.7\u00b0(0.13), 31.4\u00b0(0.09), 33.3\u00b0(0.1), 35.9\u00b0(0.11), 38.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81275", "output": "10.53 10.04 10.04\n59 58 58\nSc 0.000 0.000 0.000\nZn 0.729 -0.000 -0.000\nZn 0.271 0.000 0.000\nCu 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgAsO4.\nThe XRD pattern shows main peaks at: 23.8\u00b0(1.0), 32.4\u00b0(0.22), 40.5\u00b0(0.43), 42.4\u00b0(0.34), 46.4\u00b0(0.18), 52.8\u00b0(0.09), 56.9\u00b0(0.06), 63.3\u00b0(0.13), 64.7\u00b0(0.25), 67.0\u00b0(0.1), 72.9\u00b0(0.08), 77.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117654", "output": "4.67 4.67 4.67\n107 107 114\nAg 0.750 0.250 0.500\nAs 0.000 0.000 0.000\nO 0.024 0.033 0.645\nO 0.387 0.378 0.355\nO -0.033 0.613 -0.009\nO 0.622 -0.024 0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHO.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.25), 33.0\u00b0(1.0), 36.2\u00b0(0.25), 49.9\u00b0(0.06), 52.1\u00b0(0.21), 56.8\u00b0(0.19), 63.1\u00b0(0.16), 76.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54760", "output": "3.51 3.51 4.28\n89 90 89\nLi 0.445 0.555 0.016\nLi 0.945 0.055 0.016\nH 0.947 0.553 0.445\nH 0.444 0.056 0.588\nO 0.946 0.554 0.217\nO 0.445 0.055 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiSbSe.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.11), 32.5\u00b0(1.0), 35.7\u00b0(0.7), 41.5\u00b0(0.11), 49.1\u00b0(0.56), 53.7\u00b0(0.21), 55.9\u00b0(0.42), 60.2\u00b0(0.07), 70.1\u00b0(0.22), 72.0\u00b0(0.09), 81.2\u00b0(0.14), 84.9\u00b0(0.19), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21626", "output": "6.15 6.15 6.15\n90 90 90\nNi 0.992 0.992 0.992\nNi 0.508 0.008 0.492\nNi 0.492 0.508 0.008\nNi 0.008 0.492 0.508\nSb 0.370 0.130 0.870\nSb 0.870 0.370 0.130\nSb 0.630 0.630 0.630\nSb 0.130 0.870 0.370\nSe 0.875 0.125 0.625\nSe 0.125 0.625 0.875\nSe 0.625 0.875 0.125\nSe 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNi5P3.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.15), 27.8\u00b0(0.4), 31.0\u00b0(0.11), 31.5\u00b0(0.32), 33.6\u00b0(0.54), 34.8\u00b0(1.0), 37.2\u00b0(0.64), 38.7\u00b0(0.24), 40.7\u00b0(0.64), 42.1\u00b0(0.14), 46.0\u00b0(0.28), 47.2\u00b0(0.13), 48.8\u00b0(0.19), 50.1\u00b0(0.49), 52.2\u00b0(0.2), 52.5\u00b0(0.15), 58.2\u00b0(0.11), 61.5\u00b0(0.12), 62.0\u00b0(0.16), 65.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159273", "output": "6.14 6.14 11.52\n90 90 145\nLa 0.661 0.339 0.750\nLa 0.339 0.661 0.250\nNi 0.301 0.699 0.569\nNi 0.699 0.301 0.069\nNi 0.301 0.699 0.931\nNi 0.051 0.949 0.145\nNi 0.699 0.301 0.431\nNi 0.051 0.949 0.355\nNi 0.949 0.051 0.855\nNi 0.500 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.949 0.051 0.645\nP 0.384 0.616 0.750\nP 0.882 0.118 0.461\nP 0.118 0.882 0.961\nP 0.882 0.118 0.039\nP 0.118 0.882 0.539\nP 0.616 0.384 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRuBr.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.15), 24.4\u00b0(0.66), 31.6\u00b0(1.0), 34.0\u00b0(0.06), 37.0\u00b0(0.11), 40.4\u00b0(0.7), 45.3\u00b0(0.36), 49.5\u00b0(0.18), 50.1\u00b0(0.07), 52.2\u00b0(0.32), 59.9\u00b0(0.11), 60.5\u00b0(0.14), 66.0\u00b0(0.11), 69.8\u00b0(0.09), 71.5\u00b0(0.13), 73.1\u00b0(0.1), 75.1\u00b0(0.14), 80.3\u00b0(0.2), 81.8\u00b0(0.08), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134009", "output": "2.83 2.83 7.28\n90 90 90\nBe 0.000 0.000 0.327\nRu 0.000 0.000 0.606\nBr 0.000 0.000 0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.22), 24.9\u00b0(0.25), 26.6\u00b0(1.0), 34.5\u00b0(0.17), 41.2\u00b0(0.19), 45.0\u00b0(0.23), 48.8\u00b0(0.25), 49.8\u00b0(0.17), 62.7\u00b0(0.08), 66.6\u00b0(0.13), 67.7\u00b0(0.09), 70.5\u00b0(0.06), 77.8\u00b0(0.09), 80.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78405", "output": "4.37 4.38 7.14\n90 90 119\nBa 0.834 0.168 0.750\nBa 0.166 0.832 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsPd.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 57.3\u00b0(0.17), 71.9\u00b0(0.35), 85.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184796", "output": "3.22 3.22 3.22\n90 90 90\nAs 0.525 0.500 0.500\nPd 0.025 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuHgPb.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.14), 32.1\u00b0(0.89), 34.9\u00b0(1.0), 43.4\u00b0(0.21), 48.2\u00b0(0.32), 51.2\u00b0(0.08), 60.9\u00b0(0.32), 62.6\u00b0(0.18), 63.5\u00b0(0.23), 73.8\u00b0(0.12), 82.8\u00b0(0.13), 85.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85172", "output": "5.14 5.14 7.14\n90 90 120\nEu 0.000 0.000 0.744\nEu -0.000 -0.000 0.244\nHg 0.667 0.333 0.540\nHg 0.333 0.667 0.040\nPb 0.667 0.333 0.986\nPb 0.333 0.667 0.486"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn4TeSe3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.19), 28.4\u00b0(0.26), 29.4\u00b0(1.0), 30.1\u00b0(0.48), 36.5\u00b0(0.36), 38.8\u00b0(0.07), 39.6\u00b0(0.13), 41.8\u00b0(0.18), 42.3\u00b0(0.22), 45.2\u00b0(0.11), 47.1\u00b0(0.07), 48.0\u00b0(0.27), 49.4\u00b0(0.06), 52.7\u00b0(0.22), 59.3\u00b0(0.06), 64.0\u00b0(0.06), 69.4\u00b0(0.09), 72.3\u00b0(0.07), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110542", "output": "4.28 4.64 11.89\n89 90 90\nSn 0.500 0.577 0.624\nSn 0.500 0.885 0.120\nSn 0.000 0.379 0.373\nSn 0.000 0.137 0.891\nTe 0.000 0.025 0.642\nSe 0.500 0.529 0.858\nSe 0.500 0.980 0.350\nSe 0.000 0.486 0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy6FeTe2.\nThe XRD pattern shows main peaks at: 31.4\u00b0(1.0), 33.0\u00b0(0.75), 33.8\u00b0(0.65), 37.6\u00b0(0.3), 40.4\u00b0(0.32), 46.1\u00b0(0.2), 51.5\u00b0(0.19), 57.9\u00b0(0.31), 61.0\u00b0(0.41), 64.0\u00b0(0.17), 76.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16250", "output": "8.29 8.29 3.93\n90 90 120\nDy 0.000 0.396 0.500\nDy 0.604 0.604 0.500\nDy 0.396 0.000 0.500\nDy 0.766 -0.000 0.000\nDy 0.234 0.234 0.000\nDy -0.000 0.766 0.000\nFe 0.000 0.000 0.500\nTe 0.333 0.667 0.000\nTe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.31), 27.2\u00b0(1.0), 35.4\u00b0(0.15), 48.3\u00b0(0.28), 48.9\u00b0(0.23), 50.5\u00b0(0.1), 64.6\u00b0(0.15), 73.0\u00b0(0.11), 76.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92453", "output": "4.50 4.49 4.50\n59 73 81\nNi 0.250 0.000 0.250\nNi 0.750 0.000 0.750\nO 0.000 0.302 0.349\nO 0.500 0.302 0.849\nO 0.500 0.698 0.151\nO -0.000 0.698 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiRhPt.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.19), 31.5\u00b0(0.83), 45.2\u00b0(1.0), 56.2\u00b0(0.24), 65.9\u00b0(0.16), 74.9\u00b0(0.3), 83.5\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194188", "output": "4.01 4.01 4.01\n60 60 60\nSi 0.750 0.750 0.750\nRh 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Cu3Ge.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.53), 20.7\u00b0(0.32), 21.8\u00b0(0.44), 22.8\u00b0(0.31), 23.4\u00b0(0.15), 38.9\u00b0(0.38), 39.3\u00b0(0.18), 41.1\u00b0(0.53), 42.0\u00b0(1.0), 42.3\u00b0(0.87), 43.6\u00b0(0.57), 44.5\u00b0(0.5), 46.5\u00b0(0.62), 49.2\u00b0(0.16), 53.2\u00b0(0.28), 54.6\u00b0(0.16), 67.1\u00b0(0.2), 71.8\u00b0(0.24), 73.0\u00b0(0.15), 75.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141435", "output": "5.02 5.02 8.14\n90 90 117\nMg 0.332 0.668 0.292\nMg 0.674 0.326 0.177\nMg 0.674 0.326 0.823\nMg 0.332 0.668 0.708\nCu 0.822 0.178 0.500\nCu 0.666 0.821 0.000\nCu 0.179 0.334 0.000\nCu 0.173 0.827 0.000\nCu 0.998 0.002 0.248\nCu 0.998 0.002 0.752\nGe 0.330 0.177 0.500\nGe 0.823 0.670 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Tc.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.22), 23.5\u00b0(0.19), 28.9\u00b0(1.0), 33.5\u00b0(0.5), 37.6\u00b0(0.12), 41.4\u00b0(0.09), 48.1\u00b0(0.3), 51.3\u00b0(0.07), 57.2\u00b0(0.34), 59.9\u00b0(0.1), 65.3\u00b0(0.05), 77.9\u00b0(0.15), 80.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125074", "output": "5.35 5.35 5.35\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRhCl2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.82), 27.4\u00b0(0.45), 31.3\u00b0(0.48), 35.4\u00b0(0.26), 37.4\u00b0(0.19), 40.7\u00b0(1.0), 48.0\u00b0(0.12), 49.6\u00b0(0.16), 53.9\u00b0(0.21), 56.4\u00b0(0.11), 61.5\u00b0(0.11), 62.2\u00b0(0.26), 63.7\u00b0(0.24), 65.4\u00b0(0.06), 66.1\u00b0(0.08), 75.0\u00b0(0.08), 79.7\u00b0(0.06), 88.1\u00b0(0.1), 89.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71651", "output": "6.19 6.19 6.19\n148 148 45\nBe 0.750 0.250 0.500\nRh 0.500 0.500 0.000\nCl 0.000 0.000 0.000\nCl 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTlO2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 29.3\u00b0(0.32), 30.0\u00b0(0.46), 31.2\u00b0(0.76), 35.6\u00b0(0.93), 38.6\u00b0(0.19), 45.9\u00b0(0.21), 50.0\u00b0(0.32), 52.5\u00b0(0.28), 54.7\u00b0(0.21), 59.0\u00b0(0.15), 61.2\u00b0(0.25), 62.3\u00b0(0.11), 65.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1585", "output": "6.42 6.42 6.42\n31 31 31\nK 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.733 0.733 0.733\nO 0.267 0.267 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm10Sb3Se7.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.1), 29.7\u00b0(1.0), 42.5\u00b0(0.68), 52.7\u00b0(0.09), 69.9\u00b0(0.18), 77.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133185", "output": "11.26 11.26 7.36\n83 83 141\nSm 0.247 0.247 0.743\nSm 0.557 0.950 0.236\nSm 0.652 0.853 0.748\nSm 0.950 0.557 0.236\nSm 0.050 0.443 0.764\nSm 0.147 0.348 0.252\nSm 0.443 0.050 0.764\nSm 0.753 0.753 0.257\nSm 0.853 0.652 0.748\nSm 0.348 0.147 0.252\nSb 0.500 0.500 0.000\nSb 0.203 0.797 0.500\nSb 0.797 0.203 0.500\nSe 0.700 0.300 -0.000\nSe 0.903 0.097 0.000\nSe 0.400 0.600 0.500\nSe -0.000 -0.000 0.500\nSe 0.600 0.400 0.500\nSe 0.097 0.903 -0.000\nSe 0.300 0.700 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YVO4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.07), 29.6\u00b0(1.0), 31.9\u00b0(0.12), 35.5\u00b0(0.15), 40.7\u00b0(0.1), 46.9\u00b0(0.06), 48.4\u00b0(0.28), 51.1\u00b0(0.13), 55.4\u00b0(0.16), 60.2\u00b0(0.27), 61.5\u00b0(0.11), 77.8\u00b0(0.07), 78.7\u00b0(0.11), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151971", "output": "6.66 6.66 6.66\n135 135 64\nY 0.875 0.625 0.250\nY 0.125 0.375 0.750\nV 0.375 0.125 0.250\nV 0.625 0.875 0.750\nO 0.148 0.789 0.849\nO 0.440 0.299 0.651\nO 0.289 0.940 0.641\nO 0.799 0.648 0.859\nO 0.852 0.211 0.151\nO 0.560 0.701 0.349\nO 0.711 0.060 0.359\nO 0.201 0.352 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmRu2.\nThe XRD pattern shows main peaks at: 33.8\u00b0(0.37), 35.6\u00b0(0.84), 39.4\u00b0(1.0), 39.9\u00b0(0.14), 40.6\u00b0(0.74), 44.3\u00b0(0.1), 44.7\u00b0(0.11), 61.7\u00b0(0.34), 64.3\u00b0(0.23), 65.8\u00b0(0.28), 71.2\u00b0(0.26), 82.2\u00b0(0.15), 84.9\u00b0(0.08), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140174", "output": "5.30 5.30 9.04\n90 90 120\nSm 0.333 0.667 0.433\nSm 0.667 0.333 0.567\nSm 0.667 0.333 0.933\nSm 0.333 0.667 0.067\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000\nRu 0.830 0.170 0.250\nRu 0.830 0.660 0.250\nRu 0.340 0.170 0.250\nRu 0.170 0.830 0.750\nRu 0.170 0.340 0.750\nRu 0.660 0.830 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4PdPb.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.31), 30.3\u00b0(1.0), 31.6\u00b0(0.34), 45.4\u00b0(0.13), 48.3\u00b0(0.38), 52.9\u00b0(0.32), 59.7\u00b0(0.06), 62.1\u00b0(0.12), 62.9\u00b0(0.14), 72.2\u00b0(0.07), 74.4\u00b0(0.25), 85.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63929", "output": "6.93 6.93 6.93\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nPd 0.000 0.000 0.000\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPm.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 40.8\u00b0(0.21), 50.6\u00b0(0.44), 59.1\u00b0(0.14), 66.9\u00b0(0.19), 81.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128908", "output": "4.42 4.42 4.42\n90 90 90\nBa 0.500 0.500 0.500\nPm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2WCl.\nThe XRD pattern shows main peaks at: 11.7\u00b0(1.0), 23.4\u00b0(0.11), 31.6\u00b0(0.13), 33.8\u00b0(0.3), 35.5\u00b0(0.07), 39.7\u00b0(0.32), 45.3\u00b0(0.11), 46.9\u00b0(0.15), 48.2\u00b0(0.16), 51.6\u00b0(0.06), 58.8\u00b0(0.07), 68.0\u00b0(0.06), 76.2\u00b0(0.06), 79.8\u00b0(0.08), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74244", "output": "2.83 2.83 7.59\n90 90 90\nBe 0.000 0.000 0.006\nBe 0.500 0.500 0.128\nW 0.500 0.500 0.798\nCl 0.000 0.000 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AlNiO4.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.48), 21.7\u00b0(0.21), 23.0\u00b0(0.21), 24.2\u00b0(1.0), 29.0\u00b0(0.37), 32.7\u00b0(0.27), 33.4\u00b0(0.53), 36.3\u00b0(0.47), 37.5\u00b0(0.19), 38.1\u00b0(0.36), 42.7\u00b0(0.09), 47.1\u00b0(0.15), 48.1\u00b0(0.26), 50.1\u00b0(0.19), 58.8\u00b0(0.33), 60.1\u00b0(0.15), 66.1\u00b0(0.14), 66.5\u00b0(0.26), 71.1\u00b0(0.2), 72.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46238", "output": "4.95 5.48 6.16\n90 90 90\nLi 0.006 0.665 0.251\nLi 0.506 0.335 0.249\nLi 0.006 0.665 0.749\nLi 0.506 0.335 0.751\nAl 0.502 0.836 0.000\nAl 0.002 0.164 0.500\nNi 0.004 0.170 0.000\nNi 0.504 0.830 0.500\nO 0.140 0.849 0.000\nO 0.625 0.143 0.000\nO 0.108 0.322 0.261\nO 0.608 0.678 0.239\nO 0.125 0.857 0.500\nO 0.640 0.151 0.500\nO 0.608 0.678 0.761\nO 0.108 0.322 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSiPt.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.15), 24.5\u00b0(0.1), 27.9\u00b0(0.45), 32.2\u00b0(1.0), 37.5\u00b0(0.48), 42.5\u00b0(0.38), 48.8\u00b0(0.22), 49.7\u00b0(0.06), 51.6\u00b0(0.16), 57.9\u00b0(0.26), 61.7\u00b0(0.13), 66.7\u00b0(0.17), 71.3\u00b0(0.2), 72.2\u00b0(0.09), 74.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94337", "output": "4.25 4.25 7.87\n105 105 90\nPr 0.249 0.749 0.498\nPr 0.999 0.999 0.998\nSi 0.668 0.168 0.337\nSi 0.418 0.418 0.837\nPt 0.837 0.337 0.673\nPt 0.587 0.587 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePt4Rh.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.34), 27.8\u00b0(0.26), 33.5\u00b0(0.11), 38.8\u00b0(0.43), 39.3\u00b0(1.0), 40.6\u00b0(0.41), 44.0\u00b0(0.64), 45.2\u00b0(0.05), 57.4\u00b0(0.29), 63.7\u00b0(0.25), 70.3\u00b0(0.25), 73.0\u00b0(0.15), 76.2\u00b0(0.13), 84.4\u00b0(0.27), 86.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105533", "output": "5.36 5.36 4.45\n90 90 120\nCe 0.000 0.000 0.000\nPt 0.667 0.333 0.000\nPt 0.499 0.998 0.500\nPt 0.002 0.501 0.500\nPt 0.499 0.501 0.500\nRh 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Mn3Ga2Ge.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.14), 25.9\u00b0(0.18), 30.0\u00b0(0.24), 33.9\u00b0(0.88), 37.2\u00b0(1.0), 40.0\u00b0(0.4), 44.0\u00b0(0.28), 45.6\u00b0(0.14), 54.2\u00b0(0.1), 55.5\u00b0(0.18), 60.3\u00b0(0.34), 61.0\u00b0(0.22), 65.3\u00b0(0.09), 72.8\u00b0(0.17), 73.4\u00b0(0.15), 74.5\u00b0(0.1), 76.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108937", "output": "6.89 6.89 4.11\n90 90 120\nHo 0.421 0.419 0.500\nHo 0.581 0.001 0.500\nHo 0.999 0.579 0.500\nMn 0.778 0.773 0.000\nMn 0.227 0.004 0.000\nMn 0.996 0.222 0.000\nGa 0.333 0.667 0.000\nGa 0.000 0.000 0.500\nGe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2HgO4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.09), 28.7\u00b0(0.72), 33.8\u00b0(1.0), 44.9\u00b0(0.08), 50.8\u00b0(0.27), 54.2\u00b0(0.38), 59.4\u00b0(0.33), 67.3\u00b0(0.12), 70.1\u00b0(0.12), 81.9\u00b0(0.15), 84.6\u00b0(0.22), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50075", "output": "6.22 6.22 6.22\n60 60 60\nGa 0.500 0.500 -0.000\nGa 0.500 0.000 0.500\nGa 0.000 0.500 0.500\nGa 0.500 0.500 0.500\nHg 0.125 0.125 0.125\nHg 0.875 0.875 0.875\nO 0.270 0.270 0.270\nO 0.690 0.270 0.270\nO 0.730 0.730 0.310\nO 0.730 0.310 0.730\nO 0.270 0.690 0.270\nO 0.270 0.270 0.690\nO 0.310 0.730 0.730\nO 0.730 0.730 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaAuBr6.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.43), 16.2\u00b0(0.31), 23.0\u00b0(0.32), 27.1\u00b0(0.18), 28.3\u00b0(0.5), 32.8\u00b0(1.0), 36.8\u00b0(0.06), 47.1\u00b0(0.65), 55.8\u00b0(0.16), 58.5\u00b0(0.23), 68.7\u00b0(0.1), 78.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108603", "output": "7.72 7.72 7.72\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nBr 0.757 0.243 0.243\nBr 0.243 0.243 0.757\nBr 0.243 0.757 0.757\nBr 0.243 0.757 0.243\nBr 0.757 0.243 0.757\nBr 0.757 0.757 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Co3Si4.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.18), 26.9\u00b0(0.57), 38.4\u00b0(0.36), 44.6\u00b0(0.05), 47.5\u00b0(1.0), 69.5\u00b0(0.13), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143754", "output": "7.03 7.03 7.03\n109 109 109\nAl 0.500 0.750 0.250\nAl 0.500 0.250 0.750\nAl 0.250 0.500 0.750\nAl 0.750 0.500 0.250\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nCo 0.665 0.665 -0.000\nCo 0.335 0.335 0.000\nCo 0.665 -0.000 0.665\nCo -0.000 0.665 0.665\nCo 0.000 0.335 0.335\nCo 0.335 0.000 0.335\nSi 0.676 0.000 0.000\nSi 0.324 0.324 0.324\nSi 0.676 0.676 0.676\nSi 0.000 0.000 0.676\nSi 0.000 0.676 0.000\nSi -0.000 -0.000 0.324\nSi -0.000 0.324 -0.000\nSi 0.324 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Ga.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.05), 28.6\u00b0(1.0), 40.9\u00b0(0.17), 50.6\u00b0(0.36), 59.2\u00b0(0.1), 67.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105181", "output": "6.25 6.25 6.25\n60 60 59\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nK 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbGaTcOs.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.1), 28.5\u00b0(0.1), 40.7\u00b0(1.0), 59.0\u00b0(0.19), 74.2\u00b0(0.37), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189205", "output": "4.43 4.43 4.43\n60 60 59\nNb 0.750 0.750 0.750\nOs 0.500 0.500 0.500\nTc 0.000 0.000 -0.000\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCu2SnS4.\nThe XRD pattern shows main peaks at: 28.7\u00b0(1.0), 33.0\u00b0(0.1), 47.4\u00b0(0.2), 47.9\u00b0(0.37), 56.4\u00b0(0.26), 57.2\u00b0(0.13), 69.3\u00b0(0.06), 88.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91854", "output": "5.42 5.42 6.56\n114 114 89\nCo 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nSn 0.500 0.500 -0.000\nS 0.641 0.097 0.738\nS 0.903 0.903 0.262\nS 0.097 0.641 0.738\nS 0.359 0.359 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgHg2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.21), 24.9\u00b0(0.48), 32.4\u00b0(0.72), 38.3\u00b0(1.0), 46.5\u00b0(0.27), 61.8\u00b0(0.5), 63.0\u00b0(0.06), 67.9\u00b0(0.09), 72.7\u00b0(0.16), 77.3\u00b0(0.13), 80.7\u00b0(0.11), 81.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16549", "output": "3.90 3.90 5.21\n111 111 90\nMg 0.000 0.000 0.000\nHg 0.667 0.667 0.334\nHg 0.333 0.333 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLa2RuO6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.18), 19.6\u00b0(0.16), 22.4\u00b0(0.17), 25.1\u00b0(0.11), 31.5\u00b0(0.2), 32.1\u00b0(1.0), 33.5\u00b0(0.08), 37.8\u00b0(0.07), 39.1\u00b0(0.09), 39.8\u00b0(0.11), 45.7\u00b0(0.24), 46.3\u00b0(0.15), 47.2\u00b0(0.13), 52.3\u00b0(0.12), 56.4\u00b0(0.11), 57.4\u00b0(0.25), 62.8\u00b0(0.06), 67.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167020", "output": "5.55 5.69 7.85\n90 90 90\nLi 0.500 -0.000 0.000\nLi 0.000 0.500 0.500\nLa 0.509 0.551 0.249\nLa 0.991 0.051 0.251\nLa 0.491 0.449 0.751\nLa 0.009 0.949 0.749\nRu 0.000 0.500 0.000\nRu 0.500 -0.000 0.500\nO 0.581 0.020 0.744\nO 0.919 0.520 0.756\nO 0.419 0.980 0.256\nO 0.081 0.480 0.244\nO 0.694 0.284 0.456\nO 0.806 0.784 0.044\nO 0.286 0.697 0.958\nO 0.214 0.197 0.542\nO 0.714 0.303 0.042\nO 0.786 0.803 0.458\nO 0.194 0.216 0.956\nO 0.306 0.716 0.544"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2O4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 19.3\u00b0(0.21), 22.2\u00b0(0.58), 31.2\u00b0(0.49), 36.7\u00b0(0.27), 37.3\u00b0(0.57), 37.6\u00b0(0.92), 45.3\u00b0(0.7), 58.5\u00b0(0.05), 59.4\u00b0(0.33), 65.2\u00b0(0.39), 66.8\u00b0(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144007", "output": "5.73 5.73 5.73\n58 58 58\nLi 0.876 0.876 0.876\nLi 0.504 0.504 0.504\nFe 0.996 0.499 0.499\nFe 0.499 0.499 0.996\nFe 0.499 0.996 0.499\nFe 0.121 0.121 0.121\nO 0.738 0.738 0.738\nO 0.751 0.284 0.751\nO 0.751 0.751 0.284\nO 0.284 0.751 0.751\nO 0.730 0.249 0.249\nO 0.249 0.249 0.730\nO 0.249 0.730 0.249\nO 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCdAu.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.44), 26.3\u00b0(0.07), 37.5\u00b0(1.0), 44.3\u00b0(0.23), 54.1\u00b0(0.17), 59.5\u00b0(0.1), 67.8\u00b0(0.35), 72.5\u00b0(0.08), 80.1\u00b0(0.12), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160939", "output": "4.79 4.79 4.79\n60 60 60\nTl 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiS.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.71), 25.7\u00b0(0.52), 27.0\u00b0(0.24), 29.7\u00b0(1.0), 37.6\u00b0(0.2), 43.3\u00b0(0.34), 46.5\u00b0(0.14), 47.3\u00b0(0.31), 47.9\u00b0(0.22), 52.8\u00b0(0.08), 56.7\u00b0(0.15), 59.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109014", "output": "7.69 7.69 7.69\n144 144 51\nLi 0.723 0.723 0.000\nLi 0.277 0.277 -0.000\nLi 0.000 0.500 0.500\nLi 0.500 -0.000 0.500\nS 0.040 0.717 0.000\nS 0.717 0.040 0.000\nS 0.960 0.960 0.677\nS 0.283 0.283 0.323"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo3O6.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.5\u00b0(0.32), 39.2\u00b0(0.08), 45.2\u00b0(0.49), 49.3\u00b0(0.09), 59.3\u00b0(0.15), 65.0\u00b0(0.12), 66.6\u00b0(0.12), 69.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141517", "output": "4.87 6.39 6.39\n82 82 82\nLi 0.000 0.333 0.667\nLi 0.500 0.833 0.167\nCo 0.750 0.083 0.417\nCo 0.250 0.583 0.917\nCo 0.250 0.253 0.247\nCo 0.750 0.753 0.747\nCo 0.750 0.414 0.086\nCo 0.250 0.914 0.586\nO 0.615 0.144 0.150\nO 0.115 0.644 0.650\nO 0.615 0.817 0.478\nO 0.115 0.317 0.978\nO 0.885 0.350 0.356\nO 0.122 0.983 0.316\nO 0.378 0.184 0.517\nO 0.878 0.684 0.017\nO 0.385 0.522 0.183\nO 0.622 0.483 0.816\nO 0.385 0.850 0.856\nO 0.885 0.022 0.683"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2MgTiO6.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.54), 25.8\u00b0(0.3), 31.8\u00b0(0.2), 32.9\u00b0(1.0), 33.7\u00b0(0.28), 39.8\u00b0(0.13), 41.3\u00b0(0.14), 42.4\u00b0(0.1), 47.0\u00b0(0.2), 47.4\u00b0(0.17), 48.1\u00b0(0.12), 48.6\u00b0(0.18), 53.2\u00b0(0.31), 54.2\u00b0(0.05), 58.3\u00b0(0.09), 59.8\u00b0(0.17), 64.0\u00b0(0.12), 67.8\u00b0(0.06), 74.7\u00b0(0.07), 77.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140300", "output": "5.62 5.32 9.31\n55 90 90\nTb 0.066 0.731 0.751\nTb 0.934 0.269 0.249\nTb 0.566 0.269 0.749\nTb 0.434 0.731 0.251\nMg 0.500 0.500 -0.000\nMg 0.000 0.500 0.500\nTi 0.500 -0.000 0.500\nTi 0.000 0.000 0.000\nO 0.690 0.354 0.446\nO 0.310 0.646 0.554\nO 0.704 0.754 0.059\nO 0.296 0.246 0.941\nO 0.204 0.246 0.441\nO 0.539 0.134 0.256\nO 0.039 0.866 0.244\nO 0.961 0.134 0.756\nO 0.810 0.354 0.946\nO 0.461 0.866 0.744\nO 0.796 0.754 0.559\nO 0.190 0.646 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoP2Pd2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.24), 34.9\u00b0(0.27), 35.9\u00b0(1.0), 36.3\u00b0(0.16), 44.1\u00b0(0.35), 51.3\u00b0(0.11), 58.4\u00b0(0.15), 64.2\u00b0(0.11), 65.1\u00b0(0.14), 75.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170283", "output": "4.10 4.10 5.73\n110 110 90\nHo 0.000 0.000 -0.000\nP 0.389 0.389 0.778\nP 0.611 0.611 0.222\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSbPd.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.3), 26.6\u00b0(0.2), 38.0\u00b0(1.0), 46.9\u00b0(0.05), 54.8\u00b0(0.18), 68.6\u00b0(0.36), 81.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56798", "output": "4.74 4.74 4.74\n60 60 59\nHo 0.000 0.000 0.000\nSb 0.250 0.250 0.250\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2VBr6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.09), 29.9\u00b0(1.0), 34.7\u00b0(0.64), 49.8\u00b0(0.44), 59.2\u00b0(0.4), 62.1\u00b0(0.15), 73.1\u00b0(0.06), 81.0\u00b0(0.08), 83.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155343", "output": "7.32 7.32 7.32\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nV 0.000 0.000 0.000\nBr 0.759 0.241 0.241\nBr 0.241 0.759 0.241\nBr 0.759 0.759 0.241\nBr 0.759 0.241 0.759\nBr 0.241 0.759 0.759\nBr 0.241 0.241 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2FeO6.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 37.1\u00b0(0.08), 38.4\u00b0(0.33), 42.4\u00b0(0.22), 48.2\u00b0(0.32), 55.8\u00b0(0.12), 64.5\u00b0(0.15), 67.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30301", "output": "4.86 4.86 8.98\n90 90 120\nMn 0.172 0.828 0.500\nMn 0.328 0.672 0.000\nMn 0.672 0.328 0.000\nMn 0.828 0.172 0.500\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nO 0.499 0.167 0.390\nO 0.838 0.838 0.397\nO 0.333 0.001 0.890\nO 0.662 0.662 0.897\nO 0.338 0.338 0.103\nO 0.167 0.499 0.390\nO 0.501 0.833 0.610\nO 0.833 0.501 0.610\nO 0.001 0.333 0.890\nO -0.001 0.667 0.110\nO 0.162 0.162 0.603\nO 0.667 -0.001 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2SnSe4.\nThe XRD pattern shows main peaks at: 26.8\u00b0(1.0), 44.5\u00b0(0.74), 52.7\u00b0(0.28), 64.8\u00b0(0.08), 71.4\u00b0(0.05), 82.0\u00b0(0.16), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7079", "output": "5.76 5.76 11.51\n90 90 90\nZn 0.500 0.500 0.000\nZn 0.000 0.000 0.500\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nCu 0.000 0.500 0.750\nCu 0.500 0.000 0.250\nSn 0.500 0.000 0.750\nSn 0.000 0.500 0.250\nSe 0.768 0.260 0.880\nSe 0.232 0.740 0.880\nSe 0.260 0.232 0.120\nSe 0.740 0.768 0.120\nSe 0.268 0.760 0.380\nSe 0.732 0.240 0.380\nSe 0.760 0.732 0.620\nSe 0.240 0.268 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3Fe2Si7.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.29), 22.8\u00b0(0.45), 24.5\u00b0(0.44), 28.5\u00b0(0.11), 31.2\u00b0(0.5), 32.9\u00b0(0.2), 33.7\u00b0(0.14), 36.0\u00b0(1.0), 36.4\u00b0(0.75), 39.7\u00b0(0.23), 40.4\u00b0(0.11), 44.0\u00b0(0.32), 44.8\u00b0(0.28), 50.9\u00b0(0.15), 58.4\u00b0(0.09), 59.0\u00b0(0.32), 60.7\u00b0(0.13), 64.6\u00b0(0.19), 75.7\u00b0(0.13), 76.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173576", "output": "4.12 4.05 12.51\n99 90 90\nTb 0.500 0.902 0.805\nTb 0.500 0.532 0.063\nTb -0.000 0.217 0.434\nFe -0.000 0.344 0.689\nFe 0.000 0.090 0.179\nSi 0.000 0.627 0.253\nSi -0.000 0.437 0.874\nSi 0.500 0.126 0.253\nSi -0.000 0.997 0.994\nSi -0.000 0.807 0.615\nSi 0.500 0.717 0.434\nSi 0.500 0.307 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMnCo3Cu.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.06), 30.9\u00b0(0.47), 35.9\u00b0(0.34), 41.7\u00b0(0.37), 43.0\u00b0(1.0), 46.8\u00b0(0.24), 48.1\u00b0(0.06), 60.4\u00b0(0.14), 61.5\u00b0(0.13), 64.5\u00b0(0.24), 69.4\u00b0(0.21), 76.1\u00b0(0.16), 84.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104695", "output": "5.00 5.00 3.88\n90 90 120\nSm 0.667 0.333 0.000\nMn 0.333 0.667 0.000\nCo 0.666 0.833 0.500\nCo 0.167 0.833 0.500\nCo 0.167 0.334 0.500\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPAu.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.56), 29.8\u00b0(1.0), 31.1\u00b0(0.52), 36.0\u00b0(0.2), 39.4\u00b0(0.24), 47.2\u00b0(0.31), 51.7\u00b0(0.24), 52.1\u00b0(0.24), 54.6\u00b0(0.05), 61.2\u00b0(0.13), 61.8\u00b0(0.25), 72.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107010", "output": "6.14 6.14 6.14\n33 33 33\nSi 0.272 0.272 0.272\nP 0.999 0.999 0.999\nAu 0.137 0.137 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbC2.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 28.6\u00b0(0.34), 34.4\u00b0(0.49), 45.3\u00b0(0.34), 49.5\u00b0(0.17), 50.4\u00b0(0.28), 57.9\u00b0(0.3), 70.3\u00b0(0.08), 72.6\u00b0(0.05), 73.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20586", "output": "3.68 3.68 4.06\n116 116 90\nTb 0.000 0.000 0.000\nC 0.604 0.604 0.207\nC 0.396 0.396 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbAuF6.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.3), 18.9\u00b0(0.62), 26.9\u00b0(1.0), 31.6\u00b0(0.08), 38.4\u00b0(0.4), 43.1\u00b0(0.3), 47.5\u00b0(0.4), 55.4\u00b0(0.26), 59.1\u00b0(0.07), 62.6\u00b0(0.2), 75.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105624", "output": "6.63 6.63 6.63\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.773 0.227 0.227\nF 0.227 0.227 0.773\nF 0.227 0.773 0.773\nF 0.227 0.773 0.227\nF 0.773 0.227 0.773\nF 0.773 0.773 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5Tl3.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.22), 29.6\u00b0(0.1), 30.6\u00b0(0.27), 33.6\u00b0(1.0), 33.9\u00b0(0.64), 34.8\u00b0(0.3), 35.9\u00b0(0.13), 42.8\u00b0(0.1), 44.5\u00b0(0.15), 49.4\u00b0(0.12), 52.3\u00b0(0.29), 55.2\u00b0(0.08), 56.1\u00b0(0.1), 66.9\u00b0(0.22), 67.8\u00b0(0.08), 80.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153173", "output": "8.93 8.93 6.55\n90 90 119\nHo 0.333 0.667 0.000\nHo 0.667 0.333 0.500\nHo 0.667 0.333 0.000\nHo 0.333 0.667 0.500\nHo 0.234 0.000 0.250\nHo 0.000 0.234 0.250\nHo 0.766 0.766 0.250\nHo 0.766 1.000 0.750\nHo 1.000 0.766 0.750\nHo 0.234 0.234 0.750\nTl 0.598 0.000 0.250\nTl 0.000 0.598 0.250\nTl 0.402 0.402 0.250\nTl 0.402 -0.000 0.750\nTl -0.000 0.402 0.750\nTl 0.598 0.598 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PF5.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.43), 23.9\u00b0(1.0), 29.6\u00b0(0.16), 32.7\u00b0(0.35), 37.9\u00b0(0.33), 40.9\u00b0(0.1), 44.7\u00b0(0.07), 49.2\u00b0(0.21), 53.3\u00b0(0.17), 61.4\u00b0(0.08), 68.5\u00b0(0.17), 70.3\u00b0(0.12), 73.7\u00b0(0.06), 74.5\u00b0(0.06), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87072", "output": "5.48 5.48 6.04\n90 90 120\nP 0.667 0.333 0.750\nP 0.333 0.667 0.250\nF 0.831 0.661 0.750\nF 0.169 0.831 0.250\nF 0.333 0.667 0.517\nF 0.667 0.333 0.017\nF 0.667 0.333 0.483\nF 0.333 0.667 0.983\nF 0.169 0.339 0.250\nF 0.831 0.169 0.750\nF 0.339 0.169 0.750\nF 0.661 0.831 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HeBr3.\nThe XRD pattern shows main peaks at: 10.5\u00b0(1.0), 21.0\u00b0(0.1), 25.1\u00b0(0.12), 26.1\u00b0(0.88), 28.2\u00b0(0.21), 31.2\u00b0(0.91), 34.6\u00b0(0.54), 42.9\u00b0(0.32), 43.5\u00b0(0.13), 46.2\u00b0(0.09), 49.4\u00b0(0.26), 50.8\u00b0(0.17), 51.5\u00b0(0.16), 53.8\u00b0(0.21), 58.1\u00b0(0.09), 61.2\u00b0(0.08), 65.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125206", "output": "4.00 4.00 8.51\n86 86 116\nHe 0.250 0.250 0.125\nBr 0.250 0.250 0.625\nBr 0.695 0.695 0.399\nBr 0.805 0.805 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BH2CO.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.84), 24.2\u00b0(1.0), 27.3\u00b0(0.15), 29.4\u00b0(0.41), 32.7\u00b0(0.79), 33.7\u00b0(0.07), 34.5\u00b0(0.35), 35.1\u00b0(0.11), 36.3\u00b0(0.07), 37.3\u00b0(0.05), 41.7\u00b0(0.1), 49.6\u00b0(0.07), 50.9\u00b0(0.06), 51.7\u00b0(0.06), 52.6\u00b0(0.1), 56.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33311", "output": "5.74 5.74 10.04\n80 99 134\nB 0.643 0.486 0.485\nB 0.486 0.643 0.015\nB 0.357 0.514 0.515\nB 0.514 0.357 -0.015\nH 0.516 0.206 0.486\nH 0.206 0.516 0.014\nH 0.794 0.484 0.986\nH 0.484 0.794 0.514\nH 0.806 0.662 0.390\nH 0.338 0.194 0.890\nH 0.194 0.338 0.610\nH 0.662 0.806 0.110\nC 0.861 0.618 0.613\nC 0.618 0.861 0.887\nC 0.139 0.382 0.387\nC 0.382 0.139 0.113\nO -0.016 0.281 0.286\nO 0.016 0.719 0.714\nO 0.719 0.016 0.786\nO 0.281 -0.016 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLaCuSbO6.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.18), 30.7\u00b0(1.0), 31.1\u00b0(0.91), 32.3\u00b0(0.49), 37.7\u00b0(0.08), 42.1\u00b0(0.31), 46.4\u00b0(0.43), 54.0\u00b0(0.21), 56.6\u00b0(0.38), 57.2\u00b0(0.19), 64.0\u00b0(0.13), 67.9\u00b0(0.06), 69.7\u00b0(0.1), 75.9\u00b0(0.05), 76.5\u00b0(0.06), 87.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145353", "output": "5.56 5.52 10.14\n57 90 90\nSr 0.782 0.766 0.748\nSr 0.218 0.766 0.248\nLa 0.712 0.227 0.254\nLa 0.288 0.227 0.754\nCu 0.752 0.003 0.999\nCu 0.248 0.003 0.499\nSb 0.751 0.499 0.500\nSb 0.249 0.499 0.000\nO 0.958 0.242 0.050\nO 0.042 0.242 0.550\nO 0.039 0.838 0.954\nO 0.961 0.838 0.454\nO 0.471 0.173 0.044\nO 0.762 0.637 0.275\nO 0.730 0.344 0.727\nO 0.270 0.344 0.227\nO 0.470 0.771 0.450\nO 0.238 0.637 0.775\nO 0.529 0.173 0.544\nO 0.530 0.771 0.950"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSnPt2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.19), 38.5\u00b0(1.0), 47.6\u00b0(0.06), 55.5\u00b0(0.18), 69.6\u00b0(0.37), 82.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18777", "output": "4.68 4.68 4.68\n59 60 59\nSc 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nPt 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C2Cl.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.44), 24.3\u00b0(0.38), 30.5\u00b0(1.0), 32.4\u00b0(0.3), 36.6\u00b0(0.17), 39.3\u00b0(0.18), 40.3\u00b0(0.16), 43.8\u00b0(0.49), 45.1\u00b0(0.2), 48.8\u00b0(0.06), 49.8\u00b0(0.07), 51.3\u00b0(0.14), 58.6\u00b0(0.07), 59.5\u00b0(0.08), 62.3\u00b0(0.07), 63.3\u00b0(0.07), 72.0\u00b0(0.09), 72.4\u00b0(0.09), 76.2\u00b0(0.08), 77.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117896", "output": "4.48 2.94 3.67\n90 93 90\nC -0.451 0.000 0.229\nC -0.224 0.000 0.457\nCl 0.076 0.000 -0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3CNO2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(1.0), 25.9\u00b0(0.68), 27.5\u00b0(0.99), 29.4\u00b0(0.14), 31.1\u00b0(0.19), 39.7\u00b0(0.16), 40.1\u00b0(0.19), 43.7\u00b0(0.05), 46.1\u00b0(0.06), 49.7\u00b0(0.12), 50.4\u00b0(0.12), 54.8\u00b0(0.09), 63.4\u00b0(0.06), 65.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101835", "output": "4.13 4.58 6.07\n90 88 96\nH 0.384 0.965 0.243\nH 0.884 0.465 0.743\nH 0.218 0.158 0.658\nH 0.718 0.658 0.158\nH 0.070 0.078 0.066\nH 0.570 0.578 0.566\nC 0.188 0.106 0.226\nC 0.688 0.606 0.726\nN 0.099 0.961 0.599\nN 0.599 0.461 0.099\nO 0.948 0.057 0.389\nO 0.448 0.557 0.889\nO 0.835 0.913 0.747\nO 0.335 0.413 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiRh2S4.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.34), 25.9\u00b0(0.16), 30.5\u00b0(1.0), 31.8\u00b0(0.08), 36.9\u00b0(0.5), 40.4\u00b0(0.05), 45.7\u00b0(0.06), 48.6\u00b0(0.43), 53.2\u00b0(0.72), 55.9\u00b0(0.07), 62.6\u00b0(0.13), 66.6\u00b0(0.11), 74.9\u00b0(0.19), 78.6\u00b0(0.11), 86.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152880", "output": "6.88 6.88 6.88\n60 60 60\nNi 0.375 0.375 0.375\nNi 0.625 0.625 0.625\nRh 0.000 0.000 0.000\nRh 0.000 -0.000 0.500\nRh 0.000 0.500 0.000\nRh 0.500 0.000 0.000\nS 0.245 0.245 0.245\nS 0.245 0.245 0.765\nS 0.245 0.765 0.245\nS 0.765 0.245 0.245\nS 0.755 0.755 0.235\nS 0.755 0.755 0.755\nS 0.755 0.235 0.755\nS 0.235 0.755 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCo5.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.08), 31.1\u00b0(0.55), 37.0\u00b0(0.34), 43.0\u00b0(0.36), 43.8\u00b0(1.0), 46.2\u00b0(0.23), 60.6\u00b0(0.16), 63.1\u00b0(0.14), 64.9\u00b0(0.2), 71.4\u00b0(0.22), 78.8\u00b0(0.15), 83.8\u00b0(0.13), 84.9\u00b0(0.06), 87.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148869", "output": "4.86 4.86 3.93\n90 90 120\nEr 0.000 0.000 0.000\nCo 0.333 0.667 0.000\nCo 0.667 0.333 0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSe.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.33), 30.9\u00b0(1.0), 44.2\u00b0(0.71), 52.4\u00b0(0.09), 54.9\u00b0(0.26), 64.3\u00b0(0.11), 73.1\u00b0(0.34), 81.4\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19916", "output": "4.09 4.09 4.09\n59 59 59\nHg 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsRhBr.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.3), 28.1\u00b0(0.21), 40.2\u00b0(1.0), 47.5\u00b0(0.14), 49.7\u00b0(0.06), 58.1\u00b0(0.18), 63.9\u00b0(0.06), 65.7\u00b0(0.07), 73.0\u00b0(0.35), 86.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75644", "output": "4.49 4.49 4.49\n60 60 60\nAs 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nBr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAs5.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 45.3\u00b0(0.35), 46.9\u00b0(0.32), 58.1\u00b0(0.17), 67.3\u00b0(0.11), 77.8\u00b0(0.15), 86.1\u00b0(0.11), 87.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128829", "output": "3.87 3.87 9.97\n90 90 119\nCd 0.333 0.667 0.917\nAs 0.000 0.000 0.732\nAs 0.000 0.000 0.254\nAs 0.667 0.333 0.101\nAs 0.667 0.333 0.580\nAs 0.333 0.667 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeTe.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.14), 27.1\u00b0(0.06), 27.9\u00b0(1.0), 34.7\u00b0(0.08), 36.8\u00b0(0.07), 37.4\u00b0(0.23), 41.2\u00b0(0.1), 44.6\u00b0(0.63), 48.4\u00b0(0.18), 50.0\u00b0(0.23), 55.9\u00b0(0.06), 58.2\u00b0(0.28), 61.9\u00b0(0.05), 66.7\u00b0(0.09), 72.1\u00b0(0.11), 73.3\u00b0(0.07), 78.2\u00b0(0.08), 80.2\u00b0(0.05), 82.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18028", "output": "3.65 3.65 6.58\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nTe 0.000 0.500 0.280\nTe 0.500 0.000 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2Mo3Se4.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.25), 13.3\u00b0(1.0), 26.9\u00b0(0.29), 30.1\u00b0(0.35), 31.2\u00b0(0.21), 35.7\u00b0(0.18), 36.2\u00b0(0.18), 36.6\u00b0(0.22), 37.0\u00b0(0.18), 40.7\u00b0(0.24), 41.8\u00b0(0.13), 43.1\u00b0(0.27), 44.3\u00b0(0.07), 45.1\u00b0(0.46), 46.3\u00b0(0.12), 49.8\u00b0(0.13), 52.5\u00b0(0.06), 53.2\u00b0(0.07), 57.3\u00b0(0.11), 62.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85247", "output": "6.87 6.90 8.06\n73 74 85\nCu 0.270 0.143 0.014\nCu 0.730 0.857 0.986\nCu 0.642 0.231 0.919\nCu 0.358 0.769 0.081\nMo 0.223 0.926 0.580\nMo 0.777 0.074 0.420\nMo 0.425 0.278 0.456\nMo 0.501 0.002 0.264\nMo 0.575 0.722 0.544\nMo 0.499 0.998 0.736\nSe 0.149 0.197 0.753\nSe 0.839 0.788 0.701\nSe 0.697 0.353 0.155\nSe 0.291 0.662 0.399\nSe 0.303 0.647 0.845\nSe 0.851 0.803 0.247\nSe 0.161 0.212 0.299\nSe 0.709 0.338 0.601"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Ag.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.28), 24.1\u00b0(0.24), 29.7\u00b0(1.0), 34.4\u00b0(0.51), 38.6\u00b0(0.16), 42.5\u00b0(0.11), 49.4\u00b0(0.32), 52.7\u00b0(0.07), 55.7\u00b0(0.05), 58.7\u00b0(0.37), 61.6\u00b0(0.11), 67.2\u00b0(0.06), 80.2\u00b0(0.14), 82.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124999", "output": "5.22 5.22 5.22\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe4Te3Se.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.19), 28.3\u00b0(1.0), 35.0\u00b0(0.07), 37.8\u00b0(0.24), 42.5\u00b0(0.1), 45.4\u00b0(0.61), 49.7\u00b0(0.16), 50.4\u00b0(0.22), 57.8\u00b0(0.05), 58.8\u00b0(0.25), 68.0\u00b0(0.08), 73.5\u00b0(0.09), 74.0\u00b0(0.07), 80.2\u00b0(0.07), 84.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107341", "output": "3.63 6.38 7.24\n90 90 90\nFe 0.500 0.009 0.000\nFe 0.500 0.001 0.500\nFe 0.000 0.005 0.754\nFe 0.000 0.005 0.246\nTe 0.000 0.288 0.500\nTe 0.500 0.718 0.753\nTe 0.500 0.718 0.247\nSe 0.000 0.256 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb6BiSe8.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.29), 26.7\u00b0(0.11), 27.6\u00b0(0.28), 30.4\u00b0(0.44), 31.1\u00b0(0.16), 32.8\u00b0(0.44), 36.7\u00b0(0.62), 37.4\u00b0(1.0), 40.2\u00b0(0.16), 44.1\u00b0(0.39), 45.3\u00b0(0.15), 47.2\u00b0(0.3), 52.3\u00b0(0.17), 53.7\u00b0(0.11), 65.9\u00b0(0.12), 77.0\u00b0(0.11), 81.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144657", "output": "10.19 10.19 3.48\n90 90 120\nNb 0.513 0.620 0.749\nNb 0.380 0.894 0.749\nNb 0.106 0.487 0.749\nNb 0.487 0.380 0.251\nNb 0.620 0.106 0.251\nNb 0.894 0.513 0.251\nBi 0.000 0.000 0.500\nSe 0.663 0.941 0.750\nSe 0.059 0.723 0.750\nSe 0.277 0.337 0.750\nSe 0.337 0.059 0.250\nSe 0.941 0.277 0.250\nSe 0.723 0.663 0.250\nSe 0.667 0.333 0.750\nSe 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfFe2Si2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.58), 33.0\u00b0(0.11), 37.4\u00b0(0.54), 38.5\u00b0(1.0), 39.0\u00b0(0.16), 47.4\u00b0(0.39), 54.4\u00b0(0.16), 55.2\u00b0(0.18), 61.9\u00b0(0.27), 63.0\u00b0(0.15), 69.3\u00b0(0.12), 70.3\u00b0(0.17), 75.6\u00b0(0.13), 81.5\u00b0(0.06), 82.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193343", "output": "3.83 3.83 5.36\n110 110 90\nSi 0.372 0.372 0.745\nSi 0.628 0.628 0.255\nHf 0.000 0.000 -0.000\nFe 0.250 0.750 0.500\nFe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3O2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.09), 27.4\u00b0(0.57), 28.4\u00b0(1.0), 32.6\u00b0(0.36), 38.4\u00b0(0.51), 46.2\u00b0(0.41), 47.8\u00b0(0.51), 55.4\u00b0(0.18), 62.9\u00b0(0.23), 63.4\u00b0(0.21), 65.8\u00b0(0.11), 74.9\u00b0(0.2), 82.2\u00b0(0.06), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185423", "output": "3.32 3.32 9.76\n90 90 90\nTl 0.500 0.500 0.154\nTl 0.000 -0.000 0.500\nTl 0.500 0.500 0.846\nO 0.000 0.000 0.772\nO -0.000 -0.000 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSiRh.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.15), 31.2\u00b0(1.0), 34.3\u00b0(0.74), 42.3\u00b0(0.1), 44.7\u00b0(0.08), 47.1\u00b0(0.17), 53.5\u00b0(0.41), 57.6\u00b0(0.09), 59.5\u00b0(0.12), 63.3\u00b0(0.11), 67.0\u00b0(0.16), 75.7\u00b0(0.11), 77.4\u00b0(0.06), 80.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152318", "output": "6.40 6.40 6.40\n90 90 90\nLa 0.136 0.136 0.136\nLa 0.364 0.864 0.636\nLa 0.864 0.636 0.364\nLa 0.636 0.364 0.864\nSi 0.838 0.838 0.838\nSi 0.662 0.162 0.338\nSi 0.162 0.338 0.662\nSi 0.338 0.662 0.162\nRh 0.424 0.424 0.424\nRh 0.076 0.576 0.924\nRh 0.576 0.924 0.076\nRh 0.924 0.076 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGa2Fe.\nThe XRD pattern shows main peaks at: 41.3\u00b0(1.0), 59.8\u00b0(0.14), 75.3\u00b0(0.3), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183833", "output": "4.37 4.37 4.37\n60 60 60\nSc -0.000 0.000 0.000\nGa 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Au2.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.22), 31.4\u00b0(0.11), 37.1\u00b0(0.59), 39.4\u00b0(1.0), 53.5\u00b0(0.2), 60.3\u00b0(0.07), 68.4\u00b0(0.38), 73.0\u00b0(0.11), 79.0\u00b0(0.06), 84.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20400", "output": "3.43 3.43 8.05\n102 102 90\nNb 0.000 0.000 0.000\nNb 0.400 0.400 0.800\nNb 0.600 0.600 0.200\nAu 0.199 0.199 0.398\nAu 0.801 0.801 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAlNi4.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.18), 29.9\u00b0(0.27), 30.5\u00b0(0.37), 34.6\u00b0(0.12), 36.2\u00b0(0.45), 40.7\u00b0(0.28), 41.3\u00b0(0.75), 42.7\u00b0(1.0), 44.8\u00b0(0.37), 58.9\u00b0(0.23), 60.9\u00b0(0.11), 62.2\u00b0(0.18), 63.0\u00b0(0.09), 63.6\u00b0(0.08), 67.6\u00b0(0.2), 70.5\u00b0(0.15), 72.9\u00b0(0.09), 76.7\u00b0(0.15), 80.3\u00b0(0.11), 81.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176466", "output": "4.04 5.19 4.97\n121 90 90\nLa -0.000 1.000 0.000\nAl 0.500 0.500 0.000\nNi -0.000 0.332 0.665\nNi 0.000 0.668 0.335\nNi 0.500 0.500 0.500\nNi 0.500 1.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuS.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.2), 33.4\u00b0(0.56), 42.7\u00b0(1.0), 53.1\u00b0(0.1), 59.7\u00b0(0.22), 64.2\u00b0(0.16), 66.1\u00b0(0.09), 70.1\u00b0(0.06), 76.1\u00b0(0.17), 84.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132751", "output": "3.10 3.10 3.45\n90 90 119\nRu 0.333 0.667 0.250\nS 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiN2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.19), 33.5\u00b0(0.13), 35.0\u00b0(0.74), 40.7\u00b0(1.0), 44.6\u00b0(0.07), 58.8\u00b0(0.31), 59.1\u00b0(0.3), 70.4\u00b0(0.24), 74.0\u00b0(0.14), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187967", "output": "3.14 3.14 5.41\n73 73 60\nN 0.745 0.745 0.766\nN 0.255 0.255 0.234\nZr 0.500 0.500 0.500\nTi -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LaAuCl6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.32), 23.1\u00b0(1.0), 32.9\u00b0(0.55), 40.5\u00b0(0.47), 47.2\u00b0(0.37), 58.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104526", "output": "7.71 7.71 7.71\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLa 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nCl 0.748 0.252 0.252\nCl 0.252 0.252 0.748\nCl 0.252 0.748 0.748\nCl 0.252 0.748 0.252\nCl 0.748 0.252 0.748\nCl 0.748 0.748 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCo2Si2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.45), 35.7\u00b0(0.34), 36.3\u00b0(0.12), 37.4\u00b0(1.0), 46.6\u00b0(0.49), 49.5\u00b0(0.29), 50.4\u00b0(0.11), 51.8\u00b0(0.07), 60.1\u00b0(0.13), 60.5\u00b0(0.1), 66.1\u00b0(0.21), 68.1\u00b0(0.15), 80.3\u00b0(0.18), 88.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193340", "output": "3.90 3.90 5.66\n110 110 90\nCa -0.000 0.000 -0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nSi 0.368 0.368 0.736\nSi 0.632 0.632 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Cl3.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.4), 12.4\u00b0(0.48), 18.1\u00b0(0.34), 23.7\u00b0(0.15), 26.7\u00b0(0.3), 27.3\u00b0(1.0), 28.8\u00b0(0.09), 29.4\u00b0(0.59), 31.3\u00b0(0.19), 32.7\u00b0(0.14), 33.5\u00b0(0.72), 36.8\u00b0(0.73), 38.3\u00b0(0.57), 40.8\u00b0(0.24), 43.1\u00b0(0.2), 44.8\u00b0(0.12), 46.2\u00b0(0.32), 47.4\u00b0(0.31), 51.4\u00b0(0.16), 61.4\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12786", "output": "3.84 7.77 9.56\n69 78 75\nY 0.137 0.020 0.706\nY 0.863 0.980 0.294\nY 0.411 0.231 0.947\nY 0.589 0.769 0.053\nCl 0.951 0.367 0.731\nCl 0.049 0.633 0.269\nCl 0.771 0.341 0.117\nCl 0.229 0.659 0.883\nCl 0.342 0.804 0.512\nCl 0.658 0.196 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Cu.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.63), 23.1\u00b0(0.1), 31.8\u00b0(0.08), 33.9\u00b0(0.09), 39.7\u00b0(1.0), 45.6\u00b0(0.34), 47.2\u00b0(0.2), 48.0\u00b0(0.13), 66.4\u00b0(0.12), 67.7\u00b0(0.2), 80.2\u00b0(0.25), 85.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38020", "output": "2.82 2.82 7.70\n90 90 90\nAl 0.000 0.000 0.500\nAl 0.500 0.500 0.777\nAl 0.500 0.500 0.223\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CaWO6.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.26), 29.9\u00b0(1.0), 42.8\u00b0(0.2), 53.1\u00b0(0.33), 62.0\u00b0(0.15), 70.1\u00b0(0.07), 70.6\u00b0(0.07), 78.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11802", "output": "5.97 5.97 5.99\n119 119 90\nBa 0.250 0.750 0.500\nBa 0.750 0.250 0.500\nCa 0.000 0.000 0.000\nW 0.500 0.500 1.000\nO 0.756 0.702 -0.000\nO 0.298 0.756 -0.000\nO 0.702 0.244 0.000\nO 0.244 0.298 0.000\nO 0.271 0.271 0.542\nO 0.729 0.729 0.458"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Ga7Ni.\nThe XRD pattern shows main peaks at: 29.2\u00b0(0.15), 33.2\u00b0(0.49), 34.0\u00b0(1.0), 34.6\u00b0(0.07), 41.7\u00b0(0.51), 45.9\u00b0(0.08), 48.7\u00b0(0.21), 54.3\u00b0(0.26), 55.3\u00b0(0.08), 60.5\u00b0(0.18), 66.0\u00b0(0.18), 71.3\u00b0(0.22), 81.2\u00b0(0.05), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99941", "output": "4.33 4.33 10.38\n90 90 90\nPr 0.000 0.000 0.997\nPr 0.500 0.500 0.483\nGa 0.000 0.500 0.233\nGa 0.500 0.000 0.755\nGa 0.500 0.000 0.233\nGa 0.000 0.500 0.755\nGa 0.000 0.000 0.618\nGa 0.000 0.000 0.381\nGa 0.500 0.500 0.910\nNi 0.500 0.500 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BI2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.68), 21.2\u00b0(0.82), 28.2\u00b0(0.49), 32.1\u00b0(0.8), 37.3\u00b0(0.11), 38.8\u00b0(1.0), 43.2\u00b0(0.22), 47.3\u00b0(0.11), 54.8\u00b0(0.36), 57.3\u00b0(0.16), 61.8\u00b0(0.25), 71.4\u00b0(0.15), 74.3\u00b0(0.14), 76.2\u00b0(0.14), 83.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115482", "output": "5.57 5.57 4.19\n90 90 120\nB 0.000 0.000 0.000\nI 0.333 0.667 0.000\nI 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNO4.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.13), 28.9\u00b0(0.97), 30.8\u00b0(0.65), 38.4\u00b0(0.18), 43.4\u00b0(0.3), 44.8\u00b0(1.0), 46.8\u00b0(0.5), 49.4\u00b0(0.06), 54.2\u00b0(0.09), 57.6\u00b0(0.54), 59.9\u00b0(0.54), 64.2\u00b0(0.18), 66.3\u00b0(0.24), 73.9\u00b0(0.08), 75.4\u00b0(0.48), 77.8\u00b0(0.1), 85.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121178", "output": "4.24 4.24 2.82\n90 90 93\nAl 0.000 0.000 0.000\nN 0.500 0.500 0.500\nO 0.201 0.201 0.500\nO 0.316 0.684 0.000\nO 0.799 0.799 0.500\nO 0.684 0.316 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnHg.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.08), 23.4\u00b0(0.39), 33.3\u00b0(1.0), 41.1\u00b0(0.13), 47.8\u00b0(0.18), 53.9\u00b0(0.19), 59.5\u00b0(0.37), 69.9\u00b0(0.11), 74.9\u00b0(0.09), 79.7\u00b0(0.16), 84.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40101", "output": "5.38 5.38 5.38\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nSn 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2F.\nThe XRD pattern shows main peaks at: 17.2\u00b0(1.0), 34.8\u00b0(0.1), 36.0\u00b0(0.21), 37.5\u00b0(0.61), 39.0\u00b0(0.54), 40.1\u00b0(0.56), 42.7\u00b0(0.46), 46.5\u00b0(0.37), 49.5\u00b0(0.43), 50.5\u00b0(0.24), 51.3\u00b0(0.33), 52.9\u00b0(0.29), 53.3\u00b0(0.38), 54.4\u00b0(0.18), 55.1\u00b0(0.21), 66.6\u00b0(0.1), 69.5\u00b0(0.11), 74.3\u00b0(0.11), 74.7\u00b0(0.14), 75.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184360", "output": "2.53 5.23 2.55\n87 93 99\nNi 0.152 0.367 0.421\nNi 0.748 0.689 0.907\nF 0.998 0.059 -0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNdSe3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(1.0), 28.7\u00b0(0.57), 30.3\u00b0(0.83), 31.5\u00b0(0.32), 34.7\u00b0(0.78), 36.9\u00b0(0.33), 38.8\u00b0(0.2), 39.6\u00b0(0.34), 42.6\u00b0(0.44), 43.2\u00b0(0.35), 44.2\u00b0(0.36), 45.4\u00b0(0.29), 46.6\u00b0(0.15), 50.3\u00b0(0.25), 51.0\u00b0(0.17), 55.3\u00b0(0.12), 57.9\u00b0(0.14), 63.0\u00b0(0.27), 66.2\u00b0(0.12), 69.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4759", "output": "4.10 7.45 9.28\n90 90 105\nYb 0.000 0.000 0.000\nYb 0.000 0.000 0.500\nNd 0.751 0.502 0.750\nNd 0.249 0.498 0.250\nSe 0.892 0.785 0.250\nSe 0.108 0.215 0.750\nSe 0.359 0.718 0.574\nSe 0.641 0.282 0.426\nSe 0.359 0.718 0.926\nSe 0.641 0.282 0.074"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeV.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.21), 32.0\u00b0(0.22), 32.9\u00b0(0.44), 40.2\u00b0(1.0), 45.8\u00b0(0.34), 48.8\u00b0(0.14), 56.9\u00b0(0.16), 66.7\u00b0(0.11), 67.4\u00b0(0.13), 69.1\u00b0(0.14), 75.9\u00b0(0.06), 76.4\u00b0(0.06), 80.9\u00b0(0.2), 86.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67538", "output": "5.94 5.94 5.94\n152 152 38\nSc 0.340 0.340 -0.000\nBe 0.014 0.014 0.000\nV 0.646 0.646 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnO2.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 36.6\u00b0(0.24), 38.5\u00b0(0.26), 39.9\u00b0(0.07), 43.3\u00b0(0.06), 45.4\u00b0(0.27), 50.1\u00b0(0.23), 61.2\u00b0(0.14), 64.7\u00b0(0.17), 67.6\u00b0(0.07), 68.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30349", "output": "2.88 9.04 2.88\n90 59 99\nMn 0.000 0.500 0.500\nMn 1.000 1.000 0.000\nO 0.262 0.893 0.369\nO 0.405 0.607 0.798\nO 0.596 0.393 0.202\nO 0.738 0.107 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2NaSr.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.32), 28.8\u00b0(1.0), 35.4\u00b0(0.11), 41.1\u00b0(0.21), 46.2\u00b0(0.15), 50.9\u00b0(0.43), 59.5\u00b0(0.13), 63.6\u00b0(0.07), 67.4\u00b0(0.18), 82.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157064", "output": "6.21 6.21 6.21\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nNa 0.250 0.250 0.250\nSr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRuPb2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.08), 26.4\u00b0(0.34), 37.5\u00b0(1.0), 46.4\u00b0(0.16), 53.8\u00b0(0.08), 54.3\u00b0(0.15), 61.3\u00b0(0.12), 67.8\u00b0(0.29), 80.0\u00b0(0.09), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74527", "output": "4.78 4.78 3.41\n90 90 90\nBe 0.000 0.000 0.500\nRu 0.500 0.500 0.500\nPb 0.500 0.000 0.000\nPb 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWS2.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.6\u00b0(0.27), 6.9\u00b0(0.09), 11.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28594", "output": "3.37 3.37 38.28\n90 90 120\nTe 0.333 0.667 0.331\nTe 0.333 0.667 0.707\nTe 0.333 0.667 0.232\nTe 0.333 0.667 0.608\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nS 0.667 0.333 0.054\nS 0.667 0.333 0.430\nS 0.667 0.333 0.133\nS 0.667 0.333 0.509"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3S2.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.43), 17.2\u00b0(0.06), 18.3\u00b0(0.06), 25.8\u00b0(0.12), 30.0\u00b0(0.39), 30.9\u00b0(0.05), 32.7\u00b0(0.06), 35.8\u00b0(1.0), 39.8\u00b0(0.05), 44.5\u00b0(0.42), 53.3\u00b0(0.24), 65.8\u00b0(0.13), 71.8\u00b0(0.08), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33979", "output": "5.96 13.95 5.95\n90 119 89\nTe 0.998 0.881 0.682\nTe 0.998 0.119 0.316\nTe 0.998 0.619 0.682\nTe 0.335 0.881 0.350\nTe 0.335 0.381 0.985\nTe 0.335 0.119 0.985\nTe 0.335 0.619 0.350\nTe 0.998 0.381 0.316\nMo 0.355 0.250 0.339\nMo 0.667 0.750 0.705\nMo 0.667 0.250 0.962\nMo 0.979 0.750 0.328\nMo 0.979 0.250 0.651\nMo 0.355 0.750 0.016\nS 0.667 0.861 0.016\nS 0.667 0.639 0.016\nS 0.667 0.139 0.650\nS 0.667 0.361 0.650"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3As.\nThe XRD pattern shows main peaks at: 38.8\u00b0(0.25), 42.2\u00b0(0.27), 44.4\u00b0(1.0), 58.6\u00b0(0.13), 70.2\u00b0(0.16), 78.7\u00b0(0.17), 85.4\u00b0(0.17), 86.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173613", "output": "5.36 5.36 4.28\n90 90 120\nCu 0.161 0.323 0.250\nCu 0.677 0.839 0.250\nCu 0.161 0.839 0.250\nCu 0.839 0.677 0.750\nCu 0.323 0.161 0.750\nCu 0.839 0.161 0.750\nAs 0.333 0.667 0.750\nAs 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CuO2.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.56), 23.6\u00b0(0.08), 31.1\u00b0(0.92), 34.9\u00b0(0.54), 35.4\u00b0(1.0), 36.2\u00b0(0.47), 37.1\u00b0(0.06), 44.3\u00b0(0.39), 44.8\u00b0(0.38), 48.3\u00b0(0.08), 57.1\u00b0(0.16), 57.6\u00b0(0.34), 58.5\u00b0(0.21), 59.3\u00b0(0.2), 64.9\u00b0(0.2), 65.6\u00b0(0.1), 67.3\u00b0(0.08), 73.3\u00b0(0.07), 75.0\u00b0(0.13), 75.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35234", "output": "4.05 4.09 7.90\n104 138 89\nK -0.023 0.662 0.324\nK 0.023 0.338 0.676\nCu 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2GaO3.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 35.5\u00b0(0.79), 36.2\u00b0(0.34), 51.1\u00b0(0.26), 51.6\u00b0(0.49), 60.9\u00b0(0.31), 61.7\u00b0(0.13), 64.2\u00b0(0.25), 75.2\u00b0(0.08), 83.4\u00b0(0.07), 86.0\u00b0(0.11), 86.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184072", "output": "7.87 7.87 7.87\n153 153 37\nSr 0.660 0.660 -0.000\nSr 0.340 0.340 -0.000\nGa 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.159 0.159 0.000\nO 0.841 0.841 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Li4Sb4.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.08), 21.9\u00b0(0.22), 22.5\u00b0(0.19), 23.7\u00b0(0.17), 25.1\u00b0(0.53), 26.3\u00b0(0.27), 30.7\u00b0(1.0), 31.6\u00b0(0.9), 34.0\u00b0(0.08), 37.4\u00b0(0.34), 39.8\u00b0(0.08), 41.8\u00b0(0.36), 42.3\u00b0(0.17), 46.2\u00b0(0.32), 49.1\u00b0(0.12), 57.3\u00b0(0.09), 60.9\u00b0(0.2), 63.4\u00b0(0.09), 63.9\u00b0(0.11), 69.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151141", "output": "9.08 9.08 9.08\n149 131 58\nSr 0.000 0.500 0.500\nSr 0.370 0.370 0.000\nSr 0.630 0.630 -0.000\nLi 0.632 0.825 0.807\nLi 0.983 0.175 0.807\nLi 0.368 0.175 0.193\nLi 0.017 0.825 0.193\nSb 0.695 0.000 0.695\nSb 0.305 -0.000 0.305\nSb 0.786 0.286 0.500\nSb 0.214 0.714 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAl8Fe4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.4), 20.4\u00b0(0.38), 29.1\u00b0(0.72), 32.7\u00b0(0.24), 35.8\u00b0(0.33), 38.6\u00b0(0.08), 41.7\u00b0(1.0), 44.4\u00b0(0.08), 46.6\u00b0(0.11), 49.1\u00b0(0.15), 54.0\u00b0(0.05), 56.1\u00b0(0.11), 58.1\u00b0(0.07), 60.3\u00b0(0.28), 64.1\u00b0(0.06), 68.0\u00b0(0.13), 68.5\u00b0(0.17), 74.1\u00b0(0.06), 75.3\u00b0(0.06), 76.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153458", "output": "6.62 6.62 6.62\n98 98 135\nYb 0.000 0.000 0.000\nAl 0.663 0.000 0.663\nAl 0.337 -0.000 0.337\nAl 0.000 0.663 0.663\nAl -0.000 0.337 0.337\nAl 0.724 0.500 0.224\nAl 0.276 0.500 0.776\nAl 0.500 0.724 0.224\nAl 0.500 0.276 0.776\nFe 0.500 0.500 0.500\nFe -0.000 -0.000 0.500\nFe 0.000 0.500 0.000\nFe 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InTeI.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.47), 23.6\u00b0(0.96), 25.2\u00b0(0.91), 26.1\u00b0(1.0), 27.7\u00b0(0.36), 31.0\u00b0(0.41), 33.7\u00b0(0.43), 36.0\u00b0(0.23), 36.6\u00b0(0.16), 40.6\u00b0(0.28), 41.3\u00b0(0.35), 42.2\u00b0(0.29), 43.1\u00b0(0.15), 43.7\u00b0(0.31), 44.1\u00b0(0.11), 45.0\u00b0(0.37), 46.7\u00b0(0.26), 47.6\u00b0(0.16), 52.7\u00b0(0.17), 53.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60657", "output": "8.54 7.78 8.03\n90 117 90\nIn 0.612 0.803 0.969\nIn 0.888 0.303 0.031\nIn 0.388 0.197 0.031\nIn 0.112 0.697 0.969\nTe 0.937 0.638 0.198\nTe 0.563 0.138 0.802\nTe 0.063 0.362 0.802\nTe 0.437 0.862 0.198\nI 0.396 0.605 0.661\nI 0.104 0.105 0.339\nI 0.604 0.395 0.339\nI 0.896 0.895 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti4Nb3Al9.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.05), 21.6\u00b0(0.17), 24.7\u00b0(0.09), 31.6\u00b0(0.13), 38.6\u00b0(1.0), 43.9\u00b0(0.16), 45.4\u00b0(0.28), 50.7\u00b0(0.06), 65.0\u00b0(0.2), 66.1\u00b0(0.09), 79.2\u00b0(0.22), 82.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171468", "output": "5.66 5.66 8.24\n90 90 90\nTi 0.500 0.500 0.000\nTi -0.000 0.000 0.000\nTi 0.000 0.500 0.500\nTi 0.500 -0.000 0.500\nNb 0.000 -0.000 0.500\nNb 0.000 0.500 0.000\nNb 0.500 0.000 0.000\nAl 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nAl 0.750 0.750 0.750\nAl 0.750 0.750 0.250\nAl 0.750 0.250 0.250\nAl 0.750 0.250 0.750\nAl 0.250 0.250 0.750\nAl 0.250 0.750 0.750\nAl 0.250 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3Sn.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 36.8\u00b0(1.0), 42.4\u00b0(0.36), 43.3\u00b0(0.17), 61.5\u00b0(0.12), 62.2\u00b0(0.22), 73.8\u00b0(0.24), 75.2\u00b0(0.12), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82130", "output": "5.15 5.15 5.15\n131 131 71\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nZn 0.500 0.500 0.000\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaGe.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 44.3\u00b0(0.75), 52.5\u00b0(0.44), 64.4\u00b0(0.11), 71.0\u00b0(0.16), 81.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109183", "output": "4.09 4.09 4.09\n60 60 60\nGa 0.250 0.250 0.250\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCu4Se3.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.36), 17.8\u00b0(0.07), 26.8\u00b0(0.08), 28.4\u00b0(1.0), 32.5\u00b0(0.33), 34.9\u00b0(0.11), 36.1\u00b0(0.13), 41.6\u00b0(0.62), 44.7\u00b0(0.6), 48.4\u00b0(0.42), 53.8\u00b0(0.33), 56.2\u00b0(0.1), 65.0\u00b0(0.16), 72.4\u00b0(0.06), 74.6\u00b0(0.05), 80.2\u00b0(0.16), 85.1\u00b0(0.15), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91792", "output": "4.06 4.06 9.97\n90 90 90\nRb 0.000 0.000 0.500\nCu 0.000 0.500 0.840\nCu 0.500 0.000 0.840\nCu 0.000 0.500 0.160\nCu 0.500 0.000 0.160\nSe 0.000 0.000 0.000\nSe 0.500 0.500 0.704\nSe 0.500 0.500 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiTe.\nThe XRD pattern shows main peaks at: 9.8\u00b0(1.0), 19.6\u00b0(0.18), 29.6\u00b0(0.47), 30.4\u00b0(0.98), 32.0\u00b0(0.3), 36.4\u00b0(0.16), 39.8\u00b0(0.06), 42.9\u00b0(0.72), 43.5\u00b0(0.36), 44.7\u00b0(0.12), 48.1\u00b0(0.07), 50.9\u00b0(0.12), 53.5\u00b0(0.38), 60.4\u00b0(0.07), 63.2\u00b0(0.11), 71.3\u00b0(0.15), 71.8\u00b0(0.16), 72.6\u00b0(0.05), 79.5\u00b0(0.23), 85.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120250", "output": "2.94 2.94 9.06\n90 90 90\nHf 0.000 0.000 0.349\nSi 0.000 0.000 0.646\nTe 0.000 0.000 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCu2SnSe4.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.13), 26.6\u00b0(1.0), 43.9\u00b0(0.27), 44.2\u00b0(0.49), 52.0\u00b0(0.29), 52.6\u00b0(0.14), 63.8\u00b0(0.08), 70.8\u00b0(0.1), 80.9\u00b0(0.16), 86.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155438", "output": "7.08 7.08 5.84\n65 65 48\nMg 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nCu 0.750 0.750 0.750\nSn 0.500 0.500 0.500\nSe 0.889 0.385 0.111\nSe 0.111 0.615 0.385\nSe 0.385 0.889 0.615\nSe 0.615 0.111 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSn2Ir2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.1), 21.5\u00b0(0.09), 28.3\u00b0(0.05), 29.5\u00b0(0.06), 31.7\u00b0(0.46), 32.8\u00b0(1.0), 40.5\u00b0(0.68), 43.8\u00b0(0.46), 46.1\u00b0(0.27), 52.3\u00b0(0.24), 58.6\u00b0(0.21), 63.0\u00b0(0.2), 68.2\u00b0(0.05), 68.8\u00b0(0.21), 76.0\u00b0(0.18), 77.7\u00b0(0.06), 82.4\u00b0(0.06), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13895", "output": "4.45 4.45 10.97\n90 90 90\nCe 0.500 0.000 0.753\nCe 0.000 0.500 0.247\nSn 0.500 0.000 0.131\nSn 0.000 0.000 0.500\nSn 0.000 0.500 0.869\nSn 0.500 0.500 0.500\nIr 0.000 0.500 0.635\nIr 0.500 0.500 0.000\nIr 0.000 0.000 0.000\nIr 0.500 0.000 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2HC3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.29), 23.7\u00b0(0.18), 26.2\u00b0(0.21), 29.4\u00b0(0.34), 35.7\u00b0(0.48), 37.5\u00b0(0.13), 38.1\u00b0(1.0), 42.1\u00b0(0.11), 48.5\u00b0(0.14), 55.8\u00b0(0.15), 57.6\u00b0(0.13), 61.5\u00b0(0.26), 63.1\u00b0(0.07), 77.1\u00b0(0.09), 78.6\u00b0(0.08), 83.7\u00b0(0.07), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133158", "output": "6.79 6.79 3.75\n90 90 90\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nCa 0.682 0.182 0.500\nCa 0.318 0.818 0.500\nCa 0.182 0.318 0.500\nCa 0.818 0.682 0.500\nH 0.500 0.500 0.500\nH 0.000 0.000 0.500\nC 0.138 0.638 0.000\nC 0.862 0.362 0.000\nC 0.638 0.862 0.000\nC 0.362 0.138 0.000\nC 0.500 0.000 0.000\nC 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrH.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.27), 39.8\u00b0(0.27), 42.9\u00b0(1.0), 56.0\u00b0(0.14), 68.3\u00b0(0.15), 74.3\u00b0(0.16), 82.0\u00b0(0.17), 84.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18408", "output": "2.75 2.75 4.53\n90 90 120\nCr 0.667 0.333 0.497\nCr 0.333 0.667 0.997\nH 0.667 0.333 0.128\nH 0.333 0.667 0.628"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAg3.\nThe XRD pattern shows main peaks at: 37.4\u00b0(1.0), 43.4\u00b0(0.43), 63.1\u00b0(0.3), 75.7\u00b0(0.34), 79.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128965", "output": "4.17 4.17 4.17\n90 90 90\nTa 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2OsCl.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 27.0\u00b0(0.43), 29.7\u00b0(0.31), 32.7\u00b0(0.98), 40.6\u00b0(0.26), 42.5\u00b0(0.28), 44.8\u00b0(0.22), 51.1\u00b0(0.29), 51.4\u00b0(0.3), 60.5\u00b0(0.09), 61.7\u00b0(0.09), 63.5\u00b0(0.07), 64.4\u00b0(0.08), 68.6\u00b0(0.12), 71.6\u00b0(0.21), 72.5\u00b0(0.1), 76.5\u00b0(0.09), 79.2\u00b0(0.08), 84.4\u00b0(0.16), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74559", "output": "3.01 3.01 6.61\n90 90 90\nBe 0.000 0.000 0.008\nBe 0.500 0.500 0.212\nOs 0.500 0.500 0.891\nCl 0.000 0.000 0.389"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3Ni4Ge4.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.12), 24.8\u00b0(0.15), 27.4\u00b0(0.14), 36.6\u00b0(1.0), 37.4\u00b0(0.3), 38.7\u00b0(0.86), 41.9\u00b0(0.24), 46.5\u00b0(0.32), 46.9\u00b0(0.26), 50.8\u00b0(0.12), 55.3\u00b0(0.09), 56.3\u00b0(0.13), 61.2\u00b0(0.16), 62.6\u00b0(0.1), 64.4\u00b0(0.13), 68.2\u00b0(0.16), 76.2\u00b0(0.09), 79.7\u00b0(0.1), 81.1\u00b0(0.1), 83.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151633", "output": "7.49 7.49 7.49\n149 128 60\nHf 0.500 0.000 0.500\nHf 0.872 0.872 -0.000\nHf 0.128 0.128 -0.000\nNi 0.878 0.677 0.201\nNi 0.122 0.323 0.799\nNi 0.524 0.323 0.201\nNi 0.476 0.677 0.799\nGe 0.287 0.787 0.500\nGe 0.713 0.213 0.500\nGe 0.201 0.500 0.701\nGe 0.799 0.500 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF3.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.24), 18.3\u00b0(1.0), 22.5\u00b0(0.12), 31.5\u00b0(0.11), 33.4\u00b0(0.16), 37.6\u00b0(0.4), 39.8\u00b0(0.2), 42.7\u00b0(0.1), 48.0\u00b0(0.08), 50.8\u00b0(0.21), 62.0\u00b0(0.07), 64.7\u00b0(0.06), 68.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43375", "output": "2.88 5.10 15.78\n90 90 90\nLi 0.750 0.025 0.303\nLi 0.250 0.475 0.803\nLi 0.750 0.525 0.197\nLi 0.250 0.975 0.697\nFe 0.750 0.968 0.089\nFe 0.250 0.532 0.589\nFe 0.750 0.468 0.411\nFe 0.250 0.032 0.911\nF 0.250 0.202 0.360\nF 0.750 0.298 0.860\nF 0.750 0.293 0.529\nF 0.250 0.331 0.696\nF 0.750 0.669 0.304\nF 0.750 0.793 0.971\nF 0.250 0.702 0.140\nF 0.750 0.798 0.640\nF 0.250 0.207 0.029\nF 0.250 0.831 0.804\nF 0.250 0.707 0.471\nF 0.750 0.169 0.196"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBr.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 28.2\u00b0(0.55), 36.4\u00b0(0.59), 39.5\u00b0(0.66), 46.0\u00b0(0.14), 49.3\u00b0(0.66), 54.8\u00b0(0.19), 58.3\u00b0(0.07), 62.2\u00b0(0.12), 63.3\u00b0(0.11), 69.6\u00b0(0.17), 71.7\u00b0(0.12), 72.8\u00b0(0.21), 78.7\u00b0(0.18), 85.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135075", "output": "4.56 4.56 3.16\n90 90 120\nHf 0.000 0.000 0.000\nBr 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPrMn2O6.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.07), 23.0\u00b0(0.08), 32.9\u00b0(1.0), 40.6\u00b0(0.1), 47.0\u00b0(0.26), 47.4\u00b0(0.13), 58.3\u00b0(0.17), 58.7\u00b0(0.23), 68.9\u00b0(0.17), 78.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145350", "output": "5.44 5.50 7.67\n90 90 90\nSr 0.243 0.500 0.500\nSr 0.757 1.000 0.000\nPr 0.737 0.006 0.500\nPr 0.263 0.506 0.000\nMn 0.249 0.001 0.750\nMn 0.751 0.501 0.250\nMn 0.249 0.001 0.250\nMn 0.751 0.501 0.750\nO 0.016 0.734 0.219\nO 0.505 0.754 0.778\nO 0.016 0.734 0.781\nO 0.505 0.754 0.222\nO 0.495 0.254 0.278\nO 0.255 0.953 0.500\nO 0.249 0.064 0.000\nO 0.745 0.453 0.000\nO 0.984 0.234 0.281\nO 0.751 0.564 0.500\nO 0.984 0.234 0.719\nO 0.495 0.254 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCu3.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.12), 37.7\u00b0(0.26), 41.7\u00b0(0.28), 43.3\u00b0(1.0), 57.4\u00b0(0.15), 68.0\u00b0(0.17), 77.2\u00b0(0.18), 83.0\u00b0(0.19), 84.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168509", "output": "5.52 5.52 4.33\n90 90 120\nIn 0.667 0.333 0.250\nIn 0.333 0.667 0.750\nCu 0.844 0.156 0.750\nCu 0.312 0.156 0.750\nCu 0.844 0.688 0.750\nCu 0.156 0.844 0.250\nCu 0.688 0.844 0.250\nCu 0.156 0.312 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3In.\nThe XRD pattern shows main peaks at: 34.8\u00b0(1.0), 40.4\u00b0(0.49), 58.5\u00b0(0.33), 69.9\u00b0(0.38), 73.5\u00b0(0.11), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17797", "output": "4.46 4.46 4.46\n90 90 90\nZr 0.500 0.000 0.500\nZr 0.000 0.500 0.500\nZr 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBiPd.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.9), 26.6\u00b0(0.61), 34.2\u00b0(0.84), 37.1\u00b0(1.0), 43.1\u00b0(0.14), 46.3\u00b0(0.75), 51.4\u00b0(0.3), 54.8\u00b0(0.11), 58.2\u00b0(0.13), 59.4\u00b0(0.12), 65.1\u00b0(0.29), 66.9\u00b0(0.17), 68.0\u00b0(0.35), 73.4\u00b0(0.22), 79.1\u00b0(0.12), 85.2\u00b0(0.15), 89.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178699", "output": "4.84 4.84 3.35\n90 90 120\nNa 0.000 -0.000 0.000\nBi 0.333 0.667 0.500\nPd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3Ir.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.15), 19.0\u00b0(0.11), 20.9\u00b0(0.2), 30.1\u00b0(0.29), 30.7\u00b0(0.17), 31.4\u00b0(0.43), 32.2\u00b0(0.82), 34.5\u00b0(1.0), 36.4\u00b0(0.29), 38.3\u00b0(0.35), 38.6\u00b0(0.16), 39.0\u00b0(0.23), 40.2\u00b0(0.28), 41.4\u00b0(0.22), 48.9\u00b0(0.24), 52.9\u00b0(0.15), 53.9\u00b0(0.21), 56.5\u00b0(0.15), 58.8\u00b0(0.18), 59.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153436", "output": "6.36 7.19 9.32\n90 90 90\nTb 0.828 0.178 0.938\nTb 0.328 0.322 0.062\nTb 0.172 0.822 0.438\nTb 0.672 0.678 0.562\nTb 0.172 0.822 0.062\nTb 0.672 0.678 0.938\nTb 0.828 0.178 0.562\nTb 0.328 0.322 0.438\nTb 0.367 0.033 0.750\nTb 0.867 0.467 0.250\nTb 0.633 0.967 0.250\nTb 0.133 0.533 0.750\nIr 0.551 0.383 0.750\nIr 0.051 0.117 0.250\nIr 0.449 0.617 0.250\nIr 0.949 0.883 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSi2Ir2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.2), 30.0\u00b0(0.79), 34.2\u00b0(1.0), 35.0\u00b0(0.14), 42.9\u00b0(0.44), 47.3\u00b0(0.16), 49.2\u00b0(0.05), 50.3\u00b0(0.22), 56.0\u00b0(0.5), 62.3\u00b0(0.14), 63.8\u00b0(0.07), 68.2\u00b0(0.16), 70.7\u00b0(0.14), 73.1\u00b0(0.11), 81.8\u00b0(0.07), 83.6\u00b0(0.08), 88.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92562", "output": "4.21 4.21 5.84\n111 111 90\nCe 0.365 0.365 0.730\nSi 0.615 0.115 0.230\nSi 0.115 0.615 0.230\nIr 0.996 0.996 0.992\nIr 0.734 0.734 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAg2Sn.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.16), 25.8\u00b0(0.06), 36.8\u00b0(1.0), 43.5\u00b0(0.07), 53.0\u00b0(0.15), 66.3\u00b0(0.34), 78.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100740", "output": "4.88 4.88 4.88\n60 60 59\nNa 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nAg 0.750 0.750 0.750\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrO2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.18), 19.6\u00b0(1.0), 26.9\u00b0(0.63), 32.7\u00b0(0.11), 34.6\u00b0(0.5), 35.4\u00b0(0.13), 36.6\u00b0(0.09), 43.4\u00b0(0.42), 46.4\u00b0(0.12), 49.7\u00b0(0.06), 51.6\u00b0(0.12), 52.1\u00b0(0.13), 53.9\u00b0(0.12), 55.0\u00b0(0.14), 58.3\u00b0(0.13), 60.2\u00b0(0.05), 61.9\u00b0(0.13), 64.3\u00b0(0.05), 66.9\u00b0(0.06), 70.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43398", "output": "5.45 5.45 5.76\n107 107 111\nZr 0.810 0.671 0.981\nZr 0.174 0.307 0.981\nZr 0.992 0.489 0.481\nO 0.168 0.665 0.251\nO 0.027 0.864 0.767\nO 0.618 0.455 0.194\nO 0.958 0.115 0.194\nO 0.367 0.523 0.767\nO 0.816 0.313 0.710"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 29.6\u00b0(0.2), 35.6\u00b0(0.78), 39.1\u00b0(0.34), 42.4\u00b0(0.06), 47.6\u00b0(0.13), 49.8\u00b0(0.06), 63.3\u00b0(0.08), 84.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58288", "output": "4.27 4.27 9.22\n90 90 90\nC 0.500 0.500 0.000\nC 0.000 -0.000 0.250\nC -0.000 0.000 0.750\nC 0.500 0.500 0.500\nO 0.195 0.194 0.250\nO 0.306 0.695 0.500\nO 0.694 0.305 0.000\nO 0.695 0.306 0.500\nO 0.305 0.694 -0.000\nO 0.805 0.806 0.750\nO 0.194 0.195 0.750\nO 0.806 0.805 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTiO2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.33), 35.5\u00b0(0.31), 41.2\u00b0(1.0), 59.7\u00b0(0.52), 71.4\u00b0(0.15), 75.1\u00b0(0.15), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163774", "output": "6.20 6.20 6.20\n60 90 119\nNa 0.500 0.000 -0.000\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.500\nNa 0.000 0.500 0.500\nTi 0.500 0.500 -0.000\nTi 0.000 0.000 -0.000\nTi 0.000 0.500 -0.000\nTi 0.000 0.000 0.500\nO 0.790 0.027 0.237\nO 0.763 0.527 0.210\nO 0.237 0.027 0.237\nO 0.237 0.473 0.237\nO 0.763 0.527 0.763\nO 0.763 0.973 0.763\nO 0.237 0.473 0.790\nO 0.210 0.973 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAsP2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.32), 27.9\u00b0(0.3), 39.8\u00b0(1.0), 47.0\u00b0(0.16), 49.3\u00b0(0.09), 57.5\u00b0(0.14), 63.3\u00b0(0.07), 65.1\u00b0(0.11), 72.2\u00b0(0.29), 77.4\u00b0(0.05), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75647", "output": "4.53 4.53 4.53\n60 60 60\nLi 0.250 0.250 0.250\nAs 0.500 0.500 0.500\nP 0.000 0.000 0.000\nP 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2OsPd.\nThe XRD pattern shows main peaks at: 38.1\u00b0(1.0), 38.5\u00b0(0.46), 39.8\u00b0(0.44), 44.9\u00b0(0.92), 64.0\u00b0(0.11), 64.4\u00b0(0.21), 66.3\u00b0(0.19), 77.2\u00b0(0.13), 78.1\u00b0(0.19), 80.1\u00b0(0.06), 81.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79716", "output": "11.21 7.50 7.50\n22 19 19\nTa 0.748 0.000 0.000\nTa 0.252 -0.000 -0.000\nOs 0.500 0.000 0.000\nPd -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O5F.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.86), 29.4\u00b0(0.83), 37.6\u00b0(1.0), 41.3\u00b0(0.08), 42.7\u00b0(0.12), 43.5\u00b0(0.12), 56.5\u00b0(0.24), 57.7\u00b0(0.25), 65.3\u00b0(0.14), 72.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112450", "output": "2.86 4.37 13.10\n87 90 90\nFe 0.000 0.000 0.000\nFe 0.000 0.022 0.342\nFe 0.000 0.978 0.658\nFe 0.500 0.473 0.158\nFe 0.500 0.500 0.500\nFe 0.500 0.527 0.842\nO 0.500 0.203 0.401\nO 0.500 0.186 0.065\nO 0.000 0.314 0.900\nO 0.000 0.298 0.565\nO 0.000 0.298 0.232\nO 0.000 0.686 0.100\nO 0.000 0.702 0.768\nO 0.500 0.814 0.935\nO 0.500 0.797 0.599\nO 0.000 0.702 0.435\nF 0.500 0.800 0.268\nF 0.500 0.200 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Fe2Si7.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.27), 22.9\u00b0(0.47), 24.6\u00b0(0.44), 28.7\u00b0(0.1), 31.3\u00b0(0.44), 33.0\u00b0(0.18), 33.9\u00b0(0.14), 36.2\u00b0(1.0), 36.6\u00b0(0.72), 39.9\u00b0(0.23), 40.6\u00b0(0.11), 44.2\u00b0(0.27), 45.0\u00b0(0.26), 51.3\u00b0(0.13), 58.7\u00b0(0.09), 59.3\u00b0(0.26), 61.1\u00b0(0.13), 64.9\u00b0(0.19), 76.2\u00b0(0.12), 77.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119104", "output": "12.43 12.43 4.09\n90 90 161\nDy 0.098 0.902 0.500\nDy 0.468 0.532 0.500\nDy 0.783 0.217 0.000\nFe 0.656 0.344 0.000\nFe 0.911 0.089 0.000\nSi 0.373 0.627 0.000\nSi 0.563 0.437 0.000\nSi 0.873 0.127 0.500\nSi 0.003 0.997 0.000\nSi 0.193 0.807 0.000\nSi 0.283 0.717 0.500\nSi 0.693 0.307 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReN.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.39), 36.1\u00b0(1.0), 47.3\u00b0(0.23), 55.7\u00b0(0.33), 56.2\u00b0(0.33), 59.3\u00b0(0.08), 69.1\u00b0(0.09), 76.5\u00b0(0.11), 79.1\u00b0(0.1), 80.5\u00b0(0.23), 85.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37110", "output": "2.72 2.72 6.23\n90 90 90\nRe 0.500 0.000 0.500\nRe 0.000 0.500 0.000\nN 0.000 0.000 0.750\nN 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2MgGe2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.16), 20.9\u00b0(0.08), 24.5\u00b0(0.17), 27.4\u00b0(0.11), 32.4\u00b0(0.29), 34.7\u00b0(1.0), 39.2\u00b0(0.2), 42.5\u00b0(0.17), 45.0\u00b0(0.06), 51.9\u00b0(0.12), 53.5\u00b0(0.09), 56.5\u00b0(0.18), 58.1\u00b0(0.07), 59.2\u00b0(0.12), 69.3\u00b0(0.09), 70.6\u00b0(0.08), 72.8\u00b0(0.13), 73.7\u00b0(0.07), 80.3\u00b0(0.07), 88.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76249", "output": "4.25 7.27 7.27\n90 90 90\nTb 0.500 0.177 0.677\nTb 0.500 0.823 0.323\nTb 0.500 0.323 0.177\nTb 0.500 0.677 0.823\nMg 0.000 0.500 0.500\nMg 0.000 0.000 0.000\nGe 0.000 0.376 0.876\nGe 0.000 0.624 0.124\nGe 0.000 0.124 0.376\nGe 0.000 0.876 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W3Se2S2.\nThe XRD pattern shows main peaks at: 3.0\u00b0(1.0), 12.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28471", "output": "3.35 3.35 29.08\n89 90 119\nTe 0.333 0.666 0.410\nTe 0.333 0.667 0.279\nW 0.334 0.667 0.112\nW 0.333 0.666 0.584\nW 0.667 0.333 0.344\nSe 0.667 0.333 0.527\nSe 0.666 0.333 0.642\nS 0.667 0.334 0.060\nS 0.667 0.334 0.165"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZnGe3.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.91), 25.9\u00b0(0.61), 27.7\u00b0(0.55), 35.9\u00b0(0.51), 42.9\u00b0(1.0), 46.8\u00b0(0.8), 50.0\u00b0(0.12), 50.8\u00b0(0.56), 57.1\u00b0(0.1), 65.3\u00b0(0.19), 73.6\u00b0(0.14), 78.6\u00b0(0.16), 81.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172671", "output": "4.22 4.22 6.88\n90 90 59\nLi 0.000 1.000 0.707\nLi 1.000 0.000 0.288\nZn 0.333 0.333 0.544\nGe 0.667 0.667 0.457\nGe 0.667 0.667 0.074\nGe 0.333 0.333 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBr2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 24.7\u00b0(0.1), 25.1\u00b0(0.47), 28.3\u00b0(0.47), 29.5\u00b0(0.25), 36.5\u00b0(0.36), 37.4\u00b0(0.79), 38.3\u00b0(0.31), 42.0\u00b0(0.12), 42.6\u00b0(0.22), 44.1\u00b0(0.1), 45.1\u00b0(0.39), 46.9\u00b0(0.17), 49.3\u00b0(0.1), 54.8\u00b0(0.11), 58.6\u00b0(0.18), 61.3\u00b0(0.19), 74.4\u00b0(0.1), 75.5\u00b0(0.2), 77.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3513", "output": "4.25 6.46 6.85\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.000\nBr 0.500 0.254 0.343\nBr 0.500 0.746 0.657\nBr 0.000 0.246 0.843\nBr 0.000 0.754 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAu2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.87), 20.1\u00b0(0.3), 32.6\u00b0(0.23), 36.3\u00b0(1.0), 37.5\u00b0(0.91), 40.8\u00b0(0.75), 45.9\u00b0(0.36), 48.7\u00b0(0.1), 59.1\u00b0(0.17), 59.9\u00b0(0.26), 62.3\u00b0(0.13), 65.4\u00b0(0.23), 77.2\u00b0(0.23), 77.9\u00b0(0.11), 80.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152118", "output": "5.71 5.71 9.89\n90 90 119\nK 0.667 0.333 0.939\nK 0.333 0.667 0.439\nK 0.333 0.667 0.061\nK 0.667 0.333 0.561\nAu 0.000 0.000 0.000\nAu 0.000 0.000 0.500\nAu 0.335 0.167 0.250\nAu 0.833 0.167 0.250\nAu 0.833 0.665 0.250\nAu 0.665 0.833 0.750\nAu 0.167 0.833 0.750\nAu 0.167 0.335 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpFeGe.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.58), 29.9\u00b0(0.63), 42.7\u00b0(1.0), 50.6\u00b0(0.29), 53.0\u00b0(0.19), 62.0\u00b0(0.16), 68.3\u00b0(0.11), 70.4\u00b0(0.24), 78.3\u00b0(0.37), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156468", "output": "4.23 4.23 4.23\n60 60 60\nNp 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoLuPd2.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.05), 36.9\u00b0(1.0), 53.1\u00b0(0.17), 66.4\u00b0(0.36), 78.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110805", "output": "4.88 4.88 4.88\n60 60 60\nHo 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nPd 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiIr.\nThe XRD pattern shows main peaks at: 20.4\u00b0(1.0), 38.9\u00b0(0.63), 41.5\u00b0(0.18), 44.3\u00b0(0.89), 58.2\u00b0(0.39), 70.4\u00b0(0.11), 74.2\u00b0(0.18), 77.7\u00b0(0.17), 83.5\u00b0(0.07), 85.2\u00b0(0.14), 87.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8021", "output": "2.67 2.67 4.35\n90 90 119\nLi 0.333 0.667 0.500\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnH4C2F2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 20.0\u00b0(0.4), 21.3\u00b0(0.45), 23.3\u00b0(0.25), 25.1\u00b0(0.32), 25.8\u00b0(0.08), 28.6\u00b0(0.15), 29.7\u00b0(0.15), 31.9\u00b0(0.11), 33.2\u00b0(0.13), 34.5\u00b0(0.15), 36.7\u00b0(0.31), 38.5\u00b0(0.13), 41.0\u00b0(0.15), 41.7\u00b0(0.2), 44.1\u00b0(0.12), 44.8\u00b0(0.12), 51.0\u00b0(0.12), 51.8\u00b0(0.1), 54.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104001", "output": "4.83 6.09 6.77\n68 76 67\nSn 0.602 0.547 0.518\nSn 0.835 0.018 0.018\nH 0.044 0.267 0.159\nH 0.393 0.298 0.377\nH 0.730 0.096 0.497\nH 0.707 0.469 0.039\nH 0.486 0.881 0.722\nH 0.223 0.583 0.992\nH 0.951 0.684 0.814\nH 0.214 0.983 0.544\nC 0.631 0.272 0.376\nC 0.806 0.293 0.160\nC 0.327 0.826 0.675\nC 0.110 0.739 0.861\nF 0.482 0.861 0.180\nF 0.955 0.704 0.356\nF 0.960 0.332 0.704\nF 0.477 0.233 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3SiNi3O8.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 36.0\u00b0(0.13), 37.6\u00b0(0.22), 38.9\u00b0(0.07), 43.2\u00b0(0.23), 45.6\u00b0(0.39), 48.8\u00b0(0.07), 57.2\u00b0(0.05), 59.9\u00b0(0.09), 64.4\u00b0(0.11), 64.9\u00b0(0.11), 67.4\u00b0(0.09), 83.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47127", "output": "5.04 5.56 5.09\n90 111 90\nLi 0.000 0.500 0.000\nLi 0.500 0.756 0.000\nLi 0.500 0.244 0.000\nSi 0.500 0.000 0.500\nNi -0.000 0.754 0.500\nNi -0.000 0.246 0.500\nNi 0.500 0.500 0.500\nO 0.729 0.000 0.298\nO 0.763 0.500 0.280\nO 0.717 0.760 0.716\nO 0.283 0.760 0.284\nO 0.717 0.240 0.716\nO 0.271 0.000 0.702\nO 0.237 0.500 0.720\nO 0.283 0.240 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCdAu.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.74), 40.1\u00b0(1.0), 47.4\u00b0(0.35), 57.9\u00b0(0.17), 63.7\u00b0(0.16), 72.8\u00b0(0.35), 78.0\u00b0(0.12), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160963", "output": "4.50 4.50 4.50\n60 60 60\nZn 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPS3.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.86), 25.1\u00b0(0.06), 27.5\u00b0(0.05), 28.7\u00b0(0.08), 30.1\u00b0(0.53), 32.6\u00b0(0.08), 35.1\u00b0(1.0), 36.7\u00b0(0.08), 37.9\u00b0(0.12), 41.0\u00b0(0.07), 48.2\u00b0(0.26), 52.8\u00b0(0.38), 56.8\u00b0(0.06), 65.0\u00b0(0.14), 86.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4423", "output": "6.00 6.00 6.78\n98 98 119\nZn 0.332 0.668 -0.000\nZn 0.668 0.332 0.000\nP 0.057 0.057 0.172\nP 0.943 0.943 0.828\nS 0.413 0.083 0.251\nS 0.917 0.587 0.749\nS 0.248 0.248 0.752\nS 0.752 0.752 0.248\nS 0.587 0.917 0.749\nS 0.083 0.413 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoRu3.\nThe XRD pattern shows main peaks at: 40.6\u00b0(1.0), 47.2\u00b0(0.51), 69.0\u00b0(0.29), 83.2\u00b0(0.37), 87.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188248", "output": "3.85 3.85 3.85\n90 90 90\nRu 0.000 0.500 0.500\nRu 0.500 0.000 0.500\nRu 0.500 0.500 0.000\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Tl.\nThe XRD pattern shows main peaks at: 31.4\u00b0(1.0), 36.5\u00b0(0.52), 52.5\u00b0(0.38), 62.5\u00b0(0.47), 65.6\u00b0(0.13), 77.5\u00b0(0.06), 86.0\u00b0(0.2), 88.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128389", "output": "4.93 4.93 4.93\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGeCl3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.57), 20.5\u00b0(1.0), 21.7\u00b0(0.7), 22.6\u00b0(0.33), 24.6\u00b0(0.46), 25.7\u00b0(0.61), 27.8\u00b0(0.69), 28.8\u00b0(0.3), 31.5\u00b0(0.61), 34.4\u00b0(0.75), 36.6\u00b0(0.43), 37.7\u00b0(0.29), 39.5\u00b0(0.28), 39.9\u00b0(0.32), 41.0\u00b0(0.21), 42.9\u00b0(0.19), 52.2\u00b0(0.17), 54.6\u00b0(0.19), 55.9\u00b0(0.27), 56.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36986", "output": "5.73 6.94 7.49\n90 104 90\nTl 0.675 0.250 0.792\nTl 0.325 0.750 0.208\nGe 0.924 0.250 0.388\nGe 0.076 0.750 0.612\nCl 0.803 -0.002 0.173\nCl 0.197 0.498 0.827\nCl 0.673 0.750 0.639\nCl 0.327 0.250 0.361\nCl 0.197 0.002 0.827\nCl 0.803 0.502 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPN.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.28), 23.9\u00b0(1.0), 26.0\u00b0(0.26), 27.2\u00b0(0.21), 34.0\u00b0(0.41), 35.6\u00b0(0.43), 36.5\u00b0(0.11), 39.4\u00b0(0.07), 43.3\u00b0(0.26), 46.6\u00b0(0.17), 48.8\u00b0(0.13), 53.0\u00b0(0.11), 55.1\u00b0(0.18), 56.2\u00b0(0.11), 56.8\u00b0(0.06), 59.3\u00b0(0.07), 61.9\u00b0(0.17), 64.5\u00b0(0.06), 69.8\u00b0(0.1), 87.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137028", "output": "3.73 3.73 6.86\n90 90 90\nSr 0.000 0.000 0.672\nP 0.000 0.000 0.237\nN 0.000 0.000 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAu4.\nThe XRD pattern shows main peaks at: 8.2\u00b0(0.26), 16.4\u00b0(0.07), 24.8\u00b0(0.08), 33.2\u00b0(0.17), 33.9\u00b0(0.1), 35.2\u00b0(0.06), 36.3\u00b0(1.0), 36.6\u00b0(0.5), 38.8\u00b0(0.12), 39.3\u00b0(0.06), 41.9\u00b0(0.28), 43.8\u00b0(0.54), 44.3\u00b0(0.28), 59.4\u00b0(0.13), 60.2\u00b0(0.24), 71.8\u00b0(0.15), 73.0\u00b0(0.07), 75.3\u00b0(0.1), 75.9\u00b0(0.09), 77.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103733", "output": "3.07 3.07 10.92\n82 82 60\nAl 0.000 0.000 0.000\nAu 0.391 0.391 0.822\nAu 0.798 0.798 0.606\nAu 0.202 0.202 0.394\nAu 0.609 0.609 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3As.\nThe XRD pattern shows main peaks at: 41.7\u00b0(1.0), 48.5\u00b0(0.45), 71.1\u00b0(0.26), 85.9\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101555", "output": "3.75 3.75 3.75\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMg6Mo.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.4), 16.6\u00b0(1.0), 24.3\u00b0(0.16), 24.7\u00b0(0.15), 28.2\u00b0(0.15), 29.4\u00b0(0.13), 33.6\u00b0(0.46), 36.8\u00b0(0.27), 37.2\u00b0(0.49), 38.4\u00b0(0.43), 40.6\u00b0(0.2), 45.5\u00b0(0.07), 47.3\u00b0(0.17), 48.1\u00b0(0.13), 50.7\u00b0(0.23), 60.9\u00b0(0.06), 61.6\u00b0(0.12), 66.6\u00b0(0.09), 67.4\u00b0(0.09), 73.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92907", "output": "6.34 6.34 4.88\n90 90 122\nHf 0.302 0.198 0.750\nMg 0.180 0.828 0.250\nMg 0.672 0.320 0.250\nMg 0.674 0.826 0.250\nMg 0.316 0.672 0.750\nMg 0.828 0.184 0.750\nMg 0.830 0.670 0.750\nMo 0.198 0.302 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3OF5.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 33.3\u00b0(0.54), 38.4\u00b0(0.24), 51.1\u00b0(0.54), 54.3\u00b0(0.19), 65.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42998", "output": "4.77 9.76 4.79\n90 89 90\nMn 0.969 0.000 0.023\nMn 0.997 0.657 0.984\nMn 0.997 0.343 0.984\nMn 0.503 0.157 0.484\nMn 0.503 0.843 0.484\nMn 0.531 0.500 0.523\nO 0.821 0.500 0.806\nO 0.679 0.000 0.306\nF 0.186 0.824 0.190\nF 0.314 0.324 0.690\nF 0.314 0.676 0.690\nF 0.272 0.000 0.712\nF 0.792 0.832 0.805\nF 0.708 0.668 0.305\nF 0.792 0.168 0.805\nF 0.228 0.500 0.212\nF 0.708 0.332 0.305\nF 0.186 0.176 0.190"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3N.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.64), 23.9\u00b0(0.12), 24.7\u00b0(0.31), 26.9\u00b0(1.0), 34.6\u00b0(0.26), 37.4\u00b0(0.13), 39.0\u00b0(0.38), 42.0\u00b0(0.13), 44.9\u00b0(0.31), 49.3\u00b0(0.07), 50.6\u00b0(0.08), 53.5\u00b0(0.13), 57.1\u00b0(0.08), 63.2\u00b0(0.08), 64.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14276", "output": "7.45 7.45 7.22\n90 90 120\nK 0.273 -0.000 0.250\nK 0.727 0.000 0.750\nK 0.273 0.273 0.750\nK -0.000 0.273 0.250\nK 0.727 0.727 0.250\nK 0.000 0.727 0.750\nN 0.000 0.000 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4BeW.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.79), 22.2\u00b0(0.58), 31.6\u00b0(0.55), 37.2\u00b0(1.0), 38.9\u00b0(0.24), 49.6\u00b0(0.21), 51.0\u00b0(0.24), 56.2\u00b0(0.21), 60.0\u00b0(0.32), 65.9\u00b0(0.14), 69.4\u00b0(0.15), 70.5\u00b0(0.13), 74.9\u00b0(0.09), 78.2\u00b0(0.11), 79.3\u00b0(0.09), 86.8\u00b0(0.09), 87.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65236", "output": "5.67 5.67 5.67\n60 60 60\nNa 0.125 0.625 0.625\nNa 0.625 0.625 0.625\nNa 0.625 0.125 0.625\nNa 0.625 0.625 0.125\nBe 0.000 0.000 0.000\nW 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdNi3N.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.12), 40.5\u00b0(1.0), 47.1\u00b0(0.57), 68.8\u00b0(0.34), 83.0\u00b0(0.33), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36674", "output": "3.86 3.86 3.86\n90 90 90\nCd 0.000 0.000 0.000\nNi 0.500 0.500 0.000\nNi 0.500 0.000 0.500\nNi 0.000 0.500 0.500\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbK2AgCl6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(1.0), 23.8\u00b0(1.0), 33.9\u00b0(0.8), 38.0\u00b0(0.55), 41.8\u00b0(0.48), 48.6\u00b0(0.57), 51.8\u00b0(0.28), 54.8\u00b0(0.21), 60.6\u00b0(0.18), 71.2\u00b0(0.06), 81.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104514", "output": "7.49 7.49 7.49\n60 60 60\nTb 0.000 0.000 0.000\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nCl 0.753 0.247 0.247\nCl 0.247 0.247 0.753\nCl 0.247 0.753 0.753\nCl 0.247 0.753 0.247\nCl 0.753 0.247 0.753\nCl 0.753 0.753 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCo2Si4O12.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.92), 20.3\u00b0(0.3), 20.6\u00b0(0.34), 25.1\u00b0(0.1), 30.5\u00b0(1.0), 31.5\u00b0(0.67), 36.0\u00b0(0.74), 37.1\u00b0(0.44), 41.7\u00b0(0.26), 43.5\u00b0(0.22), 44.1\u00b0(0.14), 45.3\u00b0(0.1), 47.9\u00b0(0.1), 54.2\u00b0(0.1), 57.0\u00b0(0.16), 58.4\u00b0(0.18), 61.6\u00b0(0.12), 62.6\u00b0(0.17), 68.1\u00b0(0.12), 68.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10911", "output": "5.24 6.40 6.40\n84 77 77\nCa 0.750 0.302 0.698\nCo 0.250 0.083 0.917\nCo 0.750 0.912 0.088\nSi 0.279 0.196 0.384\nSi 0.221 0.616 0.804\nSi 0.767 0.393 0.201\nSi 0.733 0.799 0.607\nO 0.635 0.971 0.807\nO 0.865 0.193 0.029\nO 0.707 0.624 0.083\nO 0.793 0.917 0.376\nO 0.314 0.372 0.900\nO 0.502 0.655 0.640\nO -0.002 0.360 0.345\nO 0.372 0.029 0.186\nO 0.995 0.622 0.661\nO 0.505 0.339 0.378\nO 0.186 0.100 0.628\nO 0.128 0.814 0.971"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuOs.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.58), 31.6\u00b0(1.0), 33.5\u00b0(0.44), 35.9\u00b0(0.32), 45.2\u00b0(0.46), 46.7\u00b0(0.87), 48.5\u00b0(0.16), 57.5\u00b0(0.38), 61.5\u00b0(0.08), 65.9\u00b0(0.16), 68.5\u00b0(0.06), 70.5\u00b0(0.06), 74.9\u00b0(0.18), 76.0\u00b0(0.17), 77.4\u00b0(0.08), 79.3\u00b0(0.14), 84.6\u00b0(0.32), 87.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71430", "output": "2.83 2.83 5.34\n90 90 90\nBe 0.000 0.000 0.737\nBe 0.000 0.000 0.263\nCu 0.500 0.500 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCN2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.94), 29.1\u00b0(0.47), 30.6\u00b0(0.16), 33.3\u00b0(0.24), 34.8\u00b0(0.53), 38.5\u00b0(1.0), 48.7\u00b0(0.22), 51.6\u00b0(0.45), 54.3\u00b0(0.24), 58.0\u00b0(0.21), 62.0\u00b0(0.1), 63.7\u00b0(0.11), 65.5\u00b0(0.06), 68.3\u00b0(0.11), 69.9\u00b0(0.07), 73.2\u00b0(0.11), 73.6\u00b0(0.08), 82.6\u00b0(0.08), 85.4\u00b0(0.06), 88.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150022", "output": "3.42 3.42 9.42\n90 90 128\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nC 0.387 0.613 0.750\nC 0.613 0.387 0.250\nN 0.378 0.622 0.619\nN 0.622 0.378 0.119\nN 0.378 0.622 0.881\nN 0.622 0.378 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6NiW.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.54), 17.2\u00b0(1.0), 18.9\u00b0(0.15), 25.1\u00b0(0.23), 25.7\u00b0(0.32), 29.1\u00b0(0.18), 30.6\u00b0(0.14), 34.9\u00b0(0.7), 38.4\u00b0(0.67), 40.0\u00b0(0.65), 42.3\u00b0(0.23), 48.9\u00b0(0.22), 49.9\u00b0(0.19), 52.8\u00b0(0.24), 60.4\u00b0(0.1), 63.9\u00b0(0.11), 69.3\u00b0(0.1), 70.3\u00b0(0.11), 73.8\u00b0(0.11), 76.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94097", "output": "6.14 6.14 4.70\n90 90 123\nMg 0.177 0.847 0.250\nMg 0.653 0.323 0.250\nMg 0.674 0.826 0.250\nMg 0.322 0.667 0.750\nMg 0.833 0.178 0.750\nMg 0.830 0.670 0.750\nNi 0.200 0.300 0.250\nW 0.311 0.189 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeRu2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.14), 30.6\u00b0(0.25), 43.9\u00b0(1.0), 52.0\u00b0(0.07), 54.5\u00b0(0.06), 63.8\u00b0(0.16), 72.4\u00b0(0.08), 80.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190544", "output": "4.13 4.13 4.13\n60 60 60\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750\nGe 0.500 0.500 0.500\nBe -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CrO5.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 28.1\u00b0(0.9), 32.1\u00b0(0.9), 35.4\u00b0(0.84), 36.7\u00b0(0.28), 38.2\u00b0(0.37), 42.1\u00b0(0.43), 44.5\u00b0(0.25), 46.9\u00b0(0.34), 55.0\u00b0(0.44), 55.6\u00b0(0.49), 58.4\u00b0(0.58), 58.8\u00b0(0.17), 63.2\u00b0(0.1), 65.3\u00b0(0.21), 67.1\u00b0(0.45), 70.0\u00b0(0.16), 71.4\u00b0(0.16), 72.0\u00b0(0.19), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163834", "output": "4.90 5.36 6.78\n71 89 62\nAl 0.640 0.738 0.715\nAl 0.379 0.260 0.781\nAl 0.620 0.738 0.215\nAl 0.359 0.260 0.281\nCr 0.999 0.999 0.498\nCr 0.999 0.999 0.998\nO 0.036 0.622 0.651\nO 0.739 0.830 0.945\nO 0.429 0.830 0.445\nO 0.659 0.376 0.845\nO 0.340 0.622 0.151\nO 0.199 0.999 0.748\nO 0.570 0.168 0.551\nO 0.260 0.168 0.051\nO 0.963 0.376 0.345\nO 0.800 0.999 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMo6S8.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.78), 19.2\u00b0(0.85), 19.5\u00b0(0.69), 23.4\u00b0(0.29), 23.9\u00b0(0.37), 30.6\u00b0(0.26), 31.0\u00b0(0.87), 33.9\u00b0(0.77), 39.0\u00b0(0.1), 41.2\u00b0(0.63), 42.1\u00b0(0.89), 43.9\u00b0(0.75), 44.3\u00b0(0.38), 46.5\u00b0(1.0), 47.8\u00b0(0.15), 51.1\u00b0(0.22), 60.6\u00b0(0.34), 63.7\u00b0(0.22), 71.8\u00b0(0.24), 79.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152885", "output": "6.49 6.49 6.49\n89 89 89\nTb 0.000 0.000 0.000\nMo 0.439 0.776 0.579\nMo 0.776 0.579 0.439\nMo 0.579 0.439 0.776\nMo 0.561 0.224 0.421\nMo 0.224 0.421 0.561\nMo 0.421 0.561 0.224\nS 0.761 0.761 0.761\nS 0.239 0.239 0.239\nS 0.873 0.245 0.631\nS 0.245 0.631 0.873\nS 0.631 0.873 0.245\nS 0.127 0.755 0.369\nS 0.755 0.369 0.127\nS 0.369 0.127 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Co.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.13), 27.9\u00b0(0.11), 29.2\u00b0(0.09), 30.0\u00b0(0.14), 31.6\u00b0(0.32), 32.0\u00b0(0.3), 32.7\u00b0(1.0), 33.5\u00b0(0.46), 35.3\u00b0(0.32), 35.9\u00b0(0.42), 37.7\u00b0(0.12), 39.5\u00b0(0.15), 42.4\u00b0(0.14), 50.7\u00b0(0.19), 56.0\u00b0(0.17), 58.9\u00b0(0.29), 60.2\u00b0(0.13), 61.0\u00b0(0.13), 62.3\u00b0(0.2), 70.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154358", "output": "6.13 6.82 9.20\n90 90 90\nEr 0.824 0.176 0.933\nEr 0.324 0.324 0.067\nEr 0.176 0.824 0.433\nEr 0.676 0.676 0.567\nEr 0.176 0.824 0.067\nEr 0.676 0.676 0.933\nEr 0.824 0.176 0.567\nEr 0.324 0.324 0.433\nEr 0.360 0.041 0.750\nEr 0.860 0.459 0.250\nEr 0.640 0.959 0.250\nEr 0.140 0.541 0.750\nCo 0.547 0.388 0.750\nCo 0.047 0.112 0.250\nCo 0.453 0.612 0.250\nCo 0.953 0.888 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ReHg.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.41), 29.1\u00b0(0.17), 33.9\u00b0(1.0), 42.7\u00b0(0.51), 43.7\u00b0(0.35), 44.3\u00b0(0.16), 46.3\u00b0(0.11), 53.4\u00b0(0.14), 63.6\u00b0(0.13), 64.0\u00b0(0.2), 69.2\u00b0(0.17), 71.4\u00b0(0.06), 74.1\u00b0(0.23), 79.7\u00b0(0.16), 80.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69587", "output": "2.93 2.93 6.13\n90 90 90\nBe 0.000 0.000 0.018\nBe 0.500 0.500 0.199\nRe 0.500 0.500 0.818\nHg 0.000 0.000 0.465"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeP.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.23), 35.0\u00b0(1.0), 42.7\u00b0(0.13), 48.9\u00b0(0.26), 51.7\u00b0(0.07), 61.6\u00b0(0.15), 66.9\u00b0(0.18), 73.2\u00b0(0.1), 82.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193030", "output": "3.72 3.72 4.23\n90 90 120\nP 0.333 0.667 0.500\nCa -0.000 -0.000 -0.000\nBe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAsRh.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.13), 23.9\u00b0(0.25), 27.4\u00b0(0.13), 36.7\u00b0(1.0), 40.2\u00b0(0.86), 42.5\u00b0(0.53), 48.5\u00b0(0.38), 48.9\u00b0(0.3), 49.3\u00b0(0.56), 66.8\u00b0(0.26), 71.4\u00b0(0.23), 78.4\u00b0(0.31), 85.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150179", "output": "6.50 6.50 3.72\n90 90 120\nCr 0.000 0.407 0.500\nCr 0.593 0.593 0.500\nCr 0.407 -0.000 0.500\nAs 0.667 0.333 0.000\nAs 0.333 0.667 0.000\nAs 1.000 -0.000 0.500\nRh 0.000 0.744 0.000\nRh 0.256 0.256 0.000\nRh 0.744 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrHF4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 25.0\u00b0(0.47), 29.7\u00b0(0.31), 32.2\u00b0(0.14), 37.9\u00b0(0.06), 41.2\u00b0(0.67), 47.1\u00b0(0.35), 51.6\u00b0(0.13), 53.0\u00b0(0.24), 58.2\u00b0(0.17), 61.9\u00b0(0.1), 67.4\u00b0(0.07), 70.2\u00b0(0.2), 76.9\u00b0(0.06), 86.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114205", "output": "4.65 2.78 4.66\n90 99 90\nCr 0.000 0.000 0.000\nH 0.500 0.500 0.500\nF 0.684 0.000 0.682\nF 0.186 0.500 0.817\nF 0.814 0.500 0.183\nF 0.316 0.000 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdRu2.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.39), 35.4\u00b0(0.86), 39.1\u00b0(1.0), 40.3\u00b0(0.82), 44.3\u00b0(0.13), 61.3\u00b0(0.34), 63.9\u00b0(0.22), 65.2\u00b0(0.33), 70.7\u00b0(0.27), 84.2\u00b0(0.09), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141176", "output": "5.33 5.33 9.12\n90 90 120\nNd 0.333 0.667 0.433\nNd 0.667 0.333 0.567\nNd 0.667 0.333 0.933\nNd 0.333 0.667 0.067\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000\nRu 0.831 0.169 0.250\nRu 0.831 0.662 0.250\nRu 0.338 0.169 0.250\nRu 0.169 0.831 0.750\nRu 0.169 0.338 0.750\nRu 0.662 0.831 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPdCl2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.14), 24.3\u00b0(0.59), 26.6\u00b0(1.0), 33.6\u00b0(0.89), 34.1\u00b0(0.18), 36.8\u00b0(0.12), 41.9\u00b0(0.54), 44.2\u00b0(0.35), 48.3\u00b0(0.31), 50.7\u00b0(0.18), 54.8\u00b0(0.23), 56.0\u00b0(0.25), 61.4\u00b0(0.1), 62.2\u00b0(0.09), 67.5\u00b0(0.2), 70.7\u00b0(0.1), 73.8\u00b0(0.1), 76.0\u00b0(0.09), 80.6\u00b0(0.13), 85.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115918", "output": "3.77 3.77 7.33\n90 90 90\nRb 0.500 0.500 0.586\nPd 0.000 0.000 0.028\nCl 0.000 0.000 0.380\nCl 0.500 0.500 0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCl.\nThe XRD pattern shows main peaks at: 34.2\u00b0(1.0), 39.6\u00b0(0.53), 57.3\u00b0(0.33), 68.4\u00b0(0.32), 71.9\u00b0(0.1), 85.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18371", "output": "3.21 3.21 3.21\n60 60 60\nH 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyOF.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.29), 28.7\u00b0(1.0), 33.1\u00b0(0.41), 47.2\u00b0(0.31), 47.8\u00b0(0.37), 56.0\u00b0(0.12), 56.4\u00b0(0.27), 59.4\u00b0(0.08), 69.5\u00b0(0.09), 77.2\u00b0(0.13), 79.5\u00b0(0.08), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148957", "output": "6.69 6.69 6.69\n33 33 33\nDy 0.742 0.742 0.742\nDy 0.258 0.258 0.258\nO 0.621 0.621 0.621\nO 0.379 0.379 0.379\nF 0.870 0.870 0.870\nF 0.130 0.130 0.130"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTc2Os.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.23), 27.3\u00b0(0.15), 31.9\u00b0(0.24), 34.8\u00b0(0.35), 41.4\u00b0(0.13), 42.5\u00b0(1.0), 45.8\u00b0(0.45), 54.1\u00b0(0.09), 56.3\u00b0(0.08), 63.5\u00b0(0.13), 66.8\u00b0(0.14), 75.4\u00b0(0.13), 77.6\u00b0(0.07), 81.2\u00b0(0.12), 81.7\u00b0(0.07), 82.4\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70991", "output": "2.80 2.80 6.54\n90 90 90\nBe 0.000 0.000 0.508\nTc 0.000 0.000 0.996\nTc 0.500 0.500 0.279\nOs 0.500 0.500 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSnO4.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.77), 33.0\u00b0(1.0), 38.2\u00b0(0.29), 51.3\u00b0(0.48), 55.3\u00b0(0.2), 62.4\u00b0(0.27), 65.7\u00b0(0.23), 69.2\u00b0(0.1), 78.4\u00b0(0.08), 78.9\u00b0(0.08), 81.7\u00b0(0.11), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138680", "output": "4.71 4.71 3.32\n90 90 90\nAg 0.500 0.500 0.000\nSn 0.000 0.000 0.500\nO 0.808 0.808 0.000\nO 0.310 0.690 0.500\nO 0.192 0.192 0.000\nO 0.690 0.310 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNb2Os2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.06), 21.9\u00b0(0.79), 28.7\u00b0(0.5), 32.3\u00b0(1.0), 33.3\u00b0(0.89), 41.0\u00b0(1.0), 44.7\u00b0(0.91), 47.2\u00b0(0.55), 53.2\u00b0(0.5), 59.5\u00b0(0.34), 64.3\u00b0(0.43), 67.3\u00b0(0.09), 69.3\u00b0(0.11), 69.9\u00b0(0.21), 70.4\u00b0(0.11), 77.3\u00b0(0.34), 79.2\u00b0(0.14), 83.8\u00b0(0.13), 84.9\u00b0(0.25), 89.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193959", "output": "4.40 4.40 6.19\n69 69 90\nY -0.000 -0.000 0.000\nNb 0.750 0.250 0.500\nNb 0.250 0.750 0.500\nOs 0.382 0.382 0.236\nOs 0.618 0.618 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg3.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.3), 22.6\u00b0(0.75), 25.8\u00b0(0.38), 29.9\u00b0(0.22), 34.5\u00b0(1.0), 43.6\u00b0(0.26), 46.0\u00b0(0.13), 53.0\u00b0(0.19), 61.5\u00b0(0.18), 64.7\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168071", "output": "6.91 6.91 5.24\n90 90 120\nLa 0.667 0.333 0.750\nLa 0.333 0.667 0.250\nMg 0.160 0.840 0.750\nMg 0.680 0.840 0.750\nMg 0.160 0.320 0.750\nMg 0.840 0.160 0.250\nMg 0.840 0.680 0.250\nMg 0.320 0.160 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAlCu.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.1), 21.3\u00b0(0.22), 24.6\u00b0(0.3), 28.5\u00b0(0.27), 32.7\u00b0(0.93), 35.8\u00b0(1.0), 37.9\u00b0(0.28), 43.3\u00b0(0.42), 43.9\u00b0(0.18), 50.4\u00b0(0.11), 52.6\u00b0(0.33), 57.4\u00b0(0.3), 58.9\u00b0(0.16), 62.9\u00b0(0.11), 69.0\u00b0(0.18), 70.4\u00b0(0.18), 72.7\u00b0(0.08), 74.5\u00b0(0.1), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90184", "output": "4.18 7.25 7.25\n120 90 90\nPr 0.500 0.583 0.000\nPr 0.500 0.417 0.417\nPr 0.500 1.000 0.583\nAl 0.000 0.228 -0.000\nAl 0.000 0.772 0.772\nAl 0.000 -0.000 0.228\nCu 0.000 0.333 0.667\nCu 0.000 0.667 0.333\nCu 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgSe2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 31.3\u00b0(0.5), 44.6\u00b0(0.72), 55.4\u00b0(0.33), 64.6\u00b0(0.11), 65.3\u00b0(0.05), 73.5\u00b0(0.23), 74.1\u00b0(0.14), 82.0\u00b0(0.22), 82.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103670", "output": "4.08 4.08 5.71\n90 90 90\nY 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nSe 0.000 0.000 0.500\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(1.0), 37.4\u00b0(0.13), 39.0\u00b0(0.45), 45.1\u00b0(0.08), 49.2\u00b0(0.36), 59.2\u00b0(0.12), 64.9\u00b0(0.09), 66.3\u00b0(0.12), 69.6\u00b0(0.14), 77.7\u00b0(0.07), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8247", "output": "5.01 5.01 5.01\n32 32 32\nNi 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe XRD pattern shows main peaks at: 8.4\u00b0(1.0), 25.8\u00b0(0.12), 28.5\u00b0(0.09), 30.7\u00b0(0.07), 33.3\u00b0(0.18), 36.3\u00b0(0.08), 39.5\u00b0(0.12), 45.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78317", "output": "4.04 4.04 10.72\n84 79 60\nCe 0.925 0.150 1.000\nSe 0.339 0.484 0.838\nSe 0.178 0.484 0.162"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Be.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.2), 25.6\u00b0(0.19), 31.5\u00b0(1.0), 36.6\u00b0(0.46), 41.1\u00b0(0.1), 45.2\u00b0(0.08), 52.7\u00b0(0.3), 62.7\u00b0(0.35), 65.8\u00b0(0.1), 86.3\u00b0(0.12), 89.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129831", "output": "4.92 4.92 4.92\n90 90 90\nCa 0.000 0.500 0.500\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.000\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2BeNb.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.51), 21.8\u00b0(0.15), 29.9\u00b0(0.26), 31.9\u00b0(0.44), 32.9\u00b0(0.26), 37.3\u00b0(1.0), 42.8\u00b0(0.43), 44.3\u00b0(0.14), 45.0\u00b0(0.17), 48.5\u00b0(0.08), 55.0\u00b0(0.23), 62.1\u00b0(0.13), 63.3\u00b0(0.12), 65.0\u00b0(0.16), 71.5\u00b0(0.08), 72.1\u00b0(0.1), 73.2\u00b0(0.07), 74.7\u00b0(0.23), 80.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71198", "output": "2.99 2.99 8.17\n90 90 90\nSc 0.000 0.000 0.979\nSc 0.500 0.500 0.302\nBe 0.000 0.000 0.513\nNb 0.500 0.500 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCuNiGe2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.09), 23.7\u00b0(0.31), 31.3\u00b0(0.35), 34.8\u00b0(0.87), 36.1\u00b0(1.0), 44.8\u00b0(0.53), 50.7\u00b0(0.34), 57.9\u00b0(0.4), 64.4\u00b0(0.18), 65.3\u00b0(0.19), 69.9\u00b0(0.25), 75.6\u00b0(0.06), 77.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102660", "output": "5.79 5.79 5.79\n139 139 59\nU 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nNi 0.750 0.250 0.500\nGe 0.623 0.623 0.000\nGe 0.377 0.377 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb.\nThe XRD pattern shows main peaks at: 8.1\u00b0(1.0), 11.5\u00b0(0.24), 18.2\u00b0(0.77), 19.6\u00b0(0.53), 21.3\u00b0(0.21), 23.0\u00b0(0.49), 24.5\u00b0(0.43), 26.9\u00b0(0.58), 30.4\u00b0(0.49), 31.5\u00b0(0.43), 32.8\u00b0(0.17), 34.9\u00b0(0.12), 38.5\u00b0(0.2), 40.3\u00b0(0.17), 42.2\u00b0(0.11), 44.1\u00b0(0.16), 44.7\u00b0(0.2), 46.2\u00b0(0.14), 46.5\u00b0(0.15), 47.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149824", "output": "11.82 11.82 11.82\n98 98 134\nRb 0.853 0.353 0.207\nRb 0.147 0.647 0.793\nRb 0.353 0.147 0.500\nRb 0.647 0.853 0.500\nRb 0.853 0.647 0.500\nRb 0.147 0.353 0.500\nRb 0.353 0.853 0.207\nRb 0.647 0.147 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Si6Cu4.\nThe XRD pattern shows main peaks at: 6.2\u00b0(0.26), 12.4\u00b0(0.1), 25.6\u00b0(0.26), 32.5\u00b0(0.08), 37.2\u00b0(0.22), 39.0\u00b0(1.0), 48.6\u00b0(0.33), 63.3\u00b0(0.07), 71.2\u00b0(0.1), 84.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96990", "output": "3.74 3.74 14.47\n97 97 90\nZr 0.675 0.675 0.350\nZr 0.325 0.325 0.650\nZr 0.000 0.000 0.000\nSi 0.146 0.146 0.292\nSi 0.854 0.854 0.708\nSi 0.541 0.541 0.082\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.459 0.459 0.918\nCu 0.910 0.410 0.819\nCu 0.590 0.090 0.181\nCu 0.090 0.590 0.181\nCu 0.410 0.910 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2Cl.\nThe XRD pattern shows main peaks at: 16.0\u00b0(1.0), 27.9\u00b0(0.94), 32.2\u00b0(0.22), 36.2\u00b0(0.78), 38.0\u00b0(0.86), 41.5\u00b0(0.7), 49.2\u00b0(0.97), 54.9\u00b0(0.3), 57.5\u00b0(0.21), 65.0\u00b0(0.06), 67.5\u00b0(0.19), 76.8\u00b0(0.16), 87.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185693", "output": "3.34 3.35 6.03\n105 106 90\nZn 0.693 0.710 0.577\nZn 0.094 0.113 0.380\nCl 0.894 0.116 0.978"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7Sn2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.76), 22.0\u00b0(0.56), 23.0\u00b0(0.78), 26.3\u00b0(0.46), 28.1\u00b0(0.35), 32.3\u00b0(0.16), 34.1\u00b0(0.08), 38.4\u00b0(0.22), 39.0\u00b0(1.0), 41.6\u00b0(0.16), 43.0\u00b0(0.2), 44.4\u00b0(0.23), 44.9\u00b0(0.13), 47.9\u00b0(0.14), 48.3\u00b0(0.15), 56.2\u00b0(0.15), 57.1\u00b0(0.1), 59.0\u00b0(0.16), 61.6\u00b0(0.11), 69.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163463", "output": "4.69 8.44 8.44\n109 90 90\nLi -0.000 -0.000 0.000\nLi 0.500 0.500 0.500\nLi -0.000 0.346 0.346\nLi 0.000 0.654 0.654\nLi 0.500 0.172 0.828\nLi 0.500 0.828 0.172\nLi -0.000 0.344 0.028\nLi 0.000 0.656 0.972\nLi -0.000 0.028 0.344\nLi 0.000 0.972 0.656\nLi 0.500 0.504 0.182\nLi 0.500 0.496 0.818\nLi 0.500 0.182 0.504\nLi 0.500 0.818 0.496\nSn 0.500 0.166 0.166\nSn 0.500 0.834 0.834\nSn -0.000 0.318 0.682\nSn 0.000 0.682 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(1.0), 36.5\u00b0(0.43), 38.4\u00b0(0.06), 45.4\u00b0(0.57), 50.1\u00b0(0.11), 61.4\u00b0(0.14), 64.4\u00b0(0.17), 67.8\u00b0(0.12), 68.2\u00b0(0.15), 82.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107385", "output": "4.72 4.72 4.72\n35 35 35\nCr 0.500 0.500 0.500\nO 0.762 0.762 0.762\nO 0.238 0.238 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSb2O6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.05), 21.0\u00b0(0.14), 26.7\u00b0(1.0), 32.7\u00b0(0.05), 34.0\u00b0(0.77), 38.0\u00b0(0.2), 39.1\u00b0(0.06), 51.9\u00b0(0.74), 54.9\u00b0(0.18), 62.0\u00b0(0.14), 66.1\u00b0(0.21), 78.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89293", "output": "4.73 4.73 9.55\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.500\nSb 0.000 0.000 0.333\nSb 0.500 0.500 0.833\nSb 0.500 0.500 0.167\nSb 0.000 0.000 0.667\nO 0.695 0.695 0.332\nO 0.195 0.805 0.168\nO 0.805 0.195 0.168\nO 0.805 0.195 0.832\nO 0.195 0.805 0.832\nO 0.807 0.193 0.500\nO 0.693 0.693 0.000\nO 0.305 0.305 0.668\nO 0.193 0.807 0.500\nO 0.307 0.307 0.000\nO 0.305 0.305 0.332\nO 0.695 0.695 0.668"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLuSn2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.17), 25.9\u00b0(0.1), 28.9\u00b0(0.13), 32.0\u00b0(1.0), 32.4\u00b0(0.25), 34.5\u00b0(0.12), 37.4\u00b0(0.22), 43.3\u00b0(0.18), 43.7\u00b0(0.15), 47.9\u00b0(0.07), 50.3\u00b0(0.14), 56.8\u00b0(0.06), 58.8\u00b0(0.13), 63.2\u00b0(0.12), 64.0\u00b0(0.14), 72.9\u00b0(0.1), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149815", "output": "9.50 9.50 4.81\n90 90 154\nLi 0.327 0.673 0.750\nLi 0.673 0.327 0.250\nLu 0.103 0.897 0.750\nLu 0.897 0.103 0.250\nSn 0.460 0.540 0.750\nSn 0.540 0.460 0.250\nSn 0.739 0.261 0.750\nSn 0.261 0.739 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmCuPbSe3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.43), 21.7\u00b0(0.44), 26.3\u00b0(0.27), 28.6\u00b0(0.07), 29.1\u00b0(0.13), 29.7\u00b0(0.38), 31.0\u00b0(0.9), 34.3\u00b0(1.0), 34.6\u00b0(0.95), 39.3\u00b0(0.2), 39.9\u00b0(0.21), 43.3\u00b0(0.49), 44.1\u00b0(0.46), 44.9\u00b0(0.53), 53.0\u00b0(0.23), 53.7\u00b0(0.19), 54.1\u00b0(0.12), 57.7\u00b0(0.3), 64.2\u00b0(0.17), 64.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41445", "output": "4.03 7.07 10.45\n91 89 106\nTm 0.501 0.502 0.497\nTm 0.501 0.501 0.997\nCu 0.968 0.438 0.248\nCu 0.034 0.565 0.747\nPb 0.745 0.988 0.754\nPb 0.257 0.015 0.240\nSe 0.861 0.222 0.433\nSe 0.861 0.223 0.054\nSe 0.140 0.780 0.940\nSe 0.141 0.781 0.562\nSe 0.580 0.660 0.249\nSe 0.422 0.343 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCoO3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.1), 20.6\u00b0(0.43), 30.7\u00b0(1.0), 34.6\u00b0(0.7), 35.5\u00b0(0.27), 39.0\u00b0(0.15), 40.7\u00b0(0.14), 46.1\u00b0(0.09), 46.9\u00b0(0.3), 50.4\u00b0(0.13), 51.9\u00b0(0.15), 59.6\u00b0(0.29), 62.1\u00b0(0.2), 65.6\u00b0(0.1), 73.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102846", "output": "5.92 5.92 5.92\n51 51 51\nTl 0.873 0.873 0.873\nTl 0.127 0.127 0.127\nCo 0.662 0.662 0.662\nCo 0.338 0.338 0.338\nO 0.321 0.531 0.942\nO 0.942 0.321 0.531\nO 0.531 0.942 0.321\nO 0.469 0.058 0.679\nO 0.058 0.679 0.469\nO 0.679 0.469 0.058"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNdO3.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 39.6\u00b0(0.31), 49.0\u00b0(0.41), 57.3\u00b0(0.18), 64.8\u00b0(0.19), 71.9\u00b0(0.06), 78.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50303", "output": "4.55 4.55 4.55\n90 90 90\nBa 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLa.\nThe XRD pattern shows main peaks at: 28.0\u00b0(1.0), 40.0\u00b0(0.19), 49.6\u00b0(0.38), 57.9\u00b0(0.13), 65.5\u00b0(0.18), 79.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128890", "output": "4.51 4.51 4.51\n90 90 90\nBa 0.500 0.500 0.500\nLa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3SbN.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.09), 32.8\u00b0(0.21), 40.5\u00b0(1.0), 47.1\u00b0(0.57), 53.1\u00b0(0.05), 58.6\u00b0(0.08), 68.8\u00b0(0.33), 83.0\u00b0(0.34), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109111", "output": "3.86 3.86 3.86\n90 90 90\nMn 0.000 0.500 0.000\nMn 0.500 0.000 0.000\nMn 0.000 0.000 0.500\nSb 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBiS2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 26.9\u00b0(0.35), 30.3\u00b0(0.54), 40.9\u00b0(0.44), 43.3\u00b0(0.22), 46.5\u00b0(0.25), 50.8\u00b0(0.31), 51.7\u00b0(0.22), 62.9\u00b0(0.07), 64.5\u00b0(0.09), 65.4\u00b0(0.18), 68.9\u00b0(0.07), 69.7\u00b0(0.1), 71.4\u00b0(0.1), 72.9\u00b0(0.06), 75.2\u00b0(0.06), 77.8\u00b0(0.14), 85.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138270", "output": "4.18 4.18 6.63\n90 90 90\nTl 0.500 0.500 0.527\nBi 0.000 0.000 0.050\nS 0.000 0.000 0.425\nS 0.500 0.500 0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGaPd.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.13), 28.5\u00b0(0.08), 33.2\u00b0(0.18), 40.8\u00b0(1.0), 53.5\u00b0(0.28), 59.1\u00b0(0.19), 69.7\u00b0(0.06), 74.2\u00b0(0.27), 84.0\u00b0(0.2), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35323", "output": "4.43 4.43 5.40\n90 90 120\nTi 0.000 0.000 0.000\nTi 0.000 0.000 0.500\nGa 0.333 0.667 0.750\nGa 0.667 0.333 0.250\nPd 0.333 0.667 0.250\nPd 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiO3.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.65), 19.3\u00b0(0.68), 27.3\u00b0(0.6), 28.5\u00b0(0.82), 29.7\u00b0(0.24), 30.7\u00b0(0.73), 33.6\u00b0(1.0), 36.1\u00b0(0.53), 36.7\u00b0(0.21), 37.4\u00b0(0.19), 40.6\u00b0(0.61), 42.1\u00b0(0.15), 42.6\u00b0(0.35), 44.4\u00b0(0.14), 47.6\u00b0(0.21), 55.1\u00b0(0.48), 57.9\u00b0(0.15), 59.7\u00b0(0.14), 60.9\u00b0(0.2), 67.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51653", "output": "5.35 6.79 6.79\n86 74 74\nZn 0.250 0.765 0.235\nZn 0.250 0.109 0.891\nZn 0.750 0.891 0.109\nZn 0.750 0.235 0.765\nSi 0.235 0.219 0.387\nSi 0.735 0.387 0.219\nSi 0.265 0.613 0.781\nSi 0.765 0.781 0.613\nO 0.143 0.790 0.963\nO 0.875 0.860 0.382\nO 0.643 0.963 0.790\nO -0.023 0.383 0.328\nO 0.625 0.618 0.140\nO 0.125 0.140 0.618\nO 0.857 0.210 0.037\nO 0.375 0.382 0.860\nO 0.357 0.037 0.210\nO 0.477 0.328 0.383\nO 0.023 0.617 0.672\nO 0.523 0.672 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiO3.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.12), 15.8\u00b0(0.4), 23.0\u00b0(0.13), 25.2\u00b0(1.0), 26.1\u00b0(0.33), 27.0\u00b0(0.38), 27.4\u00b0(0.57), 27.9\u00b0(0.74), 31.3\u00b0(0.42), 32.0\u00b0(0.18), 32.6\u00b0(0.24), 33.7\u00b0(0.18), 35.5\u00b0(0.22), 36.0\u00b0(0.27), 36.7\u00b0(0.23), 39.2\u00b0(0.16), 39.9\u00b0(0.23), 44.0\u00b0(0.15), 46.4\u00b0(0.29), 53.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85709", "output": "13.02 4.14 7.90\n120 146 59\nBa 0.314 0.904 0.029\nBa 0.645 -0.030 0.960\nBi 0.101 0.624 0.258\nBi 0.813 0.922 0.628\nO 0.609 0.718 0.157\nO 0.558 0.430 0.474\nO 0.160 0.199 0.578\nO 0.280 0.304 0.623\nO 0.577 0.241 0.622\nO 0.943 0.188 0.671"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuSnO4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.11), 18.2\u00b0(1.0), 18.9\u00b0(0.07), 31.8\u00b0(0.25), 34.8\u00b0(0.36), 35.5\u00b0(0.33), 36.8\u00b0(0.11), 38.3\u00b0(0.28), 43.2\u00b0(0.46), 45.0\u00b0(0.18), 47.2\u00b0(0.07), 51.6\u00b0(0.07), 57.5\u00b0(0.11), 58.1\u00b0(0.16), 60.0\u00b0(0.13), 61.9\u00b0(0.07), 63.2\u00b0(0.07), 65.0\u00b0(0.06), 74.2\u00b0(0.07), 75.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50134", "output": "5.45 3.00 5.64\n90 116 90\nLi 0.000 0.000 0.000\nLi -0.000 0.500 0.500\nCu 0.500 0.000 0.500\nSn 0.500 0.500 0.000\nO 0.773 0.000 0.224\nO 0.697 0.500 0.752\nO 0.227 0.000 0.776\nO 0.303 0.500 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCoO4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.17), 19.4\u00b0(0.55), 25.8\u00b0(0.18), 27.2\u00b0(0.5), 28.0\u00b0(0.33), 32.5\u00b0(1.0), 33.9\u00b0(0.24), 38.4\u00b0(0.13), 39.5\u00b0(0.16), 43.9\u00b0(0.11), 44.6\u00b0(0.16), 51.6\u00b0(0.34), 52.5\u00b0(0.13), 53.0\u00b0(0.1), 56.2\u00b0(0.09), 60.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89044", "output": "5.73 5.73 5.73\n105 110 112\nU 0.945 0.695 0.750\nU 0.055 0.305 0.250\nCo 0.500 0.500 0.000\nCo 0.500 -0.000 0.500\nO 0.199 0.736 0.537\nO 0.199 0.162 0.963\nO 0.801 0.264 0.463\nO 0.801 0.838 0.037\nO 0.650 0.707 0.443\nO 0.264 0.707 0.057\nO 0.736 0.293 0.943\nO 0.350 0.293 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRuRh2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.05), 41.2\u00b0(1.0), 47.5\u00b0(0.18), 48.1\u00b0(0.34), 69.9\u00b0(0.22), 70.4\u00b0(0.1), 84.0\u00b0(0.13), 84.9\u00b0(0.26), 89.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190128", "output": "3.83 3.78 3.78\n90 90 90\nRu 0.500 0.000 0.000\nRh 0.000 0.000 0.500\nRh 0.000 0.500 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPb.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 35.9\u00b0(0.37), 40.1\u00b0(0.13), 51.7\u00b0(0.14), 55.0\u00b0(0.22), 62.3\u00b0(0.3), 67.4\u00b0(0.12), 68.0\u00b0(0.12), 85.1\u00b0(0.07), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15009", "output": "3.53 3.53 4.49\n90 90 90\nYb 0.500 0.500 0.500\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgIr3.\nThe XRD pattern shows main peaks at: 38.9\u00b0(1.0), 45.3\u00b0(0.45), 65.9\u00b0(0.33), 79.3\u00b0(0.39), 83.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129224", "output": "4.01 4.01 4.01\n90 90 90\nHg 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTiO.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.15), 24.2\u00b0(0.4), 27.2\u00b0(1.0), 29.9\u00b0(0.08), 36.7\u00b0(0.55), 38.9\u00b0(0.36), 46.3\u00b0(0.38), 49.6\u00b0(0.06), 54.5\u00b0(0.07), 56.1\u00b0(0.11), 57.5\u00b0(0.16), 62.0\u00b0(0.11), 63.5\u00b0(0.16), 64.7\u00b0(0.11), 69.0\u00b0(0.2), 75.6\u00b0(0.05), 78.2\u00b0(0.06), 84.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113732", "output": "3.28 3.28 7.35\n90 90 90\nSr 0.000 0.000 0.299\nTi 0.000 0.000 0.760\nO 0.000 0.000 -0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMgPd.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.11), 21.9\u00b0(0.14), 23.5\u00b0(0.35), 27.2\u00b0(0.24), 32.4\u00b0(0.89), 35.2\u00b0(1.0), 36.3\u00b0(0.26), 41.4\u00b0(0.31), 42.8\u00b0(0.27), 44.7\u00b0(0.24), 48.2\u00b0(0.1), 50.3\u00b0(0.19), 51.1\u00b0(0.06), 55.5\u00b0(0.24), 58.9\u00b0(0.13), 62.5\u00b0(0.17), 66.4\u00b0(0.25), 67.8\u00b0(0.06), 69.5\u00b0(0.16), 76.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150159", "output": "7.56 7.56 4.05\n90 90 120\nSm 1.000 0.414 0.500\nSm 0.586 0.586 0.500\nSm 0.414 -0.000 0.500\nMg 0.000 0.758 0.000\nMg 0.242 0.242 0.000\nMg 0.758 0.000 0.000\nPd 0.667 0.333 0.000\nPd 0.333 0.667 0.000\nPd 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BePbBr2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.52), 20.3\u00b0(0.2), 25.8\u00b0(0.45), 27.8\u00b0(1.0), 30.7\u00b0(0.46), 33.1\u00b0(0.86), 36.8\u00b0(0.65), 40.5\u00b0(0.29), 42.4\u00b0(0.13), 48.6\u00b0(0.49), 49.3\u00b0(0.11), 53.0\u00b0(0.22), 59.2\u00b0(0.25), 60.9\u00b0(0.23), 62.5\u00b0(0.25), 63.9\u00b0(0.29), 68.8\u00b0(0.13), 83.5\u00b0(0.2), 86.4\u00b0(0.11), 89.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134003", "output": "3.45 3.45 8.74\n90 90 90\nBe 0.500 0.500 0.580\nPb 0.000 0.000 0.126\nBr 0.000 0.000 0.490\nBr 0.500 0.500 0.814"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV2O4.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.66), 29.9\u00b0(0.12), 35.3\u00b0(1.0), 36.9\u00b0(0.09), 42.9\u00b0(0.57), 56.7\u00b0(0.37), 62.2\u00b0(0.61), 78.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59568", "output": "5.97 5.97 5.97\n60 60 60\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nV 0.500 0.500 0.500\nV 0.500 0.500 -0.000\nV -0.000 0.500 0.500\nV 0.500 0.000 0.500\nO 0.741 0.741 0.741\nO 0.259 0.259 0.722\nO 0.259 0.722 0.259\nO 0.722 0.259 0.259\nO 0.741 0.278 0.741\nO 0.278 0.741 0.741\nO 0.259 0.259 0.259\nO 0.741 0.741 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCo2Sn.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.09), 40.6\u00b0(1.0), 58.8\u00b0(0.17), 73.9\u00b0(0.33), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18232", "output": "4.44 4.44 4.44\n60 60 60\nZr 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiTeO.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.8), 27.1\u00b0(0.68), 34.1\u00b0(0.5), 35.6\u00b0(0.98), 41.4\u00b0(0.15), 45.3\u00b0(1.0), 50.2\u00b0(0.16), 55.8\u00b0(0.16), 60.1\u00b0(0.11), 63.0\u00b0(0.18), 64.0\u00b0(0.18), 68.0\u00b0(0.28), 70.8\u00b0(0.27), 75.4\u00b0(0.11), 81.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134205", "output": "5.04 5.04 3.29\n90 90 120\nBi 0.000 0.000 0.000\nTe 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NeHo8.\nThe XRD pattern shows main peaks at: 3.3\u00b0(1.0), 6.6\u00b0(0.22), 9.9\u00b0(0.07), 29.7\u00b0(0.17), 30.3\u00b0(0.15), 32.5\u00b0(0.38), 34.0\u00b0(0.5), 52.4\u00b0(0.18), 63.0\u00b0(0.06), 63.9\u00b0(0.08), 86.3\u00b0(0.05), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130778", "output": "3.49 3.49 26.80\n90 90 119\nNe 0.000 0.000 0.000\nHo 0.000 0.000 0.237\nHo 0.667 0.333 0.135\nHo 0.667 0.333 0.343\nHo 0.667 0.333 0.552\nHo 0.333 0.667 0.448\nHo 0.333 0.667 0.657\nHo 0.333 0.667 0.865\nHo 0.000 0.000 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2GeSe3.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.23), 24.9\u00b0(0.18), 25.9\u00b0(0.51), 27.6\u00b0(0.24), 28.4\u00b0(1.0), 29.8\u00b0(0.27), 31.0\u00b0(0.15), 31.5\u00b0(0.16), 33.2\u00b0(0.19), 33.6\u00b0(0.42), 34.3\u00b0(0.08), 35.2\u00b0(0.08), 37.0\u00b0(0.15), 40.7\u00b0(0.15), 43.3\u00b0(0.16), 43.8\u00b0(0.13), 46.7\u00b0(0.15), 50.5\u00b0(0.08), 52.8\u00b0(0.1), 57.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11171", "output": "6.94 6.99 8.82\n90 110 113\nTl 0.748 0.318 0.106\nTl 0.252 0.682 0.894\nTl 0.887 0.056 0.667\nTl 0.113 0.944 0.333\nGe 0.431 0.549 0.312\nGe 0.569 0.451 0.688\nSe 0.770 0.723 0.921\nSe 0.230 0.277 0.079\nSe 0.519 0.900 0.266\nSe 0.481 0.100 0.734\nSe 0.223 0.466 0.494\nSe 0.777 0.534 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2N.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.27), 24.0\u00b0(1.0), 28.9\u00b0(0.11), 30.1\u00b0(0.13), 32.2\u00b0(0.14), 38.1\u00b0(0.13), 38.8\u00b0(0.14), 40.5\u00b0(0.14), 45.4\u00b0(0.16), 49.1\u00b0(0.12), 50.5\u00b0(0.08), 56.6\u00b0(0.13), 58.7\u00b0(0.05), 60.0\u00b0(0.09), 63.7\u00b0(0.06), 65.6\u00b0(0.09), 72.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118925", "output": "3.08 3.71 5.76\n90 105 90\nMg -0.147 0.000 -0.099\nMg 0.080 0.000 0.365\nN 0.467 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCo2Si2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.13), 24.0\u00b0(0.2), 33.8\u00b0(0.58), 36.2\u00b0(1.0), 45.8\u00b0(0.43), 47.0\u00b0(0.09), 48.4\u00b0(0.1), 52.4\u00b0(0.05), 58.2\u00b0(0.27), 61.7\u00b0(0.33), 66.8\u00b0(0.13), 68.9\u00b0(0.06), 76.9\u00b0(0.08), 78.5\u00b0(0.18), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92585", "output": "3.96 3.96 6.03\n109 109 90\nSr 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nSi 0.645 0.645 0.291\nSi 0.355 0.355 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaF2.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.24), 29.5\u00b0(0.44), 30.0\u00b0(0.22), 31.8\u00b0(0.41), 39.0\u00b0(0.39), 41.4\u00b0(1.0), 46.3\u00b0(0.47), 47.5\u00b0(0.09), 48.9\u00b0(0.19), 51.0\u00b0(0.37), 52.1\u00b0(0.17), 52.9\u00b0(0.31), 54.4\u00b0(0.24), 56.2\u00b0(0.29), 60.0\u00b0(0.12), 61.3\u00b0(0.07), 74.3\u00b0(0.06), 75.9\u00b0(0.09), 76.6\u00b0(0.16), 87.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58251", "output": "3.58 5.96 7.02\n90 90 90\nCa 0.250 0.749 0.611\nCa 0.750 0.251 0.389\nCa 0.250 0.249 0.889\nCa 0.750 0.751 0.111\nF 0.250 0.979 0.335\nF 0.750 0.021 0.665\nF 0.250 0.479 0.165\nF 0.750 0.521 0.835\nF 0.750 0.143 0.074\nF 0.250 0.857 0.926\nF 0.750 0.643 0.426\nF 0.250 0.357 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2BeCo.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.17), 27.4\u00b0(0.23), 35.9\u00b0(0.09), 41.8\u00b0(0.08), 42.3\u00b0(1.0), 44.3\u00b0(0.22), 51.6\u00b0(0.27), 70.3\u00b0(0.19), 76.0\u00b0(0.08), 80.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67921", "output": "4.80 4.80 4.80\n136 136 62\nTi 0.000 0.000 0.000\nTi 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nCo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RuCl6.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.94), 18.4\u00b0(0.33), 26.1\u00b0(0.41), 30.7\u00b0(0.42), 32.1\u00b0(0.47), 37.2\u00b0(1.0), 53.6\u00b0(0.6), 67.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18366", "output": "6.84 6.84 6.84\n60 60 59\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nCl 0.242 0.758 0.758\nCl 0.242 0.758 0.242\nCl 0.758 0.242 0.758\nCl 0.758 0.242 0.242\nCl 0.758 0.758 0.242\nCl 0.242 0.242 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3V.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.24), 30.7\u00b0(0.8), 34.1\u00b0(1.0), 39.2\u00b0(0.2), 45.5\u00b0(0.2), 52.4\u00b0(0.3), 59.0\u00b0(0.15), 62.0\u00b0(0.12), 63.8\u00b0(0.18), 85.4\u00b0(0.09), 87.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125803", "output": "3.49 3.49 10.62\n90 90 119\nPm 0.667 0.333 0.789\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.211\nV 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeSn.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.27), 28.9\u00b0(0.44), 41.3\u00b0(1.0), 48.9\u00b0(0.11), 51.2\u00b0(0.12), 59.8\u00b0(0.15), 67.8\u00b0(0.17), 75.3\u00b0(0.33), 89.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18249", "output": "4.37 4.37 4.37\n59 60 59\nTi 0.250 0.250 0.250\nFe 0.000 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiB11.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.31), 22.3\u00b0(1.0), 24.1\u00b0(0.28), 26.5\u00b0(0.21), 34.4\u00b0(0.25), 37.8\u00b0(0.42), 39.0\u00b0(0.1), 41.4\u00b0(0.14), 42.9\u00b0(0.42), 44.4\u00b0(0.1), 45.6\u00b0(0.19), 52.1\u00b0(0.16), 52.8\u00b0(0.12), 54.4\u00b0(0.11), 56.3\u00b0(0.09), 58.2\u00b0(0.09), 59.3\u00b0(0.09), 62.5\u00b0(0.08), 66.4\u00b0(0.14), 72.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125167", "output": "5.31 5.64 5.31\n51 55 51\nTi 0.098 0.481 0.098\nB 0.003 0.034 0.645\nB 0.645 0.034 0.003\nB 0.347 0.998 -0.009\nB 0.948 0.336 0.948\nB -0.009 0.998 0.347\nB 0.240 0.657 0.240\nB 0.214 0.227 0.613\nB 0.613 0.227 0.214\nB 0.376 0.802 0.785\nB 0.739 0.404 0.739\nB 0.785 0.802 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoF4.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 25.2\u00b0(0.5), 27.9\u00b0(0.27), 28.4\u00b0(0.3), 33.8\u00b0(0.16), 34.5\u00b0(0.15), 38.5\u00b0(0.09), 39.5\u00b0(0.1), 40.3\u00b0(0.1), 41.1\u00b0(0.09), 45.6\u00b0(0.12), 46.5\u00b0(0.13), 49.0\u00b0(0.06), 50.4\u00b0(0.08), 51.5\u00b0(0.14), 51.9\u00b0(0.16), 57.2\u00b0(0.08), 59.9\u00b0(0.06), 61.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30598", "output": "4.96 5.25 6.66\n111 124 89\nMo 0.950 0.535 0.972\nMo 0.508 0.037 0.976\nF 0.903 0.397 0.207\nF 0.572 0.154 0.728\nF 0.075 0.734 0.813\nF 0.132 0.229 0.810\nF 0.415 0.675 0.267\nF 0.509 0.182 0.277\nF 0.915 0.896 0.208\nF 0.505 0.654 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5Pb3O.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.1), 29.3\u00b0(1.0), 32.2\u00b0(0.58), 37.1\u00b0(0.08), 46.2\u00b0(0.1), 56.6\u00b0(0.1), 58.7\u00b0(0.07), 59.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170567", "output": "8.78 8.78 9.56\n62 62 90\nLa 0.695 0.500 0.305\nLa 0.000 0.195 0.305\nLa 0.500 0.000 0.305\nLa 0.195 0.695 0.305\nLa 0.302 0.497 0.700\nLa 0.997 0.802 0.700\nLa 0.497 0.997 0.700\nLa 0.802 0.302 0.700\nLa 0.499 0.499 0.003\nLa 0.999 0.999 0.003\nPb 0.644 0.854 0.003\nPb 0.354 0.144 0.003\nPb 0.854 0.354 0.003\nPb 0.144 0.644 0.003\nPb 0.249 0.249 0.503\nPb 0.749 0.749 0.503\nO 0.749 0.249 0.502\nO 0.249 0.749 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3B2Ru5.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.06), 21.0\u00b0(0.13), 26.7\u00b0(0.08), 29.9\u00b0(0.08), 32.6\u00b0(0.05), 34.2\u00b0(0.06), 36.7\u00b0(0.6), 38.1\u00b0(0.08), 39.3\u00b0(0.65), 40.3\u00b0(0.38), 42.7\u00b0(1.0), 45.9\u00b0(0.19), 56.8\u00b0(0.13), 61.6\u00b0(0.14), 65.4\u00b0(0.16), 71.1\u00b0(0.14), 75.6\u00b0(0.19), 77.9\u00b0(0.11), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169789", "output": "3.01 9.46 9.46\n90 90 90\nTa -0.000 0.677 0.823\nTa 0.000 0.323 0.177\nTa 0.000 0.823 0.323\nTa -0.000 0.177 0.677\nTa 0.000 0.500 0.500\nTa 0.000 -0.000 -0.000\nB -0.000 0.879 0.621\nB 0.000 0.121 0.379\nB 0.000 0.621 0.121\nB -0.000 0.379 0.879\nRu 0.500 0.718 0.571\nRu 0.500 0.282 0.429\nRu 0.500 0.782 0.071\nRu 0.500 0.218 0.929\nRu 0.500 0.571 0.282\nRu 0.500 0.429 0.718\nRu 0.500 0.071 0.218\nRu 0.500 0.929 0.782\nRu 0.500 -0.000 0.500\nRu 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiIr3.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.31), 77.7\u00b0(0.37), 81.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129202", "output": "4.08 4.08 4.08\n90 90 90\nBi 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5CuAs2.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.14), 17.7\u00b0(0.18), 18.3\u00b0(0.36), 25.9\u00b0(0.07), 29.5\u00b0(0.28), 31.0\u00b0(1.0), 36.3\u00b0(0.09), 43.3\u00b0(0.09), 48.4\u00b0(0.07), 54.2\u00b0(0.09), 55.1\u00b0(0.18), 64.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153986", "output": "5.78 5.78 19.02\n90 90 120\nK 0.334 0.666 0.550\nK 0.666 0.334 0.050\nK 0.666 0.334 0.450\nK 0.334 0.666 0.950\nK 0.999 0.001 0.146\nK 0.001 0.999 0.646\nK 0.001 0.999 0.854\nK 0.999 0.001 0.354\nK 0.334 0.666 0.750\nK 0.666 0.334 0.250\nCu 0.332 0.668 0.250\nCu 0.668 0.332 0.750\nAs 0.333 0.667 0.374\nAs 0.667 0.333 0.874\nAs 0.667 0.333 0.626\nAs 0.333 0.667 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SmAgCl6.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.23), 23.5\u00b0(1.0), 33.4\u00b0(0.62), 41.3\u00b0(0.45), 48.0\u00b0(0.45), 59.8\u00b0(0.15), 70.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99717", "output": "7.58 7.58 7.58\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nSm 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nCl 0.751 0.249 0.249\nCl 0.249 0.249 0.751\nCl 0.249 0.751 0.751\nCl 0.249 0.751 0.249\nCl 0.751 0.249 0.751\nCl 0.751 0.751 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMo3Se3.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.83), 19.7\u00b0(0.06), 22.7\u00b0(0.18), 27.9\u00b0(0.15), 30.2\u00b0(0.58), 34.4\u00b0(0.12), 36.3\u00b0(1.0), 39.9\u00b0(0.5), 41.7\u00b0(0.23), 44.9\u00b0(0.4), 46.5\u00b0(0.31), 50.9\u00b0(0.16), 55.1\u00b0(0.27), 59.0\u00b0(0.15), 70.1\u00b0(0.14), 75.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152717", "output": "9.03 9.03 4.52\n90 90 120\nBa 0.333 0.667 0.250\nBa 0.667 0.333 0.750\nMo 0.150 0.184 0.250\nMo 0.816 0.965 0.250\nMo 0.035 0.850 0.250\nMo 0.850 0.816 0.750\nMo 0.184 0.035 0.750\nMo 0.965 0.150 0.750\nSe 0.930 0.304 0.250\nSe 0.696 0.625 0.250\nSe 0.375 0.070 0.250\nSe 0.070 0.696 0.750\nSe 0.304 0.375 0.750\nSe 0.625 0.930 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaRh3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.2), 32.5\u00b0(0.14), 40.0\u00b0(1.0), 46.6\u00b0(0.45), 52.4\u00b0(0.07), 57.9\u00b0(0.06), 68.0\u00b0(0.28), 81.9\u00b0(0.37), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125809", "output": "3.90 3.90 3.90\n90 90 90\nNa 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2AlFe3.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.4), 35.0\u00b0(0.7), 41.1\u00b0(1.0), 43.0\u00b0(0.13), 62.5\u00b0(0.27), 66.8\u00b0(0.18), 73.4\u00b0(0.16), 73.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107763", "output": "5.16 5.16 5.13\n90 59 120\nEr 0.505 0.752 0.743\nEr 0.995 0.998 0.007\nAl 0.750 0.375 0.875\nFe 0.250 0.375 0.375\nFe 0.250 0.875 0.375\nFe 0.750 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 19.8\u00b0(0.3), 20.6\u00b0(0.5), 27.5\u00b0(0.1), 28.1\u00b0(0.21), 38.5\u00b0(0.06), 40.3\u00b0(0.99), 41.4\u00b0(0.45), 53.2\u00b0(0.34), 53.9\u00b0(0.16), 54.4\u00b0(0.07), 56.8\u00b0(0.06), 61.9\u00b0(0.1), 64.9\u00b0(0.21), 70.7\u00b0(0.16), 72.0\u00b0(0.07), 77.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29843", "output": "5.12 5.12 4.67\n90 90 122\nAl 0.358 0.683 0.981\nAl 0.684 0.357 0.981\nH 0.572 0.018 0.567\nH 0.179 0.178 0.736\nH 0.019 0.571 0.567\nH 0.188 0.966 0.261\nH 0.604 0.603 0.402\nH 0.968 0.186 0.261\nO 0.653 0.022 0.761\nO 0.378 0.376 0.765\nO 0.024 0.652 0.761\nO 0.395 0.012 0.217\nO 0.672 0.671 0.204\nO 0.013 0.394 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Co4O8.\nThe XRD pattern shows main peaks at: 19.2\u00b0(1.0), 22.2\u00b0(0.21), 22.9\u00b0(0.24), 31.1\u00b0(0.2), 31.7\u00b0(0.17), 36.5\u00b0(0.11), 37.2\u00b0(0.11), 38.1\u00b0(0.13), 39.0\u00b0(0.31), 44.0\u00b0(0.41), 45.2\u00b0(0.36), 46.8\u00b0(0.33), 58.4\u00b0(0.06), 64.9\u00b0(0.2), 66.1\u00b0(0.19), 67.1\u00b0(0.19), 83.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144552", "output": "5.66 5.66 5.58\n61 61 93\nLi -0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.500\nCo -0.000 -0.000 0.500\nCo 0.000 0.500 0.000\nCo 0.000 0.000 0.000\nCo 0.500 0.000 -0.000\nO 0.222 0.222 0.537\nO 0.229 0.771 0.000\nO 0.230 0.230 0.025\nO 0.233 0.767 0.500\nO 0.767 0.233 0.500\nO 0.770 0.770 0.975\nO 0.771 0.229 0.000\nO 0.778 0.778 0.463"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Ti.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.05), 32.7\u00b0(0.2), 35.7\u00b0(0.34), 37.4\u00b0(1.0), 49.2\u00b0(0.14), 58.2\u00b0(0.07), 58.7\u00b0(0.14), 65.3\u00b0(0.18), 70.2\u00b0(0.09), 70.7\u00b0(0.16), 71.5\u00b0(0.1), 72.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187354", "output": "3.17 5.43 5.93\n117 105 90\nZr 0.257 0.596 0.514\nZr 0.500 0.485 0.000\nZr 0.743 0.082 0.486\nTi -0.000 0.004 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm5Mg.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.07), 20.3\u00b0(0.08), 29.9\u00b0(0.26), 32.9\u00b0(0.25), 34.2\u00b0(1.0), 45.0\u00b0(0.16), 53.1\u00b0(0.18), 59.6\u00b0(0.2), 63.9\u00b0(0.2), 64.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105873", "output": "6.45 6.45 6.45\n55 55 55\nTm 0.662 0.338 -0.000\nTm 0.000 0.662 0.338\nTm 0.338 0.000 0.662\nTm 0.833 0.833 0.833\nTm 0.167 0.167 0.167\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Rh.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.06), 36.5\u00b0(1.0), 38.4\u00b0(0.46), 49.7\u00b0(0.08), 55.4\u00b0(0.16), 64.5\u00b0(0.14), 68.2\u00b0(0.3), 77.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188538", "output": "3.32 3.32 7.34\n90 90 89\nRh 0.000 0.000 0.000\nZr 0.000 0.000 0.500\nZr 0.500 0.500 0.220\nZr 0.500 0.500 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoOs5.\nThe XRD pattern shows main peaks at: 37.4\u00b0(0.25), 41.2\u00b0(0.26), 42.9\u00b0(1.0), 56.8\u00b0(0.15), 67.4\u00b0(0.18), 76.2\u00b0(0.18), 82.1\u00b0(0.2), 83.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190767", "output": "4.81 4.81 4.38\n90 90 120\nMo 0.333 0.000 0.500\nOs 0.996 -0.000 -0.000\nOs 0.671 0.337 0.000\nOs 0.333 0.663 0.000\nOs -0.000 0.333 0.500\nOs 0.667 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO6.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.4), 21.3\u00b0(1.0), 22.2\u00b0(0.37), 24.1\u00b0(0.12), 30.9\u00b0(0.19), 32.6\u00b0(0.1), 33.6\u00b0(0.07), 34.9\u00b0(0.26), 36.6\u00b0(0.53), 38.1\u00b0(0.27), 39.3\u00b0(0.42), 40.2\u00b0(0.36), 41.7\u00b0(0.12), 43.3\u00b0(0.12), 45.4\u00b0(0.24), 48.4\u00b0(0.08), 49.6\u00b0(0.12), 51.2\u00b0(0.11), 52.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140235", "output": "5.38 5.38 7.42\n93 86 114\nSr 0.783 0.783 0.750\nSr 0.217 0.217 0.250\nO 0.205 0.898 0.955\nO 0.898 0.205 0.545\nO 0.795 0.102 0.045\nO 0.102 0.795 0.455\nO 0.370 0.946 0.812\nO 0.946 0.370 0.688\nO 0.630 0.054 0.188\nO 0.054 0.630 0.312\nO 0.479 0.388 0.544\nO 0.388 0.479 0.956\nO 0.521 0.612 0.456\nO 0.612 0.521 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiInRh2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 40.3\u00b0(1.0), 58.3\u00b0(0.15), 73.3\u00b0(0.33), 87.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189445", "output": "4.47 4.47 4.47\n60 60 60\nTi 0.000 -0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlV12Ge3.\nThe XRD pattern shows main peaks at: 37.7\u00b0(0.45), 42.4\u00b0(1.0), 46.6\u00b0(0.88), 71.3\u00b0(0.12), 74.4\u00b0(0.29), 80.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140025", "output": "4.77 4.77 9.54\n90 90 90\nAl 0.500 0.500 0.500\nV 0.500 0.000 0.625\nV 0.500 0.000 0.125\nV 0.750 0.500 0.249\nV 0.750 0.500 0.751\nV 0.000 0.750 0.500\nV 0.000 0.751 0.000\nV 0.500 0.000 0.375\nV 0.500 0.000 0.875\nV 0.250 0.500 0.249\nV 0.250 0.500 0.751\nV 0.000 0.250 0.500\nV 0.000 0.249 0.000\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.250\nGe 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGaO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.13), 26.2\u00b0(0.22), 31.9\u00b0(0.19), 33.5\u00b0(1.0), 34.1\u00b0(0.15), 34.5\u00b0(0.26), 40.1\u00b0(0.08), 42.3\u00b0(0.07), 43.2\u00b0(0.08), 47.7\u00b0(0.18), 48.4\u00b0(0.15), 49.3\u00b0(0.13), 53.5\u00b0(0.19), 57.9\u00b0(0.06), 59.2\u00b0(0.08), 61.1\u00b0(0.25), 64.7\u00b0(0.09), 70.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140770", "output": "5.20 5.61 7.52\n90 90 90\nYb 0.022 0.430 0.250\nYb 0.978 0.570 0.750\nYb 0.522 0.070 0.750\nYb 0.478 0.930 0.250\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.000\nGa 0.000 0.000 0.500\nGa 0.500 0.500 0.500\nO 0.406 0.470 0.750\nO 0.594 0.530 0.250\nO 0.809 0.298 0.547\nO 0.191 0.702 0.453\nO 0.309 0.202 0.453\nO 0.691 0.798 0.953\nO 0.691 0.798 0.547\nO 0.809 0.298 0.953\nO 0.094 0.970 0.750\nO 0.309 0.202 0.047\nO 0.191 0.702 0.047\nO 0.906 0.030 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo2Si.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.09), 44.6\u00b0(1.0), 64.9\u00b0(0.15), 82.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78836", "output": "4.07 4.07 4.07\n60 60 60\nTi 0.500 0.500 0.500\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3C.\nThe XRD pattern shows main peaks at: 38.4\u00b0(0.24), 39.0\u00b0(0.13), 40.6\u00b0(0.12), 41.9\u00b0(0.12), 44.2\u00b0(0.49), 44.8\u00b0(0.48), 45.7\u00b0(1.0), 46.9\u00b0(0.43), 49.4\u00b0(0.3), 50.4\u00b0(0.3), 52.9\u00b0(0.21), 55.7\u00b0(0.1), 60.0\u00b0(0.13), 62.9\u00b0(0.05), 72.4\u00b0(0.14), 80.3\u00b0(0.16), 81.0\u00b0(0.12), 85.6\u00b0(0.29), 87.6\u00b0(0.1), 89.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154089", "output": "4.44 4.93 6.67\n90 90 90\nMn 0.844 0.187 0.935\nMn 0.344 0.313 0.065\nMn 0.156 0.813 0.435\nMn 0.656 0.687 0.565\nMn 0.156 0.813 0.065\nMn 0.656 0.687 0.935\nMn 0.844 0.187 0.565\nMn 0.344 0.313 0.435\nMn 0.340 0.030 0.750\nMn 0.840 0.470 0.250\nMn 0.660 0.970 0.250\nMn 0.160 0.530 0.750\nC 0.565 0.378 0.750\nC 0.065 0.122 0.250\nC 0.435 0.622 0.250\nC 0.935 0.878 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScRuC.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.21), 29.8\u00b0(0.39), 37.3\u00b0(1.0), 44.8\u00b0(0.14), 52.9\u00b0(0.28), 54.8\u00b0(0.14), 58.0\u00b0(0.08), 61.9\u00b0(0.05), 66.5\u00b0(0.18), 71.8\u00b0(0.21), 77.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180412", "output": "3.46 3.46 4.04\n90 90 119\nSc 0.000 -0.000 0.000\nRu 0.667 0.333 0.500\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrRh2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.12), 27.9\u00b0(0.11), 39.8\u00b0(1.0), 47.1\u00b0(0.06), 57.6\u00b0(0.18), 72.3\u00b0(0.33), 85.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41163", "output": "4.52 4.52 4.52\n60 60 60\nMg 0.250 0.250 0.250\nZr 0.750 0.750 0.750\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFe2Mo.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.48), 45.5\u00b0(1.0), 54.0\u00b0(0.2), 66.3\u00b0(0.14), 73.2\u00b0(0.08), 84.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71818", "output": "3.98 3.98 3.98\n120 120 89\nBe 0.750 0.250 0.500\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nMo 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrO2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.05), 28.6\u00b0(1.0), 33.2\u00b0(0.88), 47.6\u00b0(0.66), 56.5\u00b0(0.46), 59.2\u00b0(0.21), 69.6\u00b0(0.1), 76.9\u00b0(0.2), 79.3\u00b0(0.27), 88.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52356", "output": "3.82 3.82 5.40\n90 90 90\nBa 0.500 0.500 0.500\nSr 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPO4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 22.8\u00b0(0.18), 23.8\u00b0(0.1), 32.4\u00b0(0.14), 33.2\u00b0(0.35), 38.4\u00b0(0.35), 39.7\u00b0(0.15), 40.6\u00b0(0.12), 46.5\u00b0(0.08), 51.1\u00b0(0.08), 52.1\u00b0(0.17), 54.4\u00b0(0.06), 58.3\u00b0(0.14), 59.7\u00b0(0.08), 61.8\u00b0(0.1), 71.5\u00b0(0.06), 72.4\u00b0(0.06), 74.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138261", "output": "5.41 5.41 5.41\n118 118 92\nBi 0.000 0.000 0.000\nP 0.750 0.250 0.500\nO 0.806 0.296 0.832\nO 0.464 0.974 0.168\nO 0.704 0.536 0.510\nO 0.026 0.194 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ZnTe2F2.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.15), 28.4\u00b0(1.0), 29.7\u00b0(0.32), 35.5\u00b0(0.39), 42.5\u00b0(0.34), 44.2\u00b0(0.22), 49.3\u00b0(0.18), 51.9\u00b0(0.4), 61.7\u00b0(0.11), 63.0\u00b0(0.16), 69.3\u00b0(0.08), 70.0\u00b0(0.06), 73.3\u00b0(0.08), 82.8\u00b0(0.08), 84.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155567", "output": "4.25 4.25 9.37\n90 90 90\nSr 0.000 0.500 0.356\nSr 0.500 0.000 0.644\nZn 0.000 0.000 0.000\nTe 0.500 0.000 0.175\nTe 0.000 0.500 0.825\nF 0.000 0.000 0.500\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnF2.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 49.4\u00b0(0.7), 58.5\u00b0(0.24), 72.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111577", "output": "5.23 5.23 5.20\n89 89 90\nMn 0.500 0.500 -0.000\nMn 0.000 0.000 0.000\nMn -0.000 0.500 0.500\nMn 0.500 0.000 0.500\nF 0.280 0.720 0.745\nF 0.720 0.280 0.745\nF 0.780 0.780 0.745\nF 0.220 0.220 0.745\nF 0.720 0.720 0.256\nF 0.780 0.220 0.255\nF 0.220 0.780 0.255\nF 0.280 0.280 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSnPt.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.13), 32.1\u00b0(0.52), 33.5\u00b0(1.0), 35.6\u00b0(0.1), 38.9\u00b0(0.77), 39.6\u00b0(0.45), 43.9\u00b0(0.09), 46.6\u00b0(0.17), 50.6\u00b0(0.07), 51.9\u00b0(0.07), 52.6\u00b0(0.2), 56.8\u00b0(0.18), 58.6\u00b0(0.08), 63.5\u00b0(0.24), 66.0\u00b0(0.07), 67.1\u00b0(0.12), 68.0\u00b0(0.13), 71.3\u00b0(0.12), 72.5\u00b0(0.14), 73.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23751", "output": "4.56 7.22 8.07\n90 90 90\nTb 0.750 0.489 0.806\nTb 0.250 0.011 0.306\nTb 0.750 0.989 0.694\nTb 0.250 0.511 0.194\nSn 0.250 0.676 0.584\nSn 0.250 0.176 0.916\nSn 0.750 0.324 0.416\nSn 0.750 0.824 0.084\nPt 0.250 0.778 0.909\nPt 0.250 0.278 0.591\nPt 0.750 0.722 0.409\nPt 0.750 0.222 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlZn.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.24), 36.6\u00b0(1.0), 41.7\u00b0(0.53), 56.7\u00b0(0.29), 72.8\u00b0(0.38), 76.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190627", "output": "4.34 4.34 3.24\n90 90 120\nZn 0.667 0.333 0.167\nAl -0.000 -0.000 0.167\nZr 0.333 0.667 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 29.8\u00b0(0.2), 35.6\u00b0(0.96), 38.7\u00b0(0.4), 42.6\u00b0(0.07), 47.9\u00b0(0.15), 49.6\u00b0(0.06), 61.8\u00b0(0.06), 63.2\u00b0(0.1), 63.9\u00b0(0.05), 68.0\u00b0(0.08), 75.3\u00b0(0.05), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53976", "output": "4.25 4.25 4.66\n90 90 90\nC 0.500 0.500 0.500\nC 0.000 0.000 0.000\nO 0.305 0.695 0.500\nO 0.695 0.305 0.500\nO 0.195 0.195 0.000\nO 0.805 0.805 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgNiF6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.15), 17.7\u00b0(0.09), 25.1\u00b0(0.48), 29.2\u00b0(1.0), 29.5\u00b0(0.86), 30.6\u00b0(0.17), 30.9\u00b0(0.21), 35.5\u00b0(0.11), 46.6\u00b0(0.15), 47.1\u00b0(0.26), 50.7\u00b0(0.16), 51.4\u00b0(0.6), 60.6\u00b0(0.08), 75.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143804", "output": "7.11 7.11 7.11\n120 119 90\nRb 0.872 0.622 0.250\nRb 0.128 0.378 0.750\nMg 0.500 -0.000 0.000\nMg 0.500 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.000 0.000 0.000\nF 0.583 0.935 0.268\nF 0.167 0.314 0.232\nF 0.579 0.329 0.250\nF 0.187 0.937 0.250\nF 0.417 0.686 0.353\nF 0.833 0.686 0.768\nF 0.417 0.065 0.732\nF 0.167 0.935 0.853\nF 0.421 0.671 0.750\nF 0.813 0.063 0.750\nF 0.833 0.065 0.147\nF 0.583 0.314 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGaRh2.\nThe XRD pattern shows main peaks at: 42.3\u00b0(1.0), 61.4\u00b0(0.16), 77.4\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189126", "output": "3.02 4.27 4.27\n90 90 90\nZn 0.500 0.500 0.500\nRh 0.000 0.000 0.500\nRh 0.000 0.500 0.000\nGa 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdMn12.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.07), 30.3\u00b0(0.07), 30.8\u00b0(0.46), 33.9\u00b0(0.13), 37.7\u00b0(0.41), 39.0\u00b0(0.17), 43.3\u00b0(0.64), 43.7\u00b0(1.0), 44.8\u00b0(0.74), 46.1\u00b0(0.1), 48.7\u00b0(0.1), 50.1\u00b0(0.23), 56.1\u00b0(0.07), 63.2\u00b0(0.14), 64.1\u00b0(0.13), 65.1\u00b0(0.1), 73.9\u00b0(0.19), 79.7\u00b0(0.17), 80.5\u00b0(0.15), 83.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59672", "output": "4.62 6.34 6.34\n82 68 68\nNd 0.000 0.000 0.000\nMn 0.733 0.767 0.767\nMn 0.500 0.000 0.500\nMn 0.000 0.500 -0.000\nMn 0.500 0.500 -0.000\nMn -0.000 0.000 0.500\nMn 0.367 0.633 0.633\nMn 0.000 0.367 0.633\nMn -0.000 0.633 0.367\nMn 0.633 0.367 0.367\nMn 0.267 0.233 0.233\nMn 0.500 0.767 0.233\nMn 0.500 0.233 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3SnO.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.17), 26.2\u00b0(0.47), 32.2\u00b0(1.0), 37.4\u00b0(0.71), 42.0\u00b0(0.13), 46.2\u00b0(0.19), 53.9\u00b0(0.45), 57.5\u00b0(0.07), 60.9\u00b0(0.09), 64.2\u00b0(0.4), 67.5\u00b0(0.15), 73.7\u00b0(0.11), 79.8\u00b0(0.07), 85.7\u00b0(0.06), 88.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18521", "output": "4.81 4.81 4.81\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nCa 0.500 0.500 0.000\nSn 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZnH2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 30.9\u00b0(0.25), 37.5\u00b0(0.3), 49.4\u00b0(0.27), 54.1\u00b0(0.1), 54.8\u00b0(0.19), 63.5\u00b0(0.25), 77.0\u00b0(0.06), 80.6\u00b0(0.11), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121101", "output": "3.39 3.39 5.78\n90 90 90\nRb 0.500 0.500 0.562\nZn 0.000 0.000 0.062\nH 0.000 0.000 0.356\nH 0.500 0.500 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4ZnO8.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.69), 18.8\u00b0(0.35), 21.4\u00b0(0.21), 29.6\u00b0(0.09), 31.2\u00b0(0.08), 34.6\u00b0(0.07), 35.5\u00b0(0.09), 36.6\u00b0(0.15), 38.1\u00b0(0.2), 43.5\u00b0(1.0), 56.3\u00b0(0.09), 61.5\u00b0(0.25), 65.0\u00b0(0.26), 81.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11220", "output": "6.05 6.05 6.05\n56 56 56\nV 0.500 1.000 0.500\nV 1.000 0.500 0.500\nV 0.500 0.500 0.000\nV 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nO 0.757 0.268 0.757\nO 0.243 0.243 0.732\nO 0.243 0.732 0.243\nO 0.732 0.243 0.243\nO 0.267 0.267 0.267\nO 0.733 0.733 0.733\nO 0.268 0.757 0.757\nO 0.757 0.757 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac2Mg.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.12), 17.5\u00b0(0.11), 22.2\u00b0(0.19), 24.2\u00b0(0.32), 26.7\u00b0(0.06), 28.8\u00b0(0.19), 29.5\u00b0(0.28), 30.0\u00b0(1.0), 32.5\u00b0(0.07), 37.2\u00b0(0.11), 40.5\u00b0(0.13), 41.7\u00b0(0.14), 44.1\u00b0(0.1), 50.9\u00b0(0.24), 51.8\u00b0(0.1), 52.7\u00b0(0.21), 53.5\u00b0(0.07), 53.9\u00b0(0.1), 62.3\u00b0(0.1), 72.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102104", "output": "9.51 9.51 6.05\n90 90 155\nAc 0.227 0.773 0.250\nAc 0.916 0.084 0.250\nAc 0.773 0.227 0.750\nAc 0.084 0.916 0.750\nMg 0.571 0.429 0.250\nMg 0.429 0.571 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGaGe2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.28), 34.7\u00b0(0.75), 37.3\u00b0(1.0), 49.3\u00b0(0.17), 49.9\u00b0(0.26), 63.9\u00b0(0.39), 68.8\u00b0(0.07), 72.8\u00b0(0.11), 73.3\u00b0(0.08), 83.7\u00b0(0.11), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181334", "output": "3.65 3.65 6.42\n90 90 90\nCa 0.500 0.500 0.626\nGa 0.000 0.000 0.922\nGe 0.000 -0.000 0.327\nGe 0.500 0.500 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScRhPt2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.21), 32.0\u00b0(0.17), 39.2\u00b0(1.0), 45.1\u00b0(0.18), 45.9\u00b0(0.32), 51.5\u00b0(0.09), 56.4\u00b0(0.07), 66.3\u00b0(0.22), 66.9\u00b0(0.11), 79.3\u00b0(0.12), 80.4\u00b0(0.25), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193538", "output": "4.02 3.96 3.96\n90 90 90\nSc 0.000 0.000 0.000\nRh 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2CuO4.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.18), 30.8\u00b0(1.0), 31.6\u00b0(0.33), 43.0\u00b0(0.21), 45.2\u00b0(0.29), 54.4\u00b0(0.16), 55.7\u00b0(0.37), 64.3\u00b0(0.09), 65.9\u00b0(0.09), 74.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188630", "output": "6.90 6.90 6.90\n146 146 48\nLa 0.648 0.648 -0.000\nLa 0.352 0.352 0.000\nCu -0.000 -0.000 0.000\nO -0.000 0.500 0.500\nO 0.500 -0.000 0.500\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMgO3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.55), 32.8\u00b0(1.0), 40.5\u00b0(0.44), 47.1\u00b0(0.34), 53.1\u00b0(0.26), 58.6\u00b0(0.4), 68.8\u00b0(0.2), 73.6\u00b0(0.13), 78.3\u00b0(0.16), 83.0\u00b0(0.15), 87.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38950", "output": "3.86 3.86 3.86\n90 90 90\nYb 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSn2Br5.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.12), 24.7\u00b0(0.09), 29.3\u00b0(0.18), 30.5\u00b0(1.0), 34.0\u00b0(0.55), 38.0\u00b0(0.06), 39.9\u00b0(0.19), 46.2\u00b0(0.06), 48.9\u00b0(0.27), 51.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12536", "output": "8.34 8.34 9.24\n116 116 90\nIn 0.250 0.250 0.500\nIn 0.750 0.750 0.500\nSn 0.329 0.171 -0.000\nSn 0.171 0.671 0.000\nSn 0.671 0.829 0.000\nSn 0.829 0.329 -0.000\nBr 0.203 0.703 0.721\nBr 0.482 0.982 0.279\nBr 0.797 0.297 0.279\nBr 0.982 0.797 0.279\nBr 0.297 0.482 0.279\nBr 0.018 0.203 0.721\nBr 0.000 0.000 0.000\nBr 0.500 0.500 0.000\nBr 0.518 0.018 0.721\nBr 0.703 0.518 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UReC2.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.09), 31.7\u00b0(0.11), 32.1\u00b0(0.33), 32.7\u00b0(0.41), 35.7\u00b0(1.0), 40.1\u00b0(0.28), 45.7\u00b0(0.1), 49.6\u00b0(0.07), 52.3\u00b0(0.11), 56.7\u00b0(0.11), 57.1\u00b0(0.19), 62.2\u00b0(0.13), 66.7\u00b0(0.14), 71.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153662", "output": "3.25 5.65 11.14\n90 90 90\nU 0.250 0.083 0.859\nU 0.750 0.417 0.359\nU 0.750 0.917 0.141\nU 0.250 0.583 0.641\nRe 0.250 0.420 0.105\nRe 0.750 0.080 0.605\nRe 0.750 0.580 0.895\nRe 0.250 0.920 0.395\nC 0.250 0.159 0.243\nC 0.750 0.341 0.743\nC 0.750 0.841 0.757\nC 0.250 0.659 0.257\nC 0.250 0.741 0.992\nC 0.750 0.759 0.492\nC 0.750 0.259 0.008\nC 0.250 0.241 0.508"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNa3H4.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.49), 24.0\u00b0(0.42), 29.5\u00b0(1.0), 34.1\u00b0(0.56), 38.3\u00b0(0.24), 42.2\u00b0(0.17), 49.1\u00b0(0.4), 52.3\u00b0(0.12), 55.3\u00b0(0.09), 58.3\u00b0(0.43), 61.1\u00b0(0.13), 63.9\u00b0(0.06), 66.6\u00b0(0.1), 71.9\u00b0(0.06), 74.5\u00b0(0.08), 79.6\u00b0(0.16), 82.1\u00b0(0.16), 84.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91772", "output": "5.25 5.25 5.25\n90 90 90\nRb 0.500 0.500 0.500\nNa 0.000 0.000 0.500\nNa 0.000 0.500 0.000\nNa 0.500 0.000 0.000\nH 0.500 0.500 0.000\nH 0.500 0.000 0.500\nH 0.000 0.500 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2VB2Ir5.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.53), 29.8\u00b0(0.54), 30.5\u00b0(0.98), 34.0\u00b0(0.55), 37.3\u00b0(0.37), 37.9\u00b0(0.21), 39.1\u00b0(0.85), 40.9\u00b0(0.22), 42.6\u00b0(0.52), 43.1\u00b0(1.0), 46.3\u00b0(0.6), 49.4\u00b0(0.15), 50.4\u00b0(0.59), 53.3\u00b0(0.3), 63.4\u00b0(0.2), 71.3\u00b0(0.18), 74.0\u00b0(0.14), 77.1\u00b0(0.24), 78.3\u00b0(0.17), 79.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140195", "output": "9.49 9.49 2.93\n90 90 90\nMg 0.824 0.324 0.000\nMg 0.176 0.676 0.000\nMg 0.324 0.176 0.000\nMg 0.676 0.824 0.000\nV 0.500 0.500 0.000\nV 0.000 0.000 0.000\nB 0.124 0.376 0.000\nB 0.876 0.624 0.000\nB 0.624 0.124 0.000\nB 0.376 0.876 0.000\nIr 0.072 0.213 0.500\nIr 0.500 0.000 0.500\nIr 0.000 0.500 0.500\nIr 0.713 0.572 0.500\nIr 0.287 0.428 0.500\nIr 0.213 0.928 0.500\nIr 0.787 0.072 0.500\nIr 0.428 0.713 0.500\nIr 0.572 0.287 0.500\nIr 0.928 0.787 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SiGe.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.2), 28.7\u00b0(0.4), 32.5\u00b0(1.0), 33.2\u00b0(0.43), 34.1\u00b0(0.31), 40.8\u00b0(0.42), 41.6\u00b0(0.11), 42.8\u00b0(0.24), 47.0\u00b0(0.18), 52.3\u00b0(0.16), 54.2\u00b0(0.18), 55.8\u00b0(0.14), 57.8\u00b0(0.09), 58.8\u00b0(0.17), 59.4\u00b0(0.12), 65.4\u00b0(0.12), 66.0\u00b0(0.11), 71.9\u00b0(0.1), 75.9\u00b0(0.12), 85.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109406", "output": "5.66 5.66 3.87\n90 90 136\nEr 0.139 0.861 0.500\nEr 0.860 0.140 0.000\nSi 0.584 0.416 0.000\nGe 0.417 0.583 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MgPd.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.87), 28.6\u00b0(1.0), 41.0\u00b0(0.99), 48.4\u00b0(0.42), 50.7\u00b0(0.27), 59.3\u00b0(0.18), 65.2\u00b0(0.16), 67.2\u00b0(0.34), 74.6\u00b0(0.36), 80.0\u00b0(0.13), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161401", "output": "4.41 4.41 4.41\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nMg 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmNiP.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.24), 34.7\u00b0(1.0), 46.0\u00b0(0.32), 58.8\u00b0(0.19), 77.7\u00b0(0.18), 85.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166110", "output": "3.95 3.95 15.80\n90 90 120\nSm -0.000 -0.000 0.500\nSm -0.000 -0.000 -0.000\nSm 0.000 -0.000 0.750\nSm -0.000 0.000 0.250\nNi 0.667 0.333 0.626\nNi 0.333 0.667 0.374\nNi 0.333 0.667 0.126\nNi 0.667 0.333 0.874\nP 0.667 0.333 0.124\nP 0.333 0.667 0.876\nP 0.333 0.667 0.624\nP 0.667 0.333 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCrF4.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 29.4\u00b0(0.58), 30.9\u00b0(0.17), 38.3\u00b0(0.08), 41.0\u00b0(0.25), 44.3\u00b0(0.35), 45.1\u00b0(0.08), 46.3\u00b0(0.38), 49.4\u00b0(0.14), 51.1\u00b0(0.09), 51.9\u00b0(0.08), 53.1\u00b0(0.11), 54.1\u00b0(0.15), 56.2\u00b0(0.09), 59.6\u00b0(0.09), 64.6\u00b0(0.06), 65.7\u00b0(0.06), 71.6\u00b0(0.06), 73.1\u00b0(0.06), 80.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56659", "output": "5.77 5.92 6.34\n106 117 89\nSr -0.000 0.500 0.500\nSr 0.500 0.000 0.500\nCr 0.750 0.750 0.000\nCr 0.250 0.250 -0.000\nF 0.598 0.197 0.235\nF 0.137 0.197 0.235\nF 0.863 0.803 0.765\nF 0.362 0.303 0.765\nF 0.902 0.303 0.765\nF 0.098 0.697 0.235\nF 0.638 0.697 0.235\nF 0.402 0.803 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtRh3.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.08), 40.4\u00b0(1.0), 47.0\u00b0(0.46), 68.6\u00b0(0.29), 82.8\u00b0(0.32), 87.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39458", "output": "4.74 4.74 4.74\n131 131 70\nPt 0.000 0.000 0.000\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmHo.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.24), 31.4\u00b0(0.23), 32.8\u00b0(1.0), 43.0\u00b0(0.15), 50.9\u00b0(0.17), 56.7\u00b0(0.2), 61.0\u00b0(0.21), 61.8\u00b0(0.15), 79.6\u00b0(0.07), 84.1\u00b0(0.13), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39337", "output": "3.59 3.59 5.71\n90 90 119\nPm 0.667 0.333 0.750\nHo 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3In5.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.08), 29.3\u00b0(0.11), 29.7\u00b0(0.13), 30.6\u00b0(0.07), 33.6\u00b0(1.0), 34.2\u00b0(0.19), 34.7\u00b0(0.45), 36.4\u00b0(0.24), 39.0\u00b0(0.17), 39.5\u00b0(0.18), 46.1\u00b0(0.06), 49.9\u00b0(0.11), 51.2\u00b0(0.13), 58.0\u00b0(0.15), 61.4\u00b0(0.06), 67.2\u00b0(0.16), 69.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154347", "output": "6.37 6.37 10.32\n90 90 101\nDy 0.384 0.384 0.250\nDy 0.616 0.616 0.750\nDy 0.795 0.205 0.000\nDy 0.205 0.795 0.500\nDy 0.205 0.795 0.000\nDy 0.795 0.205 0.500\nIn 0.997 0.997 0.250\nIn 0.003 0.003 0.750\nIn 0.695 0.695 0.457\nIn 0.305 0.305 0.957\nIn 0.695 0.695 0.043\nIn 0.305 0.305 0.543\nIn 0.494 0.931 0.250\nIn 0.506 0.069 0.750\nIn 0.931 0.494 0.250\nIn 0.069 0.506 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbTe3O12.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.46), 20.9\u00b0(1.0), 32.2\u00b0(0.31), 32.9\u00b0(0.29), 34.0\u00b0(0.11), 35.8\u00b0(0.18), 39.7\u00b0(0.13), 40.8\u00b0(0.13), 42.6\u00b0(0.07), 49.9\u00b0(0.13), 51.8\u00b0(0.18), 52.7\u00b0(0.13), 57.1\u00b0(0.08), 59.3\u00b0(0.07), 60.6\u00b0(0.06), 62.0\u00b0(0.1), 62.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50699", "output": "4.90 8.55 5.28\n90 92 90\nLi 0.500 0.804 0.500\nNb 0.000 0.899 0.000\nTe 0.500 0.576 0.000\nTe 0.500 0.395 0.500\nTe -0.000 0.087 0.500\nO 0.795 0.067 0.800\nO 0.294 0.568 0.673\nO 0.220 0.925 0.679\nO 0.249 0.248 0.643\nO 0.751 0.248 0.357\nO 0.706 0.568 0.327\nO 0.715 0.415 0.821\nO 0.205 0.067 0.200\nO 0.285 0.415 0.179\nO 0.268 0.739 0.124\nO 0.780 0.925 0.321\nO 0.732 0.739 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2Ge.\nThe XRD pattern shows main peaks at: 35.9\u00b0(0.09), 44.7\u00b0(0.9), 45.4\u00b0(1.0), 59.2\u00b0(0.13), 65.6\u00b0(0.27), 76.0\u00b0(0.06), 83.4\u00b0(0.26), 83.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149006", "output": "3.99 3.99 5.01\n90 90 119\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nCo 0.333 0.667 0.750\nCo 0.667 0.333 0.250\nGe 0.333 0.667 0.250\nGe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2Al3Ge4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.16), 19.4\u00b0(0.46), 24.2\u00b0(0.14), 29.5\u00b0(0.22), 32.6\u00b0(0.58), 33.2\u00b0(0.24), 34.0\u00b0(0.66), 35.7\u00b0(1.0), 36.1\u00b0(0.82), 37.4\u00b0(0.79), 38.5\u00b0(0.54), 47.3\u00b0(0.27), 51.4\u00b0(0.27), 52.0\u00b0(0.19), 56.5\u00b0(0.29), 59.8\u00b0(0.3), 61.3\u00b0(0.17), 66.7\u00b0(0.17), 68.0\u00b0(0.15), 73.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116922", "output": "7.96 7.96 7.92\n90 90 135\nTb 0.115 0.885 0.420\nTb 0.885 0.115 0.580\nTb 0.385 0.615 0.920\nTb 0.615 0.385 0.080\nAl 0.535 0.965 0.250\nAl 0.465 0.035 0.750\nAl 0.965 0.535 0.750\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nAl 0.035 0.465 0.250\nGe 0.314 0.686 0.556\nGe 0.206 0.294 0.250\nGe 0.294 0.206 0.750\nGe 0.794 0.706 0.750\nGe 0.706 0.794 0.250\nGe 0.186 0.814 0.056\nGe 0.814 0.186 0.944\nGe 0.686 0.314 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Mg.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.09), 30.3\u00b0(0.48), 30.6\u00b0(1.0), 43.3\u00b0(0.14), 44.3\u00b0(0.13), 54.0\u00b0(0.17), 54.6\u00b0(0.2), 63.7\u00b0(0.09), 73.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167915", "output": "4.09 11.82 5.90\n90 90 90\nCa 0.500 0.000 0.917\nCa -0.000 0.274 0.917\nCa 0.500 0.226 0.417\nCa -0.000 0.500 0.417\nCa 0.500 0.774 0.417\nCa 0.000 0.726 0.917\nMg 0.000 0.000 0.417\nMg 0.500 0.500 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnXe.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.51), 28.5\u00b0(0.2), 30.6\u00b0(1.0), 36.2\u00b0(0.2), 44.2\u00b0(0.33), 50.5\u00b0(0.16), 53.8\u00b0(0.06), 55.6\u00b0(0.22), 60.2\u00b0(0.14), 64.7\u00b0(0.12), 69.7\u00b0(0.12), 82.3\u00b0(0.13), 86.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128611", "output": "3.62 3.62 8.11\n90 90 119\nSn 0.333 0.667 0.250\nXe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAlCo.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.22), 22.2\u00b0(0.47), 27.1\u00b0(0.4), 31.4\u00b0(0.47), 35.3\u00b0(0.87), 38.8\u00b0(1.0), 42.0\u00b0(0.31), 45.4\u00b0(0.23), 48.0\u00b0(0.24), 53.7\u00b0(0.12), 56.2\u00b0(0.19), 58.5\u00b0(0.27), 63.3\u00b0(0.46), 76.9\u00b0(0.32), 79.4\u00b0(0.13), 89.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150307", "output": "6.57 6.57 4.00\n90 90 120\nU 0.576 -0.000 0.500\nU -0.000 0.576 0.500\nU 0.424 0.424 0.500\nAl 0.235 0.000 0.000\nAl 0.000 0.235 0.000\nAl 0.765 0.765 0.000\nCo 0.333 0.667 0.000\nCo 0.667 0.333 0.000\nCo -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3FeO3.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.16), 16.2\u00b0(0.31), 18.7\u00b0(0.74), 29.7\u00b0(0.79), 30.2\u00b0(0.61), 32.2\u00b0(0.63), 32.7\u00b0(1.0), 34.1\u00b0(0.34), 35.6\u00b0(0.52), 38.0\u00b0(0.2), 39.0\u00b0(0.62), 41.7\u00b0(0.43), 42.1\u00b0(0.18), 42.5\u00b0(0.24), 43.1\u00b0(0.22), 45.9\u00b0(0.15), 54.8\u00b0(0.21), 57.3\u00b0(0.22), 60.2\u00b0(0.17), 61.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153055", "output": "6.56 6.56 6.45\n83 83 113\nK 0.258 0.742 0.000\nK 0.742 0.258 0.000\nK 0.184 0.816 0.500\nK 0.816 0.184 0.500\nK 0.626 0.626 0.649\nK 0.374 0.374 0.351\nFe 0.825 0.825 0.144\nFe 0.175 0.175 0.856\nO 0.094 0.094 0.168\nO 0.906 0.906 0.832\nO 0.842 0.564 0.267\nO 0.436 0.158 0.733\nO 0.158 0.436 0.733\nO 0.564 0.842 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTaRu2.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.47), 41.8\u00b0(1.0), 49.5\u00b0(0.26), 60.6\u00b0(0.16), 66.8\u00b0(0.1), 76.4\u00b0(0.35), 82.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41795", "output": "4.32 4.32 4.32\n60 60 60\nLi 0.250 0.250 0.250\nTa 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2CoO6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.1), 21.0\u00b0(0.24), 26.4\u00b0(1.0), 33.0\u00b0(0.1), 34.9\u00b0(0.8), 37.6\u00b0(0.25), 43.5\u00b0(0.07), 52.3\u00b0(0.67), 54.3\u00b0(0.17), 61.3\u00b0(0.17), 66.2\u00b0(0.2), 78.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88440", "output": "4.78 4.78 9.14\n90 90 90\nTa 0.000 0.000 0.670\nTa 0.500 0.500 0.830\nTa 0.000 0.000 0.330\nTa 0.500 0.500 0.170\nCo 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nO 0.692 0.692 0.000\nO 0.295 0.295 0.326\nO 0.205 0.795 0.826\nO 0.705 0.705 0.674\nO 0.308 0.308 0.000\nO 0.795 0.205 0.826\nO 0.795 0.205 0.174\nO 0.205 0.795 0.174\nO 0.705 0.705 0.326\nO 0.295 0.295 0.674\nO 0.192 0.808 0.500\nO 0.808 0.192 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3GaN.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.11), 38.0\u00b0(1.0), 44.1\u00b0(0.63), 64.2\u00b0(0.36), 77.0\u00b0(0.31), 81.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183069", "output": "4.11 4.11 4.11\n90 90 90\nTi 0.000 0.500 0.500\nTi 0.500 0.500 0.000\nTi 0.500 0.000 0.500\nGa 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BaMg.\nThe XRD pattern shows main peaks at: 7.3\u00b0(0.52), 14.6\u00b0(0.14), 21.2\u00b0(0.08), 22.0\u00b0(0.19), 22.4\u00b0(0.44), 25.8\u00b0(1.0), 29.4\u00b0(0.12), 30.1\u00b0(0.36), 31.0\u00b0(0.08), 33.6\u00b0(0.07), 36.5\u00b0(0.1), 37.6\u00b0(0.2), 42.6\u00b0(0.18), 43.1\u00b0(0.27), 49.1\u00b0(0.11), 51.0\u00b0(0.27), 53.1\u00b0(0.09), 57.8\u00b0(0.06), 62.6\u00b0(0.14), 84.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69346", "output": "4.19 4.19 12.14\n90 90 90\nK 0.000 0.000 0.795\nK 0.000 0.000 0.205\nBa 0.500 0.500 0.500\nMg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaCo2H.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.26), 27.6\u00b0(0.05), 34.4\u00b0(0.05), 37.0\u00b0(0.21), 44.7\u00b0(1.0), 49.5\u00b0(0.35), 55.8\u00b0(0.05), 57.0\u00b0(0.12), 63.3\u00b0(0.08), 72.5\u00b0(0.11), 78.8\u00b0(0.18), 89.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191265", "output": "3.69 3.69 3.23\n90 90 90\nBe 0.000 0.000 0.500\nCo 0.000 0.500 -0.000\nCo 0.500 0.000 0.000\nGa 0.500 0.500 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.37), 29.4\u00b0(0.16), 30.9\u00b0(0.53), 31.8\u00b0(1.0), 33.4\u00b0(0.84), 40.0\u00b0(0.17), 45.3\u00b0(0.1), 50.6\u00b0(0.4), 54.4\u00b0(0.24), 57.7\u00b0(0.19), 60.5\u00b0(0.46), 61.0\u00b0(0.16), 62.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25359", "output": "8.93 8.93 8.93\n23 23 23\nSm 0.000 0.000 0.000\nSm 0.223 0.223 0.223\nSm 0.777 0.777 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3GaCl6.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.4), 17.7\u00b0(0.74), 25.2\u00b0(0.25), 31.0\u00b0(0.48), 35.9\u00b0(1.0), 40.4\u00b0(0.05), 51.7\u00b0(0.62), 64.6\u00b0(0.21), 76.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99690", "output": "7.07 7.07 7.07\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nCl 0.763 0.237 0.237\nCl 0.237 0.237 0.763\nCl 0.237 0.763 0.763\nCl 0.237 0.763 0.237\nCl 0.763 0.237 0.763\nCl 0.763 0.763 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SnBr6.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.27), 16.7\u00b0(0.11), 29.1\u00b0(0.9), 33.7\u00b0(1.0), 48.4\u00b0(0.7), 57.4\u00b0(0.38), 60.2\u00b0(0.23), 70.8\u00b0(0.11), 80.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22649", "output": "7.53 7.53 7.53\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nBr 0.752 0.248 0.248\nBr 0.248 0.752 0.752\nBr 0.248 0.248 0.752\nBr 0.752 0.248 0.752\nBr 0.752 0.752 0.248\nBr 0.248 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCl2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.12), 21.8\u00b0(0.32), 22.7\u00b0(0.77), 23.4\u00b0(0.37), 24.8\u00b0(1.0), 30.6\u00b0(0.2), 32.2\u00b0(0.54), 35.5\u00b0(0.52), 39.6\u00b0(0.33), 40.7\u00b0(0.27), 41.9\u00b0(0.35), 42.9\u00b0(0.49), 46.2\u00b0(0.25), 55.6\u00b0(0.17), 58.1\u00b0(0.2), 60.9\u00b0(0.11), 65.4\u00b0(0.13), 66.3\u00b0(0.15), 69.2\u00b0(0.09), 74.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12511", "output": "4.55 7.62 9.13\n90 90 90\nPb 0.250 0.762 0.596\nPb 0.750 0.238 0.404\nPb 0.250 0.262 0.904\nPb 0.750 0.738 0.096\nCl 0.250 0.981 0.338\nCl 0.750 0.019 0.662\nCl 0.250 0.481 0.162\nCl 0.750 0.519 0.838\nCl 0.750 0.142 0.077\nCl 0.250 0.858 0.923\nCl 0.750 0.642 0.423\nCl 0.250 0.358 0.577"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoRu.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.11), 39.4\u00b0(0.31), 44.4\u00b0(0.24), 45.4\u00b0(1.0), 60.9\u00b0(0.16), 71.4\u00b0(0.18), 82.6\u00b0(0.16), 88.1\u00b0(0.2), 88.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110596", "output": "2.64 2.64 4.08\n90 90 119\nCo 0.667 0.333 0.500\nRu 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiO2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(1.0), 34.1\u00b0(0.1), 36.1\u00b0(0.16), 38.0\u00b0(0.23), 40.2\u00b0(0.08), 40.9\u00b0(0.33), 49.3\u00b0(0.11), 51.5\u00b0(0.09), 52.7\u00b0(0.19), 62.3\u00b0(0.12), 66.2\u00b0(0.11), 67.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79748", "output": "2.99 2.82 4.96\n90 92 118\nLi 0.672 0.337 0.403\nNi 0.010 0.005 0.971\nO 0.299 0.650 0.198\nO 0.684 0.342 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAu.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 40.9\u00b0(0.87), 50.7\u00b0(0.27), 59.2\u00b0(0.15), 67.1\u00b0(0.34), 74.5\u00b0(0.3), 88.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108703", "output": "3.12 3.12 3.12\n90 90 90\nLi 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Ga2P4.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 26.8\u00b0(0.22), 29.0\u00b0(0.29), 30.1\u00b0(0.13), 35.0\u00b0(0.6), 35.9\u00b0(0.38), 38.4\u00b0(0.46), 43.3\u00b0(0.14), 49.5\u00b0(0.11), 52.9\u00b0(0.12), 57.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144283", "output": "8.36 8.36 6.65\n90 90 75\nSr 0.005 0.749 0.537\nSr 0.251 0.995 0.963\nSr 0.995 0.251 0.463\nSr 0.749 0.005 0.037\nSr 0.400 0.600 0.250\nSr 0.600 0.400 0.750\nGa 0.583 0.824 0.584\nGa 0.176 0.417 0.916\nGa 0.824 0.583 0.084\nGa 0.417 0.176 0.416\nP 0.259 0.427 0.572\nP 0.058 0.707 0.023\nP 0.293 0.942 0.477\nP 0.942 0.293 0.977\nP 0.707 0.058 0.523\nP 0.741 0.573 0.428\nP 0.427 0.259 0.072\nP 0.573 0.741 0.928"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAsO.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.48), 24.7\u00b0(0.86), 32.6\u00b0(0.31), 36.8\u00b0(0.85), 42.7\u00b0(0.05), 44.8\u00b0(1.0), 50.0\u00b0(0.1), 50.7\u00b0(0.11), 55.4\u00b0(0.05), 63.6\u00b0(0.1), 64.2\u00b0(0.32), 66.2\u00b0(0.15), 71.8\u00b0(0.22), 78.2\u00b0(0.09), 83.5\u00b0(0.15), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139715", "output": "4.89 4.89 3.60\n90 90 120\nSr 0.667 0.333 0.000\nAs 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCd3Ga.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.42), 30.4\u00b0(1.0), 37.4\u00b0(0.57), 40.6\u00b0(0.22), 42.8\u00b0(0.23), 48.3\u00b0(0.2), 54.0\u00b0(0.25), 58.1\u00b0(0.17), 63.2\u00b0(0.24), 75.9\u00b0(0.11), 79.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100036", "output": "6.79 6.79 6.79\n138 138 60\nBa 0.003 0.003 0.000\nCd 0.744 0.244 0.500\nCd 0.244 0.744 0.500\nCd 0.388 0.388 -0.000\nGa 0.620 0.620 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaW.\nThe XRD pattern shows main peaks at: 39.3\u00b0(1.0), 56.8\u00b0(0.17), 71.3\u00b0(0.36), 84.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128302", "output": "3.24 3.24 3.24\n90 90 90\nTa 0.000 0.000 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgBi2.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.32), 23.6\u00b0(0.07), 24.3\u00b0(0.33), 30.2\u00b0(0.66), 31.9\u00b0(1.0), 35.7\u00b0(0.1), 38.6\u00b0(0.09), 43.2\u00b0(0.26), 47.4\u00b0(0.2), 48.6\u00b0(0.08), 50.2\u00b0(0.09), 54.7\u00b0(0.43), 57.2\u00b0(0.12), 57.9\u00b0(0.09), 62.7\u00b0(0.09), 65.7\u00b0(0.12), 71.2\u00b0(0.11), 72.1\u00b0(0.1), 81.9\u00b0(0.14), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65787", "output": "4.19 4.19 7.56\n90 90 90\nBa 0.500 0.500 0.000\nMg 0.500 0.500 0.500\nBi 0.000 0.000 0.708\nBi 0.000 0.000 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVSiO5.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.93), 24.3\u00b0(0.49), 28.3\u00b0(1.0), 34.7\u00b0(0.69), 37.6\u00b0(0.08), 40.4\u00b0(0.05), 42.6\u00b0(0.24), 45.4\u00b0(0.21), 47.7\u00b0(0.21), 51.9\u00b0(0.08), 58.5\u00b0(0.25), 60.1\u00b0(0.1), 62.3\u00b0(0.1), 66.1\u00b0(0.06), 69.9\u00b0(0.08), 71.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48080", "output": "6.31 6.31 4.51\n90 90 89\nLi -0.000 0.500 0.500\nLi 0.500 0.000 0.500\nV 0.250 0.250 0.107\nV 0.750 0.750 0.893\nSi 0.250 0.750 0.000\nSi 0.750 0.250 0.000\nO 0.039 0.744 0.786\nO 0.250 0.250 0.746\nO 0.244 0.539 0.214\nO 0.256 0.961 0.214\nO 0.461 0.756 0.786\nO 0.539 0.244 0.214\nO 0.744 0.039 0.786\nO 0.756 0.461 0.786\nO 0.750 0.750 0.254\nO 0.961 0.256 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNi2As2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.49), 23.5\u00b0(0.4), 30.9\u00b0(0.11), 34.6\u00b0(0.94), 35.8\u00b0(0.82), 44.3\u00b0(1.0), 48.0\u00b0(0.99), 50.7\u00b0(0.18), 57.4\u00b0(0.43), 64.4\u00b0(0.47), 75.8\u00b0(0.09), 84.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15441", "output": "4.09 4.09 5.79\n110 110 90\nCa 0.000 0.000 0.000\nNi 0.250 0.750 0.500\nNi 0.750 0.250 0.500\nAs 0.369 0.369 0.738\nAs 0.631 0.631 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCl.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 48.5\u00b0(0.16), 60.4\u00b0(0.3), 71.0\u00b0(0.08), 81.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8586", "output": "3.75 3.75 3.75\n90 90 90\nK 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaZnGa2Co.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.34), 33.8\u00b0(1.0), 38.7\u00b0(0.34), 39.4\u00b0(0.64), 48.7\u00b0(0.13), 56.5\u00b0(0.43), 57.0\u00b0(0.22), 67.0\u00b0(0.13), 67.9\u00b0(0.26), 71.0\u00b0(0.2), 84.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190243", "output": "4.57 4.57 4.65\n90 90 90\nZn 0.000 0.000 0.500\nCo 0.000 0.000 0.000\nGa 0.000 0.500 0.000\nGa 0.500 0.000 0.000\nLa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmPd3.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.32), 77.6\u00b0(0.37), 81.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19927", "output": "4.08 4.08 4.08\n90 90 90\nTm 0.000 0.000 0.000\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2C.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 38.7\u00b0(0.42), 40.1\u00b0(0.19), 55.9\u00b0(0.15), 57.0\u00b0(0.25), 66.9\u00b0(0.3), 68.8\u00b0(0.14), 71.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180522", "output": "3.29 3.29 4.50\n89 89 89\nHf 0.953 0.016 0.565\nHf 0.453 0.516 0.065\nC 0.953 0.016 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF3.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.62), 28.0\u00b0(0.58), 29.2\u00b0(0.26), 33.0\u00b0(0.92), 35.6\u00b0(0.56), 37.0\u00b0(0.17), 38.5\u00b0(1.0), 44.4\u00b0(0.15), 46.0\u00b0(0.19), 47.3\u00b0(0.14), 48.5\u00b0(0.32), 50.3\u00b0(0.09), 55.9\u00b0(0.09), 56.4\u00b0(0.14), 57.8\u00b0(0.18), 60.6\u00b0(0.17), 61.5\u00b0(0.1), 62.6\u00b0(0.2), 70.1\u00b0(0.1), 73.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127589", "output": "3.40 3.40 5.65\n99 99 105\nRb 0.250 0.250 0.125\nF 0.250 0.250 0.625\nF 0.854 0.854 0.416\nF 0.646 0.646 0.834"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(1.0), 32.4\u00b0(0.28), 33.2\u00b0(0.16), 35.5\u00b0(0.15), 39.1\u00b0(0.73), 49.2\u00b0(0.38), 57.8\u00b0(0.19), 59.8\u00b0(0.13), 72.0\u00b0(0.12), 79.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34138", "output": "3.19 12.47 3.19\n90 119 90\nMo 0.333 0.750 0.667\nMo 0.667 0.250 0.333\nS 0.333 0.376 0.667\nS 0.667 0.876 0.333\nS 0.667 0.624 0.333\nS 0.333 0.124 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdRuO2.\nThe XRD pattern shows main peaks at: 33.8\u00b0(0.37), 34.2\u00b0(1.0), 42.3\u00b0(0.49), 45.5\u00b0(0.1), 55.2\u00b0(0.33), 60.7\u00b0(0.21), 61.4\u00b0(0.16), 72.1\u00b0(0.25), 86.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179847", "output": "3.02 3.02 5.30\n90 90 90\nCd 0.500 0.500 0.553\nRu 0.000 0.000 0.006\nO 0.000 0.000 0.384\nO 0.500 0.500 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCoSi2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.6), 24.6\u00b0(0.1), 33.0\u00b0(0.06), 41.6\u00b0(1.0), 47.4\u00b0(0.38), 49.1\u00b0(0.07), 50.6\u00b0(0.18), 61.7\u00b0(0.06), 69.3\u00b0(0.11), 71.7\u00b0(0.12), 84.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180681", "output": "2.71 2.71 7.23\n90 90 90\nAl 0.500 0.500 0.665\nCo -0.000 0.000 0.888\nSi -0.000 -0.000 0.375\nSi 0.500 0.500 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CuMo.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 43.9\u00b0(0.81), 44.9\u00b0(0.28), 49.1\u00b0(0.13), 52.2\u00b0(0.22), 60.3\u00b0(0.24), 68.7\u00b0(0.08), 71.2\u00b0(0.14), 74.5\u00b0(0.16), 76.9\u00b0(0.07), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70546", "output": "4.46 4.46 4.46\n133 133 67\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCu 0.500 0.500 0.000\nMo 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 46.1\u00b0(0.53), 67.2\u00b0(0.3), 81.0\u00b0(0.38), 85.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14644", "output": "2.78 2.78 2.78\n60 60 60\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoOF4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.9), 26.1\u00b0(1.0), 28.5\u00b0(0.29), 39.0\u00b0(0.32), 40.7\u00b0(0.08), 44.5\u00b0(0.12), 45.7\u00b0(0.34), 49.3\u00b0(0.15), 53.7\u00b0(0.11), 57.6\u00b0(0.16), 58.9\u00b0(0.06), 61.9\u00b0(0.06), 65.7\u00b0(0.17), 66.7\u00b0(0.11), 78.3\u00b0(0.09), 80.0\u00b0(0.07), 83.8\u00b0(0.09), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118298", "output": "4.88 4.88 4.88\n100 100 130\nMo 0.985 0.985 0.000\nO 0.571 0.571 0.000\nF 0.991 0.353 0.192\nF 0.799 0.991 0.637\nF 0.353 0.161 0.363\nF 0.161 0.799 0.808"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaMn2Al.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.72), 28.4\u00b0(0.19), 40.6\u00b0(1.0), 48.0\u00b0(0.38), 50.3\u00b0(0.06), 58.7\u00b0(0.16), 64.6\u00b0(0.16), 66.5\u00b0(0.08), 73.8\u00b0(0.32), 79.1\u00b0(0.11), 87.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41827", "output": "4.45 4.45 4.45\n60 60 60\nPa 0.750 0.750 0.750\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGaRu2.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.1), 41.0\u00b0(1.0), 59.4\u00b0(0.16), 74.7\u00b0(0.32), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40266", "output": "4.40 4.40 4.40\n60 60 60\nSc 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4MgGe2Se6.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.15), 14.7\u00b0(0.08), 16.6\u00b0(0.07), 19.7\u00b0(0.07), 23.9\u00b0(0.26), 26.2\u00b0(0.07), 26.8\u00b0(0.13), 30.1\u00b0(1.0), 34.1\u00b0(0.07), 40.8\u00b0(0.06), 41.6\u00b0(0.13), 44.5\u00b0(0.31), 45.3\u00b0(0.14), 48.2\u00b0(0.09), 50.8\u00b0(0.06), 51.4\u00b0(0.06), 54.0\u00b0(0.05), 55.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177353", "output": "7.10 7.16 7.16\n114 99 99\nNa -0.000 0.519 0.481\nNa 0.500 0.673 0.327\nNa 0.500 0.979 0.021\nNa 0.500 0.348 0.652\nMg -0.000 0.156 0.844\nGe 0.942 0.670 0.003\nGe 0.058 0.997 0.330\nSe 0.761 0.772 0.761\nSe 0.239 0.239 0.228\nSe 0.224 0.550 0.905\nSe 0.776 0.095 0.450\nSe 0.747 0.398 0.051\nSe 0.253 0.949 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AlInC.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.24), 27.4\u00b0(0.08), 29.5\u00b0(0.34), 35.5\u00b0(1.0), 39.1\u00b0(0.45), 43.9\u00b0(0.07), 45.2\u00b0(0.15), 49.7\u00b0(0.17), 56.5\u00b0(0.13), 61.2\u00b0(0.21), 64.9\u00b0(0.06), 68.5\u00b0(0.26), 75.1\u00b0(0.12), 77.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187494", "output": "4.61 4.61 4.01\n90 90 90\nSc 0.000 0.500 0.000\nSc 0.500 0.000 0.000\nC 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBeSi.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.13), 27.5\u00b0(0.53), 30.2\u00b0(0.05), 37.1\u00b0(1.0), 48.6\u00b0(0.3), 50.1\u00b0(0.09), 55.1\u00b0(0.08), 56.8\u00b0(0.06), 58.1\u00b0(0.12), 62.7\u00b0(0.21), 72.4\u00b0(0.18), 83.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15926", "output": "3.75 3.75 7.28\n90 90 119\nZr 0.000 0.000 0.500\nZr 0.000 0.000 0.000\nBe 0.333 0.667 0.250\nBe 0.667 0.333 0.750\nSi 0.333 0.667 0.750\nSi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSi3Pd3.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.19), 24.0\u00b0(0.07), 27.0\u00b0(0.24), 34.1\u00b0(0.24), 37.0\u00b0(0.24), 38.4\u00b0(1.0), 39.1\u00b0(0.34), 44.3\u00b0(0.09), 47.6\u00b0(0.24), 48.6\u00b0(0.06), 50.8\u00b0(0.07), 53.0\u00b0(0.12), 59.9\u00b0(0.09), 63.4\u00b0(0.12), 63.9\u00b0(0.11), 70.2\u00b0(0.06), 72.2\u00b0(0.05), 74.0\u00b0(0.08), 77.1\u00b0(0.1), 82.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112316", "output": "8.11 8.11 7.18\n90 90 152\nZr 0.991 0.009 0.250\nZr 0.009 0.991 0.750\nSi 0.573 0.427 0.031\nSi 0.427 0.573 0.969\nSi 0.427 0.573 0.531\nSi 0.573 0.427 0.469\nSi 0.740 0.260 0.250\nSi 0.260 0.740 0.750\nPd 0.343 0.657 0.250\nPd 0.657 0.343 0.750\nPd 0.824 0.176 0.554\nPd 0.176 0.824 0.446\nPd 0.176 0.824 0.054\nPd 0.824 0.176 0.946"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InNO.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.79), 26.4\u00b0(1.0), 36.5\u00b0(0.87), 46.6\u00b0(0.42), 50.7\u00b0(0.1), 53.4\u00b0(0.49), 54.3\u00b0(0.14), 58.1\u00b0(0.23), 60.6\u00b0(0.19), 71.3\u00b0(0.21), 77.5\u00b0(0.09), 79.7\u00b0(0.19), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136862", "output": "3.90 3.90 3.60\n90 90 120\nIn 0.000 0.000 0.000\nN 0.333 0.667 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSe2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.3), 24.3\u00b0(0.36), 27.9\u00b0(1.0), 34.6\u00b0(0.06), 35.4\u00b0(0.39), 39.8\u00b0(0.37), 40.9\u00b0(0.45), 43.2\u00b0(0.2), 44.5\u00b0(0.2), 48.0\u00b0(0.31), 49.0\u00b0(0.15), 50.4\u00b0(0.15), 51.3\u00b0(0.09), 58.1\u00b0(0.18), 68.0\u00b0(0.12), 69.4\u00b0(0.11), 71.8\u00b0(0.06), 74.0\u00b0(0.07), 79.4\u00b0(0.07), 85.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123651", "output": "4.46 4.08 5.45\n90 109 117\nCd 0.000 0.333 0.167\nSe 0.790 0.728 0.434\nSe 0.210 -0.062 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiReTc2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.25), 41.2\u00b0(1.0), 48.8\u00b0(0.12), 59.7\u00b0(0.17), 65.7\u00b0(0.06), 75.1\u00b0(0.32), 89.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39667", "output": "4.38 4.38 4.38\n60 60 60\nTi 0.750 0.750 0.750\nRe 0.250 0.250 0.250\nTc 0.500 0.500 0.500\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgSe2.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 41.4\u00b0(0.25), 42.0\u00b0(0.51), 49.2\u00b0(0.31), 50.2\u00b0(0.16), 60.1\u00b0(0.08), 66.2\u00b0(0.07), 67.0\u00b0(0.12), 76.0\u00b0(0.18), 77.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8432", "output": "6.16 6.16 7.42\n114 114 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nSe 0.872 0.875 0.250\nSe 0.625 0.128 0.750\nSe 0.378 0.375 0.250\nSe 0.125 0.622 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfGaCo2.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.2), 29.7\u00b0(0.14), 42.6\u00b0(1.0), 61.8\u00b0(0.16), 77.9\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15237", "output": "4.25 4.25 4.25\n59 59 60\nHf 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb3.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 37.2\u00b0(0.48), 53.6\u00b0(0.33), 63.8\u00b0(0.41), 67.0\u00b0(0.12), 79.2\u00b0(0.05), 88.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38356", "output": "4.84 4.84 4.84\n90 90 90\nIn 0.000 0.000 0.000\nSb 0.500 0.000 0.500\nSb 0.000 0.500 0.500\nSb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnO3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.21), 33.9\u00b0(1.0), 40.1\u00b0(0.06), 48.7\u00b0(0.43), 54.9\u00b0(0.05), 60.8\u00b0(0.3), 71.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154956", "output": "5.33 5.27 7.47\n90 90 90\nCa 0.044 0.009 0.250\nCa 0.456 0.509 0.750\nCa 0.956 0.991 0.750\nCa 0.544 0.491 0.250\nMn 0.000 0.500 0.000\nMn 0.500 0.000 0.000\nMn 0.000 0.500 0.500\nMn 0.500 0.000 0.500\nO 0.791 0.208 0.039\nO 0.709 0.708 0.961\nO 0.791 0.208 0.461\nO 0.709 0.708 0.539\nO 0.209 0.792 0.961\nO 0.015 0.425 0.750\nO 0.985 0.575 0.250\nO 0.515 0.075 0.750\nO 0.291 0.292 0.461\nO 0.485 0.925 0.250\nO 0.291 0.292 0.039\nO 0.209 0.792 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VFe3O8.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 19.4\u00b0(0.4), 36.9\u00b0(0.35), 37.4\u00b0(0.15), 38.5\u00b0(0.11), 45.0\u00b0(0.8), 48.9\u00b0(0.07), 59.6\u00b0(0.12), 60.0\u00b0(0.08), 65.0\u00b0(0.24), 66.1\u00b0(0.22), 82.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141022", "output": "5.66 5.66 5.66\n60 60 60\nLi 0.123 0.123 0.123\nLi 0.877 0.877 0.877\nV 0.500 0.500 0.500\nFe 0.500 0.000 0.500\nFe -0.000 0.500 0.500\nFe 0.500 0.500 -0.000\nO 0.263 0.263 0.263\nO 0.260 0.260 0.717\nO 0.717 0.260 0.260\nO 0.260 0.717 0.260\nO 0.740 0.283 0.740\nO 0.283 0.740 0.740\nO 0.740 0.740 0.283\nO 0.737 0.737 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3VN3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.13), 23.1\u00b0(0.15), 26.7\u00b0(0.21), 28.5\u00b0(0.83), 31.6\u00b0(1.0), 33.4\u00b0(0.62), 35.6\u00b0(0.68), 40.6\u00b0(0.15), 43.3\u00b0(0.12), 49.3\u00b0(0.2), 49.6\u00b0(0.47), 52.3\u00b0(0.21), 53.6\u00b0(0.12), 56.8\u00b0(0.14), 58.6\u00b0(0.17), 60.8\u00b0(0.19), 63.2\u00b0(0.22), 70.2\u00b0(0.06), 73.1\u00b0(0.11), 81.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146703", "output": "7.70 7.70 5.36\n90 90 120\nSr 0.904 0.632 0.250\nSr 0.729 0.096 0.250\nSr 0.368 0.271 0.250\nSr 0.096 0.368 0.750\nSr 0.271 0.904 0.750\nSr 0.632 0.729 0.750\nV 0.667 0.333 0.750\nV 0.333 0.667 0.250\nN 0.879 0.588 0.750\nN 0.709 0.121 0.750\nN 0.412 0.291 0.750\nN 0.121 0.412 0.250\nN 0.291 0.879 0.250\nN 0.588 0.709 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cl.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.06), 28.3\u00b0(1.0), 34.3\u00b0(0.66), 42.7\u00b0(0.06), 44.8\u00b0(0.11), 45.7\u00b0(0.1), 50.2\u00b0(0.11), 54.1\u00b0(0.16), 54.7\u00b0(0.11), 56.4\u00b0(0.1), 58.8\u00b0(0.05), 63.6\u00b0(0.08), 64.4\u00b0(0.13), 85.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-855", "output": "3.75 3.75 8.08\n90 90 113\nCl 0.128 0.128 0.108\nCl 0.372 0.372 0.608\nCl 0.628 0.628 0.392\nCl 0.872 0.872 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3B.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.16), 24.5\u00b0(0.15), 30.1\u00b0(1.0), 34.9\u00b0(0.48), 39.2\u00b0(0.08), 43.1\u00b0(0.06), 50.2\u00b0(0.28), 59.6\u00b0(0.29), 62.6\u00b0(0.09), 81.6\u00b0(0.12), 84.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125003", "output": "5.14 5.14 5.14\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba5Sn3.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.07), 17.4\u00b0(0.06), 25.1\u00b0(0.11), 27.1\u00b0(1.0), 28.1\u00b0(0.21), 28.8\u00b0(0.59), 31.5\u00b0(0.56), 34.4\u00b0(0.15), 36.4\u00b0(0.12), 41.8\u00b0(0.14), 42.3\u00b0(0.09), 43.3\u00b0(0.05), 44.5\u00b0(0.17), 45.0\u00b0(0.13), 47.9\u00b0(0.17), 56.5\u00b0(0.2), 57.5\u00b0(0.06), 60.0\u00b0(0.06), 77.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154047", "output": "10.66 10.66 10.66\n130 130 73\nBa 0.822 0.322 0.856\nBa 0.467 0.967 0.144\nBa 0.322 0.467 0.500\nBa 0.967 0.822 0.500\nBa 0.033 0.178 0.500\nBa 0.678 0.533 0.500\nBa 0.533 0.033 0.856\nBa 0.178 0.678 0.144\nBa 0.000 0.000 0.000\nBa 0.500 0.500 0.000\nSn 0.884 0.384 0.268\nSn 0.116 0.616 0.732\nSn 0.384 0.116 0.500\nSn 0.616 0.884 0.500\nSn 0.250 0.250 0.000\nSn 0.750 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PrP2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.82), 24.6\u00b0(0.31), 26.0\u00b0(0.06), 27.8\u00b0(1.0), 36.1\u00b0(0.64), 39.4\u00b0(0.06), 43.2\u00b0(0.3), 45.3\u00b0(0.22), 47.0\u00b0(0.25), 52.2\u00b0(0.19), 57.5\u00b0(0.17), 59.9\u00b0(0.11), 65.8\u00b0(0.08), 70.0\u00b0(0.15), 71.1\u00b0(0.11), 74.6\u00b0(0.16), 82.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14918", "output": "4.19 4.19 6.86\n90 90 120\nLi 0.667 0.333 0.379\nLi 0.333 0.667 0.621\nPr 0.000 0.000 0.000\nP 0.667 0.333 0.752\nP 0.333 0.667 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4VTe.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.23), 25.1\u00b0(0.14), 29.6\u00b0(1.0), 30.9\u00b0(0.55), 35.9\u00b0(0.11), 39.2\u00b0(0.07), 44.3\u00b0(0.07), 47.1\u00b0(0.34), 51.6\u00b0(0.34), 54.2\u00b0(0.05), 60.6\u00b0(0.13), 61.4\u00b0(0.24), 72.5\u00b0(0.22), 76.0\u00b0(0.05), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64533", "output": "7.08 7.08 7.08\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nV 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCO3.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.17), 32.9\u00b0(0.78), 36.3\u00b0(1.0), 42.0\u00b0(0.29), 45.9\u00b0(0.98), 52.2\u00b0(0.08), 56.7\u00b0(0.21), 59.8\u00b0(0.09), 63.2\u00b0(0.11), 72.1\u00b0(0.21), 77.1\u00b0(0.06), 79.4\u00b0(0.12), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9389", "output": "4.32 4.96 4.95\n90 90 90\nCa 0.605 0.500 0.000\nCa 0.395 0.000 0.500\nC 0.989 0.000 0.000\nC 0.011 0.500 0.500\nO 0.132 0.228 0.000\nO 0.132 0.772 0.000\nO 0.314 0.500 0.500\nO 0.686 0.000 0.000\nO 0.868 0.272 0.500\nO 0.868 0.728 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeCu2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.1), 25.1\u00b0(0.19), 31.8\u00b0(0.21), 33.8\u00b0(0.07), 40.9\u00b0(1.0), 45.6\u00b0(0.33), 51.5\u00b0(0.12), 52.7\u00b0(0.1), 61.8\u00b0(0.06), 66.4\u00b0(0.11), 71.1\u00b0(0.15), 81.0\u00b0(0.23), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72286", "output": "3.98 3.98 3.55\n90 90 90\nSc 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nCu 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Ir.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.43), 19.2\u00b0(0.39), 20.9\u00b0(0.65), 26.5\u00b0(0.15), 30.0\u00b0(0.19), 31.4\u00b0(0.34), 32.2\u00b0(0.88), 34.1\u00b0(0.44), 34.6\u00b0(1.0), 36.4\u00b0(0.29), 38.4\u00b0(0.5), 38.9\u00b0(0.69), 40.1\u00b0(0.29), 41.3\u00b0(0.36), 45.5\u00b0(0.13), 48.7\u00b0(0.31), 50.2\u00b0(0.16), 52.7\u00b0(0.11), 59.1\u00b0(0.2), 63.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112999", "output": "6.39 7.22 9.26\n90 90 90\nY 0.631 0.034 0.250\nY 0.369 0.966 0.750\nY 0.131 0.466 0.750\nY 0.869 0.534 0.250\nY 0.173 0.177 0.062\nY 0.827 0.823 0.938\nY 0.673 0.323 0.938\nY 0.827 0.823 0.562\nY 0.327 0.677 0.062\nY 0.173 0.177 0.438\nY 0.327 0.677 0.438\nY 0.673 0.323 0.562\nIr 0.455 0.384 0.250\nIr 0.545 0.616 0.750\nIr 0.955 0.116 0.750\nIr 0.045 0.884 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAl2Ga2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.83), 29.0\u00b0(0.8), 31.1\u00b0(1.0), 33.0\u00b0(0.85), 41.5\u00b0(0.95), 43.0\u00b0(0.72), 44.5\u00b0(0.81), 47.3\u00b0(0.21), 52.7\u00b0(0.45), 60.1\u00b0(0.31), 62.5\u00b0(0.51), 64.8\u00b0(0.18), 68.1\u00b0(0.12), 69.2\u00b0(0.09), 70.3\u00b0(0.17), 72.5\u00b0(0.07), 76.7\u00b0(0.25), 77.8\u00b0(0.2), 79.9\u00b0(0.26), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155692", "output": "6.53 6.53 6.53\n141 141 56\nK 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nGa 0.386 0.386 -0.000\nGa 0.614 0.614 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdGe2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.16), 31.5\u00b0(0.59), 33.7\u00b0(1.0), 37.8\u00b0(0.35), 41.8\u00b0(0.21), 43.4\u00b0(0.07), 50.0\u00b0(0.14), 54.6\u00b0(0.22), 56.1\u00b0(0.12), 57.6\u00b0(0.2), 61.8\u00b0(0.05), 67.1\u00b0(0.2), 69.9\u00b0(0.06), 71.1\u00b0(0.12), 85.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150601", "output": "7.52 7.52 4.33\n90 90 90\nNd 0.180 0.680 0.500\nNd 0.820 0.320 0.500\nNd 0.320 0.180 0.500\nNd 0.680 0.820 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000\nGe 0.620 0.120 0.000\nGe 0.380 0.880 0.000\nGe 0.880 0.620 0.000\nGe 0.120 0.380 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Cd3SnAs4.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.41), 22.8\u00b0(0.22), 25.1\u00b0(1.0), 31.1\u00b0(0.81), 31.6\u00b0(0.3), 39.3\u00b0(0.51), 40.0\u00b0(0.9), 48.9\u00b0(0.1), 51.9\u00b0(0.35), 57.3\u00b0(0.08), 72.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109372", "output": "9.62 9.62 7.79\n65 65 27\nRb 0.493 0.493 0.515\nRb 0.998 0.998 -0.005\nCd 0.199 0.199 0.480\nCd 0.321 0.321 0.027\nCd 0.818 0.818 0.498\nSn 0.687 0.687 0.971\nAs 0.368 0.368 0.302\nAs 0.845 0.845 0.818\nAs 0.636 0.636 0.694\nAs 0.136 0.136 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl2O.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.27), 22.5\u00b0(1.0), 24.9\u00b0(0.52), 36.5\u00b0(0.83), 36.9\u00b0(0.61), 38.4\u00b0(0.16), 41.5\u00b0(0.25), 46.9\u00b0(0.17), 49.0\u00b0(0.16), 50.1\u00b0(0.12), 52.6\u00b0(0.19), 53.2\u00b0(0.17), 56.7\u00b0(0.32), 57.8\u00b0(0.09), 64.3\u00b0(0.11), 72.4\u00b0(0.11), 73.6\u00b0(0.12), 77.5\u00b0(0.07), 80.1\u00b0(0.08), 89.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136298", "output": "5.52 5.52 5.52\n138 133 63\nCd 0.000 0.000 0.000\nCl 0.192 0.692 0.500\nCl 0.808 0.308 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg5Ag.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.17), 19.0\u00b0(0.52), 26.2\u00b0(0.37), 33.2\u00b0(0.32), 36.3\u00b0(0.23), 38.0\u00b0(1.0), 41.3\u00b0(0.14), 42.8\u00b0(0.13), 50.1\u00b0(0.18), 55.3\u00b0(0.1), 59.4\u00b0(0.17), 66.5\u00b0(0.18), 71.6\u00b0(0.17), 72.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99818", "output": "5.39 5.39 4.94\n90 90 120\nMg 0.667 0.333 0.000\nMg 0.321 -0.000 0.500\nMg 0.679 0.679 0.500\nMg -0.000 0.321 0.500\nMg 0.333 0.667 0.000\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3CoSi3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.45), 27.1\u00b0(0.23), 27.9\u00b0(0.38), 29.5\u00b0(0.13), 33.0\u00b0(0.15), 34.1\u00b0(1.0), 34.5\u00b0(0.61), 35.2\u00b0(0.07), 35.8\u00b0(0.13), 38.8\u00b0(0.18), 40.5\u00b0(0.08), 42.0\u00b0(0.25), 43.7\u00b0(0.35), 52.2\u00b0(0.08), 52.7\u00b0(0.14), 55.2\u00b0(0.13), 55.9\u00b0(0.07), 57.0\u00b0(0.13), 58.6\u00b0(0.07), 67.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86691", "output": "4.14 5.58 12.66\n84 80 68\nEr 0.747 0.734 0.771\nEr 0.400 0.281 0.919\nEr 0.600 0.719 0.081\nEr 0.476 0.669 0.380\nEr 0.253 0.266 0.229\nEr 0.524 0.331 0.620\nCo 0.753 0.078 0.416\nCo 0.247 0.922 0.584\nSi 0.051 0.139 0.758\nSi 0.140 0.265 0.456\nSi 0.860 0.735 0.544\nSi 0.949 0.861 0.242\nSi 0.883 0.159 0.076\nSi 0.117 0.841 0.924"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2TiO2.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.09), 29.2\u00b0(1.0), 32.4\u00b0(0.69), 36.7\u00b0(0.18), 38.3\u00b0(0.08), 46.5\u00b0(0.24), 49.8\u00b0(0.26), 55.9\u00b0(0.34), 60.6\u00b0(0.14), 61.6\u00b0(0.17), 67.9\u00b0(0.07), 75.6\u00b0(0.07), 77.2\u00b0(0.09), 79.7\u00b0(0.07), 88.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184557", "output": "7.85 7.85 7.85\n151 151 41\nRb 0.330 0.330 0.000\nRb 0.670 0.670 -0.000\nTi -0.000 -0.000 -0.000\nO 0.876 0.876 -0.000\nO 0.124 0.124 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn2FeO6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 37.2\u00b0(0.32), 38.8\u00b0(0.1), 44.9\u00b0(0.62), 49.0\u00b0(0.12), 58.9\u00b0(0.12), 64.6\u00b0(0.19), 66.2\u00b0(0.14), 69.4\u00b0(0.09), 83.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112852", "output": "6.42 6.42 5.77\n75 75 25\nLi 0.000 0.000 0.000\nLi 0.665 0.665 0.666\nLi 0.335 0.335 0.334\nMn 0.665 0.665 0.169\nMn 0.335 0.335 0.831\nFe -0.000 -0.000 0.500\nO 0.162 0.162 0.404\nO 0.828 0.828 0.071\nO 0.838 0.838 0.596\nO 0.495 0.495 0.737\nO 0.505 0.505 0.263\nO 0.172 0.172 0.929"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPuO4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.38), 26.6\u00b0(0.24), 27.9\u00b0(1.0), 29.0\u00b0(0.29), 32.7\u00b0(0.39), 46.1\u00b0(0.37), 47.6\u00b0(0.3), 54.7\u00b0(0.14), 55.4\u00b0(0.3), 56.7\u00b0(0.14), 57.6\u00b0(0.09), 68.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93702", "output": "6.56 6.56 6.56\n34 34 34\nSr 0.500 0.500 0.500\nPu 0.000 0.000 0.000\nO 0.107 0.107 0.107\nO 0.893 0.893 0.893\nO 0.359 0.359 0.359\nO 0.641 0.641 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoB11.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.26), 22.0\u00b0(1.0), 23.1\u00b0(0.1), 24.8\u00b0(0.35), 25.9\u00b0(0.19), 34.0\u00b0(0.27), 34.7\u00b0(0.1), 38.2\u00b0(0.23), 39.6\u00b0(0.15), 40.1\u00b0(0.08), 41.4\u00b0(0.12), 43.3\u00b0(0.39), 44.9\u00b0(0.08), 45.8\u00b0(0.12), 52.1\u00b0(0.11), 56.6\u00b0(0.1), 58.9\u00b0(0.08), 61.1\u00b0(0.08), 66.2\u00b0(0.08), 71.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125103", "output": "5.31 5.24 5.31\n53 56 53\nCo 0.070 0.539 0.070\nB 0.006 0.014 0.652\nB 0.652 0.014 0.006\nB 0.340 0.009 0.986\nB 0.955 0.349 0.955\nB 0.986 0.009 0.340\nB 0.242 0.642 0.242\nB 0.214 0.233 0.614\nB 0.614 0.233 0.214\nB 0.375 0.785 0.787\nB 0.759 0.387 0.759\nB 0.787 0.785 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2TcAg.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.12), 27.0\u00b0(0.19), 38.1\u00b0(1.0), 38.6\u00b0(0.48), 47.4\u00b0(0.09), 54.2\u00b0(0.08), 55.8\u00b0(0.15), 68.5\u00b0(0.14), 69.6\u00b0(0.28), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189683", "output": "3.30 3.30 7.53\n64 90 90\nSc 0.000 0.973 0.027\nSc 0.000 0.527 0.473\nTc 0.500 0.250 0.250\nAg 0.500 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Te.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.73), 30.0\u00b0(0.85), 36.9\u00b0(1.0), 42.7\u00b0(0.1), 53.1\u00b0(0.45), 57.8\u00b0(0.27), 62.3\u00b0(0.1), 66.5\u00b0(0.18), 70.5\u00b0(0.14), 74.4\u00b0(0.13), 78.5\u00b0(0.11), 86.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185534", "output": "5.96 5.96 4.23\n90 90 120\nSr 0.333 0.667 0.000\nSr 0.667 0.333 -0.000\nTe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBa3.\nThe XRD pattern shows main peaks at: 25.7\u00b0(1.0), 29.4\u00b0(0.18), 30.0\u00b0(0.31), 42.5\u00b0(0.25), 42.9\u00b0(0.12), 50.0\u00b0(0.15), 50.7\u00b0(0.3), 52.8\u00b0(0.13), 67.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99752", "output": "7.40 7.40 7.40\n132 132 69\nYb 0.000 0.000 0.000\nBa 0.750 0.250 0.500\nBa 0.250 0.750 0.500\nBa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSn2Au2.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.3), 19.7\u00b0(0.97), 25.6\u00b0(0.18), 30.1\u00b0(0.74), 36.6\u00b0(0.82), 40.1\u00b0(0.12), 41.4\u00b0(1.0), 41.9\u00b0(0.3), 44.4\u00b0(0.22), 48.0\u00b0(0.37), 52.7\u00b0(0.3), 58.8\u00b0(0.18), 61.8\u00b0(0.08), 66.8\u00b0(0.08), 69.1\u00b0(0.46), 77.7\u00b0(0.11), 78.6\u00b0(0.2), 89.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158252", "output": "4.92 4.92 6.59\n111 111 89\nK 0.000 0.000 0.000\nSn 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nAu 0.625 0.625 0.251\nAu 0.375 0.375 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuGeSe2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(1.0), 42.8\u00b0(0.27), 45.3\u00b0(0.44), 51.2\u00b0(0.3), 55.5\u00b0(0.11), 62.1\u00b0(0.07), 72.6\u00b0(0.09), 80.2\u00b0(0.13), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155375", "output": "5.98 5.98 6.85\n64 64 90\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nGe 0.000 0.000 0.000\nGe 0.500 0.500 0.000\nSe 0.594 0.132 0.274\nSe 0.132 0.594 0.274\nSe 0.406 0.406 0.726\nSe 0.868 0.868 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoRu2HRh.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 46.3\u00b0(0.37), 47.2\u00b0(0.16), 67.6\u00b0(0.1), 68.2\u00b0(0.22), 81.5\u00b0(0.26), 82.8\u00b0(0.13), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190245", "output": "3.92 3.92 3.85\n90 90 90\nRu 0.000 0.500 -0.000\nRu 0.500 0.000 0.000\nMo 0.500 0.500 0.500\nRh 0.000 0.000 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3SbC.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 34.6\u00b0(0.51), 49.8\u00b0(0.39), 59.2\u00b0(0.42), 62.1\u00b0(0.13), 73.1\u00b0(0.06), 80.9\u00b0(0.18), 83.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188016", "output": "5.18 5.18 5.18\n90 90 90\nSb 0.500 0.500 0.500\nC 0.000 0.000 0.000\nLa 0.000 0.500 0.000\nLa 0.000 0.000 0.500\nLa 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2RuOs.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.07), 27.2\u00b0(0.06), 38.9\u00b0(1.0), 56.2\u00b0(0.16), 70.4\u00b0(0.35), 83.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191975", "output": "4.63 4.63 4.63\n60 60 60\nRu 0.000 0.000 0.000\nOs 0.500 0.500 0.500\nZr 0.250 0.250 0.250\nZr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCo2Sn.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.1), 41.4\u00b0(1.0), 59.9\u00b0(0.16), 75.4\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15412", "output": "4.37 4.37 4.37\n60 60 60\nNb 0.500 0.500 0.500\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb5W3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.06), 39.0\u00b0(1.0), 56.5\u00b0(0.13), 70.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188681", "output": "3.26 3.26 13.11\n90 90 90\nNb 0.000 -0.000 0.245\nNb 0.500 0.500 0.622\nNb 0.500 0.500 0.378\nNb -0.000 0.000 0.755\nNb 0.000 -0.000 -0.000\nW 0.500 0.500 0.125\nW 0.500 0.500 0.875\nW 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAs2H2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.12), 22.9\u00b0(0.25), 31.0\u00b0(1.0), 36.1\u00b0(0.91), 43.2\u00b0(0.27), 46.7\u00b0(0.09), 48.3\u00b0(0.28), 51.6\u00b0(0.11), 60.4\u00b0(0.26), 61.7\u00b0(0.26), 64.9\u00b0(0.15), 69.8\u00b0(0.07), 76.6\u00b0(0.1), 83.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118833", "output": "4.98 4.98 3.89\n90 90 120\nCa 0.000 0.000 0.000\nAs 0.333 0.667 0.552\nAs 0.667 0.333 0.448\nH 0.333 0.667 0.149\nH 0.667 0.333 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re3Si.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.06), 27.5\u00b0(0.25), 32.6\u00b0(0.1), 37.8\u00b0(0.24), 40.6\u00b0(0.24), 43.1\u00b0(1.0), 53.0\u00b0(0.05), 56.7\u00b0(0.15), 68.2\u00b0(0.17), 75.7\u00b0(0.18), 82.5\u00b0(0.19), 84.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39472", "output": "5.50 5.50 4.44\n90 90 120\nRe 0.659 0.829 0.750\nRe 0.171 0.341 0.750\nRe 0.171 0.829 0.750\nRe 0.341 0.171 0.250\nRe 0.829 0.659 0.250\nRe 0.829 0.171 0.250\nSi 0.333 0.667 0.250\nSi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Cl.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.8), 23.4\u00b0(1.0), 26.5\u00b0(0.57), 34.3\u00b0(0.73), 35.6\u00b0(0.28), 37.5\u00b0(0.09), 41.9\u00b0(0.77), 44.6\u00b0(0.09), 47.8\u00b0(0.23), 50.7\u00b0(0.09), 53.9\u00b0(0.18), 55.5\u00b0(0.1), 56.6\u00b0(0.14), 60.1\u00b0(0.24), 69.9\u00b0(0.07), 72.3\u00b0(0.12), 77.2\u00b0(0.1), 85.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135498", "output": "3.80 3.81 7.20\n90 90 90\nNa -0.033 0.000 0.738\nNa -0.033 0.000 0.262\nCl 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 47.0\u00b0(0.71), 55.7\u00b0(0.38), 68.6\u00b0(0.1), 75.8\u00b0(0.17), 87.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161661", "output": "3.87 3.87 3.87\n59 60 59\nSi 0.875 0.875 0.875\nSi 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Sm.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 34.4\u00b0(0.47), 49.5\u00b0(0.36), 58.8\u00b0(0.43), 61.7\u00b0(0.12), 72.6\u00b0(0.06), 80.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169702", "output": "6.38 6.38 6.38\n131 131 70\nLa 0.750 0.250 0.500\nLa 0.250 0.750 0.500\nLa 0.500 0.500 -0.000\nSm -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2Cl5O2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.36), 12.9\u00b0(1.0), 21.0\u00b0(0.39), 21.6\u00b0(0.72), 22.1\u00b0(0.39), 24.8\u00b0(0.37), 25.2\u00b0(0.31), 30.3\u00b0(0.23), 31.1\u00b0(0.22), 33.0\u00b0(0.23), 34.4\u00b0(0.36), 37.5\u00b0(0.24), 40.3\u00b0(0.12), 40.9\u00b0(0.38), 43.7\u00b0(0.23), 46.1\u00b0(0.14), 48.4\u00b0(0.12), 51.5\u00b0(0.15), 56.9\u00b0(0.19), 59.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18453", "output": "4.12 8.06 8.06\n116 90 90\nU 0.000 0.800 0.200\nU 0.000 0.200 0.800\nCl 0.000 0.173 0.448\nCl 0.000 0.827 0.552\nCl 0.000 0.000 0.000\nCl 0.000 0.448 0.173\nCl 0.000 0.552 0.827\nO 0.500 0.800 0.200\nO 0.500 0.200 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag6Mo2ClO7F3.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.25), 30.0\u00b0(0.23), 31.5\u00b0(1.0), 41.3\u00b0(0.23), 48.9\u00b0(0.25), 54.3\u00b0(0.19), 58.4\u00b0(0.2), 59.3\u00b0(0.16), 76.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119306", "output": "7.46 7.46 5.95\n90 90 120\nAg 0.156 0.844 0.183\nAg 0.828 0.172 0.736\nAg 0.828 0.657 0.736\nAg 0.156 0.312 0.183\nAg 0.688 0.844 0.183\nAg 0.343 0.172 0.736\nMo 0.667 0.333 0.248\nMo 0.333 0.667 0.679\nCl 0.000 0.000 0.494\nO 0.794 0.588 0.131\nO 0.209 0.419 0.811\nO 0.412 0.206 0.131\nO 0.209 0.791 0.811\nO 0.581 0.791 0.811\nO 0.794 0.206 0.131\nO 0.667 0.333 0.554\nF 0.451 0.549 0.433\nF 0.099 0.549 0.433\nF 0.451 0.901 0.433"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAg.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 50.6\u00b0(0.17), 63.2\u00b0(0.34), 74.4\u00b0(0.11), 85.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20418", "output": "3.61 3.61 3.61\n90 90 90\nDy 0.000 0.000 0.000\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Ga5Fe12.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.29), 30.9\u00b0(0.17), 36.3\u00b0(0.4), 37.5\u00b0(0.19), 42.1\u00b0(0.62), 42.4\u00b0(1.0), 43.3\u00b0(0.44), 47.6\u00b0(0.25), 69.4\u00b0(0.19), 77.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140290", "output": "6.48 6.48 6.48\n82 82 82\nSm 0.652 0.652 0.652\nSm 0.348 0.348 0.348\nGa 0.000 0.000 0.500\nGa 0.500 0.000 0.000\nGa -0.000 0.500 -0.000\nGa 0.903 0.903 0.903\nGa 0.097 0.097 0.097\nFe 0.656 0.656 0.161\nFe 0.344 0.839 0.344\nFe 0.839 0.344 0.344\nFe 0.344 0.344 0.839\nFe 0.314 0.686 -0.000\nFe 0.314 0.000 0.686\nFe 0.000 0.314 0.686\nFe 0.161 0.656 0.656\nFe -0.000 0.686 0.314\nFe 0.686 0.314 -0.000\nFe 0.686 -0.000 0.314\nFe 0.656 0.161 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSiRu2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.11), 29.0\u00b0(0.08), 41.5\u00b0(1.0), 60.2\u00b0(0.17), 75.8\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101595", "output": "4.35 4.35 4.35\n60 60 60\nNb 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nRu 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2VMoO6.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.06), 32.3\u00b0(1.0), 39.8\u00b0(0.07), 46.3\u00b0(0.36), 57.5\u00b0(0.38), 67.5\u00b0(0.22), 76.8\u00b0(0.12), 85.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107523", "output": "3.93 3.93 7.84\n90 90 90\nSr 0.500 0.500 0.235\nSr 0.500 0.500 0.765\nV 0.000 0.000 0.000\nMo 0.000 0.000 0.500\nO 0.000 0.000 0.246\nO 0.000 0.000 0.754\nO 0.000 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAg2O2.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.08), 23.0\u00b0(0.06), 32.5\u00b0(0.97), 34.8\u00b0(0.21), 38.4\u00b0(1.0), 46.9\u00b0(0.13), 53.9\u00b0(0.34), 57.0\u00b0(0.24), 64.4\u00b0(0.14), 65.8\u00b0(0.19), 68.2\u00b0(0.14), 84.7\u00b0(0.08), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186242", "output": "3.40 3.40 7.74\n90 90 59\nY -0.000 0.000 -0.000\nAg 0.667 0.667 0.629\nAg 0.333 0.333 0.371\nO 0.667 0.667 0.146\nO 0.333 0.333 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO3.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.63), 27.1\u00b0(1.0), 34.8\u00b0(0.81), 43.6\u00b0(0.11), 47.9\u00b0(0.3), 52.1\u00b0(0.39), 53.0\u00b0(0.35), 55.9\u00b0(0.13), 60.5\u00b0(0.18), 66.7\u00b0(0.18), 73.4\u00b0(0.14), 74.4\u00b0(0.12), 76.6\u00b0(0.12), 80.6\u00b0(0.18), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8160", "output": "3.80 3.80 4.15\n90 90 120\nU 0.000 0.000 0.000\nO 0.333 0.667 0.116\nO 0.000 0.000 0.500\nO 0.667 0.333 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KC.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.59), 29.5\u00b0(1.0), 42.2\u00b0(0.64), 49.9\u00b0(0.28), 52.3\u00b0(0.21), 61.2\u00b0(0.09), 67.4\u00b0(0.08), 69.4\u00b0(0.22), 77.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79515", "output": "4.28 4.28 7.42\n90 106 119\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nC -0.000 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3O4F2.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.94), 28.0\u00b0(1.0), 36.0\u00b0(0.92), 38.7\u00b0(0.1), 40.4\u00b0(0.22), 41.7\u00b0(0.2), 52.9\u00b0(0.55), 53.8\u00b0(0.18), 54.9\u00b0(0.48), 57.9\u00b0(0.18), 61.8\u00b0(0.07), 63.0\u00b0(0.17), 64.6\u00b0(0.07), 68.3\u00b0(0.35), 69.4\u00b0(0.09), 70.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48685", "output": "4.66 5.52 7.53\n83 87 86\nV 0.500 -0.000 0.500\nV 0.466 0.649 0.822\nV 0.534 0.351 0.178\nV 0.000 0.500 0.500\nV 0.985 0.818 0.164\nV 0.015 0.182 0.836\nO 0.195 0.464 0.731\nO 0.292 0.964 0.736\nO 0.302 0.634 0.064\nO 0.301 0.301 0.400\nO 0.699 0.699 0.600\nO 0.698 0.366 0.936\nO 0.805 0.536 0.269\nO 0.708 0.036 0.264\nF 0.203 0.135 0.070\nF 0.797 0.865 0.930\nF 0.797 0.199 0.602\nF 0.203 0.801 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeS.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.72), 31.5\u00b0(1.0), 45.2\u00b0(0.7), 53.5\u00b0(0.34), 56.1\u00b0(0.25), 65.8\u00b0(0.12), 74.8\u00b0(0.32), 83.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7688", "output": "4.01 4.01 4.01\n60 60 60\nCe 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnRh2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.2), 33.8\u00b0(0.12), 39.8\u00b0(1.0), 41.3\u00b0(0.48), 54.4\u00b0(0.07), 55.0\u00b0(0.1), 59.9\u00b0(0.15), 71.1\u00b0(0.2), 74.3\u00b0(0.35), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192354", "output": "3.34 4.37 4.37\n90 90 90\nMg 0.500 0.500 0.500\nRh 0.000 0.000 0.500\nRh 0.000 0.500 0.000\nSn 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5CdSb2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.54), 18.0\u00b0(0.29), 27.1\u00b0(0.2), 29.7\u00b0(1.0), 34.8\u00b0(0.32), 37.6\u00b0(0.13), 40.6\u00b0(0.18), 42.4\u00b0(0.07), 46.4\u00b0(0.14), 52.6\u00b0(0.23), 56.0\u00b0(0.15), 58.0\u00b0(0.07), 61.6\u00b0(0.1), 85.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162827", "output": "10.47 10.47 10.47\n33 33 33\nCd -0.000 -0.000 -0.000\nK 0.220 0.220 0.220\nK 0.374 0.374 0.374\nK 0.500 0.500 0.500\nK 0.626 0.626 0.626\nK 0.780 0.780 0.780\nSb 0.095 0.095 0.095\nSb 0.905 0.905 0.905"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScMoO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.51), 25.7\u00b0(0.8), 26.8\u00b0(0.7), 35.0\u00b0(1.0), 37.5\u00b0(0.2), 39.5\u00b0(0.28), 42.8\u00b0(0.13), 51.6\u00b0(0.51), 52.8\u00b0(0.52), 55.2\u00b0(0.14), 60.3\u00b0(0.09), 61.1\u00b0(0.12), 61.8\u00b0(0.12), 66.0\u00b0(0.3), 67.4\u00b0(0.1), 67.9\u00b0(0.09), 77.1\u00b0(0.07), 79.9\u00b0(0.13), 86.9\u00b0(0.07), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184273", "output": "4.80 4.80 3.03\n90 90 92\nSc -0.000 -0.000 0.001\nMo 0.500 0.500 0.501\nO 0.305 0.695 0.001\nO 0.786 0.786 0.501\nO 0.695 0.305 0.001\nO 0.214 0.214 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2CoRu.\nThe XRD pattern shows main peaks at: 43.2\u00b0(1.0), 62.8\u00b0(0.16), 79.3\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80007", "output": "4.19 4.19 4.19\n60 60 60\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nCo 0.250 0.250 0.250\nRu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbAu3.\nThe XRD pattern shows main peaks at: 36.1\u00b0(1.0), 42.0\u00b0(0.48), 60.8\u00b0(0.32), 72.8\u00b0(0.37), 76.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102124", "output": "4.31 4.31 4.31\n90 90 90\nSb 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiPt.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.25), 23.8\u00b0(0.28), 24.9\u00b0(0.29), 26.9\u00b0(1.0), 27.5\u00b0(0.62), 32.3\u00b0(0.2), 34.6\u00b0(0.61), 35.2\u00b0(0.14), 39.8\u00b0(0.38), 41.3\u00b0(0.38), 42.7\u00b0(0.53), 45.1\u00b0(0.12), 48.8\u00b0(0.1), 50.3\u00b0(0.6), 55.5\u00b0(0.16), 58.7\u00b0(0.24), 66.7\u00b0(0.12), 68.4\u00b0(0.19), 69.4\u00b0(0.12), 74.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58417", "output": "4.37 7.16 7.26\n90 90 90\nCa 0.750 0.506 0.810\nCa 0.250 0.994 0.310\nCa 0.750 0.006 0.690\nCa 0.250 0.494 0.190\nSi 0.250 0.825 0.918\nSi 0.250 0.325 0.582\nSi 0.750 0.175 0.082\nSi 0.750 0.675 0.418\nPt 0.250 0.693 0.596\nPt 0.250 0.193 0.904\nPt 0.750 0.807 0.096\nPt 0.750 0.307 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCu5.\nThe XRD pattern shows main peaks at: 29.6\u00b0(0.44), 34.9\u00b0(0.28), 40.6\u00b0(0.34), 41.5\u00b0(1.0), 44.1\u00b0(0.28), 46.4\u00b0(0.1), 57.4\u00b0(0.13), 59.4\u00b0(0.12), 61.4\u00b0(0.18), 67.1\u00b0(0.23), 73.8\u00b0(0.17), 79.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7707", "output": "5.14 5.14 4.11\n90 90 119\nNd 0.000 0.000 0.000\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000\nCu -0.000 0.500 0.500\nCu 0.500 0.500 0.500\nCu 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3DySb3.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 36.0\u00b0(0.5), 47.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144159", "output": "8.06 8.06 8.11\n70 70 109\nYb 0.002 0.359 0.494\nYb 0.496 0.495 0.150\nYb 0.646 0.150 0.357\nYb 0.359 0.002 0.994\nYb 0.495 0.496 0.650\nYb 0.150 0.646 0.857\nDy 0.853 0.001 1.000\nDy 0.001 0.853 0.500\nSb 0.633 0.873 0.750\nSb 0.873 0.633 0.250\nSb 0.240 0.119 0.629\nSb 0.757 0.378 0.871\nSb 0.378 0.757 0.371\nSb 0.119 0.240 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYO.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 26.4\u00b0(0.61), 37.1\u00b0(0.71), 45.0\u00b0(0.4), 52.4\u00b0(0.13), 52.9\u00b0(0.48), 54.4\u00b0(0.08), 59.6\u00b0(0.16), 61.0\u00b0(0.17), 73.2\u00b0(0.17), 77.7\u00b0(0.17), 78.9\u00b0(0.08), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120291", "output": "4.03 4.03 3.37\n90 90 119\nLi 0.000 0.000 0.000\nY 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3V2Fe3O10.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.85), 18.6\u00b0(1.0), 19.4\u00b0(0.17), 23.9\u00b0(0.28), 26.9\u00b0(0.26), 27.9\u00b0(0.17), 29.8\u00b0(0.12), 31.3\u00b0(0.09), 37.0\u00b0(0.15), 37.7\u00b0(0.23), 39.9\u00b0(0.12), 43.1\u00b0(0.15), 44.1\u00b0(0.56), 45.0\u00b0(0.52), 45.3\u00b0(0.54), 62.5\u00b0(0.17), 65.1\u00b0(0.27), 65.6\u00b0(0.11), 66.1\u00b0(0.14), 67.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48296", "output": "5.00 4.90 7.57\n69 73 81\nLi 0.505 0.785 0.408\nLi 0.000 0.500 0.500\nLi 0.495 0.215 0.592\nV -0.017 0.840 0.707\nV 0.017 0.160 0.293\nFe 0.500 0.000 0.000\nFe 0.991 0.311 0.893\nFe 0.009 0.689 0.107\nO 0.233 0.363 0.044\nO 0.773 0.211 0.754\nO 0.770 0.450 0.343\nO 0.230 0.550 0.657\nO 0.207 0.966 0.860\nO 0.767 0.637 0.956\nO 0.774 0.869 0.543\nO 0.226 0.131 0.457\nO 0.227 0.789 0.246\nO 0.793 0.034 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRh2Se4.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.28), 27.5\u00b0(0.07), 32.0\u00b0(1.0), 42.9\u00b0(0.14), 43.3\u00b0(0.48), 48.2\u00b0(0.42), 48.9\u00b0(0.21), 57.7\u00b0(0.07), 58.4\u00b0(0.15), 59.6\u00b0(0.12), 67.4\u00b0(0.09), 68.9\u00b0(0.06), 79.0\u00b0(0.08), 79.6\u00b0(0.07), 80.7\u00b0(0.05), 87.9\u00b0(0.06), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155262", "output": "6.60 6.60 6.57\n119 119 32\nV 0.000 0.000 -0.000\nRh 0.258 0.258 0.273\nRh 0.742 0.742 0.726\nSe 0.370 0.370 0.036\nSe 0.125 0.125 0.454\nSe 0.875 0.875 0.546\nSe 0.630 0.630 0.964"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdLuS3.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 24.1\u00b0(0.3), 25.9\u00b0(0.23), 28.5\u00b0(0.22), 30.7\u00b0(0.18), 31.6\u00b0(0.35), 33.0\u00b0(0.39), 37.0\u00b0(0.31), 37.5\u00b0(0.23), 38.0\u00b0(0.23), 42.9\u00b0(0.11), 44.2\u00b0(0.1), 45.5\u00b0(0.18), 47.6\u00b0(0.27), 48.2\u00b0(0.17), 50.2\u00b0(0.11), 53.2\u00b0(0.22), 62.0\u00b0(0.11), 69.2\u00b0(0.17), 69.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170991", "output": "3.86 6.55 9.47\n90 90 107\nNd 0.253 0.506 0.500\nNd 0.747 0.494 0.000\nLu 0.000 0.000 0.750\nLu -0.000 -0.000 0.250\nS 0.358 0.716 0.813\nS 0.358 0.716 0.187\nS 0.642 0.284 0.313\nS 0.642 0.284 0.687\nS 0.915 0.829 0.500\nS 0.085 0.171 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHg.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 38.4\u00b0(0.88), 47.5\u00b0(0.29), 55.4\u00b0(0.16), 62.6\u00b0(0.39), 69.4\u00b0(0.33), 82.2\u00b0(0.11), 88.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20277", "output": "3.32 3.32 3.32\n90 90 90\nLi 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2ZnGa.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.06), 38.2\u00b0(1.0), 55.1\u00b0(0.12), 69.0\u00b0(0.29), 81.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187227", "output": "3.34 4.71 4.71\n90 90 90\nSc -0.000 0.000 0.500\nSc -0.000 0.500 0.000\nZn 0.500 -0.000 -0.000\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiNi2O4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.38), 36.8\u00b0(1.0), 38.5\u00b0(0.17), 44.7\u00b0(0.53), 59.2\u00b0(0.1), 65.1\u00b0(0.52), 82.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11493", "output": "5.73 5.73 5.73\n60 60 60\nSi 0.125 0.125 0.125\nSi 0.875 0.875 0.875\nNi 0.500 0.500 0.500\nNi 0.500 0.500 1.000\nNi -0.000 0.500 0.500\nNi 0.500 0.000 0.500\nO 0.756 0.756 0.756\nO 0.244 0.244 0.768\nO 0.244 0.768 0.244\nO 0.768 0.244 0.244\nO 0.756 0.232 0.756\nO 0.232 0.756 0.756\nO 0.244 0.244 0.244\nO 0.756 0.756 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2AgO2.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 45.9\u00b0(0.06), 46.4\u00b0(0.19), 57.6\u00b0(0.32), 67.3\u00b0(0.08), 76.2\u00b0(0.06), 77.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189584", "output": "3.91 3.91 6.54\n72 72 90\nY 0.341 0.341 0.318\nY 0.659 0.659 0.682\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500\nAg 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3CdTe4.\nThe XRD pattern shows main peaks at: 24.4\u00b0(1.0), 28.3\u00b0(0.07), 40.4\u00b0(0.72), 47.8\u00b0(0.47), 58.5\u00b0(0.11), 64.3\u00b0(0.18), 73.5\u00b0(0.22), 78.8\u00b0(0.13), 87.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37884", "output": "6.31 6.31 6.31\n90 90 90\nCr 0.000 0.500 0.500\nCr 0.500 0.000 0.500\nCr 0.500 0.500 0.000\nCd 0.000 0.000 0.000\nTe 0.261 0.261 0.261\nTe 0.739 0.739 0.261\nTe 0.261 0.739 0.739\nTe 0.739 0.261 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcRh.\nThe XRD pattern shows main peaks at: 38.0\u00b0(0.25), 41.4\u00b0(0.27), 43.5\u00b0(1.0), 57.4\u00b0(0.14), 68.6\u00b0(0.18), 77.0\u00b0(0.18), 83.4\u00b0(0.21), 84.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124206", "output": "2.74 2.74 4.36\n90 90 120\nTc 0.333 0.667 0.750\nRh 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuCl2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.69), 13.8\u00b0(0.46), 18.2\u00b0(0.2), 19.0\u00b0(1.0), 19.6\u00b0(0.28), 20.2\u00b0(0.19), 21.9\u00b0(1.0), 26.4\u00b0(0.26), 28.0\u00b0(0.29), 28.6\u00b0(0.3), 29.6\u00b0(0.74), 30.3\u00b0(0.32), 32.1\u00b0(0.78), 34.5\u00b0(0.25), 36.2\u00b0(0.52), 40.7\u00b0(0.28), 42.7\u00b0(0.26), 47.4\u00b0(0.43), 51.6\u00b0(0.16), 54.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88679", "output": "6.77 6.71 7.11\n86 71 83\nAu 0.736 0.517 0.469\nAu 0.264 0.483 0.531\nAu 0.638 0.234 0.089\nAu 0.362 0.766 0.911\nCl 0.852 0.219 0.299\nCl 0.148 0.781 0.701\nCl 0.343 0.181 0.372\nCl 0.657 0.819 0.628\nCl 0.427 0.258 0.886\nCl 0.573 0.742 0.114\nCl 0.925 0.288 0.817\nCl 0.075 0.712 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaTc2.\nThe XRD pattern shows main peaks at: 41.3\u00b0(1.0), 42.9\u00b0(0.44), 57.5\u00b0(0.09), 62.2\u00b0(0.15), 74.3\u00b0(0.18), 77.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193139", "output": "2.98 2.98 5.25\n106 106 90\nTc 0.669 0.669 0.337\nTc 0.331 0.331 0.663\nGa -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2H2Rh.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.15), 35.5\u00b0(1.0), 39.6\u00b0(0.44), 44.4\u00b0(0.07), 46.6\u00b0(0.19), 57.3\u00b0(0.14), 61.0\u00b0(0.11), 69.2\u00b0(0.26), 74.7\u00b0(0.09), 76.8\u00b0(0.08), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190589", "output": "3.22 3.22 6.53\n75 75 90\nH 0.750 0.250 0.500\nH 0.250 0.750 0.500\nRh 0.000 0.000 -0.000\nZr 0.361 0.361 0.278\nZr 0.639 0.639 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeV2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.23), 27.5\u00b0(0.25), 39.3\u00b0(1.0), 46.4\u00b0(0.12), 48.6\u00b0(0.07), 56.7\u00b0(0.17), 64.2\u00b0(0.09), 71.2\u00b0(0.31), 84.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67907", "output": "4.59 4.59 4.59\n120 120 89\nSr 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nV 0.000 0.000 0.000\nV 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdY3.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 35.5\u00b0(0.52), 51.1\u00b0(0.36), 60.8\u00b0(0.4), 63.8\u00b0(0.12), 75.2\u00b0(0.05), 83.3\u00b0(0.17), 86.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38220", "output": "5.06 5.06 5.06\n90 90 90\nNd 0.000 0.000 0.000\nY 0.000 0.500 0.500\nY 0.500 0.000 0.500\nY 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTc2.\nThe XRD pattern shows main peaks at: 33.4\u00b0(0.42), 36.1\u00b0(0.86), 38.8\u00b0(0.13), 39.3\u00b0(1.0), 40.2\u00b0(0.67), 40.8\u00b0(0.13), 59.8\u00b0(0.08), 61.5\u00b0(0.33), 63.7\u00b0(0.24), 66.5\u00b0(0.28), 70.2\u00b0(0.23), 81.6\u00b0(0.16), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151248", "output": "5.36 5.36 8.84\n90 90 120\nDy 0.333 0.667 0.063\nDy 0.667 0.333 0.563\nDy 0.667 0.333 0.937\nDy 0.333 0.667 0.437\nTc 0.000 0.000 0.000\nTc 0.000 0.000 0.500\nTc 0.829 0.657 0.250\nTc 0.343 0.171 0.250\nTc 0.829 0.171 0.250\nTc 0.171 0.343 0.750\nTc 0.657 0.829 0.750\nTc 0.171 0.829 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4ZrMo.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.16), 26.4\u00b0(0.16), 31.1\u00b0(1.0), 32.5\u00b0(0.49), 37.7\u00b0(0.1), 46.7\u00b0(0.07), 49.7\u00b0(0.35), 54.4\u00b0(0.31), 64.0\u00b0(0.11), 64.9\u00b0(0.2), 76.8\u00b0(0.22), 80.6\u00b0(0.05), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66323", "output": "6.74 6.74 6.74\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nZr 0.000 0.000 0.000\nMo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3TeO6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.19), 20.2\u00b0(0.19), 23.1\u00b0(0.41), 32.5\u00b0(1.0), 33.5\u00b0(0.95), 39.0\u00b0(0.24), 41.1\u00b0(0.11), 47.3\u00b0(0.49), 52.6\u00b0(0.42), 57.3\u00b0(0.11), 59.2\u00b0(0.42), 59.8\u00b0(0.34), 70.3\u00b0(0.13), 71.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173333", "output": "5.52 5.52 5.52\n58 58 58\nMn 0.633 0.633 0.633\nMn 0.364 0.364 0.364\nMn 0.844 0.844 0.844\nTe 0.146 0.146 0.146\nO 0.055 0.714 0.504\nO 0.563 0.970 0.206\nO 0.206 0.563 0.970\nO 0.714 0.504 0.055\nO 0.504 0.055 0.714\nO 0.970 0.206 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeRh3.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.06), 38.8\u00b0(0.22), 42.5\u00b0(0.24), 44.5\u00b0(1.0), 58.9\u00b0(0.14), 70.3\u00b0(0.15), 79.1\u00b0(0.17), 85.7\u00b0(0.18), 87.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106246", "output": "5.35 5.35 4.26\n90 90 120\nFe 0.333 0.667 0.750\nFe 0.667 0.333 0.250\nRh 0.170 0.339 0.250\nRh 0.661 0.830 0.250\nRh 0.170 0.830 0.250\nRh 0.830 0.661 0.750\nRh 0.339 0.170 0.750\nRh 0.830 0.170 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAu3.\nThe XRD pattern shows main peaks at: 33.0\u00b0(0.25), 35.3\u00b0(0.43), 37.5\u00b0(1.0), 39.2\u00b0(0.44), 49.1\u00b0(0.17), 50.5\u00b0(0.07), 57.6\u00b0(0.09), 61.3\u00b0(0.16), 64.8\u00b0(0.21), 66.0\u00b0(0.11), 69.4\u00b0(0.12), 72.0\u00b0(0.15), 72.8\u00b0(0.21), 76.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18623", "output": "5.09 5.15 6.40\n90 90 90\nSm 0.500 0.660 0.500\nSm 0.000 0.340 0.000\nAu 0.000 0.836 0.260\nAu 0.500 0.164 0.240\nAu 0.000 0.836 0.740\nAu 0.500 0.164 0.760\nAu 0.000 0.327 0.500\nAu 0.500 0.673 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2SO2.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.33), 30.3\u00b0(1.0), 38.6\u00b0(0.39), 41.0\u00b0(0.09), 47.9\u00b0(0.42), 49.8\u00b0(0.27), 55.8\u00b0(0.17), 57.8\u00b0(0.16), 63.1\u00b0(0.11), 64.8\u00b0(0.13), 71.6\u00b0(0.09), 76.4\u00b0(0.06), 78.2\u00b0(0.14), 83.0\u00b0(0.08), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7759", "output": "3.80 3.80 6.61\n90 90 120\nY 0.667 0.333 0.282\nY 0.333 0.667 0.718\nS 0.000 0.000 0.000\nO 0.333 0.667 0.370\nO 0.667 0.333 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaZnCuP2.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 36.7\u00b0(0.64), 39.8\u00b0(0.13), 44.3\u00b0(0.48), 47.7\u00b0(0.15), 53.5\u00b0(0.18), 58.9\u00b0(0.14), 60.5\u00b0(0.1), 61.1\u00b0(0.23), 71.9\u00b0(0.13), 74.9\u00b0(0.07), 76.6\u00b0(0.13), 81.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173885", "output": "4.09 4.09 6.79\n90 90 59\nLa 0.000 0.000 0.986\nZn 0.333 0.333 0.374\nCu 0.667 0.667 0.642\nP 0.667 0.667 0.266\nP 0.333 0.333 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.19), 26.5\u00b0(1.0), 36.4\u00b0(0.09), 39.2\u00b0(0.09), 42.3\u00b0(0.06), 49.8\u00b0(0.11), 59.7\u00b0(0.1), 67.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34219", "output": "4.94 4.94 5.45\n90 90 120\nSi 0.000 0.466 0.333\nSi 0.534 0.534 0.000\nSi 0.466 0.000 0.667\nO 0.137 0.726 0.553\nO 0.588 0.863 0.886\nO 0.274 0.412 0.219\nO 0.412 0.274 0.781\nO 0.863 0.588 0.114\nO 0.726 0.137 0.447"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlV.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.12), 41.6\u00b0(1.0), 60.2\u00b0(0.15), 75.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122916", "output": "3.07 3.07 3.07\n90 90 90\nAl 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiSb6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.06), 30.7\u00b0(1.0), 36.5\u00b0(0.35), 44.0\u00b0(0.19), 48.5\u00b0(0.05), 50.6\u00b0(0.09), 60.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112691", "output": "7.96 7.96 9.20\n54 54 70\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500\nNi -0.000 0.500 -0.000\nNi 0.500 -0.000 -0.000\nSb 0.669 0.669 0.490\nSb 0.331 0.331 0.510\nSb 0.663 0.663 0.178\nSb 0.337 0.337 0.822\nSb 0.162 0.843 0.663\nSb 0.838 0.157 0.337\nSb 0.843 0.162 0.663\nSb 0.157 0.838 0.337\nSb 0.825 0.493 0.838\nSb 0.175 0.507 0.162\nSb 0.507 0.175 0.162\nSb 0.493 0.825 0.838"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2PO5.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.25), 27.9\u00b0(1.0), 29.7\u00b0(0.17), 36.7\u00b0(0.13), 37.2\u00b0(0.12), 38.4\u00b0(0.17), 38.7\u00b0(0.16), 44.1\u00b0(0.19), 48.4\u00b0(0.21), 56.4\u00b0(0.07), 57.8\u00b0(0.48), 70.3\u00b0(0.08), 71.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132950", "output": "5.36 5.28 7.10\n111 112 90\nCo 0.000 0.000 0.000\nCo -0.000 0.500 -0.000\nCo 0.000 -0.000 0.500\nCo 0.500 -0.000 0.500\nP 0.626 0.376 0.251\nP 0.374 0.624 0.749\nO 0.799 0.307 0.113\nO 0.304 0.798 0.608\nO 0.304 0.310 0.608\nO 0.314 0.307 0.114\nO 0.201 0.693 0.887\nO 0.696 0.202 0.392\nO 0.696 0.690 0.392\nO 0.686 0.693 0.886\nO 0.117 0.867 0.234\nO 0.883 0.133 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCu3.\nThe XRD pattern shows main peaks at: 39.8\u00b0(1.0), 46.3\u00b0(0.45), 67.5\u00b0(0.29), 81.3\u00b0(0.34), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127037", "output": "3.93 3.93 3.93\n90 90 90\nZr 0.000 0.000 0.000\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnMoO2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.63), 30.6\u00b0(0.12), 35.9\u00b0(1.0), 37.3\u00b0(0.26), 43.8\u00b0(0.76), 47.9\u00b0(0.2), 49.0\u00b0(0.56), 57.3\u00b0(0.14), 58.9\u00b0(0.24), 63.7\u00b0(0.23), 67.0\u00b0(0.07), 74.8\u00b0(0.22), 75.4\u00b0(0.26), 76.2\u00b0(0.11), 84.3\u00b0(0.22), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184238", "output": "2.92 2.92 4.82\n90 90 90\nMn 0.500 0.500 0.624\nMo 0.000 -0.000 0.979\nO -0.000 -0.000 0.390\nO 0.500 0.500 0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaOsO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 33.2\u00b0(0.65), 40.8\u00b0(0.13), 47.6\u00b0(0.29), 53.7\u00b0(0.22), 59.1\u00b0(0.29), 69.4\u00b0(0.07), 69.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36978", "output": "5.39 5.39 5.39\n60 60 60\nNa 0.256 0.256 0.256\nNa 0.756 0.756 0.756\nOs 0.006 0.006 0.006\nOs 0.506 0.506 0.506\nO 0.256 0.834 0.677\nO 0.834 0.677 0.256\nO 0.677 0.256 0.834\nO 0.177 0.334 0.756\nO 0.756 0.177 0.334\nO 0.334 0.756 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2O3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(1.0), 28.2\u00b0(0.67), 28.5\u00b0(0.94), 31.3\u00b0(0.6), 36.4\u00b0(0.26), 38.4\u00b0(0.24), 40.2\u00b0(0.11), 40.8\u00b0(0.18), 46.3\u00b0(0.12), 48.2\u00b0(0.22), 51.5\u00b0(0.09), 52.4\u00b0(0.11), 53.9\u00b0(0.22), 55.8\u00b0(0.07), 60.6\u00b0(0.31), 64.6\u00b0(0.14), 67.7\u00b0(0.07), 69.9\u00b0(0.08), 71.7\u00b0(0.1), 72.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177389", "output": "6.99 6.99 7.10\n90 90 90\nAs 0.766 0.464 0.136\nAs 0.234 0.536 0.136\nAs 0.266 0.964 0.364\nAs 0.734 0.036 0.364\nAs 0.464 0.234 0.864\nAs 0.536 0.766 0.864\nAs 0.964 0.734 0.636\nAs 0.036 0.266 0.636\nO 0.693 0.348 0.914\nO 0.307 0.652 0.914\nO 0.193 0.848 0.586\nO 0.807 0.152 0.586\nO 0.348 0.307 0.086\nO 0.652 0.693 0.086\nO 0.848 0.807 0.414\nO 0.152 0.193 0.414\nO 0.000 0.500 0.528\nO 0.500 -0.000 -0.028\nO 0.500 -0.000 0.472\nO 0.000 0.500 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgS.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.35), 24.5\u00b0(0.9), 33.1\u00b0(0.26), 38.4\u00b0(0.87), 46.1\u00b0(1.0), 50.3\u00b0(0.13), 65.0\u00b0(0.33), 69.5\u00b0(0.14), 74.9\u00b0(0.22), 82.3\u00b0(0.09), 87.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114653", "output": "4.69 4.69 3.63\n90 90 120\nGa 0.333 0.667 0.000\nAg 0.000 0.000 0.000\nS 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2H3IO6.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.48), 22.4\u00b0(0.58), 30.1\u00b0(1.0), 37.2\u00b0(0.76), 37.8\u00b0(0.16), 40.0\u00b0(0.45), 49.1\u00b0(0.1), 50.9\u00b0(0.3), 53.5\u00b0(0.31), 58.2\u00b0(0.11), 60.3\u00b0(0.31), 61.8\u00b0(0.13), 62.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34483", "output": "5.41 5.41 5.41\n66 66 66\nAg 0.387 0.387 0.387\nAg 0.613 0.613 0.613\nH 0.000 -0.000 0.500\nH 0.000 0.500 -0.000\nH 0.500 -0.000 0.000\nI 0.000 0.000 0.000\nO 0.162 0.628 0.953\nO 0.953 0.162 0.628\nO 0.838 0.372 0.047\nO 0.047 0.838 0.372\nO 0.372 0.047 0.838\nO 0.628 0.953 0.162"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGe4Rh6.\nThe XRD pattern shows main peaks at: 33.9\u00b0(0.23), 36.9\u00b0(1.0), 38.0\u00b0(0.35), 43.4\u00b0(0.09), 44.8\u00b0(0.36), 46.7\u00b0(0.28), 49.6\u00b0(0.14), 50.5\u00b0(0.27), 58.2\u00b0(0.09), 61.7\u00b0(0.15), 69.8\u00b0(0.08), 71.2\u00b0(0.18), 80.1\u00b0(0.11), 80.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151202", "output": "7.23 7.23 3.89\n90 90 119\nPr 0.000 0.000 0.000\nGe 0.333 0.667 0.000\nGe 0.802 0.603 0.500\nGe 0.397 0.198 0.500\nGe 0.802 0.198 0.500\nRh 0.533 0.066 0.000\nRh 0.934 0.467 0.000\nRh 0.533 0.467 0.000\nRh 0.200 0.401 0.500\nRh 0.599 0.800 0.500\nRh 0.200 0.800 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo.\nThe XRD pattern shows main peaks at: 43.1\u00b0(1.0), 62.6\u00b0(0.14), 79.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19851", "output": "2.97 2.97 2.97\n90 90 90\nTi 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3LaS6.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.22), 23.8\u00b0(0.96), 25.2\u00b0(1.0), 26.8\u00b0(0.22), 27.2\u00b0(0.24), 29.0\u00b0(0.19), 29.4\u00b0(0.52), 30.1\u00b0(0.3), 33.4\u00b0(0.31), 34.5\u00b0(0.22), 40.5\u00b0(0.21), 41.1\u00b0(0.36), 42.7\u00b0(0.27), 43.7\u00b0(0.35), 44.1\u00b0(0.22), 45.2\u00b0(0.15), 46.6\u00b0(0.2), 50.4\u00b0(0.21), 51.1\u00b0(0.32), 62.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143625", "output": "4.15 11.38 10.73\n79 90 90\nYb 0.250 0.965 0.171\nYb 0.750 0.035 0.829\nYb 0.250 0.660 0.941\nYb 0.750 0.340 0.059\nYb 0.250 0.421 0.668\nYb 0.750 0.579 0.332\nLa 0.250 0.820 0.526\nLa 0.750 0.180 0.474\nS 0.750 0.732 0.731\nS 0.250 0.268 0.269\nS 0.750 0.611 0.598\nS 0.250 0.389 0.402\nS 0.750 0.573 0.090\nS 0.750 0.105 0.062\nS 0.750 0.270 0.705\nS 0.250 0.730 0.295\nS 0.250 0.044 0.620\nS 0.250 0.895 0.938\nS 0.250 0.427 0.910\nS 0.750 0.956 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2Mn3Si.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.22), 23.6\u00b0(0.1), 36.6\u00b0(0.11), 39.6\u00b0(0.74), 42.6\u00b0(0.17), 43.1\u00b0(0.74), 44.1\u00b0(1.0), 44.8\u00b0(0.19), 48.4\u00b0(0.17), 55.0\u00b0(0.08), 67.9\u00b0(0.19), 70.4\u00b0(0.15), 73.5\u00b0(0.26), 75.6\u00b0(0.08), 77.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121532", "output": "4.91 4.91 8.10\n90 90 120\nSc 0.333 0.667 0.567\nSc 0.667 0.333 0.433\nSc 0.667 0.333 0.067\nSc 0.333 0.667 0.933\nMn 0.176 0.351 0.250\nMn 0.824 0.649 0.750\nMn 0.649 0.824 0.250\nMn 0.351 0.176 0.750\nMn 0.176 0.824 0.250\nMn 0.824 0.176 0.750\nSi 0.000 0.000 0.000\nSi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPtO3.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 46.1\u00b0(0.27), 57.3\u00b0(0.42), 67.2\u00b0(0.17), 76.5\u00b0(0.17), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100243", "output": "3.94 3.94 3.94\n90 90 90\nYb 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZnRh2.\nThe XRD pattern shows main peaks at: 40.4\u00b0(1.0), 58.5\u00b0(0.17), 73.6\u00b0(0.33), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38889", "output": "4.46 4.46 4.46\n60 60 60\nZr 0.750 0.750 0.750\nZn 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyGe2Pt.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.11), 20.3\u00b0(0.15), 26.2\u00b0(0.14), 32.5\u00b0(0.11), 33.3\u00b0(1.0), 34.1\u00b0(0.41), 34.7\u00b0(0.09), 37.1\u00b0(0.07), 38.6\u00b0(0.32), 41.2\u00b0(0.23), 41.8\u00b0(0.32), 43.7\u00b0(0.06), 46.8\u00b0(0.08), 48.7\u00b0(0.16), 49.5\u00b0(0.17), 54.3\u00b0(0.09), 58.2\u00b0(0.15), 60.1\u00b0(0.16), 70.1\u00b0(0.16), 70.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154231", "output": "9.60 9.60 9.60\n153 125 61\nDy 0.739 0.000 0.739\nDy 0.261 -0.000 0.261\nDy 0.300 0.800 0.500\nDy 0.700 0.200 0.500\nGe 0.927 0.427 0.500\nGe 0.073 0.573 0.500\nGe 0.426 0.426 -0.000\nGe 0.574 0.574 -0.000\nGe 0.350 0.201 0.149\nGe 0.949 0.799 0.149\nGe 0.051 0.201 0.851\nGe 0.650 0.799 0.851\nPt 0.603 0.352 0.251\nPt 0.898 0.648 0.251\nPt 0.102 0.352 0.749\nPt 0.397 0.648 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Ag.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.33), 20.7\u00b0(0.55), 27.4\u00b0(0.21), 31.9\u00b0(0.17), 33.6\u00b0(0.08), 37.1\u00b0(1.0), 38.2\u00b0(0.14), 42.1\u00b0(0.07), 49.9\u00b0(0.1), 51.1\u00b0(0.07), 52.9\u00b0(0.09), 53.9\u00b0(0.14), 54.6\u00b0(0.1), 66.6\u00b0(0.15), 67.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179626", "output": "7.48 3.46 5.65\n72 101 46\nMg 0.037 0.971 0.088\nMg 0.496 0.513 0.630\nMg 0.766 0.743 0.359\nAg 0.266 0.243 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoIr3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.06), 32.5\u00b0(0.05), 40.1\u00b0(1.0), 46.6\u00b0(0.5), 68.0\u00b0(0.3), 82.0\u00b0(0.4), 86.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129236", "output": "3.90 3.90 3.90\n90 90 90\nMo 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HRu.\nThe XRD pattern shows main peaks at: 33.2\u00b0(0.47), 38.3\u00b0(1.0), 51.6\u00b0(0.81), 69.3\u00b0(0.18), 79.0\u00b0(0.24), 82.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132730", "output": "2.71 2.71 2.70\n90 90 119\nH 0.667 0.333 0.750\nRu 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBrF.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.13), 29.9\u00b0(0.69), 32.3\u00b0(1.0), 38.9\u00b0(0.32), 42.8\u00b0(0.48), 49.8\u00b0(0.06), 54.6\u00b0(0.56), 59.1\u00b0(0.06), 62.1\u00b0(0.17), 70.5\u00b0(0.12), 71.8\u00b0(0.25), 75.8\u00b0(0.08), 87.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23870", "output": "4.22 4.22 7.33\n90 90 90\nSr 0.500 0.000 0.812\nSr 0.000 0.500 0.188\nBr 0.000 0.500 0.647\nBr 0.500 0.000 0.353\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl8Cu4.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.36), 20.0\u00b0(0.33), 28.7\u00b0(0.73), 32.3\u00b0(0.18), 35.3\u00b0(0.35), 40.7\u00b0(0.89), 41.1\u00b0(1.0), 45.9\u00b0(0.16), 59.3\u00b0(0.32), 73.8\u00b0(0.06), 74.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121974", "output": "6.72 6.72 6.72\n98 98 135\nEr 0.000 0.000 0.000\nAl -0.000 0.347 0.347\nAl -0.000 0.653 0.653\nAl 0.653 -0.000 0.653\nAl 0.347 -0.000 0.347\nAl 0.500 0.282 0.782\nAl 0.500 0.718 0.218\nAl 0.718 0.500 0.218\nAl 0.282 0.500 0.782\nCu -0.000 -0.000 0.500\nCu 0.500 0.500 0.500\nCu 0.500 -0.000 0.000\nCu -0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbTa.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.37), 37.8\u00b0(1.0), 48.3\u00b0(0.17), 60.3\u00b0(0.17), 62.8\u00b0(0.22), 70.8\u00b0(0.22), 73.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37655", "output": "3.07 3.07 5.35\n90 90 120\nYb 0.667 0.333 0.000\nTa 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH2Ru.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.49), 29.0\u00b0(1.0), 41.2\u00b0(0.84), 51.2\u00b0(0.38), 59.3\u00b0(0.07), 60.1\u00b0(0.12), 67.4\u00b0(0.16), 68.0\u00b0(0.24), 74.9\u00b0(0.13), 75.4\u00b0(0.26), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135844", "output": "4.36 4.36 3.12\n90 90 90\nBa 0.500 0.500 0.500\nH 0.500 0.000 0.000\nH 0.000 0.500 0.000\nRu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CoO3.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.46), 19.3\u00b0(0.45), 23.2\u00b0(0.6), 23.9\u00b0(0.2), 26.8\u00b0(0.32), 29.0\u00b0(0.14), 34.1\u00b0(0.4), 35.6\u00b0(0.98), 37.0\u00b0(1.0), 37.3\u00b0(0.91), 46.8\u00b0(0.33), 47.9\u00b0(0.3), 48.4\u00b0(0.19), 55.3\u00b0(0.13), 56.4\u00b0(0.44), 59.8\u00b0(0.15), 62.0\u00b0(0.15), 62.8\u00b0(0.14), 67.4\u00b0(0.21), 71.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11490", "output": "5.76 6.17 8.16\n111 90 117\nNa 0.438 0.532 0.971\nNa 0.481 0.373 0.289\nNa 0.922 0.164 0.063\nNa 0.242 0.164 0.563\nNa 0.651 0.973 0.390\nNa 0.322 0.973 0.890\nNa 0.892 0.373 0.789\nNa 0.094 0.532 0.471\nCo 0.018 0.720 0.187\nCo 0.701 0.720 0.687\nO 0.258 0.614 0.227\nO 0.357 0.614 0.727\nO 0.696 0.381 0.047\nO 0.686 0.381 0.547\nO 0.026 0.038 0.271\nO 0.012 0.038 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBeCd4.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.82), 37.8\u00b0(1.0), 39.6\u00b0(0.75), 46.0\u00b0(0.29), 50.4\u00b0(0.2), 61.0\u00b0(0.31), 67.1\u00b0(0.3), 70.6\u00b0(0.14), 79.7\u00b0(0.1), 80.8\u00b0(0.28), 85.2\u00b0(0.06), 88.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65112", "output": "5.58 5.58 5.58\n60 60 60\nMn 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nCd 0.125 0.625 0.625\nCd 0.625 0.625 0.625\nCd 0.625 0.125 0.625\nCd 0.625 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlW3.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.2), 26.9\u00b0(0.05), 29.0\u00b0(0.08), 34.0\u00b0(0.12), 39.9\u00b0(1.0), 41.4\u00b0(0.48), 54.6\u00b0(0.06), 55.5\u00b0(0.09), 60.0\u00b0(0.16), 71.5\u00b0(0.19), 74.5\u00b0(0.33), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131297", "output": "3.31 4.36 4.36\n90 90 90\nAl 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSnO4.\nThe XRD pattern shows main peaks at: 23.9\u00b0(1.0), 35.3\u00b0(0.2), 36.5\u00b0(0.43), 45.0\u00b0(0.25), 51.6\u00b0(0.34), 58.5\u00b0(0.1), 59.3\u00b0(0.17), 65.7\u00b0(0.13), 70.9\u00b0(0.16), 77.4\u00b0(0.14), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114393", "output": "5.68 5.68 5.68\n138 138 60\nZn 0.750 0.250 0.500\nSn 0.000 0.000 0.000\nO 0.545 0.045 0.500\nO 0.213 0.213 0.000\nO 0.955 0.455 0.500\nO 0.787 0.787 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSm3.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.08), 29.7\u00b0(0.37), 30.9\u00b0(0.34), 32.7\u00b0(1.0), 37.1\u00b0(0.22), 42.7\u00b0(0.06), 49.0\u00b0(0.09), 50.9\u00b0(0.23), 60.0\u00b0(0.05), 60.7\u00b0(0.3), 61.8\u00b0(0.16), 84.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122895", "output": "3.59 3.59 11.58\n90 90 120\nTb 0.000 0.000 0.000\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.248\nSm 0.667 0.333 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VGaRu.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.07), 31.1\u00b0(0.11), 42.0\u00b0(0.55), 42.5\u00b0(1.0), 60.9\u00b0(0.17), 62.3\u00b0(0.08), 77.1\u00b0(0.34), 78.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191287", "output": "3.04 3.04 4.96\n107 107 90\nRu 0.275 0.275 0.550\nGa 0.951 0.951 0.902\nV 0.624 0.624 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZr2Al.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.28), 29.0\u00b0(0.25), 35.7\u00b0(1.0), 41.5\u00b0(0.38), 46.6\u00b0(0.11), 51.4\u00b0(0.1), 60.1\u00b0(0.29), 64.2\u00b0(0.05), 71.9\u00b0(0.26), 75.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187195", "output": "4.35 4.36 4.36\n90 90 90\nHf 0.500 0.000 0.000\nAl 0.500 0.500 0.500\nZr 0.000 0.000 0.500\nZr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er6CoBi2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.08), 31.0\u00b0(1.0), 33.1\u00b0(0.66), 33.4\u00b0(0.57), 37.7\u00b0(0.37), 40.1\u00b0(0.4), 44.9\u00b0(0.22), 56.9\u00b0(0.28), 60.0\u00b0(0.19), 60.9\u00b0(0.24), 63.9\u00b0(0.24), 74.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109642", "output": "8.27 8.27 4.04\n90 90 120\nEr 0.230 0.000 0.500\nEr 0.000 0.230 0.500\nEr 0.770 0.770 0.500\nEr 0.610 -0.000 0.000\nEr -0.000 0.610 0.000\nEr 0.390 0.390 0.000\nCo 0.000 0.000 0.000\nBi 0.333 0.667 0.500\nBi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBS.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.43), 20.4\u00b0(1.0), 25.1\u00b0(0.44), 29.1\u00b0(0.39), 32.6\u00b0(0.2), 35.8\u00b0(0.12), 41.6\u00b0(0.18), 44.2\u00b0(0.11), 46.7\u00b0(0.16), 49.2\u00b0(0.21), 53.8\u00b0(0.08), 56.0\u00b0(0.06), 62.3\u00b0(0.08), 64.3\u00b0(0.05), 66.3\u00b0(0.09), 68.3\u00b0(0.06), 79.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137800", "output": "4.35 4.35 6.14\n90 90 90\nLi 0.000 0.000 0.647\nB 0.000 0.000 0.293\nS 0.000 0.000 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLaMo2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.26), 21.2\u00b0(0.06), 24.8\u00b0(0.18), 25.7\u00b0(0.14), 30.1\u00b0(1.0), 32.9\u00b0(0.1), 33.6\u00b0(0.84), 40.0\u00b0(0.17), 43.2\u00b0(0.36), 44.8\u00b0(0.13), 50.1\u00b0(0.08), 50.9\u00b0(0.09), 55.8\u00b0(0.36), 57.6\u00b0(0.27), 62.7\u00b0(0.13), 64.0\u00b0(0.08), 71.1\u00b0(0.18), 73.0\u00b0(0.09), 74.6\u00b0(0.25), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65766", "output": "4.19 4.19 6.93\n90 90 90\nBa 0.500 0.500 0.000\nLa 0.500 0.500 0.500\nMo 0.000 0.000 0.344\nMo 0.000 0.000 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Pt.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.26), 25.9\u00b0(0.08), 36.9\u00b0(1.0), 43.6\u00b0(0.14), 53.2\u00b0(0.17), 58.4\u00b0(0.06), 66.5\u00b0(0.34), 78.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40596", "output": "4.87 4.87 4.87\n60 60 60\nLi 0.250 0.250 0.250\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2NbN3.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.66), 24.1\u00b0(1.0), 29.9\u00b0(0.31), 30.3\u00b0(0.56), 34.0\u00b0(0.59), 34.5\u00b0(0.49), 34.9\u00b0(0.95), 35.4\u00b0(0.1), 38.4\u00b0(0.15), 38.9\u00b0(0.21), 46.2\u00b0(0.26), 50.2\u00b0(0.13), 53.3\u00b0(0.42), 54.2\u00b0(0.21), 61.3\u00b0(0.32), 64.8\u00b0(0.38), 65.5\u00b0(0.17), 65.8\u00b0(0.16), 85.1\u00b0(0.06), 86.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163177", "output": "5.89 5.98 5.28\n90 90 120\nMg 0.338 0.331 0.483\nMg 0.662 0.992 0.483\nMg 0.662 0.669 0.983\nMg 0.338 0.008 0.983\nNb 0.000 0.668 0.481\nNb -0.000 0.332 0.981\nN 0.314 0.331 0.881\nN 0.686 0.017 0.881\nN 0.686 0.669 0.381\nN 0.314 0.983 0.381\nN 0.000 0.655 0.863\nN -0.000 0.345 0.363"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2FeCoO6.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.16), 32.8\u00b0(1.0), 40.5\u00b0(0.11), 47.0\u00b0(0.31), 58.3\u00b0(0.18), 58.6\u00b0(0.24), 68.7\u00b0(0.06), 78.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117020", "output": "5.45 5.50 9.47\n54 90 90\nLa 0.979 0.246 0.751\nLa 0.479 0.754 0.749\nLa 0.021 0.754 0.249\nLa 0.521 0.246 0.251\nFe 0.000 0.500 0.000\nFe 0.500 0.500 0.500\nCo 0.000 0.000 0.500\nCo 0.500 0.000 0.000\nO 0.771 0.190 0.033\nO 0.271 0.810 0.467\nO 0.777 0.762 0.467\nO 0.277 0.238 0.033\nO 0.229 0.810 0.967\nO 0.005 0.691 0.747\nO 0.995 0.309 0.253\nO 0.495 0.691 0.247\nO 0.723 0.762 0.967\nO 0.505 0.309 0.753\nO 0.729 0.190 0.533\nO 0.223 0.238 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AlZn.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 28.8\u00b0(0.2), 41.1\u00b0(0.99), 48.6\u00b0(0.47), 59.6\u00b0(0.14), 74.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190445", "output": "4.39 4.39 4.39\n60 60 60\nZn 0.750 0.750 0.750\nAl 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nLi 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnInRh2.\nThe XRD pattern shows main peaks at: 40.6\u00b0(1.0), 40.9\u00b0(0.51), 58.3\u00b0(0.08), 59.2\u00b0(0.15), 73.7\u00b0(0.16), 74.3\u00b0(0.32), 87.9\u00b0(0.1), 88.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191398", "output": "3.16 4.41 4.41\n90 90 90\nZn -0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000\nIn -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2Os.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.6), 35.1\u00b0(0.27), 37.2\u00b0(1.0), 43.1\u00b0(0.22), 49.7\u00b0(0.11), 51.7\u00b0(0.52), 62.3\u00b0(0.09), 63.0\u00b0(0.19), 68.5\u00b0(0.23), 74.5\u00b0(0.13), 75.5\u00b0(0.15), 84.2\u00b0(0.15), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193078", "output": "2.95 2.95 7.34\n90 90 120\nB 0.667 0.333 0.052\nB 0.333 0.667 0.948\nB 0.333 0.667 0.552\nB 0.667 0.333 0.448\nOs 0.667 0.333 0.750\nOs 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2AgSbO6.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.8), 23.5\u00b0(0.59), 24.8\u00b0(0.57), 31.8\u00b0(1.0), 32.4\u00b0(0.46), 33.1\u00b0(0.5), 34.5\u00b0(0.73), 40.4\u00b0(0.19), 41.0\u00b0(0.26), 42.8\u00b0(0.25), 48.2\u00b0(0.23), 49.5\u00b0(0.18), 50.9\u00b0(0.15), 53.1\u00b0(0.16), 55.6\u00b0(0.31), 56.5\u00b0(0.26), 59.2\u00b0(0.2), 59.7\u00b0(0.19), 60.8\u00b0(0.18), 61.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49637", "output": "5.49 7.56 5.60\n90 99 90\nMg 0.479 0.750 0.435\nMg 0.521 0.250 0.565\nMg 0.943 0.750 0.977\nMg 0.057 0.250 0.023\nAg 0.500 0.500 -0.000\nAg 0.500 0.000 -0.000\nSb -0.000 0.500 0.500\nSb -0.000 0.000 0.500\nO 0.349 0.559 0.656\nO 0.613 0.750 0.100\nO 0.651 0.059 0.344\nO 0.126 0.250 0.405\nO 0.122 0.927 0.208\nO 0.878 0.073 0.792\nO 0.122 0.573 0.208\nO 0.349 0.941 0.656\nO 0.874 0.750 0.595\nO 0.651 0.441 0.344\nO 0.878 0.427 0.792\nO 0.387 0.250 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVGe.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.05), 25.2\u00b0(0.06), 27.9\u00b0(0.27), 35.5\u00b0(0.29), 37.8\u00b0(0.66), 38.2\u00b0(0.26), 44.0\u00b0(1.0), 46.2\u00b0(0.44), 51.0\u00b0(0.52), 51.8\u00b0(0.05), 59.2\u00b0(0.08), 65.5\u00b0(0.2), 71.2\u00b0(0.22), 71.9\u00b0(0.15), 75.1\u00b0(0.15), 75.7\u00b0(0.06), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190398", "output": "3.58 3.58 7.06\n90 90 90\nGe 0.750 0.750 0.734\nGe 0.250 0.250 0.266\nTi 0.750 0.750 0.362\nTi 0.250 0.250 0.638\nV 0.750 0.250 -0.000\nV 0.250 0.750 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhPt.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.13), 34.5\u00b0(0.09), 40.0\u00b0(1.0), 46.2\u00b0(0.16), 46.6\u00b0(0.35), 67.7\u00b0(0.2), 81.9\u00b0(0.27), 86.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189677", "output": "2.76 2.76 7.85\n90 90 90\nRh -0.000 0.000 0.491\nRh 0.500 0.500 0.259\nPt -0.000 0.000 0.008\nPt 0.500 0.500 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2Se3.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.43), 26.5\u00b0(0.07), 30.4\u00b0(0.36), 33.3\u00b0(0.1), 36.6\u00b0(1.0), 45.8\u00b0(0.42), 54.1\u00b0(0.3), 56.0\u00b0(0.05), 67.1\u00b0(0.16), 73.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101688", "output": "3.39 3.39 13.44\n90 90 120\nTe 0.000 0.000 0.120\nMo 0.000 0.000 0.745\nMo 0.667 0.333 0.261\nSe 0.667 0.333 0.868\nSe 0.667 0.333 0.622\nSe 0.000 0.000 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMnO2.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.31), 15.3\u00b0(0.11), 21.5\u00b0(1.0), 23.9\u00b0(0.14), 24.3\u00b0(0.3), 28.7\u00b0(0.14), 30.3\u00b0(0.21), 30.9\u00b0(0.23), 31.5\u00b0(0.26), 32.6\u00b0(0.28), 34.5\u00b0(0.61), 35.2\u00b0(0.38), 38.9\u00b0(0.16), 40.7\u00b0(0.32), 45.1\u00b0(0.13), 48.9\u00b0(0.21), 49.8\u00b0(0.18), 55.5\u00b0(0.15), 56.9\u00b0(0.14), 57.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9272", "output": "3.19 8.39 8.30\n90 84 79\nMg 0.707 0.936 0.733\nMg 0.318 0.084 0.239\nMg 0.130 0.282 0.871\nMg 0.894 0.738 0.101\nMn 0.159 0.776 0.407\nMn 0.493 0.624 0.755\nMn 0.532 0.396 0.217\nMn 0.865 0.244 0.565\nO 0.407 0.247 0.412\nO 0.421 0.635 0.200\nO 0.604 0.385 0.772\nO 0.617 0.773 0.560\nO 0.887 0.940 0.234\nO 0.910 0.745 0.868\nO 0.137 0.080 0.738\nO 0.114 0.275 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Fe3CoO8.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.87), 21.8\u00b0(0.81), 22.2\u00b0(1.0), 23.0\u00b0(0.84), 28.4\u00b0(0.27), 32.7\u00b0(0.46), 33.1\u00b0(0.55), 35.7\u00b0(0.81), 36.4\u00b0(0.14), 36.8\u00b0(0.24), 37.3\u00b0(0.23), 38.0\u00b0(0.58), 42.6\u00b0(0.15), 46.1\u00b0(0.15), 58.5\u00b0(0.27), 58.9\u00b0(0.29), 59.5\u00b0(0.27), 65.2\u00b0(0.14), 66.3\u00b0(0.19), 71.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139811", "output": "5.04 5.38 6.32\n90 87 90\nLi 0.008 0.075 0.621\nLi 0.489 0.424 0.125\nLi 0.002 0.588 0.879\nLi 0.490 0.914 0.370\nFe 0.004 0.087 0.121\nFe 0.509 0.420 0.626\nFe 0.985 0.576 0.379\nCo 0.507 0.921 0.867\nO 0.369 0.077 0.114\nO 0.398 0.092 0.631\nO 0.880 0.418 0.141\nO 0.887 0.420 0.622\nO 0.344 0.569 0.396\nO 0.394 0.592 0.866\nO 0.887 0.897 0.359\nO 0.875 0.930 0.885"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV3O2F6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.25), 19.9\u00b0(0.83), 26.5\u00b0(0.36), 30.3\u00b0(0.08), 35.1\u00b0(0.14), 40.6\u00b0(1.0), 54.5\u00b0(0.57), 62.9\u00b0(0.29), 66.7\u00b0(0.15), 73.6\u00b0(0.13), 77.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144752", "output": "5.91 5.91 4.47\n90 90 120\nLi 0.000 0.000 0.500\nV 1.000 0.500 -0.000\nV 0.500 0.500 0.000\nV 0.500 -0.000 0.000\nO 0.333 0.667 0.799\nO 0.666 0.333 0.201\nF 0.167 0.833 0.244\nF 0.167 0.334 0.244\nF 0.334 0.167 0.756\nF 0.666 0.833 0.244\nF 0.833 0.666 0.756\nF 0.833 0.167 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaInO3.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 42.4\u00b0(0.29), 52.5\u00b0(0.38), 61.5\u00b0(0.18), 69.7\u00b0(0.17), 77.5\u00b0(0.06), 85.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99598", "output": "4.27 4.27 4.27\n90 90 90\nBa 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTiBe2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.21), 29.1\u00b0(0.75), 41.6\u00b0(1.0), 49.3\u00b0(0.09), 51.6\u00b0(0.19), 60.4\u00b0(0.15), 68.4\u00b0(0.21), 76.0\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73473", "output": "4.34 4.34 4.34\n119 119 90\nNa 0.250 0.750 0.500\nTi 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiSmCl6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.94), 17.2\u00b0(0.68), 24.4\u00b0(0.74), 28.7\u00b0(0.79), 30.0\u00b0(0.23), 34.8\u00b0(1.0), 39.0\u00b0(0.11), 42.9\u00b0(0.06), 50.0\u00b0(0.68), 62.3\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99681", "output": "7.30 7.30 7.30\n60 60 59\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nCl 0.742 0.258 0.258\nCl 0.258 0.258 0.742\nCl 0.258 0.742 0.742\nCl 0.258 0.742 0.258\nCl 0.742 0.258 0.742\nCl 0.742 0.742 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InFeO3.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.24), 30.0\u00b0(0.46), 30.9\u00b0(0.36), 31.8\u00b0(0.37), 34.5\u00b0(1.0), 43.6\u00b0(0.46), 49.5\u00b0(0.09), 55.0\u00b0(0.42), 63.9\u00b0(0.33), 66.5\u00b0(0.15), 72.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12626", "output": "3.34 3.34 11.93\n90 90 120\nIn 0.000 0.000 0.500\nIn 0.000 0.000 0.000\nFe 0.333 0.667 0.750\nFe 0.667 0.333 0.250\nO 0.000 0.000 0.750\nO 0.000 0.000 0.250\nO 0.667 0.333 0.411\nO 0.333 0.667 0.911\nO 0.667 0.333 0.089\nO 0.333 0.667 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbP2Pd2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.25), 34.8\u00b0(0.28), 35.8\u00b0(1.0), 36.2\u00b0(0.18), 44.0\u00b0(0.38), 51.1\u00b0(0.12), 58.2\u00b0(0.17), 63.9\u00b0(0.12), 64.9\u00b0(0.14), 75.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102628", "output": "5.75 5.75 5.75\n138 138 60\nTb 0.000 0.000 0.000\nP 0.389 0.389 -0.000\nP 0.611 0.611 -0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Zr.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.08), 29.1\u00b0(1.0), 33.8\u00b0(0.47), 48.5\u00b0(0.38), 57.6\u00b0(0.43), 60.4\u00b0(0.13), 71.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110741", "output": "6.50 6.50 6.50\n131 131 70\nAc 0.750 0.250 0.500\nAc 0.250 0.750 0.500\nAc 0.500 0.500 0.000\nZr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSe2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 29.7\u00b0(0.14), 30.5\u00b0(0.41), 31.5\u00b0(0.08), 32.8\u00b0(0.35), 34.5\u00b0(0.29), 52.7\u00b0(0.4), 54.7\u00b0(0.18), 62.1\u00b0(0.05), 63.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29895", "output": "3.47 3.47 25.84\n90 90 120\nTa 0.667 0.333 0.251\nTa 0.667 0.333 0.749\nTa 0.333 0.667 0.000\nTa 0.667 0.333 0.500\nSe 0.000 0.000 0.316\nSe 0.000 0.000 0.684\nSe 0.333 0.667 0.435\nSe 0.333 0.667 0.565\nSe 0.000 0.000 0.186\nSe 0.667 0.333 0.935\nSe 0.000 0.000 0.814\nSe 0.667 0.333 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2MnGe.\nThe XRD pattern shows main peaks at: 39.8\u00b0(1.0), 57.5\u00b0(0.16), 72.2\u00b0(0.32), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37104", "output": "4.53 4.53 4.53\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSn2Br5.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.21), 28.8\u00b0(0.14), 30.1\u00b0(1.0), 33.7\u00b0(0.42), 37.1\u00b0(0.05), 39.2\u00b0(0.22), 45.8\u00b0(0.07), 48.5\u00b0(0.2), 50.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56905", "output": "8.40 8.40 9.38\n116 116 90\nRb 0.250 0.250 0.500\nRb 0.750 0.750 0.500\nSn 0.326 0.174 -0.000\nSn 0.826 0.326 0.000\nSn 0.674 0.826 0.000\nSn 0.174 0.674 -0.000\nBr 0.294 0.479 0.273\nBr 0.794 0.294 0.273\nBr 0.706 0.521 0.727\nBr 0.979 0.794 0.273\nBr 0.479 0.979 0.273\nBr 0.206 0.706 0.727\nBr 0.021 0.206 0.727\nBr 0.000 0.000 0.000\nBr 0.521 0.021 0.727\nBr 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMn12.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.08), 30.6\u00b0(0.08), 31.1\u00b0(0.43), 34.3\u00b0(0.14), 38.1\u00b0(0.41), 39.5\u00b0(0.16), 43.8\u00b0(0.58), 44.2\u00b0(1.0), 45.4\u00b0(0.69), 46.6\u00b0(0.09), 49.3\u00b0(0.09), 50.8\u00b0(0.18), 53.3\u00b0(0.08), 64.0\u00b0(0.1), 64.9\u00b0(0.12), 65.8\u00b0(0.09), 74.9\u00b0(0.17), 79.6\u00b0(0.12), 80.7\u00b0(0.16), 81.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39634", "output": "6.28 6.28 6.28\n97 97 137\nTb 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nMn 0.000 0.000 0.500\nMn 0.500 1.000 -0.000\nMn 1.000 0.500 0.000\nMn 0.000 0.365 0.365\nMn 0.000 0.635 0.635\nMn 0.635 -0.000 0.635\nMn 0.365 -0.000 0.365\nMn 0.500 0.273 0.773\nMn 0.500 0.727 0.227\nMn 0.727 0.500 0.227\nMn 0.273 0.500 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Mn3Sb8.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.28), 28.5\u00b0(0.06), 29.7\u00b0(0.26), 33.3\u00b0(1.0), 40.7\u00b0(0.5), 49.1\u00b0(0.1), 58.9\u00b0(0.16), 67.4\u00b0(0.05), 69.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176479", "output": "4.43 4.43 21.04\n90 90 90\nLa 0.750 0.750 0.364\nLa 0.750 0.750 0.880\nLa 0.250 0.250 0.120\nLa 0.250 0.250 0.636\nMn 0.750 0.250 0.500\nMn 0.250 0.750 -0.000\nMn 0.250 0.750 0.500\nSb 0.750 0.250 0.243\nSb 0.750 0.250 0.757\nSb 0.250 0.750 0.242\nSb 0.250 0.750 0.758\nSb 0.750 0.750 0.067\nSb 0.750 0.750 0.579\nSb 0.250 0.250 0.421\nSb 0.250 0.250 0.933"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbV.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.13), 40.3\u00b0(1.0), 58.3\u00b0(0.15), 73.3\u00b0(0.32), 87.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122955", "output": "3.16 3.16 3.16\n90 90 90\nNb 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNi2B2C.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.62), 36.0\u00b0(0.31), 36.8\u00b0(0.39), 39.8\u00b0(1.0), 50.8\u00b0(0.27), 52.5\u00b0(0.12), 63.8\u00b0(0.21), 67.3\u00b0(0.22), 74.7\u00b0(0.08), 85.8\u00b0(0.1), 88.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15679", "output": "3.59 3.59 5.60\n108 108 90\nYb 0.000 0.000 0.000\nNi 0.250 0.750 0.500\nNi 0.750 0.250 0.500\nB 0.354 0.354 0.708\nB 0.646 0.646 0.292\nC 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiNiO4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 35.8\u00b0(0.27), 36.3\u00b0(0.13), 37.4\u00b0(0.1), 43.4\u00b0(0.56), 44.0\u00b0(0.27), 47.6\u00b0(0.11), 57.3\u00b0(0.12), 63.1\u00b0(0.16), 63.9\u00b0(0.15), 79.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117083", "output": "2.96 9.68 5.10\n78 89 89\nLi 0.000 0.500 0.500\nLi 0.000 0.000 0.000\nLi 0.500 0.750 0.250\nLi 0.500 0.250 0.750\nTi 0.000 0.750 0.750\nTi 0.000 0.250 0.250\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nO 0.000 0.128 0.604\nO 0.000 0.628 0.104\nO 1.000 0.872 0.396\nO 1.000 0.372 0.896\nO 0.500 0.864 0.870\nO 0.500 0.364 0.370\nO 0.500 0.136 0.130\nO 0.500 0.636 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TiVS6.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.56), 26.3\u00b0(0.61), 30.5\u00b0(0.08), 31.7\u00b0(0.2), 34.4\u00b0(1.0), 35.3\u00b0(0.25), 43.9\u00b0(0.19), 44.5\u00b0(0.33), 46.4\u00b0(0.13), 54.1\u00b0(0.25), 58.2\u00b0(0.21), 64.1\u00b0(0.14), 65.8\u00b0(0.15), 83.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108805", "output": "6.78 6.78 5.65\n90 90 120\nBa 0.333 0.667 0.752\nBa 0.667 0.333 0.248\nTi 0.000 0.000 0.500\nV 0.000 0.000 0.000\nS 0.166 0.834 0.244\nS 0.166 0.333 0.244\nS 0.667 0.834 0.244\nS 0.834 0.166 0.756\nS 0.834 0.667 0.756\nS 0.333 0.166 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSi2Pd2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.2), 24.0\u00b0(0.07), 34.6\u00b0(0.17), 34.9\u00b0(0.17), 36.5\u00b0(1.0), 45.7\u00b0(0.35), 48.0\u00b0(0.14), 49.2\u00b0(0.05), 50.0\u00b0(0.08), 58.8\u00b0(0.17), 63.7\u00b0(0.14), 66.6\u00b0(0.1), 70.1\u00b0(0.05), 77.5\u00b0(0.07), 78.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156101", "output": "5.85 5.85 5.85\n140 140 57\nZr 0.000 0.000 0.000\nSi 0.389 0.389 -0.000\nSi 0.611 0.611 0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgO.\nThe XRD pattern shows main peaks at: 31.9\u00b0(1.0), 38.7\u00b0(0.12), 39.6\u00b0(0.1), 51.2\u00b0(0.1), 51.9\u00b0(0.16), 56.6\u00b0(0.13), 57.0\u00b0(0.15), 65.8\u00b0(0.1), 67.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79214", "output": "3.25 3.25 5.59\n89 89 88\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.001 0.499 0.250\nO 0.999 0.501 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAgO2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.23), 28.8\u00b0(0.69), 35.3\u00b0(1.0), 36.3\u00b0(0.5), 40.1\u00b0(0.3), 42.8\u00b0(0.47), 43.8\u00b0(0.08), 49.3\u00b0(0.57), 53.1\u00b0(0.18), 59.7\u00b0(0.07), 62.6\u00b0(0.33), 66.2\u00b0(0.15), 70.4\u00b0(0.26), 73.9\u00b0(0.1), 76.2\u00b0(0.09), 78.8\u00b0(0.05), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78870", "output": "2.97 2.97 6.43\n76 76 60\nCr 0.002 0.002 0.995\nAg 0.839 0.839 0.482\nO 0.721 0.721 0.836\nO 0.279 0.279 0.163"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlF.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.13), 25.6\u00b0(0.11), 29.4\u00b0(1.0), 38.8\u00b0(0.08), 39.4\u00b0(0.14), 42.1\u00b0(0.35), 49.4\u00b0(0.16), 49.9\u00b0(0.08), 52.5\u00b0(0.05), 58.5\u00b0(0.09), 61.3\u00b0(0.12), 69.2\u00b0(0.13), 75.0\u00b0(0.06), 82.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139138", "output": "3.04 3.04 6.97\n90 90 90\nNa 0.000 0.000 -0.040\nAl 0.000 0.000 0.402\nF 0.000 0.000 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiPb2O6.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.47), 30.8\u00b0(1.0), 31.0\u00b0(0.98), 38.2\u00b0(0.27), 44.3\u00b0(0.5), 49.7\u00b0(0.18), 54.6\u00b0(0.19), 55.1\u00b0(0.46), 64.1\u00b0(0.12), 64.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101440", "output": "5.81 5.81 5.81\n59 59 59\nZr 0.012 0.012 0.012\nTi 0.513 0.513 0.513\nPb 0.778 0.778 0.778\nPb 0.280 0.280 0.280\nO 0.745 0.745 0.245\nO 0.260 0.260 0.730\nO 0.245 0.745 0.745\nO 0.730 0.260 0.260\nO 0.745 0.245 0.745\nO 0.260 0.730 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.32), 21.8\u00b0(0.13), 28.9\u00b0(0.08), 32.9\u00b0(0.25), 34.0\u00b0(0.08), 35.6\u00b0(0.31), 37.6\u00b0(1.0), 39.8\u00b0(0.05), 49.3\u00b0(0.16), 58.8\u00b0(0.14), 65.2\u00b0(0.2), 70.7\u00b0(0.17), 71.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39228", "output": "3.15 8.30 5.04\n90 90 79\nLi 0.333 0.335 0.000\nLi 0.112 0.776 0.500\nMg 0.000 -0.001 0.000\nMg 0.667 0.666 0.000\nMg 0.444 0.112 0.500\nMg 0.777 0.445 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZn2Ge2.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.09), 31.9\u00b0(0.5), 35.0\u00b0(1.0), 44.3\u00b0(0.29), 44.9\u00b0(0.59), 56.1\u00b0(0.2), 57.1\u00b0(0.08), 63.4\u00b0(0.07), 65.3\u00b0(0.29), 76.4\u00b0(0.19), 81.1\u00b0(0.14), 82.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158094", "output": "6.52 6.52 6.52\n143 143 51\nY 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nGe 0.390 0.390 0.000\nGe 0.610 0.610 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCdNi4.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.11), 36.5\u00b0(0.58), 43.1\u00b0(1.0), 45.1\u00b0(0.18), 65.7\u00b0(0.2), 70.3\u00b0(0.29), 77.6\u00b0(0.22), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93798", "output": "4.92 4.92 4.92\n60 60 60\nLu 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nNi 0.877 0.374 0.374\nNi 0.374 0.877 0.374\nNi 0.374 0.374 0.877\nNi 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeBO4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.06), 23.1\u00b0(1.0), 25.7\u00b0(0.22), 28.8\u00b0(0.18), 29.4\u00b0(0.1), 34.6\u00b0(0.39), 36.0\u00b0(0.44), 39.0\u00b0(0.16), 43.7\u00b0(0.16), 47.1\u00b0(0.1), 48.5\u00b0(0.11), 50.2\u00b0(0.25), 52.8\u00b0(0.06), 59.9\u00b0(0.07), 61.0\u00b0(0.08), 62.3\u00b0(0.06), 63.7\u00b0(0.21), 72.9\u00b0(0.06), 74.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46189", "output": "5.00 5.00 6.07\n90 90 92\nLi 0.307 0.693 0.500\nLi 0.175 0.175 0.750\nLi 0.825 0.825 0.250\nLi 0.693 0.307 0.000\nFe 0.318 0.682 0.000\nFe 0.682 0.318 0.500\nB 0.180 0.180 0.250\nB 0.820 0.820 0.750\nO 0.218 0.884 0.244\nO 0.116 0.782 0.756\nO 0.295 0.304 0.047\nO 0.696 0.705 0.953\nO 0.705 0.696 0.547\nO 0.304 0.295 0.453\nO 0.884 0.218 0.256\nO 0.782 0.116 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbGa3.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.22), 28.3\u00b0(0.09), 32.8\u00b0(0.23), 38.5\u00b0(1.0), 39.9\u00b0(0.22), 43.8\u00b0(0.07), 52.5\u00b0(0.12), 58.5\u00b0(0.16), 60.7\u00b0(0.05), 64.8\u00b0(0.06), 71.5\u00b0(0.16), 72.2\u00b0(0.12), 73.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169364", "output": "6.31 6.31 4.52\n90 90 120\nTb 0.333 0.667 0.750\nTb 0.667 0.333 0.250\nGa 0.148 0.296 0.250\nGa 0.704 0.852 0.250\nGa 0.148 0.852 0.250\nGa 0.852 0.704 0.750\nGa 0.296 0.148 0.750\nGa 0.852 0.148 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2TcNi.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.14), 38.2\u00b0(1.0), 55.1\u00b0(0.18), 62.3\u00b0(0.06), 69.0\u00b0(0.36), 81.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161229", "output": "4.72 4.72 4.72\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nTc 0.750 0.750 0.750\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaN2.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.26), 29.9\u00b0(0.41), 35.4\u00b0(1.0), 47.0\u00b0(0.4), 50.9\u00b0(0.27), 52.6\u00b0(0.3), 59.7\u00b0(0.09), 60.2\u00b0(0.17), 74.9\u00b0(0.07), 76.2\u00b0(0.17), 82.7\u00b0(0.06), 85.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36376", "output": "3.59 3.59 3.92\n117 117 90\nCa 0.000 0.000 0.000\nN 0.605 0.605 0.210\nN 0.395 0.395 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdP.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.74), 30.3\u00b0(1.0), 43.4\u00b0(0.72), 51.4\u00b0(0.37), 53.8\u00b0(0.25), 63.0\u00b0(0.12), 69.4\u00b0(0.07), 71.5\u00b0(0.33), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15072", "output": "4.17 4.17 4.17\n60 60 60\nNd 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSb2Pd.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.13), 26.4\u00b0(0.14), 29.1\u00b0(0.06), 33.1\u00b0(1.0), 35.7\u00b0(0.09), 39.6\u00b0(0.45), 45.8\u00b0(0.09), 48.3\u00b0(0.08), 49.6\u00b0(0.12), 52.6\u00b0(0.1), 54.4\u00b0(0.11), 57.2\u00b0(0.13), 65.2\u00b0(0.11), 67.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150085", "output": "4.55 4.55 10.05\n90 90 90\nLa 0.250 0.250 0.254\nLa 0.750 0.750 0.746\nSb 0.250 0.750 0.000\nSb 0.750 0.250 0.000\nSb 0.250 0.250 0.650\nSb 0.750 0.750 0.350\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuCl3.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.64), 14.4\u00b0(0.64), 16.9\u00b0(0.32), 18.9\u00b0(0.16), 23.8\u00b0(0.31), 25.7\u00b0(0.32), 27.0\u00b0(0.46), 27.3\u00b0(0.36), 31.6\u00b0(1.0), 34.3\u00b0(0.19), 35.3\u00b0(0.26), 36.1\u00b0(0.15), 37.3\u00b0(0.25), 38.4\u00b0(0.33), 39.7\u00b0(0.18), 43.6\u00b0(0.15), 46.3\u00b0(0.53), 49.4\u00b0(0.25), 52.3\u00b0(0.13), 60.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97511", "output": "3.97 10.41 12.30\n90 90 77\nK 0.509 0.491 0.167\nK 0.491 0.009 0.667\nK 0.491 0.509 0.833\nK 0.509 -0.009 0.333\nCu 0.777 0.363 0.552\nCu 0.777 0.863 0.948\nCu 0.223 0.137 0.052\nCu 0.223 0.637 0.448\nCl 0.634 0.587 0.587\nCl -0.114 0.178 0.203\nCl 0.896 0.650 -0.003\nCl 0.366 0.913 0.087\nCl 0.114 0.822 0.797\nCl 0.366 0.413 0.413\nCl 0.896 0.150 0.503\nCl 0.114 0.322 0.703\nCl -0.114 0.678 0.297\nCl 0.634 0.087 0.913\nCl 0.104 0.850 0.497\nCl 0.104 0.350 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3CoN.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.11), 32.5\u00b0(1.0), 37.7\u00b0(0.64), 54.3\u00b0(0.44), 64.7\u00b0(0.39), 68.0\u00b0(0.13), 80.4\u00b0(0.06), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183670", "output": "4.78 4.78 4.78\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nCa 0.500 0.500 0.000\nCo 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Hf2O5.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.81), 27.4\u00b0(1.0), 35.1\u00b0(0.62), 43.6\u00b0(0.17), 48.6\u00b0(0.18), 52.4\u00b0(0.28), 53.7\u00b0(0.17), 56.5\u00b0(0.12), 61.3\u00b0(0.08), 67.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139829", "output": "5.58 5.58 7.53\n70 70 70\nLi 0.787 0.184 0.459\nLi 0.184 0.787 0.959\nLi 0.816 0.213 0.041\nLi 0.213 0.816 0.541\nHf 0.223 0.281 0.620\nHf 0.281 0.223 0.120\nHf 0.719 0.777 0.880\nHf 0.777 0.719 0.380\nO 0.367 0.077 0.869\nO 0.500 0.500 0.000\nO 0.027 0.973 0.250\nO 0.500 0.500 0.500\nO -0.000 0.500 -0.000\nO 0.633 0.923 0.131\nO 0.923 0.633 0.631\nO 0.077 0.367 0.369\nO 0.973 0.027 0.750\nO 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrI2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.12), 26.1\u00b0(0.23), 26.7\u00b0(0.21), 28.6\u00b0(1.0), 32.3\u00b0(0.4), 37.0\u00b0(0.11), 42.4\u00b0(0.2), 44.4\u00b0(0.38), 52.6\u00b0(0.18), 53.6\u00b0(0.17), 56.0\u00b0(0.08), 63.1\u00b0(0.06), 72.1\u00b0(0.14), 74.1\u00b0(0.07), 80.3\u00b0(0.05), 81.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104834", "output": "4.08 4.08 13.35\n90 90 120\nCr 0.667 0.333 0.621\nCr 0.333 0.667 0.121\nI 0.000 0.000 0.498\nI 0.000 0.000 -0.002\nI 0.333 0.667 0.742\nI 0.667 0.333 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiC6.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 41.8\u00b0(0.1), 49.1\u00b0(0.22), 50.3\u00b0(0.11), 76.3\u00b0(0.07), 81.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35959", "output": "4.32 4.32 3.63\n90 90 120\nLi 0.000 0.000 0.000\nC 0.000 0.334 0.500\nC 0.334 0.000 0.500\nC 0.666 0.666 0.500\nC -0.000 0.666 0.500\nC 0.666 -0.000 0.500\nC 0.334 0.334 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiO2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.46), 25.4\u00b0(0.41), 30.5\u00b0(1.0), 33.5\u00b0(0.25), 36.3\u00b0(0.61), 40.1\u00b0(0.2), 42.6\u00b0(0.34), 50.2\u00b0(0.32), 52.2\u00b0(0.18), 55.2\u00b0(0.09), 58.1\u00b0(0.21), 59.0\u00b0(0.08), 61.7\u00b0(0.28), 63.5\u00b0(0.16), 69.6\u00b0(0.16), 77.0\u00b0(0.06), 81.9\u00b0(0.25), 85.1\u00b0(0.06), 86.7\u00b0(0.07), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179587", "output": "3.50 3.50 5.34\n90 90 90\nBa -0.000 0.000 0.303\nSi 0.500 0.500 0.794\nO 0.000 0.000 0.800\nO 0.500 0.500 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.54), 36.8\u00b0(1.0), 43.5\u00b0(0.26), 53.0\u00b0(0.16), 58.2\u00b0(0.07), 66.3\u00b0(0.27), 78.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111116", "output": "4.88 4.88 11.96\n90 90 119\nCe 0.667 -0.000 0.000\nCe 0.333 0.333 0.333\nCe 0.000 0.667 0.667\nSe 0.333 0.333 0.083\nSe -0.000 0.667 0.417\nSe 0.667 0.000 0.750\nSe 0.000 0.667 0.917\nSe 0.333 0.333 0.583\nSe 0.667 -0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbIn5S8.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.68), 19.4\u00b0(0.9), 23.4\u00b0(1.0), 24.2\u00b0(0.37), 26.9\u00b0(0.69), 27.6\u00b0(0.91), 28.2\u00b0(0.25), 29.7\u00b0(0.88), 31.1\u00b0(0.99), 31.5\u00b0(0.5), 36.0\u00b0(0.95), 36.9\u00b0(0.26), 37.8\u00b0(0.64), 38.2\u00b0(0.29), 41.8\u00b0(0.25), 43.9\u00b0(0.27), 46.4\u00b0(0.92), 48.7\u00b0(0.76), 51.1\u00b0(0.28), 54.8\u00b0(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12347", "output": "3.91 9.34 9.79\n101 101 90\nRb 0.500 0.500 -0.000\nIn 0.712 0.339 0.424\nIn 0.647 0.914 0.293\nIn 0.353 0.086 0.707\nIn 0.288 0.661 0.576\nIn 0.000 0.000 0.000\nS 0.836 0.520 0.672\nS 0.928 0.212 0.856\nS 0.072 0.788 0.144\nS 0.584 0.129 0.168\nS 0.416 0.871 0.832\nS 0.764 0.847 0.528\nS 0.236 0.153 0.472\nS 0.164 0.480 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe6O11F.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.98), 29.2\u00b0(0.9), 37.6\u00b0(1.0), 41.3\u00b0(0.11), 43.0\u00b0(0.12), 43.3\u00b0(0.11), 56.9\u00b0(0.4), 57.5\u00b0(0.41), 59.5\u00b0(0.15), 60.6\u00b0(0.14), 65.2\u00b0(0.15), 72.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42728", "output": "4.37 5.20 7.19\n86 89 89\nFe 0.524 0.847 0.672\nFe 0.494 0.497 0.998\nFe 0.496 0.165 0.331\nFe 0.990 0.322 0.668\nFe 0.984 0.663 0.323\nFe 0.005 0.003 0.006\nO 0.191 0.964 0.233\nO 0.310 0.797 0.898\nO 0.305 0.469 0.234\nO 0.309 0.132 0.568\nO 0.693 0.867 0.435\nO 0.806 0.701 0.100\nO 0.690 0.201 0.100\nO 0.193 0.296 0.901\nO 0.812 0.040 0.771\nO 0.807 0.363 0.432\nO 0.697 0.538 0.765\nF 0.194 0.634 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc4BeTc.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.3), 23.1\u00b0(0.25), 32.9\u00b0(0.28), 38.8\u00b0(1.0), 40.6\u00b0(0.37), 51.8\u00b0(0.05), 53.2\u00b0(0.11), 58.8\u00b0(0.1), 62.7\u00b0(0.28), 69.0\u00b0(0.19), 73.9\u00b0(0.05), 82.1\u00b0(0.1), 83.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74501", "output": "5.44 5.44 5.44\n60 60 60\nSc 0.130 0.623 0.623\nSc 0.623 0.623 0.623\nSc 0.623 0.130 0.623\nSc 0.623 0.623 0.130\nBe 0.000 0.000 0.000\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AgSbF6.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.56), 27.7\u00b0(1.0), 39.6\u00b0(0.44), 44.5\u00b0(0.26), 49.0\u00b0(0.39), 57.2\u00b0(0.27), 71.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107608", "output": "6.44 6.44 6.44\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nAg 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nF 0.739 0.739 0.261\nF 0.739 0.261 0.261\nF 0.261 0.261 0.739\nF 0.739 0.261 0.739\nF 0.261 0.739 0.261\nF 0.261 0.739 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2YBi3O8.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.06), 20.3\u00b0(0.11), 28.3\u00b0(1.0), 28.8\u00b0(0.48), 38.9\u00b0(0.05), 41.2\u00b0(0.28), 50.7\u00b0(0.41), 59.7\u00b0(0.09), 67.6\u00b0(0.09), 82.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9339", "output": "4.38 4.38 13.64\n90 90 90\nBa 0.500 0.500 0.856\nBa 0.500 0.500 0.144\nY 0.500 0.500 0.500\nBi 0.000 0.000 0.655\nBi 0.000 0.000 0.000\nBi 0.000 0.000 0.345\nO 0.500 0.000 0.598\nO 0.000 0.500 0.598\nO 0.000 0.500 0.000\nO 0.000 0.000 0.822\nO 0.500 0.000 0.402\nO 0.000 0.500 0.402\nO 0.000 0.000 0.178\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Sn3As.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.14), 35.0\u00b0(0.93), 35.9\u00b0(0.7), 36.6\u00b0(1.0), 46.1\u00b0(0.28), 52.1\u00b0(0.22), 55.5\u00b0(0.09), 56.5\u00b0(0.23), 62.2\u00b0(0.11), 64.8\u00b0(0.2), 70.1\u00b0(0.1), 74.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117137", "output": "8.68 8.68 5.97\n90 90 120\nZr 0.667 0.333 0.000\nZr 0.000 0.738 0.250\nZr 0.262 0.262 0.250\nZr -0.000 0.262 0.750\nZr 0.262 -0.000 0.750\nZr 0.738 0.000 0.250\nZr 0.667 0.333 0.500\nZr 0.333 0.667 0.500\nZr 0.333 0.667 0.000\nZr 0.738 0.738 0.750\nSn 0.395 0.395 0.750\nSn 0.605 0.000 0.750\nSn 0.000 0.605 0.750\nSn 0.605 0.605 0.250\nSn 0.395 -0.000 0.250\nSn -0.000 0.395 0.250\nAs 0.000 0.000 0.000\nAs 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlRh2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.32), 40.5\u00b0(1.0), 47.9\u00b0(0.16), 58.6\u00b0(0.16), 64.5\u00b0(0.07), 73.7\u00b0(0.34), 79.0\u00b0(0.05), 87.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41056", "output": "4.45 4.45 4.45\n60 60 59\nHf 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nRh 0.000 1.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCd2Cl.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.12), 21.0\u00b0(0.13), 24.4\u00b0(0.14), 24.8\u00b0(0.45), 29.9\u00b0(1.0), 32.7\u00b0(0.74), 39.2\u00b0(0.52), 42.8\u00b0(0.36), 50.1\u00b0(0.25), 54.9\u00b0(0.34), 55.6\u00b0(0.29), 62.1\u00b0(0.12), 67.9\u00b0(0.09), 70.4\u00b0(0.15), 72.0\u00b0(0.07), 72.6\u00b0(0.26), 76.0\u00b0(0.13), 87.5\u00b0(0.09), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65778", "output": "4.23 4.23 7.18\n90 90 90\nBa 0.500 0.500 0.689\nCd 0.000 0.000 0.064\nCd 0.500 0.500 0.179\nCl 0.000 0.000 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoMn6Sn6.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.06), 30.0\u00b0(0.11), 32.9\u00b0(1.0), 35.7\u00b0(0.4), 38.2\u00b0(0.27), 38.7\u00b0(0.8), 40.4\u00b0(0.23), 43.4\u00b0(0.45), 45.1\u00b0(0.24), 49.3\u00b0(0.17), 53.0\u00b0(0.15), 58.8\u00b0(0.19), 60.6\u00b0(0.18), 62.7\u00b0(0.2), 69.0\u00b0(0.29), 80.2\u00b0(0.09), 83.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153319", "output": "5.44 5.44 8.94\n90 90 120\nHo 0.000 0.000 0.000\nMn 0.000 0.500 0.248\nMn 0.500 0.500 0.248\nMn 0.500 0.000 0.248\nMn 0.500 0.500 0.752\nMn 0.000 0.500 0.752\nMn 0.500 0.000 0.752\nSn 0.667 0.333 0.000\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.500\nSn 0.333 0.667 0.500\nSn 0.000 0.000 0.332\nSn 0.000 0.000 0.668"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfB2Rh3.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.08), 35.0\u00b0(0.79), 38.9\u00b0(1.0), 44.9\u00b0(0.46), 49.3\u00b0(0.09), 60.2\u00b0(0.1), 60.9\u00b0(0.34), 68.0\u00b0(0.14), 70.5\u00b0(0.18), 74.0\u00b0(0.28), 81.2\u00b0(0.15), 83.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185811", "output": "5.35 5.35 3.07\n90 90 119\nHf 0.000 -0.000 0.000\nB 0.667 0.333 0.000\nB 0.333 0.667 -0.000\nRh 0.500 0.500 0.500\nRh 1.000 0.500 0.500\nRh 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4V3O4F8.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.94), 15.9\u00b0(0.15), 19.6\u00b0(1.0), 24.3\u00b0(0.57), 26.0\u00b0(0.58), 30.1\u00b0(0.57), 30.9\u00b0(0.52), 32.0\u00b0(0.22), 33.0\u00b0(0.49), 35.0\u00b0(0.23), 39.2\u00b0(0.32), 39.7\u00b0(0.16), 41.8\u00b0(0.19), 43.3\u00b0(0.25), 48.7\u00b0(0.21), 49.8\u00b0(0.14), 51.7\u00b0(0.15), 54.0\u00b0(0.26), 55.7\u00b0(0.35), 58.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144492", "output": "5.54 5.68 6.47\n97 99 95\nLi 0.878 0.685 0.468\nLi 0.691 0.397 0.837\nLi 0.405 0.877 0.671\nLi 0.167 0.386 0.614\nV 0.598 0.143 0.330\nV 0.306 0.588 0.124\nV 0.009 0.012 0.001\nO 0.126 0.298 0.989\nO 0.329 0.934 0.138\nO 0.865 0.074 0.234\nO 0.544 0.417 0.215\nF 0.415 0.588 0.840\nF 0.932 0.663 0.009\nF 0.822 0.374 0.579\nF 0.613 0.846 0.460\nF 0.372 0.184 0.532\nF 0.685 0.054 0.854\nF 0.171 0.592 0.385\nF 0.071 0.887 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaFeP.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.21), 31.9\u00b0(1.0), 36.1\u00b0(0.17), 45.2\u00b0(0.1), 46.2\u00b0(0.28), 57.2\u00b0(0.18), 60.0\u00b0(0.24), 62.3\u00b0(0.14), 76.5\u00b0(0.16), 81.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182441", "output": "3.93 3.93 4.97\n90 90 120\nBa -0.000 0.000 0.000\nFe 0.333 0.667 0.500\nP 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSbTe.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.24), 31.6\u00b0(1.0), 33.4\u00b0(0.17), 43.3\u00b0(0.15), 47.3\u00b0(0.24), 58.0\u00b0(0.18), 58.7\u00b0(0.15), 59.2\u00b0(0.2), 78.0\u00b0(0.16), 78.5\u00b0(0.06), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68316", "output": "3.84 3.84 5.36\n90 90 119\nBe 0.000 0.000 0.978\nSb 0.333 0.667 0.275\nTe 0.667 0.333 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSeN.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.08), 28.1\u00b0(0.41), 34.7\u00b0(0.66), 37.4\u00b0(1.0), 45.1\u00b0(0.13), 49.9\u00b0(0.28), 56.0\u00b0(0.1), 58.3\u00b0(0.14), 63.6\u00b0(0.1), 64.0\u00b0(0.41), 69.1\u00b0(0.07), 73.3\u00b0(0.1), 83.8\u00b0(0.11), 84.9\u00b0(0.1), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106867", "output": "3.65 3.65 6.39\n90 90 90\nTa 0.500 0.000 0.173\nTa 0.000 0.500 0.827\nSe 0.500 0.000 0.622\nSe 0.000 0.500 0.378\nN 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfB2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.48), 32.9\u00b0(0.79), 42.1\u00b0(1.0), 52.2\u00b0(0.1), 58.8\u00b0(0.21), 63.1\u00b0(0.26), 65.1\u00b0(0.23), 69.1\u00b0(0.11), 74.9\u00b0(0.19), 82.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20272", "output": "3.14 3.14 3.50\n90 90 120\nHf 0.000 0.000 0.000\nB 0.333 0.667 0.500\nB 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiH.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.05), 33.7\u00b0(1.0), 41.6\u00b0(0.59), 46.7\u00b0(0.3), 54.5\u00b0(0.05), 58.8\u00b0(0.25), 68.2\u00b0(0.09), 70.8\u00b0(0.17), 78.3\u00b0(0.22), 83.2\u00b0(0.15), 89.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139063", "output": "5.66 5.66 5.66\n151 151 40\nMg -0.062 -0.062 -0.000\nSi 0.664 0.664 0.000\nH 0.398 0.398 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdN.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 35.2\u00b0(0.38), 50.6\u00b0(0.43), 60.1\u00b0(0.4), 63.1\u00b0(0.1), 74.3\u00b0(0.06), 82.4\u00b0(0.15), 85.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36269", "output": "3.61 3.61 3.61\n60 60 60\nCd 0.000 0.000 0.000\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo2N3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.82), 26.4\u00b0(0.86), 33.3\u00b0(0.62), 36.5\u00b0(0.56), 38.1\u00b0(1.0), 41.4\u00b0(0.09), 43.0\u00b0(0.13), 50.2\u00b0(0.26), 54.1\u00b0(0.05), 55.4\u00b0(0.1), 59.7\u00b0(0.4), 66.7\u00b0(0.35), 72.0\u00b0(0.25), 72.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140029", "output": "5.38 5.36 4.93\n90 90 119\nLi -0.000 0.672 0.481\nLi 0.000 0.328 0.981\nCo 0.331 0.331 0.491\nCo 0.669 1.000 0.491\nCo 0.669 0.669 0.991\nCo 0.331 0.000 0.991\nN 0.379 0.337 0.857\nN 0.621 0.958 0.857\nN 0.621 0.663 0.357\nN 0.379 0.042 0.357\nN -0.000 0.706 0.911\nN 0.000 0.294 0.411"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoInPd2.\nThe XRD pattern shows main peaks at: 37.6\u00b0(1.0), 54.3\u00b0(0.18), 67.9\u00b0(0.34), 80.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41705", "output": "4.78 4.78 4.78\n60 60 60\nHo 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2GaSe.\nThe XRD pattern shows main peaks at: 26.5\u00b0(1.0), 34.3\u00b0(0.26), 37.8\u00b0(0.55), 43.8\u00b0(0.77), 51.9\u00b0(0.35), 54.5\u00b0(0.19), 61.5\u00b0(0.18), 65.9\u00b0(0.16), 72.4\u00b0(0.31), 78.4\u00b0(0.1), 80.7\u00b0(0.06), 84.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70355", "output": "3.37 3.37 5.24\n90 90 90\nBe 0.000 0.000 0.786\nBe 0.000 0.000 0.214\nGa 0.500 0.500 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaI4.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.18), 23.3\u00b0(0.28), 24.0\u00b0(0.33), 25.0\u00b0(0.51), 27.3\u00b0(0.93), 28.2\u00b0(1.0), 28.9\u00b0(0.29), 30.0\u00b0(0.68), 30.4\u00b0(0.45), 31.5\u00b0(0.36), 32.3\u00b0(0.39), 32.7\u00b0(0.19), 33.7\u00b0(0.41), 34.6\u00b0(0.65), 37.4\u00b0(0.39), 40.8\u00b0(0.21), 41.9\u00b0(0.17), 48.5\u00b0(0.15), 49.8\u00b0(0.17), 55.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119555", "output": "8.95 8.95 7.57\n70 70 110\nSr 0.636 0.364 0.750\nSr 0.364 0.636 0.250\nCa 0.002 0.998 0.250\nCa 0.998 0.002 0.750\nI 0.640 0.761 0.730\nI 0.941 0.298 0.411\nI 0.298 0.941 0.911\nI 0.239 0.360 0.770\nI 0.761 0.640 0.230\nI 0.702 0.059 0.089\nI 0.059 0.702 0.589\nI 0.360 0.239 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg6Mo.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.58), 21.5\u00b0(0.19), 25.1\u00b0(0.06), 25.8\u00b0(0.29), 28.3\u00b0(0.36), 33.8\u00b0(1.0), 36.8\u00b0(0.39), 41.3\u00b0(0.1), 43.0\u00b0(0.16), 43.8\u00b0(0.12), 47.1\u00b0(0.22), 47.8\u00b0(0.09), 51.6\u00b0(0.08), 53.0\u00b0(0.11), 57.9\u00b0(0.08), 58.5\u00b0(0.18), 61.8\u00b0(0.06), 64.4\u00b0(0.12), 71.2\u00b0(0.12), 74.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91904", "output": "6.91 9.77 4.13\n90 90 135\nBa 0.250 0.375 0.250\nMg 0.750 0.375 0.250\nMg 0.750 0.875 0.250\nMg 0.250 0.083 0.750\nMg 0.250 0.667 0.750\nMg 0.666 0.083 0.750\nMg 0.834 0.667 0.750\nMo 0.250 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHf.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.33), 29.9\u00b0(0.23), 33.3\u00b0(1.0), 42.3\u00b0(0.2), 53.0\u00b0(0.2), 54.6\u00b0(0.24), 61.7\u00b0(0.25), 64.1\u00b0(0.16), 79.5\u00b0(0.09), 84.8\u00b0(0.1), 86.0\u00b0(0.07), 87.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123729", "output": "3.46 3.46 6.10\n90 90 119\nBa 0.667 0.333 0.250\nHf 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmZn2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.19), 33.8\u00b0(0.1), 35.1\u00b0(1.0), 40.9\u00b0(0.3), 41.2\u00b0(0.4), 53.0\u00b0(0.08), 55.0\u00b0(0.22), 58.7\u00b0(0.07), 67.5\u00b0(0.06), 69.3\u00b0(0.12), 70.7\u00b0(0.11), 71.1\u00b0(0.09), 74.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158741", "output": "4.41 5.58 5.58\n94 113 66\nTm 0.750 0.726 0.226\nTm 0.250 0.274 0.774\nZn 0.035 0.131 0.201\nZn 0.535 0.299 0.369\nZn 0.465 0.701 0.631\nZn 0.965 0.869 0.799"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc2Se4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.16), 27.5\u00b0(0.14), 29.9\u00b0(1.0), 30.8\u00b0(0.34), 38.5\u00b0(0.34), 39.2\u00b0(0.3), 46.2\u00b0(0.12), 48.0\u00b0(0.32), 50.1\u00b0(0.18), 58.6\u00b0(0.12), 62.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142476", "output": "7.59 7.59 7.59\n105 105 117\nMg 0.000 0.000 0.000\nMg 0.750 0.250 0.500\nSc 0.875 0.860 0.485\nSc 0.610 0.125 0.985\nSc 0.375 0.390 0.515\nSc 0.140 0.625 0.015\nSe 0.599 0.411 0.284\nSe 0.686 0.401 0.812\nSe 0.127 0.314 0.716\nSe 0.589 0.873 0.188\nSe 0.151 0.936 0.312\nSe 0.064 0.377 0.216\nSe 0.623 0.839 0.688\nSe 0.161 0.849 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.09), 31.0\u00b0(0.08), 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.32), 77.6\u00b0(0.37), 81.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56312", "output": "4.08 4.08 4.08\n90 90 90\nTl 0.000 0.000 0.000\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MgNb.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.44), 25.0\u00b0(0.09), 29.4\u00b0(1.0), 30.7\u00b0(0.69), 35.6\u00b0(0.2), 38.9\u00b0(0.12), 46.8\u00b0(0.37), 51.2\u00b0(0.33), 53.8\u00b0(0.1), 60.2\u00b0(0.13), 60.9\u00b0(0.27), 66.2\u00b0(0.05), 71.9\u00b0(0.23), 75.4\u00b0(0.06), 82.9\u00b0(0.07), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64421", "output": "7.13 7.13 7.13\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nMg 0.250 0.250 0.250\nNb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHg2Sb2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.74), 18.1\u00b0(0.22), 28.4\u00b0(1.0), 29.9\u00b0(0.29), 32.6\u00b0(0.96), 36.8\u00b0(0.44), 41.0\u00b0(0.76), 44.8\u00b0(0.18), 46.8\u00b0(0.29), 49.9\u00b0(0.17), 55.6\u00b0(0.3), 56.8\u00b0(0.22), 63.9\u00b0(0.41), 68.3\u00b0(0.11), 76.6\u00b0(0.17), 77.7\u00b0(0.13), 79.8\u00b0(0.13), 82.9\u00b0(0.05), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158260", "output": "5.50 5.50 6.61\n114 114 89\nK 0.000 0.000 0.000\nHg 0.750 0.250 0.500\nHg 0.250 0.750 0.500\nSb 0.634 0.634 0.268\nSb 0.366 0.366 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3Pt2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.09), 22.3\u00b0(0.13), 27.4\u00b0(0.1), 39.1\u00b0(1.0), 56.4\u00b0(0.18), 70.8\u00b0(0.35), 83.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92683", "output": "4.61 4.61 5.65\n90 90 120\nIn 0.000 0.000 0.000\nIn 0.333 0.667 0.653\nIn 0.667 0.333 0.347\nPt 0.333 0.667 0.168\nPt 0.667 0.333 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbGa3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.25), 35.2\u00b0(0.26), 36.0\u00b0(1.0), 36.8\u00b0(0.17), 44.2\u00b0(0.38), 51.9\u00b0(0.14), 58.8\u00b0(0.14), 64.3\u00b0(0.12), 65.9\u00b0(0.06), 76.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122714", "output": "5.67 5.67 4.10\n68 111 137\nTb 0.097 0.903 0.847\nGa 0.363 0.637 0.613\nGa 0.864 0.136 0.114\nGa 0.676 0.324 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2NiB2Ir5.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.33), 29.2\u00b0(0.85), 30.3\u00b0(0.38), 34.6\u00b0(0.47), 36.4\u00b0(0.47), 38.6\u00b0(0.2), 39.8\u00b0(0.84), 40.2\u00b0(0.29), 41.0\u00b0(0.14), 42.5\u00b0(1.0), 43.3\u00b0(0.44), 45.9\u00b0(0.6), 49.1\u00b0(0.15), 50.1\u00b0(0.48), 53.1\u00b0(0.24), 60.5\u00b0(0.23), 71.7\u00b0(0.28), 74.9\u00b0(0.25), 77.3\u00b0(0.17), 79.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144826", "output": "9.34 9.34 3.06\n90 90 90\nSc 0.676 0.176 0.000\nSc 0.324 0.824 0.000\nSc 0.176 0.324 0.000\nSc 0.824 0.676 0.000\nNi 0.000 0.000 0.000\nNi 0.500 0.500 0.000\nB 0.626 0.874 0.000\nB 0.374 0.126 0.000\nB 0.126 0.626 0.000\nB 0.874 0.374 0.000\nIr 0.500 0.000 0.500\nIr 0.214 0.070 0.500\nIr 0.786 0.930 0.500\nIr 0.070 0.786 0.500\nIr 0.714 0.430 0.500\nIr 0.930 0.214 0.500\nIr 0.286 0.570 0.500\nIr 0.570 0.714 0.500\nIr 0.430 0.286 0.500\nIr 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnIn.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.08), 29.2\u00b0(1.0), 35.8\u00b0(0.6), 41.8\u00b0(0.12), 46.8\u00b0(0.28), 56.2\u00b0(0.31), 60.3\u00b0(0.26), 64.3\u00b0(0.1), 68.7\u00b0(0.09), 75.9\u00b0(0.06), 79.8\u00b0(0.11), 83.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180290", "output": "5.02 5.02 4.32\n90 90 120\nBa -0.000 -0.000 -0.000\nZn 0.667 0.333 0.500\nIn 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeTe.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 40.3\u00b0(0.75), 49.9\u00b0(0.26), 58.3\u00b0(0.12), 66.0\u00b0(0.33), 73.3\u00b0(0.26), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78731", "output": "4.47 4.47 4.47\n60 60 60\nCe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnPd3.\nThe XRD pattern shows main peaks at: 39.8\u00b0(1.0), 46.2\u00b0(0.34), 46.6\u00b0(0.16), 67.7\u00b0(0.21), 81.2\u00b0(0.23), 85.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8737", "output": "3.93 3.93 8.28\n103 103 90\nMn 0.124 0.124 0.249\nMn 0.876 0.876 0.751\nPd 0.375 0.375 0.750\nPd 0.625 0.625 0.250\nPd 0.500 -0.000 0.000\nPd 0.000 0.500 -0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbInO3.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.08), 29.3\u00b0(1.0), 41.9\u00b0(0.34), 51.9\u00b0(0.42), 60.7\u00b0(0.22), 68.8\u00b0(0.18), 76.5\u00b0(0.07), 83.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38310", "output": "4.32 4.32 4.32\n90 90 90\nRb 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3O4F2.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 29.8\u00b0(0.91), 36.9\u00b0(0.84), 40.9\u00b0(0.11), 41.5\u00b0(0.12), 43.3\u00b0(0.11), 55.2\u00b0(0.28), 55.6\u00b0(0.15), 57.2\u00b0(0.18), 57.6\u00b0(0.28), 62.0\u00b0(0.15), 63.7\u00b0(0.17), 65.4\u00b0(0.05), 66.3\u00b0(0.05), 71.0\u00b0(0.05), 71.9\u00b0(0.22), 72.5\u00b0(0.08), 72.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139813", "output": "4.43 5.24 7.32\n86 87 86\nCo 0.475 0.152 0.825\nCo 0.525 0.848 0.175\nCo 0.500 0.500 0.500\nCo 0.000 0.000 0.500\nCo 0.985 0.319 0.165\nCo 0.015 0.681 0.835\nO 0.183 0.967 0.731\nO 0.304 0.468 0.733\nO 0.311 0.137 0.068\nO 0.320 0.807 0.403\nO 0.689 0.863 0.932\nO 0.680 0.193 0.597\nO 0.817 0.033 0.269\nO 0.696 0.532 0.267\nF 0.200 0.639 0.079\nF 0.800 0.685 0.594\nF 0.800 0.361 0.921\nF 0.200 0.315 0.406"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAcHg2.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.25), 23.4\u00b0(0.09), 33.4\u00b0(1.0), 39.4\u00b0(0.07), 47.9\u00b0(0.19), 59.7\u00b0(0.36), 70.1\u00b0(0.13), 79.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107669", "output": "5.37 5.37 5.37\n60 60 60\nLi 0.000 0.000 0.000\nAc 0.500 0.500 0.500\nHg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMgIn.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.09), 18.6\u00b0(0.1), 23.0\u00b0(0.22), 26.6\u00b0(0.2), 29.8\u00b0(0.54), 32.7\u00b0(1.0), 35.5\u00b0(0.16), 37.8\u00b0(0.22), 40.4\u00b0(0.34), 47.0\u00b0(0.13), 52.9\u00b0(0.17), 56.5\u00b0(0.12), 61.8\u00b0(0.1), 65.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103647", "output": "7.73 7.73 4.77\n90 90 120\nPr 0.572 0.000 0.000\nPr 0.000 0.572 0.000\nPr 0.428 0.428 0.000\nMg 0.242 0.000 0.500\nMg 0.000 0.242 0.500\nMg 0.758 0.758 0.500\nIn 0.333 0.667 0.500\nIn 0.667 0.333 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPd3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.09), 31.0\u00b0(0.08), 38.2\u00b0(1.0), 44.4\u00b0(0.49), 64.6\u00b0(0.31), 77.6\u00b0(0.36), 81.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126528", "output": "4.08 4.08 4.08\n90 90 90\nTl 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O2F2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.22), 23.7\u00b0(0.45), 30.3\u00b0(0.62), 32.7\u00b0(0.64), 34.3\u00b0(0.69), 34.8\u00b0(1.0), 35.6\u00b0(0.33), 36.2\u00b0(0.15), 38.5\u00b0(0.35), 45.2\u00b0(0.28), 48.3\u00b0(0.15), 49.0\u00b0(0.22), 49.7\u00b0(0.22), 50.5\u00b0(0.17), 53.1\u00b0(0.47), 54.0\u00b0(0.22), 56.5\u00b0(0.26), 63.1\u00b0(0.17), 63.9\u00b0(0.14), 71.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121916", "output": "5.48 5.74 5.90\n90 89 117\nFe 0.000 -0.000 0.000\nFe 0.745 0.331 0.064\nFe 0.255 0.669 0.936\nFe 0.500 -0.000 0.500\nFe 0.755 0.669 0.564\nFe 0.245 0.331 0.436\nO 0.618 0.350 0.372\nO 0.882 0.650 0.872\nO 0.118 0.350 0.128\nO 0.382 0.650 0.628\nF 0.918 0.118 0.656\nF 0.418 0.118 0.844\nF 0.582 0.882 0.156\nF 0.082 0.882 0.344"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re3W.\nThe XRD pattern shows main peaks at: 39.5\u00b0(1.0), 45.9\u00b0(0.45), 67.0\u00b0(0.3), 80.6\u00b0(0.33), 85.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39468", "output": "4.84 4.84 4.84\n131 131 70\nRe 0.750 0.250 0.500\nRe 0.250 0.750 0.500\nRe 0.500 0.500 0.000\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeP12Os4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.06), 21.8\u00b0(0.48), 31.0\u00b0(1.0), 34.8\u00b0(0.15), 38.2\u00b0(0.19), 41.4\u00b0(0.12), 44.4\u00b0(0.17), 50.0\u00b0(0.38), 55.1\u00b0(0.51), 57.6\u00b0(0.08), 64.6\u00b0(0.11), 69.0\u00b0(0.07), 73.4\u00b0(0.19), 77.6\u00b0(0.09), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35225", "output": "7.07 7.07 7.07\n109 109 109\nCe 0.000 0.000 0.000\nP 0.211 0.857 0.354\nP 0.789 0.143 0.646\nP 0.497 0.143 0.354\nP 0.503 0.857 0.646\nP 0.646 0.789 0.143\nP 0.354 0.211 0.857\nP 0.646 0.503 0.857\nP 0.857 0.354 0.211\nP 0.143 0.646 0.789\nP 0.143 0.354 0.497\nP 0.857 0.646 0.503\nP 0.354 0.497 0.143\nOs -0.000 0.500 0.000\nOs 0.500 0.500 0.500\nOs 0.500 -0.000 -0.000\nOs 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2GaAu.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.11), 33.5\u00b0(1.0), 39.5\u00b0(0.07), 48.1\u00b0(0.18), 59.9\u00b0(0.37), 70.4\u00b0(0.11), 80.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157131", "output": "5.35 5.35 5.35\n60 60 60\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nGa 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeHgRh2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.21), 25.5\u00b0(0.31), 32.3\u00b0(0.19), 40.2\u00b0(1.0), 42.3\u00b0(0.09), 46.3\u00b0(0.29), 47.6\u00b0(0.15), 52.5\u00b0(0.1), 53.7\u00b0(0.09), 58.7\u00b0(0.07), 64.6\u00b0(0.05), 67.6\u00b0(0.1), 68.6\u00b0(0.2), 81.7\u00b0(0.26), 83.5\u00b0(0.11), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68227", "output": "4.72 4.72 4.72\n130 130 71\nBe 0.500 0.500 0.000\nHg 0.750 0.250 0.500\nRh 0.000 0.000 0.000\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6FeSi.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.24), 25.3\u00b0(0.06), 34.0\u00b0(0.28), 38.1\u00b0(0.31), 39.1\u00b0(1.0), 52.0\u00b0(0.18), 61.0\u00b0(0.13), 69.6\u00b0(0.19), 74.2\u00b0(0.13), 74.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94248", "output": "6.08 6.08 4.72\n90 90 119\nMg 0.169 0.844 0.250\nMg 0.656 0.331 0.250\nMg 0.666 0.834 0.250\nMg 0.327 0.648 0.750\nMg 0.852 0.173 0.750\nMg 0.832 0.668 0.750\nFe 0.183 0.317 0.250\nSi 0.315 0.185 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmB2Ru2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.16), 31.9\u00b0(0.95), 32.7\u00b0(0.16), 33.7\u00b0(1.0), 39.7\u00b0(0.31), 42.8\u00b0(0.44), 49.1\u00b0(0.14), 51.1\u00b0(0.26), 52.4\u00b0(0.07), 56.0\u00b0(0.13), 57.4\u00b0(0.1), 59.2\u00b0(0.17), 59.8\u00b0(0.17), 63.1\u00b0(0.12), 68.3\u00b0(0.14), 70.8\u00b0(0.11), 73.6\u00b0(0.08), 77.2\u00b0(0.12), 79.2\u00b0(0.07), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37280", "output": "5.60 5.60 5.94\n108 108 108\nSm 0.000 0.000 0.000\nSm 0.250 0.750 0.500\nB 0.685 0.315 0.000\nB 0.315 0.685 0.000\nB 0.935 0.065 0.500\nB 0.565 0.435 0.500\nRu 0.612 0.112 0.225\nRu 0.638 0.638 0.275\nRu 0.362 0.362 0.725\nRu 0.888 0.388 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSbRh.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.06), 32.2\u00b0(0.5), 33.0\u00b0(1.0), 33.5\u00b0(0.45), 36.6\u00b0(0.11), 38.5\u00b0(0.7), 39.6\u00b0(0.64), 47.0\u00b0(0.09), 49.6\u00b0(0.06), 51.9\u00b0(0.25), 54.1\u00b0(0.07), 55.6\u00b0(0.18), 60.6\u00b0(0.08), 64.2\u00b0(0.24), 66.1\u00b0(0.14), 70.3\u00b0(0.11), 71.5\u00b0(0.15), 74.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151756", "output": "4.68 7.35 7.81\n90 90 90\nCe 0.250 0.014 0.303\nCe 0.750 0.486 0.803\nCe 0.750 0.986 0.697\nCe 0.250 0.514 0.197\nSb 0.250 0.185 0.908\nSb 0.750 0.315 0.408\nSb 0.750 0.815 0.092\nSb 0.250 0.685 0.592\nRh 0.250 0.283 0.574\nRh 0.750 0.217 0.074\nRh 0.750 0.717 0.426\nRh 0.250 0.783 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2Cl.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.34), 34.5\u00b0(1.0), 36.4\u00b0(0.2), 39.1\u00b0(0.26), 42.4\u00b0(0.62), 46.4\u00b0(0.12), 52.5\u00b0(0.07), 54.6\u00b0(0.09), 56.9\u00b0(0.1), 64.3\u00b0(0.17), 65.6\u00b0(0.14), 66.7\u00b0(0.11), 69.7\u00b0(0.19), 81.1\u00b0(0.1), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180209", "output": "3.02 3.02 7.11\n64 81 70\nNb 0.491 0.462 0.624\nNb 0.991 0.285 0.300\nCl -0.009 0.122 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSO2F.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.12), 25.6\u00b0(0.21), 26.2\u00b0(1.0), 27.5\u00b0(0.47), 31.9\u00b0(0.8), 33.3\u00b0(0.23), 34.9\u00b0(0.11), 38.4\u00b0(0.1), 38.9\u00b0(0.35), 42.6\u00b0(0.43), 43.7\u00b0(0.12), 45.0\u00b0(0.08), 47.0\u00b0(0.08), 49.8\u00b0(0.1), 53.6\u00b0(0.1), 56.9\u00b0(0.1), 62.5\u00b0(0.09), 63.3\u00b0(0.07), 64.5\u00b0(0.11), 72.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110228", "output": "5.60 4.64 6.76\n73 90 90\nK 0.245 0.348 0.294\nK 0.745 0.652 0.706\nS 0.726 0.955 0.157\nS 0.226 0.045 0.843\nO 0.034 0.165 0.691\nO 0.534 0.835 0.309\nO 0.757 0.283 0.119\nO 0.257 0.717 0.881\nF 0.988 0.824 0.328\nF 0.488 0.176 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2Ga.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.08), 34.2\u00b0(1.0), 38.0\u00b0(0.38), 42.8\u00b0(0.6), 59.4\u00b0(0.2), 62.1\u00b0(0.06), 65.5\u00b0(0.15), 68.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56330", "output": "5.47 5.46 5.46\n75 59 59\nZr 0.346 0.807 0.500\nZr 0.154 0.500 0.193\nZr 0.654 0.193 0.500\nZr 0.846 0.500 0.807\nGa 0.250 0.000 -0.000\nGa 0.750 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Be2Cr.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.15), 21.2\u00b0(0.3), 24.3\u00b0(0.15), 30.2\u00b0(0.7), 32.5\u00b0(1.0), 36.1\u00b0(0.06), 39.2\u00b0(0.17), 43.2\u00b0(0.23), 48.7\u00b0(0.07), 50.2\u00b0(0.08), 55.1\u00b0(0.41), 59.4\u00b0(0.15), 62.8\u00b0(0.08), 68.1\u00b0(0.1), 71.3\u00b0(0.1), 72.5\u00b0(0.09), 76.6\u00b0(0.05), 82.4\u00b0(0.07), 84.2\u00b0(0.05), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68533", "output": "5.56 5.56 5.56\n115 115 97\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nBe 0.640 0.640 0.000\nBe 0.360 0.360 -0.000\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmErZn2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.17), 35.5\u00b0(1.0), 43.8\u00b0(0.05), 51.0\u00b0(0.17), 63.7\u00b0(0.37), 75.1\u00b0(0.11), 85.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109071", "output": "5.06 5.06 5.06\n60 60 60\nPm 0.000 0.000 0.000\nEr 0.500 0.500 0.500\nZn 0.250 0.250 0.250\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuSi3.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.28), 26.3\u00b0(1.0), 30.1\u00b0(0.43), 34.9\u00b0(0.16), 40.0\u00b0(0.16), 40.4\u00b0(0.67), 46.8\u00b0(0.11), 50.9\u00b0(0.22), 51.3\u00b0(0.26), 53.5\u00b0(0.09), 54.2\u00b0(0.1), 62.7\u00b0(0.12), 63.3\u00b0(0.08), 64.7\u00b0(0.09), 69.2\u00b0(0.17), 73.0\u00b0(0.13), 77.0\u00b0(0.14), 81.0\u00b0(0.08), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40611", "output": "5.93 5.93 4.50\n90 90 120\nPu 0.667 0.333 0.250\nPu 0.333 0.667 0.750\nSi 0.855 0.711 0.750\nSi 0.855 0.145 0.750\nSi 0.289 0.145 0.750\nSi 0.145 0.289 0.250\nSi 0.145 0.855 0.250\nSi 0.711 0.855 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CoS2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.11), 14.4\u00b0(0.15), 23.8\u00b0(0.55), 24.1\u00b0(0.76), 27.3\u00b0(0.25), 29.1\u00b0(0.11), 29.6\u00b0(0.35), 30.5\u00b0(1.0), 32.7\u00b0(0.12), 33.1\u00b0(0.26), 33.7\u00b0(0.4), 36.3\u00b0(0.28), 37.8\u00b0(0.28), 39.5\u00b0(0.4), 40.7\u00b0(0.59), 46.0\u00b0(0.29), 54.2\u00b0(0.34), 60.2\u00b0(0.19), 61.4\u00b0(0.11), 64.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87107", "output": "6.04 6.94 7.99\n115 112 90\nRb 0.648 0.810 0.296\nRb 0.352 0.190 0.704\nRb 0.852 0.514 0.704\nRb 0.148 0.486 0.296\nCo 0.250 -0.000 0.000\nCo 0.750 -0.000 0.000\nS 0.404 0.728 0.807\nS 0.596 0.272 0.193\nS 0.096 0.921 0.193\nS 0.904 0.079 0.807"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSiTe3.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.08), 24.8\u00b0(0.11), 27.8\u00b0(1.0), 35.4\u00b0(0.37), 43.8\u00b0(0.32), 45.5\u00b0(0.2), 50.9\u00b0(0.11), 52.7\u00b0(0.18), 57.5\u00b0(0.09), 65.0\u00b0(0.07), 69.2\u00b0(0.1), 70.9\u00b0(0.13), 75.0\u00b0(0.08), 81.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22635", "output": "7.16 7.16 7.19\n90 90 120\nIn 0.667 0.333 0.500\nIn 0.333 0.667 0.500\nSi 0.000 0.000 0.337\nSi 0.000 0.000 0.663\nTe 0.000 0.661 0.232\nTe 0.339 0.339 0.232\nTe 1.000 0.339 0.768\nTe 0.339 0.000 0.768\nTe 0.661 1.000 0.232\nTe 0.661 0.661 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZr3N4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.12), 27.5\u00b0(0.1), 33.9\u00b0(1.0), 39.3\u00b0(0.74), 44.2\u00b0(0.06), 56.8\u00b0(0.46), 67.9\u00b0(0.38), 71.3\u00b0(0.17), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194746", "output": "4.58 4.58 4.58\n90 90 90\nHf 0.000 0.000 0.000\nZr 0.000 0.500 0.500\nZr 0.500 0.000 0.500\nZr 0.500 0.500 0.000\nN 0.500 0.000 0.000\nN 0.000 0.500 0.000\nN 0.000 0.000 0.500\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgZn.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 22.0\u00b0(0.22), 31.2\u00b0(0.52), 33.2\u00b0(0.56), 38.5\u00b0(0.22), 44.8\u00b0(0.23), 46.2\u00b0(0.47), 50.4\u00b0(0.1), 55.6\u00b0(0.06), 56.9\u00b0(0.18), 65.2\u00b0(0.1), 66.3\u00b0(0.08), 74.1\u00b0(0.08), 75.1\u00b0(0.16), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136926", "output": "2.86 2.86 8.09\n90 90 90\nLi 0.000 0.000 0.344\nMg 0.000 0.000 -0.002\nZn 0.000 0.000 0.659"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2TlAg.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 49.8\u00b0(0.19), 62.1\u00b0(0.37), 73.1\u00b0(0.11), 83.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40918", "output": "5.18 5.18 5.18\n60 60 60\nEr 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd3W.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.06), 39.8\u00b0(1.0), 45.2\u00b0(0.18), 46.9\u00b0(0.3), 67.1\u00b0(0.2), 68.4\u00b0(0.09), 79.8\u00b0(0.13), 82.2\u00b0(0.25), 85.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100498", "output": "4.86 4.86 4.86\n132 132 68\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500\nPd 0.500 0.500 -0.000\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBiPd.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.18), 21.5\u00b0(0.08), 28.4\u00b0(1.0), 37.2\u00b0(0.17), 37.6\u00b0(0.53), 42.2\u00b0(0.13), 47.8\u00b0(0.25), 53.9\u00b0(0.39), 61.7\u00b0(0.12), 62.4\u00b0(0.21), 67.9\u00b0(0.1), 74.6\u00b0(0.07), 80.0\u00b0(0.12), 86.7\u00b0(0.1), 87.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178611", "output": "4.78 4.78 4.84\n90 90 120\nBa -0.000 0.000 0.000\nBi 0.333 0.667 0.500\nPd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHgPd2.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 38.3\u00b0(0.36), 43.1\u00b0(0.13), 55.2\u00b0(0.12), 59.0\u00b0(0.21), 66.7\u00b0(0.29), 72.5\u00b0(0.11), 73.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65461", "output": "4.70 4.70 4.20\n90 90 90\nBa 0.500 -0.000 0.500\nHg 0.000 0.500 0.500\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2YSi2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.11), 23.6\u00b0(0.05), 26.4\u00b0(0.52), 31.4\u00b0(0.7), 33.6\u00b0(1.0), 37.7\u00b0(0.31), 41.6\u00b0(0.19), 49.8\u00b0(0.2), 54.4\u00b0(0.29), 55.8\u00b0(0.2), 57.4\u00b0(0.19), 66.8\u00b0(0.2), 69.6\u00b0(0.07), 70.9\u00b0(0.1), 73.1\u00b0(0.06), 85.6\u00b0(0.06), 86.8\u00b0(0.06), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106673", "output": "7.55 7.55 4.34\n90 90 90\nCe 0.678 0.178 0.500\nCe 0.322 0.822 0.500\nCe 0.178 0.322 0.500\nCe 0.822 0.678 0.500\nY 0.000 0.000 0.000\nY 0.500 0.500 0.000\nSi 0.116 0.616 0.000\nSi 0.884 0.384 0.000\nSi 0.616 0.884 0.000\nSi 0.384 0.116 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeHg.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 29.3\u00b0(0.33), 41.9\u00b0(0.65), 49.6\u00b0(0.5), 51.9\u00b0(0.09), 60.8\u00b0(0.1), 66.9\u00b0(0.2), 68.9\u00b0(0.12), 76.5\u00b0(0.21), 82.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69774", "output": "4.31 4.31 4.31\n60 60 60\nTi 0.750 0.750 0.750\nBe 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBC.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.44), 21.6\u00b0(1.0), 25.4\u00b0(0.36), 26.9\u00b0(0.3), 31.0\u00b0(0.44), 32.6\u00b0(0.09), 33.5\u00b0(0.48), 37.3\u00b0(0.49), 40.5\u00b0(0.73), 41.8\u00b0(0.1), 44.0\u00b0(0.1), 47.0\u00b0(0.24), 52.1\u00b0(0.12), 54.1\u00b0(0.38), 57.0\u00b0(0.13), 58.9\u00b0(0.11), 61.8\u00b0(0.11), 65.2\u00b0(0.14), 72.7\u00b0(0.11), 82.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148988", "output": "8.41 8.41 3.51\n90 90 156\nY 0.140 0.860 0.000\nY 0.860 0.140 0.000\nB 0.719 0.281 0.500\nB 0.281 0.719 0.500\nC 0.629 0.371 0.500\nC 0.371 0.629 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCdNi4.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.1), 36.3\u00b0(0.55), 42.9\u00b0(1.0), 44.9\u00b0(0.19), 65.4\u00b0(0.19), 69.9\u00b0(0.3), 77.1\u00b0(0.2), 88.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93664", "output": "4.95 4.95 4.95\n60 60 60\nEr 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nNi 0.877 0.374 0.374\nNi 0.374 0.877 0.374\nNi 0.374 0.374 0.877\nNi 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTlF3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.3), 29.7\u00b0(1.0), 36.5\u00b0(0.31), 42.4\u00b0(0.36), 52.6\u00b0(0.45), 61.6\u00b0(0.22), 77.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36996", "output": "4.26 4.26 4.26\n89 89 89\nMn 0.488 0.500 0.498\nTl 0.988 -0.000 0.998\nF 0.488 0.000 0.498\nF 0.988 0.500 0.498\nF 0.488 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Sb3Se.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.15), 35.1\u00b0(0.7), 36.0\u00b0(1.0), 46.5\u00b0(0.24), 52.0\u00b0(0.2), 55.6\u00b0(0.19), 60.3\u00b0(0.1), 70.4\u00b0(0.07), 72.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117310", "output": "8.58 8.58 6.14\n90 90 120\nZr 0.737 0.737 0.250\nZr 0.667 0.333 0.000\nZr 0.333 0.667 0.500\nZr 0.667 0.333 0.500\nZr 0.000 0.737 0.750\nZr 0.333 0.667 0.000\nZr 0.263 0.263 0.750\nZr -0.000 0.263 0.250\nZr 0.263 -0.000 0.250\nZr 0.737 0.000 0.750\nSb 0.394 0.394 0.250\nSb 0.606 -0.000 0.250\nSb -0.000 0.606 0.250\nSb 0.606 0.606 0.750\nSb 0.394 0.000 0.750\nSb 0.000 0.394 0.750\nSe 0.000 0.000 0.500\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsCN.\nThe XRD pattern shows main peaks at: 17.4\u00b0(1.0), 35.2\u00b0(0.22), 37.0\u00b0(0.69), 41.2\u00b0(0.74), 52.0\u00b0(0.42), 54.0\u00b0(0.08), 66.8\u00b0(0.12), 67.3\u00b0(0.24), 69.6\u00b0(0.17), 77.8\u00b0(0.15), 78.9\u00b0(0.08), 81.6\u00b0(0.1), 86.2\u00b0(0.09), 89.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120053", "output": "2.80 2.80 5.09\n90 90 120\nOs 0.000 0.000 0.016\nC 0.000 0.000 0.398\nN 0.000 0.000 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ta.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.06), 31.2\u00b0(0.08), 32.3\u00b0(0.38), 33.0\u00b0(0.31), 35.4\u00b0(1.0), 40.1\u00b0(0.21), 46.0\u00b0(0.12), 52.9\u00b0(0.07), 55.5\u00b0(0.22), 66.1\u00b0(0.23), 67.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123252", "output": "3.31 3.31 10.86\n90 90 120\nEr 0.333 0.667 0.227\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.773\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SiRu.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 30.8\u00b0(0.28), 44.1\u00b0(0.75), 52.2\u00b0(0.48), 54.7\u00b0(0.08), 64.1\u00b0(0.12), 81.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191550", "output": "4.11 4.11 4.11\n60 60 59\nRu 0.750 0.750 0.750\nSi -0.000 0.000 0.000\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGa3Pt.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.09), 22.4\u00b0(0.21), 32.7\u00b0(0.41), 33.4\u00b0(0.1), 34.1\u00b0(1.0), 42.4\u00b0(0.47), 45.2\u00b0(0.17), 47.4\u00b0(0.2), 54.6\u00b0(0.18), 55.0\u00b0(0.1), 60.1\u00b0(0.13), 61.6\u00b0(0.14), 72.3\u00b0(0.23), 85.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100549", "output": "6.16 6.16 6.16\n139 139 58\nPr 0.000 0.000 0.000\nGa 0.616 0.616 -0.000\nGa 0.384 0.384 0.000\nGa 0.750 0.250 0.500\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThAl3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(1.0), 28.4\u00b0(0.9), 35.0\u00b0(0.79), 40.6\u00b0(0.42), 45.6\u00b0(0.5), 50.3\u00b0(0.38), 58.7\u00b0(0.27), 62.7\u00b0(0.26), 66.5\u00b0(0.17), 70.2\u00b0(0.34), 73.8\u00b0(0.09), 77.4\u00b0(0.12), 80.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125556", "output": "4.45 4.45 4.45\n90 90 90\nTh 0.000 0.000 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErB2Ru2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.57), 37.5\u00b0(1.0), 39.6\u00b0(0.22), 45.5\u00b0(0.34), 52.3\u00b0(0.15), 55.5\u00b0(0.06), 60.2\u00b0(0.13), 61.9\u00b0(0.24), 66.3\u00b0(0.11), 70.5\u00b0(0.18), 74.5\u00b0(0.05), 78.8\u00b0(0.23), 80.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155504", "output": "5.35 5.35 5.35\n136 136 63\nEr 0.000 0.000 0.000\nB 0.328 0.328 -0.000\nB 0.672 0.672 0.000\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Ir.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.69), 25.6\u00b0(0.23), 26.2\u00b0(0.13), 28.2\u00b0(0.83), 30.5\u00b0(0.83), 31.0\u00b0(0.66), 33.9\u00b0(0.13), 37.0\u00b0(0.1), 42.1\u00b0(1.0), 42.5\u00b0(0.26), 43.4\u00b0(0.3), 44.8\u00b0(0.43), 48.4\u00b0(0.1), 54.3\u00b0(0.14), 55.5\u00b0(0.24), 57.1\u00b0(0.11), 59.3\u00b0(0.13), 63.4\u00b0(0.17), 72.9\u00b0(0.11), 80.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56178", "output": "4.05 5.46 13.58\n90 90 90\nTe 0.250 0.762 0.951\nTe 0.250 0.738 0.451\nTe 0.250 0.294 0.807\nTe 0.750 0.262 0.549\nTe 0.750 0.238 0.049\nTe 0.750 0.706 0.193\nTe 0.250 0.206 0.307\nTe 0.750 0.794 0.693\nIr 0.750 0.486 0.366\nIr 0.750 0.014 0.866\nIr 0.250 0.986 0.134\nIr 0.250 0.514 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCl3.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.75), 16.8\u00b0(0.22), 17.2\u00b0(0.22), 18.7\u00b0(0.13), 19.3\u00b0(0.18), 25.1\u00b0(0.08), 29.1\u00b0(0.06), 32.3\u00b0(1.0), 34.0\u00b0(0.06), 35.2\u00b0(0.07), 39.2\u00b0(0.07), 40.4\u00b0(0.14), 41.3\u00b0(0.17), 42.1\u00b0(0.34), 50.1\u00b0(0.12), 51.5\u00b0(0.08), 52.9\u00b0(0.09), 54.8\u00b0(0.14), 61.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90470", "output": "10.90 6.19 6.96\n64 60 30\nZr 0.356 0.932 -0.001\nZr 0.644 0.068 0.001\nCl 0.076 0.346 0.765\nCl 0.247 0.660 0.273\nCl 0.425 0.308 0.763\nCl 0.575 0.692 0.237\nCl 0.753 0.340 0.727\nCl 0.924 0.654 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3Ni3Sn4.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.16), 26.9\u00b0(0.06), 30.2\u00b0(0.63), 35.9\u00b0(1.0), 43.2\u00b0(0.41), 45.5\u00b0(0.13), 47.6\u00b0(0.15), 49.7\u00b0(0.08), 53.6\u00b0(0.11), 61.0\u00b0(0.24), 62.8\u00b0(0.12), 64.5\u00b0(0.12), 67.9\u00b0(0.09), 72.9\u00b0(0.09), 74.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154723", "output": "8.11 8.11 8.11\n109 109 109\nU 0.375 0.250 0.125\nU 0.875 0.625 0.750\nU 0.625 0.875 0.250\nU 0.750 0.125 0.875\nU 0.250 0.375 0.625\nU 0.125 0.750 0.375\nNi 0.250 0.875 0.125\nNi 0.875 0.250 0.625\nNi 0.625 0.750 0.875\nNi 0.375 0.125 0.750\nNi 0.125 0.375 0.250\nNi 0.750 0.625 0.375\nSn 0.668 0.500 0.000\nSn 0.832 0.332 0.332\nSn 0.000 0.000 0.668\nSn 0.168 0.500 -0.000\nSn 0.500 0.668 0.500\nSn 0.332 0.832 0.832\nSn 0.000 0.000 0.168\nSn 0.500 0.168 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnHI.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.92), 24.5\u00b0(0.69), 31.5\u00b0(0.55), 34.1\u00b0(0.93), 39.6\u00b0(0.15), 42.4\u00b0(1.0), 47.1\u00b0(0.19), 50.1\u00b0(0.1), 54.3\u00b0(0.12), 61.1\u00b0(0.17), 62.0\u00b0(0.32), 66.8\u00b0(0.27), 71.9\u00b0(0.1), 77.2\u00b0(0.18), 82.8\u00b0(0.14), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118433", "output": "5.26 5.26 3.64\n90 90 119\nSn 0.667 0.333 0.000\nH 0.000 0.000 0.000\nI 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SbIr.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 41.0\u00b0(0.68), 42.7\u00b0(0.29), 47.8\u00b0(0.21), 55.3\u00b0(0.24), 66.0\u00b0(0.16), 69.8\u00b0(0.14), 76.1\u00b0(0.05), 84.0\u00b0(0.09), 84.5\u00b0(0.16), 85.4\u00b0(0.08), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69651", "output": "4.68 4.68 4.68\n132 132 70\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSb 0.750 0.250 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3GdF6.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.87), 17.4\u00b0(0.4), 19.4\u00b0(0.67), 19.8\u00b0(0.25), 26.9\u00b0(0.38), 27.5\u00b0(0.89), 28.2\u00b0(1.0), 31.9\u00b0(0.19), 32.7\u00b0(0.29), 33.5\u00b0(0.17), 39.4\u00b0(0.48), 40.1\u00b0(0.24), 42.8\u00b0(0.12), 43.4\u00b0(0.13), 44.0\u00b0(0.16), 44.5\u00b0(0.13), 47.9\u00b0(0.18), 48.3\u00b0(0.14), 49.0\u00b0(0.43), 50.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176624", "output": "6.33 6.63 8.99\n90 91 90\nK 0.521 0.941 0.243\nK 0.979 0.441 0.257\nK 0.479 0.059 0.757\nK 0.021 0.559 0.743\nK -0.000 -0.000 0.500\nK 0.500 0.500 -0.000\nGd 0.500 0.500 0.500\nGd -0.000 -0.000 -0.000\nF 0.872 0.935 0.771\nF 0.628 0.435 0.729\nF 0.128 0.065 0.229\nF 0.372 0.565 0.271\nF 0.829 0.727 0.078\nF 0.671 0.227 0.422\nF 0.171 0.273 0.922\nF 0.329 0.773 0.578\nF 0.215 0.321 0.554\nF 0.285 0.821 0.946\nF 0.785 0.679 0.446\nF 0.715 0.179 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KVCu2Se4.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.25), 15.1\u00b0(0.35), 16.6\u00b0(0.09), 21.4\u00b0(0.07), 25.3\u00b0(0.05), 28.9\u00b0(1.0), 32.0\u00b0(0.12), 35.6\u00b0(0.06), 38.9\u00b0(0.09), 44.8\u00b0(0.52), 45.4\u00b0(0.07), 47.9\u00b0(0.17), 49.2\u00b0(0.09), 50.1\u00b0(0.16), 53.2\u00b0(0.15), 55.2\u00b0(0.15), 56.9\u00b0(0.15), 67.0\u00b0(0.05), 71.1\u00b0(0.06), 76.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10464", "output": "5.59 7.60 9.68\n90 106 90\nK 0.804 0.750 0.633\nK 0.172 0.250 0.367\nV 0.860 0.750 0.220\nV 0.640 0.250 0.780\nCu 0.730 0.500 -0.000\nCu 0.730 0.000 -0.000\nCu 0.140 0.250 0.779\nCu 0.361 0.750 0.221\nSe 0.400 -0.003 0.775\nSe 0.624 0.497 0.225\nSe 0.002 0.750 0.010\nSe 0.624 0.003 0.225\nSe 0.770 0.250 0.575\nSe 0.195 0.750 0.425\nSe 0.992 0.250 0.990\nSe 0.400 0.503 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlIr3.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.24), 32.7\u00b0(0.19), 40.4\u00b0(1.0), 47.0\u00b0(0.48), 52.9\u00b0(0.11), 58.4\u00b0(0.08), 68.6\u00b0(0.33), 73.4\u00b0(0.05), 82.7\u00b0(0.39), 87.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129195", "output": "3.87 3.87 3.87\n90 90 90\nAl 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSi2Ir2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.21), 23.5\u00b0(0.15), 30.9\u00b0(0.06), 34.9\u00b0(0.15), 35.9\u00b0(1.0), 44.3\u00b0(0.35), 48.3\u00b0(0.11), 58.5\u00b0(0.2), 64.4\u00b0(0.12), 64.9\u00b0(0.17), 76.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56824", "output": "4.09 4.09 5.74\n110 110 90\nHo 0.000 0.000 0.000\nSi 0.379 0.379 0.759\nSi 0.621 0.621 0.241\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2VPt.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 22.0\u00b0(0.55), 35.3\u00b0(0.15), 35.8\u00b0(0.17), 38.8\u00b0(0.21), 40.1\u00b0(0.41), 44.8\u00b0(0.51), 45.5\u00b0(0.08), 53.4\u00b0(0.06), 54.9\u00b0(0.1), 57.0\u00b0(0.33), 73.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81167", "output": "9.28 5.31 5.31\n49 29 29\nBe 0.741 0.000 -0.000\nBe 0.259 -0.000 0.000\nV 0.000 0.000 0.000\nPt 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMn2.\nThe XRD pattern shows main peaks at: 36.3\u00b0(0.46), 42.8\u00b0(1.0), 44.8\u00b0(0.24), 65.2\u00b0(0.15), 69.8\u00b0(0.26), 77.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20585", "output": "4.95 4.95 4.95\n59 60 59\nZr 0.375 0.375 0.375\nZr 0.625 0.625 0.625\nMn 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nMn 0.500 0.000 -0.000\nMn 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBi2Br.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.35), 22.1\u00b0(0.24), 29.8\u00b0(0.83), 30.7\u00b0(1.0), 31.9\u00b0(0.12), 37.4\u00b0(0.24), 39.8\u00b0(0.1), 42.7\u00b0(0.3), 48.6\u00b0(0.12), 50.2\u00b0(0.28), 53.4\u00b0(0.43), 55.0\u00b0(0.06), 59.8\u00b0(0.06), 61.9\u00b0(0.11), 68.0\u00b0(0.25), 70.2\u00b0(0.14), 70.7\u00b0(0.1), 74.7\u00b0(0.06), 83.7\u00b0(0.07), 86.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65590", "output": "4.24 4.24 8.04\n90 90 90\nBa 0.500 0.500 0.720\nBi 0.000 0.000 0.040\nBi 0.500 0.500 0.194\nBr 0.000 0.000 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er6IrI10.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.34), 10.3\u00b0(0.34), 11.5\u00b0(0.14), 12.4\u00b0(0.14), 20.5\u00b0(0.06), 25.4\u00b0(0.09), 28.9\u00b0(0.59), 29.6\u00b0(1.0), 41.5\u00b0(0.38), 42.3\u00b0(0.56), 51.5\u00b0(0.09), 52.2\u00b0(0.15), 52.6\u00b0(0.12), 60.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168425", "output": "7.58 9.52 9.55\n107 97 105\nEr 0.526 0.712 0.413\nEr 0.474 0.288 0.587\nEr 0.147 0.871 0.332\nEr 0.853 0.129 0.668\nEr 0.612 0.038 0.256\nEr 0.388 0.962 0.744\nIr 0.500 0.000 0.500\nI 0.711 0.732 0.142\nI 0.289 0.268 0.858\nI 0.049 0.187 0.406\nI 0.951 0.813 0.594\nI 0.589 0.373 0.316\nI 0.411 0.627 0.684\nI 0.135 0.537 0.223\nI 0.865 0.463 0.777\nI 0.770 0.090 0.968\nI 0.230 0.910 0.032"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCrCl2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.19), 21.2\u00b0(0.21), 25.5\u00b0(0.71), 28.2\u00b0(0.25), 30.1\u00b0(1.0), 33.4\u00b0(0.1), 35.6\u00b0(0.72), 41.8\u00b0(0.31), 43.1\u00b0(0.35), 48.3\u00b0(0.1), 50.8\u00b0(0.21), 52.3\u00b0(0.16), 53.3\u00b0(0.09), 57.1\u00b0(0.37), 62.8\u00b0(0.19), 66.7\u00b0(0.07), 71.1\u00b0(0.15), 74.1\u00b0(0.08), 78.1\u00b0(0.1), 79.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68943", "output": "4.19 4.19 6.32\n90 90 90\nBa 0.500 0.500 0.794\nCr 0.000 0.000 0.410\nCl 0.000 0.000 0.990\nCl 0.500 0.500 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Cr3SiO8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 36.6\u00b0(0.21), 37.0\u00b0(0.1), 38.3\u00b0(0.06), 44.1\u00b0(0.46), 44.7\u00b0(0.22), 48.4\u00b0(0.06), 58.0\u00b0(0.1), 64.0\u00b0(0.11), 64.7\u00b0(0.06), 65.2\u00b0(0.12), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44722", "output": "4.95 5.77 5.06\n90 108 90\nLi 0.000 0.500 0.000\nLi 0.500 0.764 -0.000\nLi 0.500 0.236 -0.000\nCr 0.000 0.752 0.500\nCr 0.000 0.248 0.500\nCr 0.500 0.500 0.500\nSi 0.500 0.000 0.500\nO 0.733 0.000 0.295\nO 0.719 0.766 0.711\nO 0.766 0.500 0.271\nO 0.281 0.766 0.289\nO 0.719 0.234 0.711\nO 0.267 0.000 0.705\nO 0.234 0.500 0.729\nO 0.281 0.234 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAu2N2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(1.0), 27.0\u00b0(0.07), 27.7\u00b0(0.37), 32.9\u00b0(0.55), 36.4\u00b0(0.96), 43.5\u00b0(0.33), 47.3\u00b0(0.26), 53.3\u00b0(0.22), 55.7\u00b0(0.2), 57.1\u00b0(0.06), 61.1\u00b0(0.43), 62.5\u00b0(0.13), 67.6\u00b0(0.13), 69.1\u00b0(0.09), 76.0\u00b0(0.08), 77.2\u00b0(0.11), 78.7\u00b0(0.1), 80.7\u00b0(0.1), 81.9\u00b0(0.13), 85.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115445", "output": "3.85 3.85 6.45\n90 90 90\nCa 0.000 0.000 0.000\nAu 0.500 0.500 0.739\nAu 0.500 0.500 0.261\nN 0.500 0.000 0.243\nN 0.000 0.500 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrI3.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.21), 24.3\u00b0(0.06), 27.2\u00b0(0.13), 27.9\u00b0(1.0), 30.7\u00b0(0.06), 36.8\u00b0(0.35), 42.7\u00b0(0.2), 48.5\u00b0(0.21), 51.4\u00b0(0.09), 73.0\u00b0(0.08), 77.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86295", "output": "6.55 7.33 12.69\n90 90 90\nZr 0.500 0.250 0.750\nZr 0.000 0.250 0.750\nZr 0.500 0.750 0.250\nZr -0.000 0.750 0.250\nI 0.250 0.415 0.915\nI 0.250 0.920 0.750\nI 0.250 0.915 0.085\nI 0.250 0.915 0.415\nI 0.750 0.085 0.585\nI 0.750 0.585 0.415\nI 0.750 0.580 0.750\nI 0.750 0.085 0.915\nI 0.750 0.585 0.085\nI 0.750 0.080 0.250\nI 0.250 0.420 0.250\nI 0.250 0.415 0.585"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PdPb.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.18), 27.9\u00b0(1.0), 39.8\u00b0(0.85), 47.1\u00b0(0.11), 49.3\u00b0(0.28), 57.6\u00b0(0.16), 65.2\u00b0(0.37), 72.3\u00b0(0.31), 85.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41702", "output": "4.53 4.53 4.53\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nPd 0.750 0.750 0.750\nPb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrH12IN4Cl2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.75), 19.3\u00b0(0.28), 21.0\u00b0(0.51), 23.5\u00b0(1.0), 28.7\u00b0(0.24), 29.5\u00b0(0.34), 30.1\u00b0(0.27), 31.1\u00b0(0.4), 31.7\u00b0(0.17), 37.8\u00b0(0.16), 38.3\u00b0(0.5), 39.3\u00b0(0.11), 41.7\u00b0(0.15), 42.7\u00b0(0.2), 44.9\u00b0(0.1), 47.1\u00b0(0.24), 48.0\u00b0(0.29), 48.8\u00b0(0.13), 50.1\u00b0(0.1), 57.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154859", "output": "6.45 6.45 6.00\n75 75 82\nCr -0.000 -0.000 0.500\nH 0.638 0.902 0.808\nH 0.417 0.872 0.371\nH 0.128 0.583 0.629\nH 0.583 0.128 0.629\nH 0.872 0.417 0.371\nH 0.362 0.098 0.192\nH 0.902 0.638 0.808\nH 0.098 0.362 0.192\nH 0.297 0.869 0.160\nH 0.131 0.703 0.840\nH 0.703 0.131 0.840\nH 0.869 0.297 0.160\nI 0.500 0.500 -0.000\nN 0.047 0.698 0.717\nN 0.302 0.953 0.283\nN 0.953 0.302 0.283\nN 0.698 0.047 0.717\nCl 0.838 0.838 0.287\nCl 0.162 0.162 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Bi.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.36), 33.0\u00b0(0.32), 40.7\u00b0(1.0), 47.3\u00b0(0.5), 53.3\u00b0(0.19), 58.9\u00b0(0.14), 69.1\u00b0(0.29), 74.0\u00b0(0.1), 78.8\u00b0(0.06), 83.4\u00b0(0.37), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38634", "output": "3.84 3.84 3.84\n90 90 90\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.000\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YH3O3.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 28.4\u00b0(0.54), 30.1\u00b0(0.75), 32.9\u00b0(0.17), 38.3\u00b0(0.11), 41.8\u00b0(0.69), 44.0\u00b0(0.13), 50.3\u00b0(0.25), 51.3\u00b0(0.56), 54.4\u00b0(0.05), 58.8\u00b0(0.08), 59.9\u00b0(0.14), 67.4\u00b0(0.15), 74.9\u00b0(0.14), 80.9\u00b0(0.09), 81.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54723", "output": "6.29 6.29 3.55\n90 90 120\nY 0.667 0.333 0.326\nY 0.333 0.667 0.826\nH 0.134 0.274 0.329\nH 0.140 0.866 0.329\nH 0.726 0.860 0.329\nH 0.866 0.726 0.829\nH 0.860 0.134 0.829\nH 0.274 0.140 0.829\nO 0.310 0.394 0.326\nO 0.084 0.690 0.326\nO 0.606 0.916 0.326\nO 0.690 0.606 0.826\nO 0.916 0.310 0.826\nO 0.394 0.084 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSbF6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.17), 20.8\u00b0(0.44), 23.5\u00b0(1.0), 32.2\u00b0(0.31), 34.7\u00b0(0.11), 37.5\u00b0(0.11), 39.7\u00b0(0.36), 40.8\u00b0(0.09), 42.3\u00b0(0.12), 48.0\u00b0(0.16), 52.4\u00b0(0.33), 55.8\u00b0(0.08), 62.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17357", "output": "5.59 5.59 5.59\n55 55 55\nMg 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nF 0.390 0.118 0.745\nF 0.118 0.745 0.390\nF 0.255 0.610 0.882\nF 0.882 0.255 0.610\nF 0.610 0.882 0.255\nF 0.745 0.390 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4CN2O.\nThe XRD pattern shows main peaks at: 22.8\u00b0(1.0), 25.0\u00b0(0.23), 29.9\u00b0(0.3), 32.5\u00b0(0.06), 36.5\u00b0(0.18), 37.9\u00b0(0.15), 41.4\u00b0(0.06), 41.9\u00b0(0.08), 46.7\u00b0(0.07), 50.8\u00b0(0.08), 56.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23967", "output": "5.50 5.50 4.68\n90 90 90\nH 0.853 0.647 0.956\nH 0.353 0.853 0.044\nH 0.647 0.147 0.044\nH 0.147 0.353 0.956\nH 0.263 0.237 0.281\nH 0.237 0.737 0.719\nH 0.763 0.263 0.719\nH 0.737 0.763 0.281\nC 0.500 0.000 0.677\nC 0.000 0.500 0.323\nN 0.352 0.852 0.826\nN 0.148 0.352 0.174\nN 0.648 0.148 0.826\nN 0.852 0.648 0.174\nO 0.000 0.500 0.596\nO 0.500 0.000 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.16), 22.1\u00b0(0.21), 25.2\u00b0(0.18), 26.9\u00b0(1.0), 29.5\u00b0(0.5), 31.5\u00b0(0.84), 33.2\u00b0(0.36), 38.0\u00b0(0.16), 38.6\u00b0(0.13), 39.1\u00b0(0.14), 41.7\u00b0(0.17), 43.1\u00b0(0.13), 45.0\u00b0(0.26), 46.2\u00b0(0.14), 47.8\u00b0(0.24), 51.8\u00b0(0.11), 55.5\u00b0(0.12), 58.2\u00b0(0.13), 69.7\u00b0(0.09), 71.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151944", "output": "5.40 4.79 6.23\n76 90 90\nAg 0.750 0.047 0.261\nAg 0.250 0.953 0.739\nCl 0.250 0.585 0.267\nCl 0.750 0.415 0.733\nO 0.250 0.652 0.484\nO 0.750 0.348 0.516\nO 0.250 0.271 0.297\nO 0.750 0.729 0.703\nO 0.471 0.708 0.140\nO 0.971 0.292 0.860\nO 0.529 0.292 0.860\nO 0.029 0.708 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTaO4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.07), 27.8\u00b0(1.0), 29.7\u00b0(0.77), 31.9\u00b0(0.2), 32.9\u00b0(0.25), 35.1\u00b0(0.19), 46.5\u00b0(0.28), 48.2\u00b0(0.24), 51.4\u00b0(0.11), 54.5\u00b0(0.22), 55.6\u00b0(0.09), 57.4\u00b0(0.19), 58.0\u00b0(0.11), 60.8\u00b0(0.11), 61.8\u00b0(0.07), 74.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9436", "output": "5.14 5.47 6.64\n111 110 95\nSm 0.381 0.631 0.263\nSm 0.619 0.369 0.737\nTa 0.850 0.100 0.200\nTa 0.150 0.900 0.800\nO 0.999 0.792 0.063\nO 0.564 0.270 0.063\nO 0.001 0.208 0.937\nO 0.436 0.730 0.937\nO 0.202 0.362 0.417\nO 0.715 0.055 0.417\nO 0.798 0.638 0.583\nO 0.285 0.945 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbRhS.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.21), 25.3\u00b0(0.22), 29.3\u00b0(0.45), 32.8\u00b0(1.0), 36.0\u00b0(0.52), 41.8\u00b0(0.28), 47.1\u00b0(0.06), 49.5\u00b0(0.88), 51.9\u00b0(0.19), 54.2\u00b0(0.18), 56.4\u00b0(0.3), 64.8\u00b0(0.08), 68.8\u00b0(0.1), 70.7\u00b0(0.18), 72.6\u00b0(0.06), 76.4\u00b0(0.09), 80.2\u00b0(0.09), 82.0\u00b0(0.27), 85.7\u00b0(0.2), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-175044", "output": "6.11 6.11 6.11\n90 90 90\nRh 0.512 0.012 0.488\nRh 0.012 0.488 0.512\nRh 0.488 0.512 0.012\nRh 0.988 0.988 0.988\nSb 0.878 0.378 0.122\nSb 0.378 0.122 0.878\nSb 0.122 0.878 0.378\nSb 0.622 0.622 0.622\nS 0.118 0.618 0.882\nS 0.618 0.882 0.118\nS 0.882 0.118 0.618\nS 0.382 0.382 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Ru2I.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.28), 23.7\u00b0(0.07), 24.2\u00b0(0.12), 28.1\u00b0(0.1), 31.2\u00b0(1.0), 41.7\u00b0(0.49), 43.0\u00b0(0.05), 53.0\u00b0(0.22), 69.6\u00b0(0.19), 76.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109100", "output": "4.33 4.33 17.79\n90 90 120\nLa 0.000 0.000 0.106\nLa 0.000 0.000 0.894\nLa 0.000 0.000 0.606\nLa 0.000 0.000 0.394\nRu 0.333 0.667 0.503\nRu 0.667 0.333 0.497\nRu 0.667 0.333 0.003\nRu 0.333 0.667 0.997\nI 0.333 0.667 0.250\nI 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiB11.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.99), 32.1\u00b0(0.06), 40.4\u00b0(0.33), 46.6\u00b0(1.0), 47.1\u00b0(0.13), 53.0\u00b0(0.53), 58.2\u00b0(0.15), 62.9\u00b0(0.81), 63.7\u00b0(0.38), 68.8\u00b0(0.28), 72.8\u00b0(0.06), 73.7\u00b0(0.17), 76.8\u00b0(0.08), 86.1\u00b0(0.19), 87.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63731", "output": "4.76 4.76 4.76\n110 110 108\nLi 0.750 0.250 0.500\nB 0.320 0.320 0.000\nB 0.680 0.680 -0.000\nB 0.703 0.703 0.407\nB 0.297 0.297 0.593\nB 0.297 0.703 -0.000\nB 0.703 0.297 0.000\nB 0.161 0.875 0.714\nB 0.161 0.448 0.286\nB 0.125 0.839 0.286\nB 0.552 0.839 0.714\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCO2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.84), 31.8\u00b0(0.7), 35.7\u00b0(1.0), 45.6\u00b0(0.81), 48.5\u00b0(0.26), 56.7\u00b0(0.19), 59.1\u00b0(0.2), 66.5\u00b0(0.11), 68.8\u00b0(0.19), 75.6\u00b0(0.17), 77.9\u00b0(0.16), 84.3\u00b0(0.16), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138064", "output": "2.81 2.81 5.64\n90 90 90\nAg 0.500 0.500 0.615\nC 0.000 0.000 0.095\nO 0.000 0.000 0.309\nO 0.500 0.500 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CuN2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.1), 27.4\u00b0(0.12), 30.1\u00b0(1.0), 31.0\u00b0(0.77), 41.8\u00b0(0.15), 44.4\u00b0(0.26), 52.8\u00b0(0.2), 54.6\u00b0(0.41), 62.5\u00b0(0.12), 64.6\u00b0(0.08), 73.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102821", "output": "4.08 4.08 7.13\n106 106 89\nBa 0.850 0.850 0.201\nBa 0.150 0.150 0.799\nCu 0.500 0.500 0.500\nN 0.361 0.361 0.222\nN 0.639 0.639 0.778"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2B3Cl.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.64), 28.9\u00b0(0.18), 29.3\u00b0(1.0), 32.6\u00b0(0.77), 35.3\u00b0(0.7), 38.5\u00b0(0.63), 51.2\u00b0(0.33), 55.4\u00b0(0.39), 60.1\u00b0(0.16), 62.0\u00b0(0.09), 63.7\u00b0(0.1), 65.8\u00b0(0.1), 82.7\u00b0(0.1), 84.5\u00b0(0.09), 86.0\u00b0(0.1), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56887", "output": "3.57 3.57 17.88\n90 90 120\nPr 0.667 0.333 0.372\nPr 0.333 0.667 0.872\nPr 0.667 0.333 0.128\nPr 0.333 0.667 0.628\nB 0.834 0.166 0.750\nB 0.166 0.333 0.250\nB 0.667 0.834 0.250\nB 0.333 0.166 0.750\nB 0.834 0.667 0.750\nB 0.166 0.834 0.250\nCl 0.000 0.000 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmPd3.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 43.3\u00b0(0.45), 63.0\u00b0(0.29), 75.5\u00b0(0.36), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126503", "output": "4.18 4.18 4.18\n90 90 90\nPm 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe4O5F3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 29.2\u00b0(0.77), 36.9\u00b0(0.72), 38.9\u00b0(0.08), 40.6\u00b0(0.14), 43.3\u00b0(0.12), 52.0\u00b0(0.16), 52.6\u00b0(0.4), 57.0\u00b0(0.31), 60.6\u00b0(0.16), 65.2\u00b0(0.11), 69.1\u00b0(0.16), 69.5\u00b0(0.15), 71.1\u00b0(0.08), 73.0\u00b0(0.08), 87.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140986", "output": "5.46 5.46 4.68\n83 83 63\nFe 0.012 0.012 0.532\nFe 0.502 0.502 0.498\nFe 0.478 0.012 0.990\nFe 0.012 0.478 0.990\nO 0.154 0.154 0.810\nO 0.152 0.650 0.697\nO 0.650 0.152 0.697\nO 0.858 0.343 0.307\nO 0.343 0.858 0.307\nF 0.644 0.644 0.793\nF 0.360 0.360 0.211\nF 0.834 0.834 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au3N.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.26), 31.5\u00b0(0.21), 38.9\u00b0(1.0), 45.2\u00b0(0.48), 50.9\u00b0(0.13), 56.2\u00b0(0.1), 65.9\u00b0(0.31), 70.4\u00b0(0.06), 79.2\u00b0(0.38), 83.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126908", "output": "4.01 4.01 4.01\n90 90 90\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMn2Si2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.42), 31.5\u00b0(0.07), 33.6\u00b0(0.79), 35.8\u00b0(1.0), 45.1\u00b0(0.4), 48.3\u00b0(0.21), 57.4\u00b0(0.43), 61.5\u00b0(0.22), 65.7\u00b0(0.12), 77.1\u00b0(0.2), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15513", "output": "4.02 4.02 6.04\n109 109 89\nLa 0.000 0.000 0.000\nMn 0.250 0.750 0.500\nMn 0.750 0.250 0.500\nSi 0.630 0.630 0.260\nSi 0.370 0.370 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAlSe.\nThe XRD pattern shows main peaks at: 10.6\u00b0(1.0), 21.3\u00b0(0.15), 30.9\u00b0(0.85), 32.1\u00b0(0.39), 32.7\u00b0(0.29), 37.8\u00b0(0.14), 44.2\u00b0(0.35), 45.1\u00b0(0.56), 45.6\u00b0(0.11), 49.5\u00b0(0.06), 54.1\u00b0(0.09), 55.7\u00b0(0.33), 63.6\u00b0(0.06), 64.3\u00b0(0.11), 73.0\u00b0(0.15), 73.7\u00b0(0.15), 82.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139334", "output": "2.90 2.90 8.35\n90 90 90\nMg 0.000 0.000 0.015\nAl 0.000 0.000 0.367\nSe 0.000 0.000 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPb3.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.07), 25.9\u00b0(0.06), 31.8\u00b0(1.0), 36.9\u00b0(0.51), 53.2\u00b0(0.35), 63.3\u00b0(0.43), 66.5\u00b0(0.12), 78.5\u00b0(0.06), 87.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7962", "output": "4.87 4.87 4.87\n90 90 90\nY 0.000 0.000 0.000\nPb 0.500 0.500 0.000\nPb 0.500 0.000 0.500\nPb 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YUO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.25), 28.9\u00b0(1.0), 30.2\u00b0(0.07), 33.5\u00b0(0.28), 38.5\u00b0(0.08), 48.1\u00b0(0.48), 57.1\u00b0(0.36), 59.9\u00b0(0.09), 70.3\u00b0(0.05), 77.9\u00b0(0.13), 80.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52278", "output": "6.54 5.36 5.36\n90 65 65\nY 0.500 0.750 0.250\nY 0.000 0.000 0.000\nU 0.500 0.250 0.750\nU 0.000 0.500 0.500\nO 0.750 0.375 0.386\nO 0.750 0.875 0.864\nO 0.750 0.875 0.386\nO 0.750 0.375 0.864\nO 0.250 0.136 0.625\nO 0.250 0.614 0.125\nO 0.250 0.614 0.625\nO 0.250 0.136 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Ru.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.39), 23.3\u00b0(0.26), 32.8\u00b0(0.19), 38.3\u00b0(0.11), 39.0\u00b0(0.09), 40.8\u00b0(1.0), 41.3\u00b0(0.07), 43.9\u00b0(0.51), 44.6\u00b0(0.11), 54.0\u00b0(0.15), 57.0\u00b0(0.08), 60.2\u00b0(0.06), 63.8\u00b0(0.07), 65.0\u00b0(0.15), 72.0\u00b0(0.19), 84.0\u00b0(0.06), 85.0\u00b0(0.18), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154399", "output": "6.53 6.53 6.79\n90 90 90\nGa 0.000 0.500 0.000\nGa 0.000 0.500 0.500\nGa 0.500 0.000 0.500\nGa 0.500 0.000 0.000\nGa 0.154 0.154 0.265\nGa 0.846 0.846 0.265\nGa 0.346 0.654 0.765\nGa 0.654 0.346 0.765\nGa 0.346 0.654 0.235\nGa 0.654 0.346 0.235\nGa 0.154 0.154 0.735\nGa 0.846 0.846 0.735\nRu 0.340 0.340 0.000\nRu 0.660 0.660 0.000\nRu 0.160 0.840 0.500\nRu 0.840 0.160 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSeBr.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.69), 34.0\u00b0(1.0), 43.9\u00b0(0.97), 55.3\u00b0(0.08), 60.9\u00b0(0.18), 66.5\u00b0(0.3), 67.8\u00b0(0.27), 71.7\u00b0(0.12), 78.1\u00b0(0.17), 86.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117777", "output": "5.27 5.27 3.32\n90 90 120\nCd 0.333 0.667 0.000\nSe 0.667 0.333 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCdN3O6.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.73), 21.9\u00b0(0.87), 31.2\u00b0(0.91), 35.0\u00b0(0.63), 38.5\u00b0(1.0), 44.7\u00b0(0.32), 47.6\u00b0(0.19), 50.3\u00b0(0.21), 58.0\u00b0(0.08), 60.4\u00b0(0.52), 65.1\u00b0(0.11), 67.3\u00b0(0.09), 69.6\u00b0(0.13), 73.9\u00b0(0.19), 76.1\u00b0(0.09), 78.2\u00b0(0.12), 82.4\u00b0(0.09), 86.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34752", "output": "5.73 5.73 5.73\n90 90 90\nK 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nN 0.500 0.500 0.000\nN 0.500 0.000 0.500\nN 0.000 0.500 0.500\nO 0.500 0.000 0.718\nO 0.000 0.718 0.500\nO 0.000 0.282 0.500\nO 0.500 0.000 0.282\nO 0.282 0.500 0.000\nO 0.718 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Nb.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.18), 22.1\u00b0(0.16), 27.1\u00b0(1.0), 31.4\u00b0(0.5), 35.3\u00b0(0.1), 38.8\u00b0(0.07), 45.1\u00b0(0.35), 48.0\u00b0(0.05), 53.4\u00b0(0.43), 56.0\u00b0(0.12), 65.6\u00b0(0.05), 72.4\u00b0(0.16), 74.6\u00b0(0.15), 83.2\u00b0(0.1), 89.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125863", "output": "5.69 5.69 5.69\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nNb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdNiGe.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.11), 34.4\u00b0(1.0), 34.8\u00b0(0.3), 39.1\u00b0(0.2), 41.7\u00b0(0.23), 42.6\u00b0(0.32), 55.4\u00b0(0.15), 56.3\u00b0(0.1), 58.4\u00b0(0.12), 65.1\u00b0(0.05), 67.8\u00b0(0.17), 71.4\u00b0(0.12), 73.3\u00b0(0.08), 76.7\u00b0(0.05), 80.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144475", "output": "4.34 7.30 7.28\n90 90 90\nNd 0.250 0.705 0.988\nNd 0.750 0.295 0.012\nNd 0.750 0.205 0.512\nNd 0.250 0.795 0.488\nNi 0.250 0.081 0.194\nNi 0.750 0.919 0.806\nNi 0.750 0.581 0.306\nNi 0.250 0.419 0.694\nGe 0.250 0.411 0.305\nGe 0.750 0.589 0.695\nGe 0.750 0.911 0.195\nGe 0.250 0.089 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd4S5.\nThe XRD pattern shows main peaks at: 5.5\u00b0(0.07), 27.5\u00b0(0.44), 32.0\u00b0(1.0), 45.6\u00b0(0.38), 54.1\u00b0(0.07), 56.8\u00b0(0.18), 75.7\u00b0(0.14), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106730", "output": "16.16 16.16 16.16\n14 14 14\nSr 0.000 0.000 0.000\nCd 0.597 0.597 0.597\nCd 0.199 0.199 0.199\nCd 0.801 0.801 0.801\nCd 0.403 0.403 0.403\nS 0.705 0.705 0.705\nS 0.500 0.500 0.500\nS 0.102 0.102 0.102\nS 0.295 0.295 0.295\nS 0.898 0.898 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSi3C3N.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.17), 17.3\u00b0(0.16), 24.0\u00b0(0.14), 33.2\u00b0(0.68), 35.1\u00b0(0.44), 37.7\u00b0(1.0), 48.0\u00b0(0.05), 49.1\u00b0(0.25), 59.3\u00b0(0.35), 64.7\u00b0(0.29), 69.6\u00b0(0.05), 70.8\u00b0(0.21), 72.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91584", "output": "3.11 5.12 5.40\n89 90 90\nGa 0.500 0.509 0.837\nSi 0.000 0.008 0.663\nSi 0.000 0.498 0.335\nSi 0.500 0.001 0.169\nC 0.500 0.904 0.830\nC 0.500 0.371 0.185\nC 0.000 0.872 0.335\nN 0.000 0.366 0.646"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCo2Ge.\nThe XRD pattern shows main peaks at: 44.5\u00b0(1.0), 64.7\u00b0(0.17), 81.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41579", "output": "4.08 4.08 4.08\n60 60 60\nV 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nCo 1.000 1.000 1.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnGaFeW.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.21), 30.5\u00b0(0.19), 43.7\u00b0(1.0), 54.2\u00b0(0.06), 63.5\u00b0(0.16), 80.2\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191198", "output": "4.14 4.14 4.14\n59 59 59\nMn 0.500 0.500 0.500\nGa 0.250 0.250 0.250\nW 0.750 0.750 0.750\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NiOsO6.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.34), 22.0\u00b0(0.05), 22.8\u00b0(0.08), 31.9\u00b0(1.0), 32.5\u00b0(0.5), 37.1\u00b0(0.06), 38.2\u00b0(0.13), 44.8\u00b0(0.16), 46.7\u00b0(0.27), 50.2\u00b0(0.06), 56.5\u00b0(0.21), 57.7\u00b0(0.37), 66.7\u00b0(0.19), 68.1\u00b0(0.08), 74.5\u00b0(0.09), 77.5\u00b0(0.09), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150844", "output": "5.61 5.61 5.61\n121 121 87\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nNi 0.000 0.000 0.000\nOs 0.500 0.500 0.000\nO 0.744 0.744 0.000\nO 0.256 0.256 0.000\nO 0.792 0.698 0.489\nO 0.208 0.302 0.511\nO 0.302 0.792 0.094\nO 0.698 0.208 0.906"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc3Os.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.1), 37.6\u00b0(0.23), 41.2\u00b0(0.24), 43.1\u00b0(1.0), 57.1\u00b0(0.14), 68.0\u00b0(0.16), 76.5\u00b0(0.19), 82.7\u00b0(0.21), 84.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191809", "output": "5.52 5.52 4.38\n90 90 120\nOs 0.333 0.667 0.250\nOs 0.667 0.333 0.750\nTc 0.834 0.166 0.250\nTc 0.166 0.834 0.750\nTc 0.834 0.668 0.250\nTc 0.166 0.332 0.750\nTc 0.332 0.166 0.250\nTc 0.668 0.834 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2YbS4.\nThe XRD pattern shows main peaks at: 26.2\u00b0(1.0), 34.0\u00b0(0.84), 40.5\u00b0(0.22), 48.9\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53358", "output": "7.22 7.22 7.22\n109 109 109\nTb 0.250 0.628 0.378\nTb 0.622 0.372 0.250\nTb 0.750 0.872 0.122\nTb 0.878 0.128 0.750\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nS 0.997 0.855 0.496\nS 0.996 0.355 0.497\nS 0.503 0.999 0.858\nS 0.142 0.145 0.141\nS 0.358 0.499 0.003\nS 0.641 0.645 0.642\nS 0.504 0.001 0.359\nS 0.859 0.501 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSBr.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.44), 20.9\u00b0(0.64), 23.4\u00b0(0.5), 25.1\u00b0(0.3), 26.0\u00b0(0.66), 29.9\u00b0(1.0), 30.3\u00b0(0.44), 32.1\u00b0(0.13), 33.4\u00b0(0.61), 36.4\u00b0(0.65), 37.3\u00b0(0.36), 40.2\u00b0(0.3), 41.6\u00b0(0.24), 43.1\u00b0(0.24), 43.9\u00b0(0.21), 45.5\u00b0(0.19), 45.9\u00b0(0.29), 47.2\u00b0(0.18), 49.8\u00b0(0.15), 63.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12732", "output": "6.93 7.11 6.97\n90 99 90\nNd 0.289 0.036 0.683\nNd 0.211 0.536 0.317\nNd 0.711 0.964 0.317\nNd 0.789 0.464 0.683\nS 0.007 0.760 0.555\nS 0.507 0.740 0.555\nS 0.993 0.240 0.445\nS 0.493 0.260 0.445\nBr 0.783 0.611 0.087\nBr 0.283 0.889 0.087\nBr 0.217 0.389 0.913\nBr 0.717 0.111 0.913"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSiPd2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.24), 27.8\u00b0(0.14), 32.3\u00b0(0.69), 32.8\u00b0(0.74), 34.9\u00b0(0.46), 35.7\u00b0(0.91), 37.3\u00b0(1.0), 39.4\u00b0(0.35), 40.8\u00b0(0.65), 42.2\u00b0(0.34), 43.8\u00b0(0.26), 44.1\u00b0(0.38), 52.4\u00b0(0.14), 53.2\u00b0(0.19), 62.8\u00b0(0.14), 64.8\u00b0(0.13), 65.3\u00b0(0.46), 72.7\u00b0(0.13), 77.9\u00b0(0.19), 79.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119017", "output": "5.49 6.98 7.24\n90 90 90\nTm 0.359 0.750 0.027\nTm 0.141 0.750 0.527\nTm 0.641 0.250 0.973\nTm 0.859 0.250 0.473\nSi 0.641 0.750 0.380\nSi 0.859 0.750 0.880\nSi 0.359 0.250 0.620\nSi 0.141 0.250 0.120\nPd 0.908 0.551 0.181\nPd 0.592 0.949 0.681\nPd 0.092 0.051 0.819\nPd 0.408 0.449 0.319\nPd 0.092 0.449 0.819\nPd 0.408 0.051 0.319\nPd 0.908 0.949 0.181\nPd 0.592 0.551 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGePt2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.4), 27.8\u00b0(0.12), 34.9\u00b0(0.73), 36.2\u00b0(1.0), 37.4\u00b0(0.14), 47.3\u00b0(0.17), 50.2\u00b0(0.26), 52.1\u00b0(0.05), 54.0\u00b0(0.1), 60.1\u00b0(0.08), 63.4\u00b0(0.37), 65.9\u00b0(0.14), 71.4\u00b0(0.1), 73.7\u00b0(0.08), 76.8\u00b0(0.07), 82.0\u00b0(0.06), 84.2\u00b0(0.11), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182454", "output": "3.63 3.63 6.80\n90 90 90\nBa 0.500 0.500 0.598\nGe 0.000 -0.000 0.956\nPt -0.000 -0.000 0.313\nPt 0.500 0.500 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2VRh.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 31.7\u00b0(0.12), 45.5\u00b0(0.86), 53.9\u00b0(0.43), 66.3\u00b0(0.13), 73.1\u00b0(0.15), 84.1\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69864", "output": "3.99 3.99 3.99\n119 119 90\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nV 0.750 0.250 0.500\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuO2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.06), 31.0\u00b0(0.39), 35.3\u00b0(0.63), 37.9\u00b0(1.0), 41.9\u00b0(0.08), 47.0\u00b0(0.12), 53.0\u00b0(0.17), 61.7\u00b0(0.31), 70.6\u00b0(0.21), 73.2\u00b0(0.06), 74.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7692", "output": "3.01 3.01 11.55\n90 90 120\nGa 0.000 0.000 0.000\nGa 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nO 0.667 0.333 0.588\nO 0.333 0.667 0.088\nO 0.667 0.333 0.912\nO 0.333 0.667 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiO2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.97), 26.1\u00b0(0.07), 32.1\u00b0(1.0), 34.8\u00b0(0.52), 39.6\u00b0(0.05), 41.8\u00b0(0.12), 51.9\u00b0(0.14), 53.7\u00b0(0.06), 57.2\u00b0(0.15), 59.0\u00b0(0.07), 64.0\u00b0(0.21), 67.2\u00b0(0.08), 68.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85546", "output": "7.55 7.55 7.55\n43 43 43\nLi 0.500 0.500 0.500\nLi 0.167 0.167 0.167\nLi 0.833 0.833 0.833\nNi 0.000 0.000 0.000\nNi 0.667 0.667 0.667\nNi 0.333 0.333 0.333\nO 0.919 0.919 0.919\nO 0.081 0.081 0.081\nO 0.586 0.586 0.586\nO 0.748 0.748 0.748\nO 0.252 0.252 0.252\nO 0.414 0.414 0.414"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6CrCd.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.49), 24.3\u00b0(0.3), 28.5\u00b0(0.06), 33.1\u00b0(0.27), 33.9\u00b0(0.15), 36.0\u00b0(0.26), 37.8\u00b0(1.0), 39.8\u00b0(0.11), 49.7\u00b0(0.16), 59.1\u00b0(0.15), 65.9\u00b0(0.18), 71.2\u00b0(0.18), 72.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92868", "output": "6.25 6.25 4.99\n90 90 119\nMg 0.168 0.836 0.250\nMg 0.664 0.332 0.250\nMg 0.666 0.834 0.250\nMg 0.331 0.656 0.750\nMg 0.844 0.169 0.750\nMg 0.833 0.667 0.750\nCr 0.164 0.336 0.250\nCd 0.331 0.169 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbOF2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(1.0), 30.9\u00b0(0.39), 36.0\u00b0(0.43), 36.5\u00b0(0.1), 44.2\u00b0(0.52), 48.1\u00b0(0.29), 48.5\u00b0(0.64), 58.6\u00b0(0.11), 64.3\u00b0(0.15), 65.3\u00b0(0.21), 67.4\u00b0(0.11), 73.0\u00b0(0.07), 74.0\u00b0(0.07), 76.0\u00b0(0.1), 84.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136597", "output": "2.90 2.90 4.93\n90 90 90\nNb 0.500 0.500 0.603\nO 0.000 0.000 0.817\nF 0.000 0.000 0.384\nF 0.500 0.500 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3B4W.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.87), 20.9\u00b0(0.5), 26.1\u00b0(0.63), 29.8\u00b0(0.23), 31.8\u00b0(0.53), 33.9\u00b0(0.31), 36.6\u00b0(0.96), 38.1\u00b0(0.27), 38.6\u00b0(0.42), 40.2\u00b0(1.0), 44.1\u00b0(0.94), 45.4\u00b0(0.47), 45.7\u00b0(0.43), 49.1\u00b0(0.4), 53.1\u00b0(0.26), 55.2\u00b0(0.25), 55.5\u00b0(0.22), 61.8\u00b0(0.24), 74.0\u00b0(0.27), 74.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178116", "output": "3.00 4.26 5.63\n89 90 90\nMn 0.250 0.123 0.173\nMn 0.750 0.623 0.321\nMn 0.750 0.882 0.828\nB 0.250 0.881 0.525\nB 0.250 0.621 0.043\nB 0.750 0.095 0.454\nB 0.750 0.399 0.981\nW 0.250 0.377 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2NiP2.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.05), 28.1\u00b0(0.37), 30.5\u00b0(0.07), 34.2\u00b0(1.0), 38.9\u00b0(0.73), 44.3\u00b0(0.1), 48.1\u00b0(0.62), 60.4\u00b0(0.2), 63.5\u00b0(0.15), 80.7\u00b0(0.16), 83.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150635", "output": "3.78 3.78 13.10\n90 90 120\nZr 0.333 0.667 0.110\nZr 0.667 0.333 0.610\nZr 0.667 0.333 0.890\nZr 0.333 0.667 0.390\nNi 1.000 0.000 0.250\nNi 0.000 1.000 0.750\nP 0.000 0.000 0.000\nP 0.000 0.000 0.500\nP 0.333 0.667 0.750\nP 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SiAg.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.31), 24.6\u00b0(0.08), 35.1\u00b0(1.0), 41.4\u00b0(0.17), 50.5\u00b0(0.16), 55.4\u00b0(0.07), 63.0\u00b0(0.29), 74.2\u00b0(0.09), 84.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161353", "output": "5.11 5.11 5.11\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nSi 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2OsPd.\nThe XRD pattern shows main peaks at: 37.8\u00b0(1.0), 54.5\u00b0(0.16), 68.3\u00b0(0.35), 80.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41486", "output": "4.76 4.76 4.76\n60 60 59\nLu 0.000 1.000 1.000\nLu 0.500 0.500 0.500\nOs 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3B.\nThe XRD pattern shows main peaks at: 29.3\u00b0(1.0), 34.0\u00b0(0.61), 48.8\u00b0(0.33), 58.0\u00b0(0.39), 60.8\u00b0(0.1), 71.5\u00b0(0.07), 79.0\u00b0(0.11), 81.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122826", "output": "3.74 3.74 9.11\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.167\nSm 0.667 0.333 0.833\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCuS2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.15), 29.9\u00b0(0.17), 30.7\u00b0(1.0), 31.9\u00b0(0.34), 36.5\u00b0(0.22), 39.6\u00b0(0.23), 47.0\u00b0(0.68), 51.2\u00b0(0.42), 53.8\u00b0(0.58), 63.2\u00b0(0.11), 74.2\u00b0(0.15), 77.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79229", "output": "3.41 3.41 6.29\n74 74 60\nFe 0.001 0.001 0.998\nCu 0.854 0.854 0.439\nS 0.731 0.731 0.807\nS 0.262 0.262 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnHCl.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.93), 27.2\u00b0(1.0), 37.2\u00b0(0.58), 43.7\u00b0(0.71), 50.9\u00b0(0.12), 52.3\u00b0(0.74), 56.1\u00b0(0.11), 58.7\u00b0(0.15), 62.3\u00b0(0.12), 73.7\u00b0(0.26), 80.3\u00b0(0.1), 86.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118023", "output": "4.14 4.14 3.28\n90 90 120\nMn 0.667 0.333 0.000\nH 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CePd3S4.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.08), 29.7\u00b0(0.97), 32.6\u00b0(1.0), 37.8\u00b0(0.14), 46.7\u00b0(0.18), 48.8\u00b0(0.24), 50.7\u00b0(0.55), 54.5\u00b0(0.33), 63.3\u00b0(0.22), 65.0\u00b0(0.13), 76.1\u00b0(0.18), 77.7\u00b0(0.16), 80.7\u00b0(0.19), 89.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153294", "output": "6.73 6.73 6.73\n90 90 90\nCe 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nPd 0.250 0.500 0.000\nPd 0.750 0.500 0.000\nPd 0.000 0.250 0.500\nPd 0.000 0.750 0.500\nPd 0.500 0.000 0.250\nPd 0.500 0.000 0.750\nS 0.250 0.250 0.250\nS 0.750 0.750 0.250\nS 0.750 0.250 0.750\nS 0.250 0.750 0.750\nS 0.750 0.750 0.750\nS 0.250 0.250 0.750\nS 0.250 0.750 0.250\nS 0.750 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMn2Mo2H3O10.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.14), 17.2\u00b0(1.0), 18.6\u00b0(0.13), 24.2\u00b0(0.29), 25.2\u00b0(0.79), 27.1\u00b0(0.75), 27.6\u00b0(0.15), 29.2\u00b0(0.66), 30.5\u00b0(0.28), 31.6\u00b0(0.44), 33.8\u00b0(0.91), 35.1\u00b0(0.18), 38.2\u00b0(0.12), 40.4\u00b0(0.12), 47.6\u00b0(0.14), 51.4\u00b0(0.18), 52.4\u00b0(0.39), 55.9\u00b0(0.17), 56.9\u00b0(0.19), 58.3\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168410", "output": "5.73 5.73 7.64\n68 68 68\nNa 0.504 0.496 0.500\nMn 0.505 0.995 1.000\nMn 0.005 0.495 0.000\nMo 0.088 0.079 0.706\nMo 0.921 0.912 0.294\nH 0.327 0.318 0.228\nH 0.505 0.495 0.000\nH 0.682 0.673 0.772\nO 0.248 0.239 0.475\nO 0.361 0.352 0.084\nO 0.174 0.165 0.881\nO 0.264 0.810 0.263\nO 0.190 0.736 0.737\nO 0.819 0.255 0.263\nO 0.745 0.181 0.737\nO 0.835 0.826 0.119\nO 0.648 0.639 0.916\nO 0.761 0.752 0.525"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 43.9\u00b0(1.0), 75.2\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25306", "output": "2.53 2.53 2.53\n60 59 59\nC 0.875 0.875 0.875\nC 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(1.0), 30.8\u00b0(0.47), 36.3\u00b0(0.87), 39.3\u00b0(0.27), 44.4\u00b0(0.06), 46.4\u00b0(0.14), 50.5\u00b0(0.33), 54.1\u00b0(0.27), 56.3\u00b0(0.17), 60.5\u00b0(0.06), 66.9\u00b0(0.14), 77.1\u00b0(0.09), 85.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19982", "output": "6.42 6.42 6.42\n30 30 30\nNb 0.000 0.000 0.000\nS 0.751 0.751 0.751\nS 0.249 0.249 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa3Rh.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.06), 28.0\u00b0(0.06), 34.5\u00b0(1.0), 40.1\u00b0(0.46), 57.9\u00b0(0.32), 69.2\u00b0(0.41), 72.8\u00b0(0.11), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125721", "output": "4.50 4.50 4.50\n90 90 90\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Ga.\nThe XRD pattern shows main peaks at: 43.2\u00b0(1.0), 44.8\u00b0(0.31), 50.8\u00b0(0.64), 73.6\u00b0(0.2), 75.8\u00b0(0.11), 89.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104720", "output": "2.57 2.57 8.23\n90 81 120\nMn 0.491 0.245 0.264\nMn 0.000 0.500 0.500\nMn 0.509 0.755 0.736\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNiO3.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.14), 34.0\u00b0(1.0), 41.9\u00b0(0.16), 48.8\u00b0(0.3), 55.0\u00b0(0.08), 60.8\u00b0(0.38), 71.5\u00b0(0.18), 81.6\u00b0(0.17), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110045", "output": "3.73 3.73 3.73\n90 90 90\nTb 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaRhO.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.25), 33.8\u00b0(1.0), 42.9\u00b0(0.14), 46.2\u00b0(0.32), 51.0\u00b0(0.08), 58.5\u00b0(0.2), 64.9\u00b0(0.21), 72.8\u00b0(0.11), 77.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179148", "output": "3.93 3.93 4.22\n90 90 119\nBa -0.000 0.000 0.000\nRh 0.667 0.333 0.500\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdScO3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.39), 24.7\u00b0(0.17), 30.7\u00b0(0.19), 31.4\u00b0(1.0), 32.0\u00b0(0.23), 32.7\u00b0(0.1), 38.1\u00b0(0.1), 39.2\u00b0(0.15), 40.4\u00b0(0.07), 45.0\u00b0(0.24), 46.4\u00b0(0.11), 51.0\u00b0(0.16), 55.0\u00b0(0.09), 55.5\u00b0(0.09), 56.6\u00b0(0.23), 61.2\u00b0(0.09), 65.5\u00b0(0.1), 74.3\u00b0(0.08), 82.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59137", "output": "5.60 5.83 8.05\n90 90 90\nNd 0.015 0.943 0.250\nNd 0.515 0.557 0.750\nNd 0.485 0.443 0.250\nNd 0.985 0.057 0.750\nSc 0.000 0.500 0.000\nSc 0.500 0.000 0.000\nSc 0.500 0.000 0.500\nSc 0.000 0.500 0.500\nO 0.802 0.800 0.943\nO 0.302 0.700 0.057\nO 0.302 0.700 0.443\nO 0.802 0.800 0.557\nO 0.198 0.200 0.057\nO 0.391 0.960 0.750\nO 0.109 0.460 0.750\nO 0.609 0.040 0.250\nO 0.198 0.200 0.443\nO 0.891 0.540 0.250\nO 0.698 0.300 0.943\nO 0.698 0.300 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCoC.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.32), 27.0\u00b0(0.09), 35.4\u00b0(0.51), 37.0\u00b0(1.0), 45.1\u00b0(0.16), 50.9\u00b0(0.22), 55.8\u00b0(0.08), 57.4\u00b0(0.07), 58.6\u00b0(0.05), 62.0\u00b0(0.05), 64.6\u00b0(0.39), 67.8\u00b0(0.16), 74.8\u00b0(0.07), 78.9\u00b0(0.11), 84.2\u00b0(0.05), 85.6\u00b0(0.08), 86.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18281", "output": "3.59 3.59 6.59\n90 90 90\nLu 0.000 0.000 0.750\nLu 0.000 0.000 0.250\nCo 0.500 0.500 0.000\nCo 0.500 0.500 0.500\nC 0.500 0.000 0.500\nC 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPa3.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.23), 27.3\u00b0(0.2), 33.7\u00b0(1.0), 39.1\u00b0(0.51), 43.9\u00b0(0.13), 48.3\u00b0(0.09), 56.4\u00b0(0.37), 60.2\u00b0(0.07), 67.3\u00b0(0.43), 70.8\u00b0(0.12), 77.4\u00b0(0.05), 83.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125699", "output": "4.61 4.61 4.61\n90 90 90\nMg 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiRuO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 33.2\u00b0(0.5), 41.0\u00b0(0.05), 47.7\u00b0(0.22), 53.7\u00b0(0.37), 59.3\u00b0(0.19), 69.7\u00b0(0.14), 74.6\u00b0(0.16), 79.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110818", "output": "3.82 3.82 3.82\n90 90 90\nLi 0.000 0.000 0.000\nRu 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPmZn2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.19), 35.2\u00b0(1.0), 43.5\u00b0(0.06), 50.7\u00b0(0.19), 57.2\u00b0(0.08), 63.3\u00b0(0.35), 74.5\u00b0(0.12), 85.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39844", "output": "5.09 5.09 5.09\n60 60 60\nYb 0.750 0.750 0.750\nPm 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTiO3.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.11), 23.9\u00b0(0.07), 29.1\u00b0(1.0), 33.3\u00b0(0.24), 34.0\u00b0(0.25), 38.0\u00b0(0.15), 48.3\u00b0(0.18), 48.8\u00b0(0.27), 56.9\u00b0(0.19), 57.9\u00b0(0.23), 60.4\u00b0(0.14), 71.5\u00b0(0.07), 78.2\u00b0(0.13), 80.0\u00b0(0.08), 81.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92467", "output": "3.73 3.73 5.39\n89 89 90\nK -0.000 0.000 0.007\nTi 0.500 0.500 0.498\nO -0.000 0.500 0.608\nO 0.500 -0.000 0.608\nO 0.500 0.500 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSiAg2S4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.26), 22.4\u00b0(0.12), 26.5\u00b0(0.83), 27.1\u00b0(0.44), 27.7\u00b0(0.76), 29.4\u00b0(0.19), 29.9\u00b0(1.0), 30.5\u00b0(0.52), 33.0\u00b0(0.22), 38.6\u00b0(0.22), 39.1\u00b0(0.15), 40.8\u00b0(0.15), 46.3\u00b0(0.31), 47.5\u00b0(0.58), 50.4\u00b0(0.38), 54.6\u00b0(0.15), 55.8\u00b0(0.29), 56.5\u00b0(0.14), 70.9\u00b0(0.1), 72.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137244", "output": "6.58 6.45 10.12\n50 90 90\nFe 0.683 0.602 0.678\nFe 0.317 0.602 0.178\nSi 0.183 0.357 0.926\nSi 0.817 0.357 0.426\nAg 0.676 0.091 0.175\nAg 0.324 0.091 0.675\nAg 0.851 0.853 0.922\nAg 0.149 0.853 0.422\nS 0.870 0.470 0.912\nS 0.130 0.470 0.412\nS 0.315 0.270 0.151\nS 0.685 0.270 0.651\nS 0.801 0.006 0.442\nS 0.199 0.006 0.942\nS 0.657 0.678 0.198\nS 0.343 0.678 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlVPt2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.61), 24.3\u00b0(0.06), 33.9\u00b0(0.52), 36.8\u00b0(0.15), 40.2\u00b0(1.0), 45.2\u00b0(0.39), 47.0\u00b0(0.09), 49.7\u00b0(0.1), 59.6\u00b0(0.16), 60.1\u00b0(0.07), 65.8\u00b0(0.12), 69.5\u00b0(0.14), 72.6\u00b0(0.1), 76.1\u00b0(0.1), 77.9\u00b0(0.07), 80.0\u00b0(0.26), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186872", "output": "2.84 2.84 7.33\n90 90 90\nAl 0.500 0.500 0.627\nV 0.000 -0.000 0.873\nPt 0.000 -0.000 0.405\nPt 0.500 0.500 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2RhPb.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.07), 26.2\u00b0(1.0), 33.8\u00b0(0.05), 40.8\u00b0(0.67), 41.4\u00b0(0.32), 45.0\u00b0(0.13), 48.6\u00b0(0.21), 56.1\u00b0(0.25), 62.8\u00b0(0.1), 65.7\u00b0(0.17), 68.4\u00b0(0.16), 71.2\u00b0(0.07), 77.3\u00b0(0.05), 80.2\u00b0(0.1), 83.2\u00b0(0.09), 85.4\u00b0(0.18), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74714", "output": "4.82 4.82 4.82\n134 134 66\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nRh 0.750 0.250 0.500\nPb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiI.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.99), 25.8\u00b0(0.61), 28.5\u00b0(1.0), 36.4\u00b0(0.33), 44.6\u00b0(0.82), 47.2\u00b0(0.91), 52.2\u00b0(0.5), 53.7\u00b0(0.17), 58.9\u00b0(0.06), 66.9\u00b0(0.33), 72.3\u00b0(0.15), 73.7\u00b0(0.18), 82.1\u00b0(0.13), 84.0\u00b0(0.36), 87.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39387", "output": "4.07 4.07 6.91\n90 90 120\nNi 0.333 0.667 0.369\nNi 0.667 0.333 0.869\nI 0.333 0.667 0.006\nI 0.667 0.333 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSe2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.1), 25.2\u00b0(0.23), 27.5\u00b0(0.11), 28.8\u00b0(0.15), 32.2\u00b0(1.0), 34.1\u00b0(0.56), 37.9\u00b0(0.05), 42.1\u00b0(0.06), 45.7\u00b0(0.31), 47.1\u00b0(0.35), 49.3\u00b0(0.39), 49.9\u00b0(0.21), 59.7\u00b0(0.12), 61.8\u00b0(0.19), 71.4\u00b0(0.12), 81.5\u00b0(0.11), 82.3\u00b0(0.06), 83.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123657", "output": "4.03 3.65 4.81\n90 98 116\nCu 0.000 0.333 0.167\nSe 0.777 0.722 0.443\nSe 0.223 -0.055 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W2C.\nThe XRD pattern shows main peaks at: 33.9\u00b0(0.22), 38.2\u00b0(0.27), 39.1\u00b0(1.0), 52.0\u00b0(0.18), 60.6\u00b0(0.16), 69.6\u00b0(0.2), 73.9\u00b0(0.15), 74.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52591", "output": "3.04 4.71 5.30\n90 90 90\nW 0.500 0.261 0.157\nW 0.000 0.761 0.343\nW 0.000 0.239 0.657\nW 0.500 0.739 0.843\nC 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNbTc2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.05), 39.8\u00b0(1.0), 57.5\u00b0(0.17), 72.2\u00b0(0.33), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40519", "output": "4.53 4.53 4.53\n59 60 60\nSc 0.750 0.750 0.750\nNb 0.250 0.250 0.250\nTc 1.000 -0.000 1.000\nTc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCl2O.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.54), 25.2\u00b0(0.71), 33.2\u00b0(0.08), 34.2\u00b0(1.0), 35.3\u00b0(0.09), 38.5\u00b0(0.18), 46.2\u00b0(0.14), 47.1\u00b0(0.4), 49.3\u00b0(0.16), 52.2\u00b0(0.14), 58.9\u00b0(0.11), 60.1\u00b0(0.1), 61.4\u00b0(0.29), 69.9\u00b0(0.08), 72.1\u00b0(0.06), 74.7\u00b0(0.08), 83.6\u00b0(0.1), 87.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180468", "output": "6.45 6.45 6.45\n148 146 46\nTi 0.000 0.000 0.000\nCl 0.143 0.643 0.500\nCl 0.857 0.357 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu4Ge6Ru7.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.3), 37.6\u00b0(1.0), 43.7\u00b0(0.62), 63.6\u00b0(0.33), 76.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26894", "output": "7.17 7.17 7.17\n109 109 109\nLu 0.500 0.500 0.500\nLu 0.500 0.000 0.000\nLu 0.000 0.500 0.000\nLu 0.000 0.000 0.500\nGe 0.687 0.687 -0.000\nGe 0.687 -0.000 0.687\nGe 0.313 0.000 0.313\nGe 0.000 0.313 0.313\nGe -0.000 0.687 0.687\nGe 0.313 0.313 0.000\nRu 0.250 0.750 0.500\nRu 0.500 0.250 0.750\nRu 0.250 0.500 0.750\nRu 0.750 0.500 0.250\nRu 0.500 0.750 0.250\nRu 0.000 0.000 0.000\nRu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErNiAs.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.17), 34.8\u00b0(1.0), 45.0\u00b0(0.41), 47.6\u00b0(0.12), 58.1\u00b0(0.23), 67.6\u00b0(0.23), 76.4\u00b0(0.2), 80.2\u00b0(0.09), 83.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173022", "output": "3.82 4.03 4.03\n120 90 90\nEr 0.500 0.667 0.333\nNi 0.000 0.333 0.667\nAs -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4SrRu.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.17), 24.9\u00b0(0.19), 29.2\u00b0(1.0), 30.6\u00b0(0.57), 35.5\u00b0(0.11), 43.8\u00b0(0.09), 46.6\u00b0(0.41), 51.0\u00b0(0.37), 59.9\u00b0(0.14), 60.7\u00b0(0.22), 71.6\u00b0(0.25), 75.0\u00b0(0.06), 82.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64612", "output": "7.16 7.16 7.16\n60 60 60\nBa 0.132 0.623 0.623\nBa 0.623 0.623 0.623\nBa 0.623 0.132 0.623\nBa 0.623 0.623 0.132\nSr 0.000 0.000 0.000\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBi5.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.07), 24.0\u00b0(0.26), 28.4\u00b0(1.0), 34.5\u00b0(0.29), 39.2\u00b0(0.5), 41.8\u00b0(0.23), 44.0\u00b0(0.09), 49.1\u00b0(0.25), 53.2\u00b0(0.09), 58.7\u00b0(0.08), 60.4\u00b0(0.22), 64.6\u00b0(0.22), 68.1\u00b0(0.09), 71.1\u00b0(0.09), 72.9\u00b0(0.09), 84.3\u00b0(0.06), 87.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131609", "output": "4.59 4.59 10.29\n90 90 120\nLi 0.000 0.000 0.250\nBi 0.667 0.333 0.127\nBi 0.667 0.333 0.562\nBi 0.333 0.667 0.373\nBi 0.333 0.667 0.938\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCoF6.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 34.5\u00b0(0.39), 37.2\u00b0(0.11), 42.6\u00b0(0.24), 45.4\u00b0(0.16), 51.6\u00b0(0.15), 56.4\u00b0(0.37), 60.1\u00b0(0.21), 65.3\u00b0(0.1), 67.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8349", "output": "5.23 5.23 5.23\n55 55 55\nZn 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nF 0.383 0.083 0.771\nF 0.083 0.771 0.383\nF 0.229 0.617 0.917\nF 0.917 0.229 0.617\nF 0.617 0.917 0.229\nF 0.771 0.383 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In6TeO12.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.33), 30.2\u00b0(1.0), 34.7\u00b0(0.39), 49.4\u00b0(0.26), 50.5\u00b0(0.26), 58.6\u00b0(0.1), 59.5\u00b0(0.21), 59.9\u00b0(0.11), 62.7\u00b0(0.07), 73.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12414", "output": "6.31 6.31 6.31\n98 98 98\nIn 0.141 0.606 0.318\nIn 0.318 0.141 0.606\nIn 0.394 0.682 0.859\nIn 0.859 0.394 0.682\nIn 0.682 0.859 0.394\nIn 0.606 0.318 0.141\nTe 0.000 0.000 0.000\nO 0.041 0.699 0.913\nO 0.699 0.913 0.041\nO 0.824 0.581 0.405\nO 0.301 0.087 0.959\nO 0.913 0.041 0.699\nO 0.595 0.176 0.419\nO 0.419 0.595 0.176\nO 0.176 0.419 0.595\nO 0.405 0.824 0.581\nO 0.581 0.405 0.824\nO 0.959 0.301 0.087\nO 0.087 0.959 0.301"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlWO3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.95), 31.8\u00b0(1.0), 39.3\u00b0(0.11), 45.6\u00b0(0.32), 51.4\u00b0(0.44), 56.7\u00b0(0.42), 66.5\u00b0(0.2), 71.1\u00b0(0.15), 75.6\u00b0(0.12), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92509", "output": "3.98 3.98 3.98\n89 90 90\nAl 0.000 0.000 0.000\nW 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2AgPd.\nThe XRD pattern shows main peaks at: 36.3\u00b0(1.0), 52.3\u00b0(0.16), 65.3\u00b0(0.35), 77.1\u00b0(0.1), 88.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161203", "output": "4.95 4.95 4.95\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuP3.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.55), 24.6\u00b0(1.0), 31.9\u00b0(0.47), 33.1\u00b0(0.33), 37.0\u00b0(0.18), 38.1\u00b0(0.19), 40.7\u00b0(0.78), 46.7\u00b0(0.31), 50.5\u00b0(0.15), 52.6\u00b0(0.38), 54.3\u00b0(0.13), 56.9\u00b0(0.05), 64.3\u00b0(0.19), 66.7\u00b0(0.11), 67.4\u00b0(0.1), 72.3\u00b0(0.16), 73.6\u00b0(0.15), 76.5\u00b0(0.15), 78.5\u00b0(0.05), 81.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42862", "output": "5.61 5.61 5.41\n90 90 120\nPu 0.333 0.667 0.250\nPu 0.667 0.333 0.750\nP 0.194 0.806 0.750\nP 0.611 0.806 0.750\nP 0.194 0.389 0.750\nP 0.806 0.194 0.250\nP 0.389 0.194 0.250\nP 0.806 0.611 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3PO5.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.08), 24.7\u00b0(0.08), 29.5\u00b0(1.0), 32.3\u00b0(0.3), 35.1\u00b0(0.36), 37.0\u00b0(0.85), 39.5\u00b0(0.25), 48.5\u00b0(0.28), 55.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145306", "output": "7.54 7.54 7.54\n122 122 85\nK 0.250 0.250 0.000\nK 0.750 0.750 -0.000\nK 0.685 0.185 0.869\nK 0.315 0.815 0.131\nK 0.185 0.315 0.500\nK 0.815 0.685 0.500\nP 0.750 0.250 0.500\nP 0.250 0.750 0.500\nO 0.956 0.456 0.745\nO 0.456 0.711 0.500\nO 0.789 0.044 0.500\nO 0.044 0.544 0.255\nO 0.000 0.000 0.000\nO 0.289 0.789 0.745\nO 0.500 0.500 0.000\nO 0.211 0.956 0.500\nO 0.711 0.211 0.255\nO 0.544 0.289 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdBO3.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.55), 19.4\u00b0(0.84), 21.1\u00b0(0.62), 22.7\u00b0(0.51), 27.0\u00b0(0.78), 27.9\u00b0(0.85), 32.2\u00b0(1.0), 33.4\u00b0(0.3), 35.3\u00b0(0.29), 37.1\u00b0(0.42), 37.5\u00b0(0.44), 38.5\u00b0(0.22), 39.5\u00b0(0.25), 40.8\u00b0(0.4), 45.2\u00b0(0.4), 47.6\u00b0(0.32), 48.7\u00b0(0.23), 51.0\u00b0(0.27), 54.0\u00b0(0.22), 56.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151837", "output": "5.17 5.14 5.57\n111 75 80\nLi 0.264 0.388 0.961\nLi 0.736 0.612 0.039\nCd 0.239 0.134 0.360\nCd 0.761 0.866 0.640\nB 0.754 0.245 0.216\nB 0.246 0.755 0.784\nO 0.932 0.421 0.249\nO 0.068 0.579 0.751\nO 0.258 -0.045 0.673\nO 0.742 0.045 0.327\nO 0.585 0.272 0.063\nO 0.415 0.728 -0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyInAg2.\nThe XRD pattern shows main peaks at: 36.5\u00b0(1.0), 52.6\u00b0(0.16), 65.7\u00b0(0.33), 77.5\u00b0(0.1), 88.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17869", "output": "4.92 4.92 4.92\n60 60 60\nDy 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nAg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlCl.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.42), 19.4\u00b0(0.26), 22.8\u00b0(1.0), 24.8\u00b0(0.23), 29.3\u00b0(0.19), 30.1\u00b0(0.37), 32.5\u00b0(0.37), 33.9\u00b0(0.1), 37.4\u00b0(0.41), 38.1\u00b0(0.2), 44.3\u00b0(0.24), 46.6\u00b0(0.14), 50.9\u00b0(0.09), 52.5\u00b0(0.18), 55.4\u00b0(0.11), 55.9\u00b0(0.11), 56.4\u00b0(0.12), 60.7\u00b0(0.09), 61.2\u00b0(0.2), 75.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138659", "output": "3.90 3.90 9.16\n90 90 90\nRb 0.000 0.000 0.569\nTl 0.000 0.000 -0.037\nCl 0.000 0.000 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdHg4Se5.\nThe XRD pattern shows main peaks at: 24.8\u00b0(1.0), 28.7\u00b0(0.14), 41.0\u00b0(0.56), 48.5\u00b0(0.33), 59.4\u00b0(0.08), 65.4\u00b0(0.06), 74.7\u00b0(0.08), 80.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173955", "output": "4.40 15.85 4.40\n97 90 97\nCd 0.400 0.800 0.400\nHg 0.999 0.998 0.999\nHg 0.600 0.199 0.600\nHg 0.200 0.401 0.200\nHg 0.801 0.602 0.801\nSe 0.650 0.300 0.150\nSe 0.251 0.501 0.751\nSe 0.851 0.702 0.351\nSe 0.449 0.898 0.949\nSe 0.049 0.099 0.549"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2CCl.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.17), 26.1\u00b0(0.12), 28.7\u00b0(0.56), 29.7\u00b0(0.09), 33.5\u00b0(0.7), 36.0\u00b0(1.0), 39.6\u00b0(0.21), 50.3\u00b0(0.42), 53.4\u00b0(0.21), 61.7\u00b0(0.11), 63.4\u00b0(0.18), 65.8\u00b0(0.25), 71.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191938", "output": "3.63 3.63 7.14\n75 75 60\nY 0.063 0.063 0.812\nY 0.270 0.270 0.189\nC 0.669 0.669 0.994\nCl 0.498 0.498 0.505"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuSe2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(1.0), 20.3\u00b0(0.63), 24.2\u00b0(0.14), 26.3\u00b0(0.94), 30.6\u00b0(0.26), 34.5\u00b0(0.9), 36.0\u00b0(0.22), 39.4\u00b0(0.67), 40.3\u00b0(0.43), 46.8\u00b0(0.36), 48.4\u00b0(0.17), 49.5\u00b0(0.31), 54.1\u00b0(0.18), 54.8\u00b0(0.14), 56.9\u00b0(0.22), 59.4\u00b0(0.18), 65.1\u00b0(0.3), 71.8\u00b0(0.1), 72.7\u00b0(0.11), 83.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120399", "output": "3.68 3.68 8.75\n90 90 90\nRb 0.500 0.500 0.606\nAu 0.000 0.000 0.056\nSe 0.000 0.000 0.363\nSe 0.500 0.500 0.985"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3SbO8.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.1), 20.1\u00b0(1.0), 21.8\u00b0(0.09), 35.4\u00b0(0.52), 37.4\u00b0(0.15), 44.5\u00b0(0.57), 49.3\u00b0(0.15), 62.3\u00b0(0.18), 66.2\u00b0(0.18), 73.7\u00b0(0.05), 79.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30379", "output": "9.48 9.48 13.25\n21 21 36\nMn -0.000 0.500 0.000\nMn 0.500 -0.000 0.000\nMn 0.500 0.500 0.000\nSb -0.000 0.000 -0.000\nO 1.000 1.000 0.262\nO 1.000 0.476 0.277\nO 0.476 1.000 0.277\nO 0.000 0.000 0.738\nO 0.524 0.524 0.229\nO 0.000 0.524 0.723\nO 0.524 0.000 0.723\nO 0.476 0.476 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Se3.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.1), 19.8\u00b0(0.13), 22.7\u00b0(0.14), 26.7\u00b0(0.63), 29.4\u00b0(0.71), 30.4\u00b0(1.0), 32.4\u00b0(0.51), 34.8\u00b0(0.38), 36.4\u00b0(0.16), 37.2\u00b0(0.1), 38.2\u00b0(0.29), 42.6\u00b0(0.18), 44.4\u00b0(0.23), 46.6\u00b0(0.22), 52.2\u00b0(0.19), 54.0\u00b0(0.32), 55.7\u00b0(0.23), 59.5\u00b0(0.15), 61.8\u00b0(0.14), 70.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10126", "output": "6.71 6.71 7.84\n90 90 109\nRb 0.419 0.581 0.828\nRb 0.581 0.419 0.328\nRb 0.903 0.097 0.548\nRb 0.097 0.903 0.048\nSe 0.406 0.082 0.676\nSe 0.594 0.918 0.176\nSe 0.918 0.594 0.676\nSe 0.082 0.406 0.176\nSe 0.788 0.212 -0.005\nSe 0.212 0.788 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(1.0), 30.2\u00b0(0.2), 31.4\u00b0(0.2), 32.0\u00b0(0.35), 34.3\u00b0(0.37), 37.7\u00b0(0.49), 41.1\u00b0(0.34), 44.6\u00b0(0.34), 45.4\u00b0(0.32), 50.2\u00b0(0.18), 50.7\u00b0(0.19), 51.5\u00b0(0.11), 52.6\u00b0(0.21), 60.4\u00b0(0.09), 63.3\u00b0(0.08), 65.2\u00b0(0.11), 74.1\u00b0(0.09), 78.7\u00b0(0.11), 79.4\u00b0(0.09), 82.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50692", "output": "3.07 5.60 5.91\n90 105 90\nLi 0.105 0.750 0.210\nLi 0.895 0.250 0.790\nAg 0.368 0.750 0.736\nAg 0.632 0.250 0.264\nF 0.304 0.250 0.608\nF 0.696 0.750 0.392\nF 0.000 0.000 0.000\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdB.\nThe XRD pattern shows main peaks at: 28.0\u00b0(1.0), 32.6\u00b0(0.21), 43.5\u00b0(0.68), 49.5\u00b0(0.23), 57.9\u00b0(0.11), 60.6\u00b0(0.19), 68.0\u00b0(0.17), 75.4\u00b0(0.11), 79.6\u00b0(0.09), 88.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127724", "output": "3.68 3.68 2.75\n90 90 120\nCd 0.333 0.667 0.250\nB 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPS4.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.74), 23.0\u00b0(0.54), 32.2\u00b0(0.14), 33.8\u00b0(1.0), 34.4\u00b0(0.92), 35.6\u00b0(0.38), 36.7\u00b0(0.43), 44.1\u00b0(0.63), 45.0\u00b0(0.48), 47.1\u00b0(0.26), 51.8\u00b0(0.32), 52.5\u00b0(0.09), 56.0\u00b0(0.91), 59.2\u00b0(0.09), 64.4\u00b0(0.12), 65.1\u00b0(0.14), 69.0\u00b0(0.11), 70.5\u00b0(0.21), 71.2\u00b0(0.1), 72.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135457", "output": "5.56 5.56 3.53\n90 90 92\nAl 0.000 0.000 0.000\nP 0.500 0.500 0.500\nS 0.196 0.196 0.500\nS 0.313 0.687 0.000\nS 0.804 0.804 0.500\nS 0.687 0.313 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CuRh.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.22), 26.4\u00b0(0.17), 31.1\u00b0(1.0), 32.5\u00b0(0.57), 37.7\u00b0(0.13), 41.2\u00b0(0.06), 46.6\u00b0(0.07), 49.6\u00b0(0.37), 54.4\u00b0(0.32), 63.9\u00b0(0.12), 64.8\u00b0(0.22), 76.7\u00b0(0.22), 80.5\u00b0(0.05), 88.7\u00b0(0.07), 89.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66163", "output": "6.75 6.75 6.75\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nCu 0.250 0.250 0.250\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al4Tc.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.11), 17.5\u00b0(0.25), 18.1\u00b0(0.19), 20.2\u00b0(0.17), 22.8\u00b0(0.54), 23.1\u00b0(0.54), 26.8\u00b0(0.46), 27.5\u00b0(0.14), 35.3\u00b0(0.1), 39.6\u00b0(0.4), 39.9\u00b0(0.25), 41.0\u00b0(1.0), 41.8\u00b0(0.65), 42.6\u00b0(0.38), 43.1\u00b0(0.25), 44.8\u00b0(0.22), 45.3\u00b0(0.41), 60.6\u00b0(0.13), 72.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141190", "output": "9.19 9.19 5.17\n86 86 147\nAl 0.853 0.853 0.504\nAl 0.506 0.506 0.146\nAl 0.264 0.417 0.680\nAl 0.417 0.264 0.680\nAl 0.061 0.300 0.215\nAl 0.300 0.061 0.215\nAl 0.940 0.693 0.811\nAl 0.693 0.940 0.811\nAl 0.086 0.555 0.592\nAl 0.555 0.086 0.592\nAl 0.228 0.726 0.071\nAl 0.726 0.228 0.071\nTc 0.014 0.014 0.992\nTc 0.805 0.530 0.332\nTc 0.530 0.805 0.332"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2TeO6.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 32.8\u00b0(0.92), 36.8\u00b0(0.26), 50.1\u00b0(0.72), 53.0\u00b0(0.16), 59.8\u00b0(0.18), 63.7\u00b0(0.2), 75.9\u00b0(0.16), 87.4\u00b0(0.14), 89.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50455", "output": "4.89 9.87 4.89\n90 90 90\nLu 0.000 0.335 -0.000\nLu -0.000 0.665 0.000\nLu 0.500 0.165 0.500\nLu 0.500 0.835 0.500\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nO 0.217 0.500 0.783\nO 0.717 -0.000 0.717\nO 0.686 0.650 0.686\nO 0.686 0.350 0.686\nO 0.314 0.650 0.314\nO 0.783 0.500 0.217\nO 0.283 0.000 0.283\nO 0.186 0.150 0.814\nO 0.814 0.850 0.186\nO 0.814 0.150 0.186\nO 0.314 0.350 0.314\nO 0.186 0.850 0.814"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVO.\nThe XRD pattern shows main peaks at: 13.4\u00b0(1.0), 18.6\u00b0(0.34), 19.0\u00b0(0.23), 23.0\u00b0(0.52), 26.7\u00b0(0.19), 30.3\u00b0(0.13), 33.0\u00b0(0.18), 35.8\u00b0(0.16), 37.8\u00b0(0.05), 40.3\u00b0(0.1), 41.0\u00b0(0.07), 43.3\u00b0(0.1), 45.4\u00b0(0.11), 47.5\u00b0(0.12), 49.1\u00b0(0.06), 49.8\u00b0(0.05), 53.6\u00b0(0.08), 58.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121166", "output": "6.60 6.60 4.76\n90 90 90\nLi 0.285 0.001 0.000\nV -0.004 -0.068 0.000\nO 0.001 0.268 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2CoB2Ir5.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.14), 21.0\u00b0(0.47), 29.9\u00b0(0.5), 30.6\u00b0(0.85), 34.3\u00b0(0.53), 37.5\u00b0(0.38), 38.1\u00b0(0.21), 39.4\u00b0(0.77), 41.1\u00b0(0.26), 42.8\u00b0(0.48), 43.4\u00b0(1.0), 46.6\u00b0(0.61), 49.7\u00b0(0.14), 50.7\u00b0(0.58), 53.6\u00b0(0.28), 63.8\u00b0(0.21), 71.7\u00b0(0.17), 77.6\u00b0(0.23), 78.9\u00b0(0.15), 80.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155035", "output": "9.44 9.44 2.92\n90 90 90\nMg 0.823 0.677 0.000\nMg 0.677 0.177 0.000\nMg 0.323 0.823 0.000\nMg 0.177 0.323 0.000\nCo 0.000 0.000 0.000\nCo 0.500 0.500 0.000\nB 0.127 0.627 0.000\nB 0.627 0.873 0.000\nB 0.373 0.127 0.000\nB 0.873 0.373 0.000\nIr 0.500 0.000 0.500\nIr 0.213 0.071 0.500\nIr 0.929 0.213 0.500\nIr 0.071 0.787 0.500\nIr 0.287 0.571 0.500\nIr 0.713 0.429 0.500\nIr 0.571 0.713 0.500\nIr 0.429 0.287 0.500\nIr 0.000 0.500 0.500\nIr 0.787 0.929 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 36.9\u00b0(0.49), 53.1\u00b0(0.34), 63.3\u00b0(0.39), 66.4\u00b0(0.12), 78.5\u00b0(0.05), 87.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25076", "output": "3.45 3.45 3.45\n60 60 60\nTm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlW4.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.38), 23.7\u00b0(0.09), 33.7\u00b0(0.13), 39.8\u00b0(1.0), 41.6\u00b0(0.65), 48.4\u00b0(0.15), 64.4\u00b0(0.35), 70.9\u00b0(0.32), 85.7\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100394", "output": "5.32 5.32 5.32\n60 60 60\nHf 0.000 0.000 0.000\nAl 0.250 0.250 0.250\nW 0.624 0.624 0.127\nW 0.624 0.127 0.624\nW 0.127 0.624 0.624\nW 0.624 0.624 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAlO3.\nThe XRD pattern shows main peaks at: 37.5\u00b0(0.18), 46.4\u00b0(1.0), 54.1\u00b0(0.61), 67.7\u00b0(0.09), 80.0\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179346", "output": "3.39 3.39 3.39\n90 90 90\nBe 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2Cl.\nThe XRD pattern shows main peaks at: 16.7\u00b0(1.0), 33.7\u00b0(0.3), 38.7\u00b0(0.21), 42.4\u00b0(0.59), 52.2\u00b0(0.16), 55.8\u00b0(0.11), 58.7\u00b0(0.11), 66.3\u00b0(0.14), 66.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70391", "output": "3.29 3.29 5.32\n90 90 90\nTi 0.000 0.000 0.500\nBe 0.000 0.500 0.000\nBe 0.500 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2BeTc.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.1), 27.7\u00b0(0.37), 39.6\u00b0(1.0), 46.8\u00b0(0.05), 49.0\u00b0(0.11), 57.2\u00b0(0.17), 64.7\u00b0(0.14), 71.8\u00b0(0.36), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74422", "output": "4.55 4.55 4.55\n120 120 89\nHf 0.000 0.000 0.000\nHf 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nTc 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSc2Al.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.9), 21.5\u00b0(0.13), 27.9\u00b0(0.14), 30.0\u00b0(0.42), 32.5\u00b0(0.11), 35.5\u00b0(1.0), 39.9\u00b0(0.34), 41.4\u00b0(0.15), 43.4\u00b0(0.1), 43.8\u00b0(0.12), 45.7\u00b0(0.07), 52.4\u00b0(0.11), 57.6\u00b0(0.11), 58.8\u00b0(0.05), 60.7\u00b0(0.18), 63.4\u00b0(0.07), 66.3\u00b0(0.09), 67.8\u00b0(0.05), 69.6\u00b0(0.25), 75.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189022", "output": "3.20 3.20 8.26\n90 90 90\nSc 0.000 0.000 0.766\nSc -0.000 -0.000 0.234\nHf 0.500 0.500 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlOs2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.19), 27.8\u00b0(0.06), 28.6\u00b0(0.11), 34.6\u00b0(0.1), 40.3\u00b0(1.0), 40.9\u00b0(0.47), 54.6\u00b0(0.06), 57.5\u00b0(0.09), 59.2\u00b0(0.16), 72.9\u00b0(0.18), 74.1\u00b0(0.31), 87.1\u00b0(0.11), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187191", "output": "3.21 4.42 4.42\n90 90 90\nHf 0.500 -0.000 -0.000\nOs -0.000 -0.000 0.500\nOs 0.000 0.500 0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLa4Ti3O12.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.46), 25.2\u00b0(0.1), 32.1\u00b0(1.0), 33.9\u00b0(0.06), 39.7\u00b0(0.22), 46.1\u00b0(0.28), 52.9\u00b0(0.05), 57.3\u00b0(0.32), 67.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163754", "output": "5.56 5.62 7.87\n90 90 90\nLi 0.500 0.000 0.500\nLa 0.005 0.033 0.261\nLa 0.491 0.547 0.262\nLa 0.509 0.453 0.738\nLa 0.995 0.967 0.739\nTi 0.000 0.500 0.000\nTi 0.000 0.500 0.500\nTi 0.500 0.000 0.000\nO 0.074 0.512 0.752\nO 0.217 0.780 0.042\nO 0.197 0.784 0.463\nO 0.280 0.283 0.044\nO 0.283 0.303 0.462\nO 0.421 0.019 0.761\nO 0.579 0.981 0.239\nO 0.717 0.697 0.538\nO 0.720 0.717 0.956\nO 0.803 0.216 0.537\nO 0.783 0.220 0.958\nO 0.926 0.488 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn5Al2V.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.05), 44.7\u00b0(1.0), 65.0\u00b0(0.15), 82.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109384", "output": "4.05 4.05 7.03\n73 106 119\nMn 0.749 0.251 0.247\nMn 0.251 0.749 0.753\nMn 0.001 0.999 0.003\nMn 0.499 0.501 0.497\nMn 0.375 0.625 0.125\nAl 0.125 0.875 0.374\nAl 0.625 0.375 0.876\nV 0.875 0.125 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Os.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 32.3\u00b0(0.22), 46.4\u00b0(0.71), 55.0\u00b0(0.46), 57.7\u00b0(0.07), 67.7\u00b0(0.11), 74.8\u00b0(0.18), 77.1\u00b0(0.09), 86.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74781", "output": "3.91 3.91 3.91\n120 120 89\nMn 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nOs 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB2Pd7.\nThe XRD pattern shows main peaks at: 36.8\u00b0(1.0), 42.8\u00b0(0.55), 62.1\u00b0(0.35), 74.5\u00b0(0.34), 78.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151575", "output": "5.98 5.98 5.98\n60 60 60\nY 0.000 0.000 0.000\nB 0.750 0.750 0.750\nB 0.250 0.250 0.250\nPd -0.000 0.500 0.000\nPd 0.500 -0.000 0.500\nPd 0.500 -0.000 0.000\nPd -0.000 0.500 0.500\nPd -0.000 0.000 0.500\nPd 0.500 0.500 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Sb.\nThe XRD pattern shows main peaks at: 12.5\u00b0(1.0), 19.8\u00b0(0.31), 23.5\u00b0(0.63), 25.1\u00b0(0.08), 32.2\u00b0(0.53), 34.7\u00b0(0.4), 37.0\u00b0(0.42), 42.3\u00b0(0.12), 43.3\u00b0(0.3), 48.1\u00b0(0.16), 52.5\u00b0(0.08), 56.6\u00b0(0.08), 63.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135580", "output": "5.17 5.17 7.09\n90 90 120\nNa 0.333 0.667 0.783\nNa 0.000 0.000 0.000\nNa 0.333 0.667 0.217\nSb 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuScRu2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.2), 39.1\u00b0(1.0), 46.2\u00b0(0.12), 56.5\u00b0(0.16), 70.8\u00b0(0.33), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39237", "output": "4.61 4.61 4.61\n60 60 60\nLu 0.250 0.250 0.250\nSc 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSi2Rh2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.26), 35.0\u00b0(0.25), 36.2\u00b0(1.0), 44.7\u00b0(0.3), 51.3\u00b0(0.11), 58.0\u00b0(0.12), 58.9\u00b0(0.14), 65.1\u00b0(0.21), 76.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16060", "output": "4.05 4.05 5.73\n110 110 90\nTm 0.000 0.000 0.000\nSi 0.621 0.621 0.241\nSi 0.379 0.379 0.759\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MnGaO5.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.13), 24.0\u00b0(0.18), 32.0\u00b0(0.23), 33.5\u00b0(1.0), 34.2\u00b0(0.07), 47.0\u00b0(0.27), 49.0\u00b0(0.13), 52.4\u00b0(0.07), 57.9\u00b0(0.12), 59.8\u00b0(0.18), 60.7\u00b0(0.07), 70.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120575", "output": "5.35 5.60 8.38\n109 108 89\nCa 0.606 0.135 0.216\nCa 0.390 0.865 0.784\nCa 0.106 0.580 0.216\nCa 0.890 0.420 0.784\nMn 0.986 -0.000 -0.000\nMn 0.486 0.500 -0.000\nGa 0.279 0.182 0.500\nGa 0.779 0.818 0.500\nO 0.223 0.231 0.972\nO 0.251 0.769 0.028\nO 0.090 0.215 0.284\nO 0.806 0.785 0.716\nO 0.635 0.130 0.500\nO 0.306 0.431 0.716\nO 0.135 0.870 0.500\nO 0.723 0.241 0.972\nO 0.590 0.569 0.284\nO 0.751 0.759 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgIn2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.15), 17.0\u00b0(0.38), 25.0\u00b0(0.1), 30.5\u00b0(0.49), 31.8\u00b0(0.3), 34.4\u00b0(0.54), 35.0\u00b0(1.0), 36.1\u00b0(0.35), 36.5\u00b0(0.33), 46.4\u00b0(0.14), 46.8\u00b0(0.12), 47.2\u00b0(0.09), 53.2\u00b0(0.16), 55.9\u00b0(0.25), 61.8\u00b0(0.13), 62.3\u00b0(0.16), 64.9\u00b0(0.16), 66.0\u00b0(0.12), 66.8\u00b0(0.13), 67.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169723", "output": "3.44 6.14 7.72\n75 90 106\nMg 0.064 0.128 0.386\nMg 0.380 0.759 0.729\nIn 0.996 0.992 0.990\nIn 0.717 0.434 0.064\nIn 0.349 0.697 0.341\nIn 0.662 0.323 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScZn2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.1), 31.2\u00b0(0.48), 35.4\u00b0(1.0), 47.9\u00b0(0.83), 63.5\u00b0(0.13), 72.5\u00b0(0.18), 75.0\u00b0(0.07), 83.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91058", "output": "11.45 6.43 6.43\n26 27 27\nZr 0.500 0.000 -0.000\nSc 0.000 0.000 0.000\nZn 0.750 -0.000 -0.000\nZn 0.250 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCoC2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.41), 25.5\u00b0(0.08), 29.9\u00b0(0.22), 35.8\u00b0(1.0), 39.6\u00b0(0.26), 40.1\u00b0(0.18), 48.2\u00b0(0.06), 50.0\u00b0(0.21), 50.8\u00b0(0.15), 52.4\u00b0(0.11), 57.0\u00b0(0.1), 57.7\u00b0(0.17), 58.8\u00b0(0.08), 61.4\u00b0(0.06), 68.1\u00b0(0.11), 70.2\u00b0(0.14), 75.3\u00b0(0.12), 76.0\u00b0(0.09), 82.2\u00b0(0.1), 88.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79769", "output": "3.50 3.74 3.74\n106 90 90\nEr 0.000 0.991 0.009\nCo 0.500 0.609 0.391\nC 0.500 0.451 0.855\nC 0.500 0.145 0.549"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCu2.\nThe XRD pattern shows main peaks at: 34.1\u00b0(0.35), 40.2\u00b0(1.0), 42.0\u00b0(0.29), 61.0\u00b0(0.13), 65.1\u00b0(0.3), 71.7\u00b0(0.24), 81.8\u00b0(0.05), 85.5\u00b0(0.09), 86.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93837", "output": "5.26 5.26 5.26\n60 60 60\nY 0.125 0.125 0.125\nY 0.875 0.875 0.875\nCu 0.500 0.500 0.000\nCu 0.500 0.000 0.500\nCu 0.000 0.500 0.500\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaV2O3.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.44), 22.3\u00b0(0.07), 33.7\u00b0(0.15), 36.8\u00b0(0.33), 41.9\u00b0(1.0), 58.6\u00b0(0.31), 62.7\u00b0(0.25), 69.3\u00b0(0.08), 73.1\u00b0(0.09), 78.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179672", "output": "2.96 2.96 7.98\n90 90 119\nNa 0.000 0.000 0.500\nV 0.667 0.333 0.163\nV 0.333 0.667 0.837\nO 0.667 0.333 0.699\nO 0.000 0.000 -0.000\nO 0.333 0.667 0.301"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAlVC.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.28), 34.6\u00b0(0.2), 35.3\u00b0(0.05), 40.2\u00b0(1.0), 62.0\u00b0(0.21), 76.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108729", "output": "2.99 2.99 13.37\n90 90 119\nTi 0.667 0.333 0.412\nTi 0.333 0.667 0.588\nAl 0.667 0.333 0.759\nAl 0.333 0.667 0.241\nV 0.333 0.667 0.919\nV 0.667 0.333 0.081\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SbF5.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.28), 19.1\u00b0(0.34), 20.7\u00b0(0.19), 27.2\u00b0(0.2), 28.3\u00b0(1.0), 31.5\u00b0(0.08), 34.4\u00b0(0.07), 37.0\u00b0(0.06), 39.7\u00b0(0.42), 41.2\u00b0(0.11), 48.7\u00b0(0.17), 50.1\u00b0(0.23), 50.7\u00b0(0.08), 52.8\u00b0(0.07), 56.1\u00b0(0.07), 58.5\u00b0(0.21), 65.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9403", "output": "6.31 6.56 7.30\n90 115 90\nK 0.756 0.750 0.511\nK 0.244 0.250 0.489\nK 0.556 0.250 0.112\nK 0.444 0.750 0.888\nSb 0.088 0.750 0.176\nSb 0.912 0.250 0.824\nF 0.356 0.530 0.234\nF 0.122 0.470 0.766\nF 0.644 0.030 0.766\nF 0.878 0.970 0.234\nF 0.644 0.470 0.766\nF 0.878 0.530 0.234\nF 0.761 0.250 0.523\nF 0.239 0.750 0.477\nF 0.122 0.030 0.766\nF 0.356 0.970 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4SiSe.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.49), 26.1\u00b0(0.08), 30.7\u00b0(1.0), 32.1\u00b0(0.71), 37.2\u00b0(0.22), 40.7\u00b0(0.14), 49.0\u00b0(0.35), 53.6\u00b0(0.32), 56.3\u00b0(0.11), 63.1\u00b0(0.12), 63.9\u00b0(0.29), 67.1\u00b0(0.05), 69.5\u00b0(0.05), 75.6\u00b0(0.22), 79.3\u00b0(0.06), 87.4\u00b0(0.07), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66178", "output": "6.83 6.83 6.83\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nSi 0.000 0.000 0.000\nSe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSc.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.19), 24.1\u00b0(0.25), 31.7\u00b0(1.0), 34.3\u00b0(0.38), 40.2\u00b0(0.14), 41.3\u00b0(0.11), 48.3\u00b0(0.07), 49.3\u00b0(0.13), 53.9\u00b0(0.06), 54.7\u00b0(0.2), 55.6\u00b0(0.05), 59.8\u00b0(0.29), 66.2\u00b0(0.11), 69.3\u00b0(0.09), 81.1\u00b0(0.06), 82.6\u00b0(0.06), 89.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188851", "output": "3.69 3.69 4.38\n90 90 90\nLa 0.500 0.500 0.500\nSc -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu8O7.\nThe XRD pattern shows main peaks at: 35.4\u00b0(1.0), 43.8\u00b0(0.16), 57.5\u00b0(0.3), 63.5\u00b0(0.15), 75.1\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52131", "output": "5.84 5.84 6.55\n116 116 90\nCu 0.011 0.003 0.009\nCu 0.992 0.489 0.982\nCu 0.511 0.506 0.518\nCu 0.511 0.008 0.518\nCu 0.494 0.489 0.982\nCu 0.502 0.003 0.009\nCu 0.997 0.498 0.491\nCu 0.997 0.989 0.491\nO 0.122 0.369 0.741\nO 0.127 0.873 0.750\nO 0.631 0.878 0.759\nO 0.377 0.623 0.250\nO 0.393 0.139 0.282\nO 0.877 0.123 0.250\nO 0.861 0.607 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArTe2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(1.0), 25.3\u00b0(0.17), 26.0\u00b0(0.36), 27.4\u00b0(0.85), 28.7\u00b0(0.21), 35.0\u00b0(0.26), 36.6\u00b0(0.12), 37.8\u00b0(0.41), 38.5\u00b0(0.24), 39.9\u00b0(0.08), 42.0\u00b0(0.07), 42.6\u00b0(0.15), 45.6\u00b0(0.18), 47.7\u00b0(0.1), 49.1\u00b0(0.09), 50.8\u00b0(0.1), 52.8\u00b0(0.08), 55.1\u00b0(0.08), 56.5\u00b0(0.1), 62.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129914", "output": "5.08 3.82 7.00\n90 77 112\nAr -0.000 0.334 0.333\nTe 0.301 -0.017 0.752\nTe 0.699 0.683 -0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBe2Tc.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 28.8\u00b0(0.16), 33.6\u00b0(0.78), 41.2\u00b0(0.54), 44.9\u00b0(0.32), 45.4\u00b0(0.79), 52.5\u00b0(0.05), 59.7\u00b0(0.17), 61.0\u00b0(0.15), 62.5\u00b0(0.12), 68.8\u00b0(0.09), 70.3\u00b0(0.17), 78.0\u00b0(0.27), 83.5\u00b0(0.05), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67167", "output": "3.10 3.10 5.23\n90 90 90\nTi 0.500 0.500 0.738\nBe 0.000 0.000 0.021\nBe 0.500 0.500 0.249\nTc 0.000 0.000 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMo3Se3.\nThe XRD pattern shows main peaks at: 11.0\u00b0(1.0), 27.5\u00b0(0.12), 29.3\u00b0(0.2), 29.7\u00b0(0.1), 33.3\u00b0(0.07), 35.5\u00b0(0.36), 39.9\u00b0(0.21), 40.3\u00b0(0.12), 41.5\u00b0(0.07), 43.7\u00b0(0.33), 45.2\u00b0(0.25), 50.3\u00b0(0.08), 53.5\u00b0(0.17), 58.0\u00b0(0.08), 75.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141071", "output": "9.31 9.31 4.52\n90 90 120\nRb 0.333 0.667 0.250\nRb 0.667 0.333 0.750\nMo 0.823 0.972 0.250\nMo 0.148 0.177 0.250\nMo 0.028 0.852 0.250\nMo 0.177 0.028 0.750\nMo 0.972 0.148 0.750\nMo 0.852 0.823 0.750\nSe 0.354 0.058 0.250\nSe 0.942 0.296 0.250\nSe 0.704 0.646 0.250\nSe 0.646 0.942 0.750\nSe 0.296 0.354 0.750\nSe 0.058 0.704 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPOs2C.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.1), 27.0\u00b0(0.23), 29.7\u00b0(0.36), 33.2\u00b0(1.0), 34.8\u00b0(0.91), 35.5\u00b0(0.15), 41.2\u00b0(0.45), 41.9\u00b0(0.22), 45.2\u00b0(0.28), 46.0\u00b0(0.33), 49.2\u00b0(0.1), 55.9\u00b0(0.16), 58.8\u00b0(0.12), 61.7\u00b0(0.27), 63.4\u00b0(0.26), 64.6\u00b0(0.1), 70.5\u00b0(0.13), 74.6\u00b0(0.11), 75.2\u00b0(0.12), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106661", "output": "5.89 5.89 7.16\n90 90 140\nNd 0.546 0.454 0.250\nNd 0.454 0.546 0.750\nP 0.270 0.730 0.250\nP 0.730 0.270 0.750\nOs 0.833 0.167 0.053\nOs 0.167 0.833 0.947\nOs 0.167 0.833 0.553\nOs 0.833 0.167 0.447\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbN.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.38), 35.0\u00b0(0.86), 47.0\u00b0(1.0), 62.9\u00b0(0.25), 71.3\u00b0(0.19), 74.1\u00b0(0.25), 82.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37140", "output": "2.96 2.96 5.90\n90 90 120\nNb 0.000 0.000 0.500\nNb 0.000 0.000 0.000\nN 0.333 0.667 0.250\nN 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K8BiO3.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.39), 18.0\u00b0(0.71), 22.1\u00b0(0.54), 28.7\u00b0(0.74), 31.5\u00b0(0.36), 36.5\u00b0(1.0), 38.9\u00b0(0.26), 41.0\u00b0(0.15), 43.1\u00b0(0.27), 49.0\u00b0(0.28), 52.6\u00b0(0.15), 54.4\u00b0(0.28), 56.1\u00b0(0.15), 57.8\u00b0(0.11), 61.1\u00b0(0.16), 65.8\u00b0(0.29), 67.3\u00b0(0.11), 68.8\u00b0(0.13), 73.3\u00b0(0.16), 86.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147461", "output": "6.95 6.95 6.95\n90 90 90\nK 0.272 0.272 0.272\nK 0.728 0.728 0.272\nK 0.728 0.272 0.728\nK 0.272 0.728 0.728\nK 0.272 0.272 0.728\nK 0.728 0.728 0.728\nK 0.728 0.272 0.272\nK 0.272 0.728 0.272\nBi 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCuSi.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.26), 27.2\u00b0(0.06), 33.4\u00b0(1.0), 43.6\u00b0(0.38), 45.2\u00b0(0.13), 52.2\u00b0(0.07), 56.0\u00b0(0.25), 64.6\u00b0(0.25), 73.5\u00b0(0.22), 80.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148947", "output": "4.16 4.16 8.02\n90 90 120\nCe 0.000 0.000 0.000\nCe 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nSi 0.333 0.667 0.750\nSi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UN.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 36.9\u00b0(0.64), 53.1\u00b0(0.41), 63.3\u00b0(0.45), 66.4\u00b0(0.14), 78.5\u00b0(0.08), 87.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148465", "output": "3.45 3.45 3.45\n60 60 60\nU 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGaGeH.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.32), 24.9\u00b0(0.06), 31.2\u00b0(1.0), 37.7\u00b0(0.13), 43.8\u00b0(0.48), 45.7\u00b0(0.24), 47.9\u00b0(0.15), 54.8\u00b0(0.18), 59.1\u00b0(0.18), 64.1\u00b0(0.14), 65.1\u00b0(0.08), 72.6\u00b0(0.16), 80.8\u00b0(0.08), 81.8\u00b0(0.08), 85.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35741", "output": "4.14 4.14 4.77\n90 90 120\nCa 0.000 0.000 -0.001\nGa 0.667 0.333 0.565\nGe 0.333 0.667 0.422\nH 0.667 0.333 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeI.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.49), 11.9\u00b0(1.0), 14.6\u00b0(0.65), 16.9\u00b0(0.5), 18.9\u00b0(0.36), 24.0\u00b0(0.22), 25.5\u00b0(0.17), 26.9\u00b0(0.33), 28.2\u00b0(0.3), 30.6\u00b0(0.13), 35.2\u00b0(0.13), 36.0\u00b0(0.13), 37.3\u00b0(0.18), 38.1\u00b0(0.13), 39.4\u00b0(0.11), 42.0\u00b0(0.09), 43.8\u00b0(0.17), 44.9\u00b0(0.1), 51.5\u00b0(0.1), 52.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135204", "output": "7.41 7.41 10.58\n90 90 90\nTe 0.000 0.000 0.132\nI 0.000 0.000 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnF3.\nThe XRD pattern shows main peaks at: 21.4\u00b0(1.0), 30.4\u00b0(0.99), 37.5\u00b0(0.08), 43.6\u00b0(0.97), 49.0\u00b0(0.31), 54.1\u00b0(0.4), 63.3\u00b0(0.48), 67.7\u00b0(0.14), 71.9\u00b0(0.16), 80.0\u00b0(0.14), 84.0\u00b0(0.06), 88.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134793", "output": "4.15 4.15 4.15\n90 90 90\nNa 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nF 0.000 0.000 0.500\nF 0.000 0.500 0.000\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2ZnOs.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.1), 36.7\u00b0(1.0), 43.4\u00b0(0.06), 53.0\u00b0(0.18), 66.2\u00b0(0.4), 78.2\u00b0(0.12), 89.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41245", "output": "4.89 4.89 4.89\n60 60 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nZn 0.750 0.750 0.750\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTe2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.55), 28.0\u00b0(0.45), 30.5\u00b0(1.0), 33.2\u00b0(0.23), 35.4\u00b0(0.1), 41.9\u00b0(0.89), 45.7\u00b0(0.09), 47.4\u00b0(0.08), 54.3\u00b0(0.2), 56.0\u00b0(0.1), 57.9\u00b0(0.05), 62.2\u00b0(0.26), 63.6\u00b0(0.12), 66.8\u00b0(0.19), 70.8\u00b0(0.17), 83.4\u00b0(0.1), 88.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139647", "output": "5.85 5.85 3.19\n90 90 120\nNa 0.000 0.000 0.000\nTe 0.333 0.667 0.000\nTe 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CuSi2O7.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.33), 19.1\u00b0(0.73), 24.9\u00b0(0.89), 25.3\u00b0(0.46), 26.7\u00b0(0.17), 30.0\u00b0(0.06), 33.5\u00b0(0.26), 35.2\u00b0(0.1), 35.7\u00b0(0.88), 36.3\u00b0(1.0), 40.7\u00b0(0.06), 43.2\u00b0(0.06), 44.9\u00b0(0.1), 59.4\u00b0(0.32), 60.7\u00b0(0.3), 61.1\u00b0(0.15), 62.6\u00b0(0.14), 70.2\u00b0(0.1), 72.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50463", "output": "4.48 5.24 6.77\n80 90 64\nLi 0.160 0.707 0.435\nLi 0.720 0.579 0.145\nLi 0.298 0.421 0.855\nLi 0.867 0.293 0.565\nCu 0.002 0.000 -0.000\nSi 0.568 0.846 0.711\nSi 0.414 0.154 0.289\nO 0.332 0.899 0.226\nO 0.866 0.735 0.889\nO 0.499 0.586 0.655\nO 0.085 0.414 0.345\nO 0.601 0.265 0.111\nO 0.231 0.101 0.774\nO 0.686 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPd.\nThe XRD pattern shows main peaks at: 34.6\u00b0(1.0), 49.7\u00b0(0.18), 61.9\u00b0(0.35), 72.9\u00b0(0.11), 83.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180122", "output": "5.19 5.19 5.19\n120 89 120\nLa 0.971 0.034 0.945\nLa 0.471 0.034 0.445\nPd 0.721 0.534 0.195\nPd 0.221 0.534 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGaIr2.\nThe XRD pattern shows main peaks at: 29.1\u00b0(0.46), 41.6\u00b0(1.0), 51.6\u00b0(0.13), 60.3\u00b0(0.16), 68.4\u00b0(0.17), 76.0\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41381", "output": "4.34 4.34 4.34\n60 60 60\nMg 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nIr 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiYCl6.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.48), 17.5\u00b0(0.76), 24.8\u00b0(0.19), 29.2\u00b0(0.42), 30.6\u00b0(0.42), 35.4\u00b0(1.0), 39.8\u00b0(0.05), 51.0\u00b0(0.62), 63.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109480", "output": "7.17 7.17 7.17\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nY 0.000 0.000 0.000\nCl 0.744 0.256 0.256\nCl 0.256 0.256 0.744\nCl 0.256 0.744 0.744\nCl 0.256 0.744 0.256\nCl 0.744 0.256 0.744\nCl 0.744 0.744 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErInNi4.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.09), 36.2\u00b0(0.62), 42.7\u00b0(1.0), 44.7\u00b0(0.18), 65.1\u00b0(0.21), 69.6\u00b0(0.31), 76.8\u00b0(0.21), 88.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35288", "output": "4.96 4.96 4.96\n60 60 60\nEr 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nNi 0.374 0.374 0.374\nNi 0.877 0.374 0.374\nNi 0.374 0.877 0.374\nNi 0.374 0.374 0.877"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.06), 26.8\u00b0(1.0), 36.0\u00b0(0.41), 40.9\u00b0(0.16), 50.4\u00b0(0.06), 53.4\u00b0(0.2), 53.7\u00b0(0.3), 55.2\u00b0(0.12), 63.1\u00b0(0.09), 67.2\u00b0(0.05), 68.1\u00b0(0.05), 69.8\u00b0(0.1), 88.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142866", "output": "2.95 4.74 9.34\n89 90 90\nFe 0.000 0.000 0.000\nFe 0.000 -0.000 0.500\nFe 0.500 0.428 0.256\nFe 0.500 0.572 0.744\nO 0.500 0.835 0.901\nO 0.000 0.729 0.644\nO 0.000 0.271 0.356\nO 0.500 0.165 0.099\nF 0.500 0.779 0.394\nF 0.000 0.659 0.154\nF 0.000 0.341 0.846\nF 0.500 0.221 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3NbAl2C2.\nThe XRD pattern shows main peaks at: 6.4\u00b0(0.35), 12.8\u00b0(0.36), 33.6\u00b0(0.22), 34.3\u00b0(0.12), 36.1\u00b0(0.05), 39.1\u00b0(1.0), 42.9\u00b0(0.07), 60.1\u00b0(0.2), 74.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191811", "output": "3.08 3.08 13.79\n90 90 120\nTi 0.333 0.667 0.587\nTi 0.333 0.667 0.916\nTi 0.667 0.333 0.083\nNb 0.667 0.333 0.411\nAl 0.667 0.333 0.752\nAl 0.333 0.667 0.246\nC 0.000 0.000 0.506\nC 0.000 -0.000 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MoO6.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.05), 26.5\u00b0(1.0), 29.4\u00b0(0.33), 33.1\u00b0(0.07), 42.0\u00b0(0.11), 44.8\u00b0(0.22), 50.4\u00b0(0.33), 54.5\u00b0(0.12), 55.2\u00b0(0.08), 61.0\u00b0(0.07), 67.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57482", "output": "4.30 4.30 8.67\n104 104 89\nLa 0.180 0.180 0.360\nLa 0.820 0.820 0.640\nMo 0.500 0.500 -0.000\nO 0.334 0.798 0.133\nO 0.202 0.202 0.867\nO 0.798 0.334 0.133\nO 0.666 0.666 0.867\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTeAs.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.13), 23.6\u00b0(0.14), 26.4\u00b0(0.25), 29.5\u00b0(0.42), 30.8\u00b0(0.35), 32.3\u00b0(0.53), 33.6\u00b0(0.66), 36.2\u00b0(0.13), 37.0\u00b0(1.0), 38.2\u00b0(0.11), 40.2\u00b0(0.57), 44.5\u00b0(0.3), 49.2\u00b0(0.08), 54.3\u00b0(0.22), 57.1\u00b0(0.27), 61.5\u00b0(0.31), 69.0\u00b0(0.13), 73.0\u00b0(0.16), 76.9\u00b0(0.12), 85.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145316", "output": "4.08 7.54 9.92\n90 90 90\nDy 0.250 0.732 0.842\nDy 0.750 0.268 0.158\nDy 0.750 0.768 0.342\nDy 0.250 0.232 0.658\nTe 0.250 0.584 0.149\nTe 0.750 0.416 0.851\nTe 0.750 0.916 0.649\nTe 0.250 0.084 0.351\nAs 0.250 0.599 0.540\nAs 0.750 0.401 0.460\nAs 0.750 0.901 0.040\nAs 0.250 0.099 0.960"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbIO.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.97), 26.1\u00b0(1.0), 32.3\u00b0(0.58), 34.9\u00b0(0.69), 39.9\u00b0(0.45), 42.0\u00b0(0.56), 46.5\u00b0(0.2), 48.3\u00b0(0.56), 54.1\u00b0(0.26), 57.7\u00b0(0.21), 59.1\u00b0(0.15), 64.4\u00b0(0.3), 67.6\u00b0(0.06), 69.0\u00b0(0.19), 72.3\u00b0(0.09), 73.8\u00b0(0.18), 78.4\u00b0(0.13), 82.8\u00b0(0.15), 87.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116196", "output": "5.55 3.91 3.41\n90 90 89\nNb -0.048 -0.097 0.000\nI 0.452 -0.097 0.000\nO -0.048 0.403 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Zn.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.59), 33.2\u00b0(0.96), 46.1\u00b0(1.0), 47.7\u00b0(0.49), 58.0\u00b0(0.35), 64.8\u00b0(0.08), 69.7\u00b0(0.14), 74.8\u00b0(0.16), 78.3\u00b0(0.14), 79.5\u00b0(0.12), 84.4\u00b0(0.15), 87.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74737", "output": "2.70 2.70 5.75\n90 90 90\nMn 0.500 0.500 0.000\nBe 0.000 0.000 0.769\nBe 0.000 0.000 0.231\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.07), 20.1\u00b0(0.48), 25.0\u00b0(0.25), 36.9\u00b0(1.0), 39.7\u00b0(0.08), 41.9\u00b0(0.14), 44.9\u00b0(0.1), 52.6\u00b0(0.16), 55.1\u00b0(0.06), 65.8\u00b0(0.17), 66.1\u00b0(0.17), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168084", "output": "4.94 10.24 4.91\n90 90 90\nLi 0.000 -0.000 0.417\nLi 0.500 0.829 0.416\nLi 0.500 0.171 0.416\nLi -0.000 0.500 0.917\nLi 0.500 0.329 -0.084\nLi 0.500 0.671 -0.084\nMg -0.000 0.665 0.417\nMg 0.000 0.335 0.417\nMg 0.500 0.000 -0.084\nMg -0.000 0.165 0.917\nMg 0.000 0.835 0.917\nMg 0.500 0.500 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce4SiRh12.\nThe XRD pattern shows main peaks at: 37.5\u00b0(1.0), 43.6\u00b0(0.51), 63.3\u00b0(0.29), 76.0\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144128", "output": "7.19 7.19 7.19\n109 109 109\nCe 0.000 0.000 0.500\nCe 0.000 0.500 0.000\nCe 0.500 0.000 0.000\nCe 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nRh 0.280 0.280 -0.000\nRh -0.000 0.280 0.280\nRh 0.280 -0.000 0.280\nRh 0.720 0.720 0.000\nRh 0.500 0.750 0.250\nRh 0.250 0.500 0.750\nRh 0.720 0.000 0.720\nRh 0.500 0.250 0.750\nRh 0.750 0.500 0.250\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500\nRh 0.000 0.720 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe2S2.\nThe XRD pattern shows main peaks at: 4.4\u00b0(1.0), 8.8\u00b0(0.18), 13.3\u00b0(0.38), 30.8\u00b0(0.25), 34.9\u00b0(0.07), 36.5\u00b0(0.36), 37.3\u00b0(0.35), 54.6\u00b0(0.2), 67.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28568", "output": "3.36 3.36 20.13\n85 90 119\nTe 0.587 0.173 0.588\nTe 0.523 0.045 0.779\nMo 0.441 0.883 0.021\nMo 0.671 0.341 0.336\nW 0.221 0.443 0.684\nSe 0.309 0.619 0.419\nSe 0.365 0.730 0.253\nS 0.800 0.600 0.945\nS 0.749 0.499 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCuO2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.27), 29.8\u00b0(0.07), 31.2\u00b0(1.0), 36.2\u00b0(0.35), 39.5\u00b0(0.11), 52.1\u00b0(0.39), 54.6\u00b0(0.07), 61.9\u00b0(0.39), 65.0\u00b0(0.1), 76.7\u00b0(0.06), 85.1\u00b0(0.14), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49817", "output": "6.08 6.08 6.08\n33 33 33\nHo 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.106 0.106 0.106\nO 0.894 0.894 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2AgS2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.34), 33.3\u00b0(0.25), 34.2\u00b0(0.05), 34.8\u00b0(0.91), 38.2\u00b0(1.0), 49.1\u00b0(0.53), 56.1\u00b0(0.07), 60.6\u00b0(0.17), 61.6\u00b0(0.29), 62.8\u00b0(0.35), 70.0\u00b0(0.06), 71.9\u00b0(0.22), 81.6\u00b0(0.06), 82.5\u00b0(0.06), 84.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186033", "output": "5.98 5.98 5.98\n143 143 52\nFe 0.750 0.250 0.500\nFe 0.250 0.750 0.500\nAg -0.000 -0.000 0.000\nS 0.642 0.642 -0.000\nS 0.358 0.358 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAsO4.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 25.9\u00b0(0.09), 28.0\u00b0(0.15), 38.6\u00b0(0.34), 44.4\u00b0(0.11), 47.0\u00b0(0.2), 48.4\u00b0(0.09), 58.0\u00b0(0.06), 61.3\u00b0(0.19), 65.6\u00b0(0.05), 68.8\u00b0(0.08), 71.8\u00b0(0.11), 77.8\u00b0(0.07), 85.6\u00b0(0.05), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61574", "output": "4.68 4.68 4.68\n122 122 85\nB 0.750 0.250 0.500\nAs 0.000 0.000 0.000\nO 0.855 0.969 0.558\nO 0.412 0.297 0.442\nO 0.031 0.588 0.885\nO 0.703 0.145 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH6C5O4.\nThe XRD pattern shows main peaks at: 10.9\u00b0(1.0), 21.7\u00b0(0.21), 23.0\u00b0(0.05), 24.7\u00b0(0.08), 25.9\u00b0(0.17), 26.3\u00b0(0.27), 27.1\u00b0(0.19), 27.5\u00b0(0.19), 30.7\u00b0(0.17), 33.2\u00b0(0.1), 35.4\u00b0(0.1), 37.2\u00b0(0.09), 39.1\u00b0(0.08), 42.2\u00b0(0.06), 44.1\u00b0(0.09), 45.2\u00b0(0.08), 47.0\u00b0(0.07), 47.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101951", "output": "3.98 4.40 8.32\n101 91 102\nCd 0.226 0.210 0.760\nH 0.737 0.366 0.452\nH 0.352 0.361 0.343\nH 0.933 0.464 0.206\nH 0.375 0.574 0.099\nH 0.030 0.854 0.332\nH 0.546 0.985 0.187\nC 0.523 0.746 0.547\nC 0.599 0.518 0.399\nC 0.817 0.654 0.270\nC 0.614 0.758 0.139\nC 0.816 0.783 0.988\nO 0.269 0.652 0.630\nO 0.705 0.033 0.589\nO 0.039 0.041 0.989\nO 0.762 0.538 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy4Te7.\nThe XRD pattern shows main peaks at: 5.0\u00b0(0.17), 20.2\u00b0(0.09), 21.0\u00b0(0.06), 22.8\u00b0(0.26), 25.4\u00b0(0.06), 28.9\u00b0(0.58), 30.7\u00b0(0.79), 35.6\u00b0(1.0), 41.4\u00b0(0.68), 47.8\u00b0(0.08), 51.3\u00b0(0.09), 60.0\u00b0(0.22), 68.0\u00b0(0.08), 69.0\u00b0(0.16), 71.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112368", "output": "4.36 4.36 17.58\n90 90 90\nDy 0.500 0.000 0.361\nDy 0.500 0.000 0.872\nDy 0.000 0.500 0.128\nDy 0.000 0.500 0.639\nTe 0.500 0.000 0.179\nTe 0.500 0.000 0.690\nTe 0.000 0.500 0.310\nTe 0.000 0.500 0.821\nTe 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nTe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.31), 19.4\u00b0(0.36), 23.2\u00b0(0.62), 27.0\u00b0(0.34), 27.5\u00b0(0.17), 30.9\u00b0(0.22), 33.5\u00b0(0.21), 36.3\u00b0(0.3), 40.4\u00b0(0.14), 41.8\u00b0(0.07), 42.8\u00b0(0.1), 44.2\u00b0(0.11), 46.2\u00b0(0.11), 47.4\u00b0(0.09), 48.4\u00b0(0.17), 49.6\u00b0(0.12), 54.6\u00b0(0.12), 59.5\u00b0(0.09), 62.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117713", "output": "6.48 6.48 4.76\n90 90 90\nBi -0.020 -0.033 0.000\nO -0.002 0.279 0.000\nF 0.281 -0.002 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 38.1\u00b0(0.85), 42.8\u00b0(0.66), 44.0\u00b0(0.45), 55.0\u00b0(0.39), 58.0\u00b0(0.8), 59.0\u00b0(0.24), 63.1\u00b0(0.13), 65.3\u00b0(0.22), 68.0\u00b0(0.3), 70.4\u00b0(0.1), 72.7\u00b0(0.14), 75.9\u00b0(0.05), 79.0\u00b0(0.06), 82.1\u00b0(0.08), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90648", "output": "2.86 4.18 4.73\n90 90 90\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.500 0.500 0.000\nH 0.000 0.000 0.500\nO 0.500 0.739 0.146\nO 0.500 0.261 0.854\nO 0.000 0.761 0.646\nO 0.000 0.239 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3VSO3.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.64), 20.8\u00b0(0.56), 28.2\u00b0(0.23), 30.3\u00b0(0.31), 31.7\u00b0(0.55), 32.8\u00b0(0.28), 36.4\u00b0(1.0), 44.5\u00b0(0.1), 48.1\u00b0(0.38), 49.6\u00b0(0.42), 63.1\u00b0(0.23), 65.5\u00b0(0.12), 77.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57295", "output": "6.40 6.40 6.40\n83 83 83\nNa 0.708 0.090 0.401\nNa 0.590 0.208 0.901\nNa 0.208 0.901 0.590\nNa 0.401 0.708 0.090\nNa 0.090 0.401 0.708\nNa 0.901 0.590 0.208\nV 0.681 0.681 0.681\nV 0.181 0.181 0.181\nS 0.498 0.498 0.498\nS -0.002 -0.002 -0.002\nO 0.535 0.916 0.726\nO 0.726 0.535 0.916\nO 0.916 0.726 0.535\nO 0.226 0.416 0.035\nO 0.416 0.035 0.226\nO 0.035 0.226 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 19.0\u00b0(0.09), 25.0\u00b0(0.57), 25.4\u00b0(0.47), 28.7\u00b0(0.06), 30.3\u00b0(0.11), 33.3\u00b0(0.09), 38.9\u00b0(0.07), 41.9\u00b0(0.11), 45.0\u00b0(0.12), 46.2\u00b0(0.1), 49.2\u00b0(0.13), 51.3\u00b0(0.07), 54.4\u00b0(0.07), 55.1\u00b0(0.09), 58.1\u00b0(0.06), 59.6\u00b0(0.07), 62.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133654", "output": "6.43 6.43 5.39\n87 87 46\nLi 0.001 -0.001 0.750\nLi -0.001 0.001 0.250\nV 0.500 0.000 0.500\nV 0.000 0.500 0.000\nF 0.765 0.050 0.510\nF 0.347 0.224 0.191\nF 0.224 0.347 0.691\nF 0.950 0.235 0.990\nF 0.050 0.765 0.010\nF 0.776 0.653 0.309\nF 0.653 0.776 0.809\nF 0.235 0.950 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.63), 21.2\u00b0(0.45), 23.8\u00b0(0.33), 32.2\u00b0(0.35), 35.5\u00b0(0.16), 40.3\u00b0(1.0), 41.8\u00b0(0.1), 48.7\u00b0(0.21), 52.6\u00b0(0.57), 63.8\u00b0(0.28), 69.5\u00b0(0.12), 78.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43450", "output": "5.05 5.62 5.05\n116 60 116\nLi 0.146 0.439 0.146\nLi 0.854 0.561 0.854\nFe 0.345 0.036 0.345\nFe 0.655 0.964 0.655\nF 0.240 0.746 0.566\nF 0.061 0.254 0.760\nF 0.434 0.254 0.061\nF 0.566 0.746 0.939\nF 0.939 0.746 0.240\nF 0.760 0.254 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3C2.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.3), 23.6\u00b0(0.12), 34.2\u00b0(0.86), 35.8\u00b0(0.86), 41.6\u00b0(1.0), 45.5\u00b0(0.82), 60.3\u00b0(0.54), 71.2\u00b0(0.09), 72.1\u00b0(0.09), 75.9\u00b0(0.14), 78.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166039", "output": "3.07 3.07 15.08\n90 90 120\nTi 0.667 0.333 0.343\nTi 0.333 0.667 0.843\nTi 0.333 0.667 0.657\nTi 0.667 0.333 0.157\nTi -0.000 -0.000 0.500\nTi -0.000 -0.000 0.000\nC 0.333 0.667 0.414\nC 0.667 0.333 0.914\nC 0.333 0.667 0.086\nC 0.667 0.333 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2TaF7.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.15), 16.8\u00b0(0.27), 17.4\u00b0(0.7), 21.6\u00b0(0.6), 22.7\u00b0(0.19), 23.2\u00b0(0.38), 27.5\u00b0(1.0), 29.7\u00b0(0.41), 30.5\u00b0(0.2), 30.9\u00b0(0.32), 38.4\u00b0(0.15), 40.3\u00b0(0.13), 43.1\u00b0(0.28), 43.9\u00b0(0.36), 45.7\u00b0(0.24), 52.3\u00b0(0.18), 52.9\u00b0(0.16), 56.0\u00b0(0.22), 56.7\u00b0(0.11), 63.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178518", "output": "5.79 5.87 10.55\n90 90 90\nRb 0.750 0.250 0.635\nRb 0.250 0.750 0.365\nRb 0.750 0.750 0.006\nRb 0.250 0.250 -0.006\nTa 0.750 0.250 0.243\nTa 0.250 0.750 0.757\nF 0.996 0.031 0.201\nF 0.004 0.969 0.799\nF 0.496 0.531 0.799\nF 0.504 0.469 0.201\nF 0.503 0.031 0.201\nF 0.003 0.531 0.799\nF 0.497 0.969 0.799\nF 0.997 0.469 0.201\nF 0.750 0.250 0.050\nF 0.250 0.750 0.950\nF 0.749 0.044 0.392\nF 0.751 0.456 0.392\nF 0.251 0.956 0.608\nF 0.249 0.544 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoBiO.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.24), 31.2\u00b0(0.32), 34.1\u00b0(0.23), 35.7\u00b0(1.0), 46.9\u00b0(0.22), 55.6\u00b0(0.17), 58.5\u00b0(0.07), 62.1\u00b0(0.2), 66.8\u00b0(0.18), 67.8\u00b0(0.15), 75.6\u00b0(0.06), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180367", "output": "3.31 3.31 5.25\n90 90 120\nCo 0.333 0.667 0.500\nBi -0.000 0.000 0.000\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSb2.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.28), 29.7\u00b0(0.2), 30.4\u00b0(0.43), 31.6\u00b0(1.0), 32.2\u00b0(0.43), 35.7\u00b0(0.57), 36.9\u00b0(0.42), 44.4\u00b0(0.23), 52.3\u00b0(0.25), 53.5\u00b0(0.24), 54.8\u00b0(0.09), 56.0\u00b0(0.12), 58.3\u00b0(0.15), 58.7\u00b0(0.1), 61.7\u00b0(0.24), 63.0\u00b0(0.15), 68.5\u00b0(0.09), 69.2\u00b0(0.12), 71.3\u00b0(0.16), 87.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35764", "output": "3.42 3.58 8.35\n90 90 118\nTb 0.000 0.000 0.000\nSb 0.000 0.500 0.697\nSb 0.500 0.500 0.303"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAg3S2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.86), 21.3\u00b0(0.19), 33.6\u00b0(1.0), 35.8\u00b0(0.53), 41.8\u00b0(0.14), 43.4\u00b0(0.54), 48.4\u00b0(0.39), 58.7\u00b0(0.24), 60.4\u00b0(0.12), 62.9\u00b0(0.23), 64.6\u00b0(0.06), 67.2\u00b0(0.1), 69.4\u00b0(0.11), 74.6\u00b0(0.16), 75.7\u00b0(0.09), 79.5\u00b0(0.09), 82.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114655", "output": "5.65 5.65 5.65\n67 67 67\nGa 0.500 0.500 0.500\nAg 0.000 0.500 0.000\nAg 0.000 0.000 0.500\nAg 0.500 0.000 0.000\nS 0.716 0.716 0.716\nS 0.284 0.284 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBi2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.17), 20.7\u00b0(0.07), 27.5\u00b0(0.06), 28.5\u00b0(0.13), 31.3\u00b0(1.0), 37.8\u00b0(0.14), 39.2\u00b0(0.11), 41.5\u00b0(0.06), 46.1\u00b0(0.07), 48.0\u00b0(0.07), 49.9\u00b0(0.09), 51.0\u00b0(0.09), 55.7\u00b0(0.17), 58.4\u00b0(0.05), 64.2\u00b0(0.11), 65.2\u00b0(0.09), 66.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93900", "output": "4.59 4.76 8.90\n105 90 90\nCa 0.750 0.099 0.198\nCa 0.250 0.901 0.802\nBi 0.750 0.434 0.869\nBi 0.250 0.566 0.131\nBi 0.750 0.743 0.485\nBi 0.250 0.257 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTcMoOs.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.13), 28.3\u00b0(0.15), 40.4\u00b0(1.0), 58.5\u00b0(0.17), 73.5\u00b0(0.34), 87.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187433", "output": "4.46 4.46 4.46\n60 60 60\nSc 0.500 0.500 0.500\nMo 0.000 0.000 -0.000\nOs 0.750 0.750 0.750\nTc 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5Ir2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.87), 21.0\u00b0(0.21), 22.9\u00b0(0.24), 27.5\u00b0(0.21), 29.1\u00b0(0.44), 29.5\u00b0(0.73), 30.4\u00b0(0.91), 31.5\u00b0(0.7), 33.2\u00b0(1.0), 34.0\u00b0(0.9), 35.3\u00b0(0.39), 36.1\u00b0(0.22), 36.8\u00b0(0.26), 37.8\u00b0(0.47), 38.8\u00b0(0.57), 40.0\u00b0(0.23), 44.5\u00b0(0.3), 51.0\u00b0(0.26), 54.2\u00b0(0.21), 55.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140185", "output": "9.17 9.17 7.43\n83 83 43\nLa 0.011 0.804 0.918\nLa 0.196 0.989 0.582\nLa 0.989 0.196 0.082\nLa 0.804 0.011 0.418\nLa 0.355 0.211 0.817\nLa 0.789 0.645 0.683\nLa 0.645 0.789 0.183\nLa 0.211 0.355 0.317\nLa 0.575 0.425 0.750\nLa 0.425 0.575 0.250\nIr 0.186 0.591 0.581\nIr 0.409 0.814 0.919\nIr 0.814 0.409 0.419\nIr 0.591 0.186 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2In2S5.\nThe XRD pattern shows main peaks at: 5.8\u00b0(0.07), 11.5\u00b0(0.28), 26.3\u00b0(0.15), 27.0\u00b0(0.91), 27.8\u00b0(1.0), 28.8\u00b0(0.45), 30.2\u00b0(0.16), 46.5\u00b0(1.0), 54.6\u00b0(0.12), 55.0\u00b0(0.14), 86.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29494", "output": "3.91 3.91 30.69\n90 90 120\nZn 0.333 0.667 0.310\nZn 0.667 0.333 0.810\nZn 0.667 0.333 0.064\nZn 0.333 0.667 0.564\nIn 0.333 0.667 0.920\nIn 0.000 0.000 0.187\nIn 0.000 0.000 0.687\nIn 0.667 0.333 0.420\nS 0.333 0.667 0.645\nS 0.333 0.667 0.838\nS 0.667 0.333 0.954\nS 0.667 0.333 0.145\nS 0.667 0.333 0.338\nS 0.333 0.667 0.454\nS 0.333 0.667 0.043\nS 0.667 0.333 0.736\nS 0.333 0.667 0.236\nS 0.667 0.333 0.543"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCr2Te.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.51), 33.2\u00b0(0.44), 40.6\u00b0(1.0), 46.5\u00b0(0.31), 48.8\u00b0(0.14), 52.3\u00b0(0.12), 54.5\u00b0(0.11), 58.3\u00b0(0.17), 67.8\u00b0(0.1), 69.7\u00b0(0.18), 74.4\u00b0(0.07), 82.1\u00b0(0.22), 85.6\u00b0(0.1), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72278", "output": "3.91 3.91 3.73\n90 90 90\nBe 0.000 0.000 0.500\nCr 0.500 0.000 0.000\nCr 0.000 0.500 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScMnC.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.05), 31.1\u00b0(0.24), 39.3\u00b0(1.0), 47.7\u00b0(0.16), 55.3\u00b0(0.26), 58.1\u00b0(0.07), 69.9\u00b0(0.16), 76.0\u00b0(0.2), 83.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180408", "output": "3.32 3.32 3.81\n90 90 120\nSc -0.000 0.000 0.000\nMn 0.667 0.333 0.500\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBe2Ni.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.71), 30.1\u00b0(0.84), 32.9\u00b0(0.06), 40.2\u00b0(1.0), 43.0\u00b0(0.43), 51.0\u00b0(0.44), 53.7\u00b0(0.08), 62.7\u00b0(0.28), 68.9\u00b0(0.17), 71.1\u00b0(0.16), 77.0\u00b0(0.27), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69508", "output": "2.97 2.97 6.83\n90 90 90\nSr 0.500 0.500 0.500\nBe 0.000 0.000 0.847\nBe 0.000 0.000 0.153\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrF2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.53), 27.8\u00b0(1.0), 28.3\u00b0(0.5), 30.0\u00b0(0.91), 36.7\u00b0(0.13), 39.1\u00b0(0.88), 43.5\u00b0(0.46), 46.0\u00b0(0.28), 48.0\u00b0(0.32), 48.8\u00b0(0.18), 49.8\u00b0(0.39), 51.2\u00b0(0.33), 52.7\u00b0(0.34), 56.4\u00b0(0.29), 57.4\u00b0(0.15), 69.3\u00b0(0.14), 70.9\u00b0(0.12), 71.7\u00b0(0.25), 78.0\u00b0(0.13), 83.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117305", "output": "3.79 6.31 7.46\n90 90 90\nSr 0.750 0.252 0.385\nSr 0.750 0.752 0.115\nSr 0.250 0.748 0.615\nSr 0.250 0.248 0.885\nF 0.750 0.143 0.071\nF 0.750 0.643 0.429\nF 0.250 0.857 0.929\nF 0.250 0.357 0.571\nF 0.750 0.527 0.831\nF 0.750 0.027 0.669\nF 0.250 0.473 0.169\nF 0.250 0.973 0.331"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SmOsO6.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 42.4\u00b0(0.29), 52.6\u00b0(0.4), 61.5\u00b0(0.18), 69.7\u00b0(0.18), 77.5\u00b0(0.06), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166016", "output": "6.03 6.03 6.03\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSm 0.500 0.500 0.500\nOs -0.000 -0.000 0.000\nO 0.767 0.233 0.233\nO 0.767 0.233 0.767\nO 0.767 0.767 0.233\nO 0.233 0.767 0.767\nO 0.233 0.767 0.233\nO 0.233 0.233 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmNiAs.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.14), 33.9\u00b0(1.0), 44.2\u00b0(0.41), 45.7\u00b0(0.12), 56.9\u00b0(0.21), 65.5\u00b0(0.23), 74.7\u00b0(0.19), 76.8\u00b0(0.09), 81.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17443", "output": "4.10 4.10 3.97\n90 90 120\nSm 0.000 0.000 0.000\nNi 0.333 0.667 0.500\nAs 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReSi2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.51), 30.0\u00b0(1.0), 39.7\u00b0(0.55), 44.6\u00b0(0.87), 46.1\u00b0(0.38), 57.3\u00b0(0.2), 62.4\u00b0(0.24), 66.1\u00b0(0.32), 72.1\u00b0(0.05), 75.4\u00b0(0.37), 76.6\u00b0(0.08), 85.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148674", "output": "4.54 4.54 4.54\n138 138 60\nRe 0.000 0.000 0.000\nSi 0.668 0.668 0.000\nSi 0.332 0.332 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Ti4PbO12.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.22), 16.1\u00b0(0.18), 19.8\u00b0(0.26), 25.7\u00b0(0.22), 28.2\u00b0(0.13), 32.7\u00b0(1.0), 34.8\u00b0(0.08), 38.6\u00b0(0.17), 40.1\u00b0(0.1), 43.6\u00b0(0.05), 46.8\u00b0(0.3), 58.0\u00b0(0.16), 58.5\u00b0(0.29), 68.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170753", "output": "5.46 5.52 7.72\n90 90 90\nCa 0.002 0.531 0.250\nCa 0.507 0.952 0.750\nCa 0.993 0.460 0.750\nTi 0.494 0.485 0.997\nTi 0.000 0.989 0.506\nTi 0.494 0.485 0.503\nTi 0.000 0.989 0.994\nPb 0.497 0.007 0.250\nO 0.571 0.511 0.250\nO 0.954 0.980 0.250\nO 0.429 0.515 0.750\nO 0.079 0.033 0.750\nO 0.284 0.788 0.019\nO 0.206 0.301 0.465\nO 0.713 0.220 0.543\nO 0.788 0.722 0.957\nO 0.713 0.220 0.957\nO 0.788 0.722 0.543\nO 0.284 0.788 0.481\nO 0.206 0.301 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh3Cl.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.13), 32.3\u00b0(0.11), 39.8\u00b0(1.0), 46.3\u00b0(0.49), 52.2\u00b0(0.06), 67.6\u00b0(0.32), 81.4\u00b0(0.36), 85.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126553", "output": "3.92 3.92 3.92\n90 90 90\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000\nCl 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBiSeO.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.07), 24.6\u00b0(0.16), 30.0\u00b0(1.0), 32.0\u00b0(0.24), 33.5\u00b0(0.22), 37.8\u00b0(0.23), 45.9\u00b0(0.33), 51.9\u00b0(0.28), 55.8\u00b0(0.4), 67.0\u00b0(0.13), 75.0\u00b0(0.12), 89.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1118", "output": "3.95 3.95 9.08\n90 90 90\nCu 0.000 0.000 0.500\nCu 0.500 0.500 0.500\nBi 0.000 0.500 0.860\nBi 0.500 0.000 0.140\nSe 0.500 0.000 0.675\nSe 0.000 0.500 0.325\nO 0.500 0.500 0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTiCo2.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.15), 31.3\u00b0(0.22), 44.9\u00b0(1.0), 53.2\u00b0(0.06), 55.8\u00b0(0.05), 65.4\u00b0(0.14), 74.3\u00b0(0.07), 82.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181389", "output": "4.04 4.04 4.04\n60 60 60\nLi 0.500 0.500 0.500\nTi -0.000 0.000 -0.000\nCo 0.250 0.250 0.250\nCo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeO2.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 39.2\u00b0(0.1), 40.1\u00b0(0.13), 41.0\u00b0(0.18), 49.2\u00b0(0.26), 56.6\u00b0(0.2), 58.0\u00b0(0.15), 66.0\u00b0(0.14), 72.2\u00b0(0.07), 74.1\u00b0(0.06), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93458", "output": "3.70 3.70 5.12\n68 111 90\nFe 0.000 0.000 0.000\nFe 0.250 0.250 0.500\nO 0.461 0.039 0.921\nO 0.789 0.211 0.579\nO 0.211 0.789 0.421\nO 0.039 0.461 0.079"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmGePd.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.4), 27.3\u00b0(0.16), 39.0\u00b0(1.0), 46.0\u00b0(0.2), 56.3\u00b0(0.18), 61.8\u00b0(0.08), 63.6\u00b0(0.06), 70.6\u00b0(0.34), 75.6\u00b0(0.06), 83.7\u00b0(0.11), 88.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156366", "output": "4.62 4.62 4.62\n60 60 60\nPm 0.750 0.750 0.750\nGe 0.250 0.250 0.250\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaI.\nThe XRD pattern shows main peaks at: 29.8\u00b0(1.0), 42.6\u00b0(0.2), 52.8\u00b0(0.41), 61.8\u00b0(0.13), 70.1\u00b0(0.18), 85.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128885", "output": "4.25 4.25 4.25\n90 90 90\nBa 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCoP.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.83), 34.3\u00b0(0.09), 38.7\u00b0(0.28), 42.5\u00b0(1.0), 52.6\u00b0(0.58), 67.1\u00b0(0.11), 70.0\u00b0(0.17), 72.7\u00b0(0.08), 85.1\u00b0(0.1), 85.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67400", "output": "2.69 2.69 5.23\n90 90 120\nBe 0.000 0.000 0.013\nCo 0.667 0.333 0.339\nP 0.333 0.667 0.648"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAsO4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.08), 28.7\u00b0(1.0), 30.4\u00b0(0.17), 34.6\u00b0(0.2), 39.6\u00b0(0.06), 45.4\u00b0(0.05), 46.7\u00b0(0.3), 49.7\u00b0(0.12), 52.9\u00b0(0.17), 58.4\u00b0(0.26), 59.4\u00b0(0.12), 74.1\u00b0(0.08), 75.5\u00b0(0.13), 80.1\u00b0(0.06), 81.0\u00b0(0.05), 83.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50914", "output": "6.93 6.93 6.93\n136 136 63\nPr 0.500 0.500 0.000\nPr 0.250 0.750 0.500\nAs 0.000 0.000 0.000\nAs 0.750 0.250 0.500\nO 0.675 0.058 0.889\nO 0.581 0.464 0.389\nO 0.808 0.419 0.883\nO 0.214 0.325 0.383\nO 0.942 0.831 0.617\nO 0.536 0.925 0.117\nO 0.075 0.192 0.611\nO 0.169 0.786 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2VRu.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.17), 40.4\u00b0(1.0), 50.0\u00b0(0.06), 58.4\u00b0(0.12), 66.1\u00b0(0.06), 73.4\u00b0(0.27), 87.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191104", "output": "3.15 4.47 4.47\n90 90 90\nRu 0.500 0.500 0.500\nV 0.500 0.000 0.000\nTa -0.000 0.000 0.500\nTa -0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4ZrBe.\nThe XRD pattern shows main peaks at: 21.6\u00b0(1.0), 25.0\u00b0(0.52), 35.6\u00b0(0.56), 42.0\u00b0(0.73), 44.0\u00b0(0.16), 51.2\u00b0(0.06), 56.2\u00b0(0.22), 57.8\u00b0(0.2), 63.9\u00b0(0.19), 68.3\u00b0(0.22), 75.4\u00b0(0.08), 79.5\u00b0(0.15), 80.8\u00b0(0.09), 86.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67774", "output": "5.04 5.04 5.04\n60 60 60\nLi 0.120 0.627 0.627\nLi 0.627 0.627 0.627\nLi 0.627 0.120 0.627\nLi 0.627 0.627 0.120\nZr 0.250 0.250 0.250\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhBr3.\nThe XRD pattern shows main peaks at: 9.2\u00b0(0.62), 18.5\u00b0(0.11), 28.3\u00b0(0.64), 29.9\u00b0(0.07), 34.7\u00b0(1.0), 37.5\u00b0(0.06), 40.2\u00b0(0.07), 40.7\u00b0(0.26), 48.1\u00b0(0.23), 51.9\u00b0(0.1), 54.3\u00b0(0.26), 58.6\u00b0(0.08), 60.2\u00b0(0.15), 82.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125241", "output": "3.61 3.61 9.59\n89 89 121\nRh 0.250 0.250 0.125\nBr 0.250 0.250 0.625\nBr 0.750 0.750 0.305\nBr 0.750 0.750 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2C.\nThe XRD pattern shows main peaks at: 28.6\u00b0(0.85), 40.9\u00b0(1.0), 50.7\u00b0(0.21), 59.2\u00b0(0.13), 67.1\u00b0(0.26), 74.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117958", "output": "4.41 4.41 4.41\n119 60 89\nCa 0.460 0.942 0.529\nCa 0.960 0.442 0.529\nC 0.710 0.192 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeC2O6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.28), 22.3\u00b0(0.1), 22.9\u00b0(1.0), 23.7\u00b0(0.43), 33.7\u00b0(0.06), 34.9\u00b0(0.31), 36.5\u00b0(0.07), 37.7\u00b0(0.11), 39.7\u00b0(0.06), 41.0\u00b0(0.09), 44.1\u00b0(0.16), 46.9\u00b0(0.27), 48.4\u00b0(0.13), 49.0\u00b0(0.06), 52.8\u00b0(0.06), 54.0\u00b0(0.08), 58.8\u00b0(0.06), 61.3\u00b0(0.11), 64.1\u00b0(0.05), 77.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45900", "output": "4.95 5.35 5.89\n89 111 122\nLi 0.500 0.500 0.500\nLi 0.500 0.000 0.500\nFe 0.000 0.000 -0.000\nC 0.156 0.578 0.760\nC 0.844 0.422 0.240\nO 0.001 0.710 0.758\nO 0.001 0.291 0.758\nO 0.457 0.729 0.741\nO 0.543 0.271 0.259\nO 0.999 0.709 0.242\nO 0.999 0.290 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaPt2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.06), 29.5\u00b0(0.57), 42.2\u00b0(1.0), 52.3\u00b0(0.15), 61.2\u00b0(0.16), 69.4\u00b0(0.21), 77.2\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40279", "output": "4.28 4.28 4.28\n60 60 60\nLi 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nPt 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSiO4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.57), 21.8\u00b0(0.1), 23.2\u00b0(0.09), 24.1\u00b0(1.0), 29.5\u00b0(0.3), 32.5\u00b0(0.18), 33.8\u00b0(0.35), 36.2\u00b0(0.32), 37.3\u00b0(0.13), 38.4\u00b0(0.18), 48.3\u00b0(0.16), 49.5\u00b0(0.07), 58.2\u00b0(0.08), 58.8\u00b0(0.2), 61.2\u00b0(0.09), 65.9\u00b0(0.08), 66.8\u00b0(0.07), 71.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48084", "output": "4.96 5.51 6.06\n89 89 89\nLi 0.023 0.338 0.254\nLi 0.523 0.662 0.754\nCo 0.523 0.172 -0.000\nCo 0.023 0.828 0.500\nSi 0.018 0.840 0.003\nSi 0.518 0.160 0.503\nO 0.150 0.116 0.024\nO 0.687 0.864 0.985\nO 0.090 0.679 0.226\nO 0.633 0.292 0.276\nO 0.187 0.136 0.485\nO 0.650 0.884 0.524\nO 0.590 0.321 0.726\nO 0.133 0.708 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnFe4Si3.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.18), 33.0\u00b0(0.11), 38.6\u00b0(0.14), 41.4\u00b0(0.46), 41.7\u00b0(0.37), 45.9\u00b0(1.0), 47.6\u00b0(0.85), 69.3\u00b0(0.16), 75.0\u00b0(0.23), 77.8\u00b0(0.13), 82.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119167", "output": "6.66 6.66 4.67\n90 90 119\nMn 0.002 0.235 0.000\nMn 0.235 0.002 0.000\nFe 0.332 0.666 0.250\nFe 0.666 0.332 0.250\nFe 0.666 0.332 0.750\nFe 0.332 0.666 0.750\nFe 0.766 0.766 0.000\nFe 0.999 0.761 0.500\nFe 0.761 0.999 0.500\nFe 0.241 0.241 0.500\nSi 0.999 0.603 0.000\nSi 0.603 0.999 0.000\nSi 0.399 0.399 0.000\nSi -0.001 0.394 0.500\nSi 0.394 -0.001 0.500\nSi 0.605 0.605 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGePt2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.24), 32.0\u00b0(1.0), 33.5\u00b0(0.19), 38.8\u00b0(0.75), 42.4\u00b0(0.1), 43.6\u00b0(0.77), 51.2\u00b0(0.08), 52.1\u00b0(0.2), 56.0\u00b0(0.27), 58.9\u00b0(0.06), 66.0\u00b0(0.33), 66.8\u00b0(0.1), 73.5\u00b0(0.34), 77.0\u00b0(0.17), 79.3\u00b0(0.1), 83.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182608", "output": "3.29 3.29 5.35\n90 90 90\nBe 0.500 0.500 0.575\nGe -0.000 0.000 0.900\nPt 0.000 0.000 0.445\nPt 0.500 0.500 0.090"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAl2Pd2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.16), 28.4\u00b0(0.14), 29.7\u00b0(0.23), 33.5\u00b0(1.0), 40.5\u00b0(0.47), 46.2\u00b0(0.07), 49.2\u00b0(0.1), 49.7\u00b0(0.19), 53.5\u00b0(0.27), 58.7\u00b0(0.16), 66.0\u00b0(0.16), 69.3\u00b0(0.23), 83.4\u00b0(0.07), 87.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170967", "output": "4.45 4.45 10.07\n90 90 90\nLa 0.750 0.750 0.246\nLa 0.250 0.250 0.754\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAl 0.750 0.750 0.878\nAl 0.250 0.250 0.122\nPd 0.750 0.250 0.000\nPd 0.250 0.750 0.000\nPd 0.750 0.750 0.628\nPd 0.250 0.250 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAg2Sn.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.18), 18.4\u00b0(0.42), 30.2\u00b0(0.71), 31.2\u00b0(0.12), 34.0\u00b0(0.5), 34.8\u00b0(1.0), 41.8\u00b0(0.11), 46.1\u00b0(0.44), 46.7\u00b0(0.82), 49.3\u00b0(0.07), 61.3\u00b0(0.19), 62.9\u00b0(0.08), 69.9\u00b0(0.23), 71.4\u00b0(0.14), 73.4\u00b0(0.11), 79.5\u00b0(0.08), 81.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77313", "output": "11.83 6.64 6.64\n25 27 27\nNa 0.000 0.000 0.000\nAg 0.741 0.000 0.000\nAg 0.259 -0.000 -0.000\nSn 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TiBr.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.13), 30.0\u00b0(1.0), 42.9\u00b0(0.19), 48.2\u00b0(0.06), 53.2\u00b0(0.41), 62.3\u00b0(0.12), 70.6\u00b0(0.17), 86.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69350", "output": "5.96 5.96 5.96\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nTi 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySiOs2C.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.26), 29.7\u00b0(0.32), 33.4\u00b0(1.0), 34.5\u00b0(0.32), 35.2\u00b0(0.81), 35.8\u00b0(0.19), 41.3\u00b0(0.39), 42.2\u00b0(0.16), 45.6\u00b0(0.26), 47.0\u00b0(0.31), 55.7\u00b0(0.13), 56.6\u00b0(0.12), 59.6\u00b0(0.14), 61.8\u00b0(0.29), 64.4\u00b0(0.25), 71.0\u00b0(0.12), 74.8\u00b0(0.1), 75.8\u00b0(0.11), 79.6\u00b0(0.15), 86.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106633", "output": "5.91 5.91 7.13\n90 90 141\nDy 0.548 0.452 0.250\nDy 0.452 0.548 0.750\nSi 0.269 0.731 0.250\nSi 0.731 0.269 0.750\nOs 0.835 0.165 0.057\nOs 0.165 0.835 0.943\nOs 0.165 0.835 0.557\nOs 0.835 0.165 0.443\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGa.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.24), 30.4\u00b0(1.0), 31.2\u00b0(0.46), 31.8\u00b0(0.26), 38.1\u00b0(0.52), 38.6\u00b0(0.22), 40.5\u00b0(0.28), 43.5\u00b0(0.21), 49.1\u00b0(0.09), 52.4\u00b0(0.12), 53.6\u00b0(0.11), 54.4\u00b0(0.19), 54.8\u00b0(0.1), 57.2\u00b0(0.14), 60.9\u00b0(0.17), 61.3\u00b0(0.16), 67.5\u00b0(0.1), 69.2\u00b0(0.1), 70.3\u00b0(0.09), 78.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19716", "output": "4.16 4.46 6.05\n111 90 90\nNd 0.750 0.141 0.282\nNd 0.250 0.859 0.718\nGa 0.750 0.428 0.856\nGa 0.250 0.572 0.144"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeMo4Pt.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.26), 24.5\u00b0(0.28), 34.9\u00b0(0.24), 41.2\u00b0(1.0), 43.1\u00b0(0.41), 55.1\u00b0(0.07), 56.6\u00b0(0.09), 62.6\u00b0(0.09), 66.9\u00b0(0.32), 73.7\u00b0(0.21), 88.2\u00b0(0.1), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70816", "output": "5.14 5.14 5.14\n60 60 60\nBe 0.000 0.000 0.000\nMo 0.120 0.627 0.627\nMo 0.627 0.627 0.627\nMo 0.627 0.120 0.627\nMo 0.627 0.627 0.120\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSnBr.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.09), 21.8\u00b0(1.0), 25.8\u00b0(0.75), 30.2\u00b0(0.47), 32.5\u00b0(0.41), 34.0\u00b0(0.66), 40.1\u00b0(0.44), 41.9\u00b0(0.44), 44.4\u00b0(0.16), 47.1\u00b0(0.14), 50.0\u00b0(0.23), 52.0\u00b0(0.2), 53.0\u00b0(0.1), 54.5\u00b0(0.2), 57.9\u00b0(0.15), 62.2\u00b0(0.12), 63.5\u00b0(0.12), 67.2\u00b0(0.1), 68.0\u00b0(0.09), 74.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134015", "output": "5.82 4.54 3.46\n90 90 108\nBe 0.008 -0.055 0.000\nSn -0.133 0.384 0.000\nBr 0.374 -0.057 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3Br.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.58), 22.5\u00b0(1.0), 31.1\u00b0(0.55), 31.5\u00b0(0.76), 32.5\u00b0(0.23), 38.4\u00b0(0.26), 39.0\u00b0(0.13), 39.6\u00b0(0.12), 43.9\u00b0(0.09), 45.8\u00b0(0.16), 49.6\u00b0(0.13), 50.1\u00b0(0.12), 50.9\u00b0(0.23), 51.4\u00b0(0.11), 52.3\u00b0(0.11), 55.0\u00b0(0.11), 56.0\u00b0(0.13), 56.9\u00b0(0.08), 57.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125379", "output": "4.13 5.69 3.96\n44 90 90\nH 0.971 0.672 -0.349\nH 0.117 0.755 0.493\nH -0.656 0.389 0.226\nBr 0.568 0.184 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 46.8\u00b0(0.68), 55.5\u00b0(0.41), 68.3\u00b0(0.11), 75.4\u00b0(0.17), 86.9\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96736", "output": "3.88 3.88 3.88\n60 60 59\nSi 0.875 0.875 0.875\nSi 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPb3.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 36.2\u00b0(0.53), 52.2\u00b0(0.4), 62.1\u00b0(0.49), 65.2\u00b0(0.14), 76.9\u00b0(0.07), 85.3\u00b0(0.2), 88.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18093", "output": "4.96 4.96 4.96\n90 90 90\nLa 0.000 0.000 0.000\nPb 0.000 0.500 0.500\nPb 0.500 0.500 0.000\nPb 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 29.0\u00b0(0.07), 41.4\u00b0(0.7), 49.0\u00b0(0.48), 60.0\u00b0(0.11), 66.1\u00b0(0.14), 75.6\u00b0(0.18), 81.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54897", "output": "4.36 4.36 10.67\n90 90 120\nZn 0.333 0.000 0.693\nZn 0.667 0.667 0.360\nZn -0.000 0.333 0.027\nTe 0.333 -0.000 0.443\nTe 0.000 0.333 0.777\nTe 0.667 0.667 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoNiP.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.11), 34.5\u00b0(0.58), 49.6\u00b0(1.0), 61.8\u00b0(0.13), 72.7\u00b0(0.15), 83.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189615", "output": "3.68 3.68 3.68\n60 60 60\nNi 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nP 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuVO4.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.37), 30.1\u00b0(1.0), 32.7\u00b0(0.15), 36.0\u00b0(0.21), 41.3\u00b0(0.14), 47.8\u00b0(0.08), 49.4\u00b0(0.31), 51.9\u00b0(0.13), 56.7\u00b0(0.16), 61.2\u00b0(0.26), 62.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173140", "output": "4.99 4.99 6.52\n112 112 90\nLu 0.375 0.125 0.750\nLu 0.625 0.875 0.250\nV 0.875 0.625 0.750\nV 0.125 0.375 0.250\nO 0.699 0.554 0.914\nO 0.360 0.199 0.414\nO 0.054 0.715 0.414\nO 0.215 0.860 0.914\nO 0.785 0.140 0.086\nO 0.946 0.285 0.586\nO 0.640 0.801 0.586\nO 0.301 0.446 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa3.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.25), 19.9\u00b0(0.13), 28.3\u00b0(1.0), 40.4\u00b0(0.16), 50.1\u00b0(0.37), 58.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106491", "output": "6.31 6.31 6.31\n120 120 89\nBa 0.000 0.000 0.000\nCa 0.750 0.250 0.500\nCa 0.250 0.750 0.500\nCa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2ZnHg.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.13), 33.0\u00b0(1.0), 47.4\u00b0(0.19), 59.0\u00b0(0.41), 69.3\u00b0(0.12), 79.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100191", "output": "5.42 5.42 5.42\n60 60 60\nLa 0.250 0.250 0.250\nLa 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSiRu.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 27.4\u00b0(0.24), 29.2\u00b0(0.22), 31.8\u00b0(0.14), 37.1\u00b0(1.0), 40.5\u00b0(0.68), 42.5\u00b0(0.4), 48.4\u00b0(0.07), 50.1\u00b0(0.2), 59.1\u00b0(0.09), 64.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169814", "output": "6.52 7.29 7.44\n119 115 90\nTa 0.903 0.945 0.390\nTa 0.513 0.055 0.610\nTa 0.503 0.530 0.561\nTa 0.942 0.470 0.439\nTa 0.082 0.749 0.998\nTa 0.084 0.251 0.002\nSi 0.467 0.720 0.939\nSi 0.528 0.280 0.061\nSi 0.171 0.670 0.334\nSi 0.837 0.330 0.666\nSi 0.171 0.164 0.334\nSi 0.837 0.836 0.666\nRu 0.752 0.500 -0.000\nRu 0.752 -0.000 -0.000\nRu 0.254 0.910 0.751\nRu 0.503 0.090 0.249\nRu 0.254 0.341 0.751\nRu 0.503 0.659 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3PdN.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.08), 33.0\u00b0(0.19), 40.8\u00b0(1.0), 47.4\u00b0(0.59), 59.0\u00b0(0.08), 69.3\u00b0(0.34), 83.7\u00b0(0.32), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15968", "output": "3.83 3.83 3.83\n90 90 90\nCr 0.500 0.000 0.500\nCr 0.000 0.500 0.500\nCr 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.08), 27.1\u00b0(1.0), 35.6\u00b0(0.84), 38.6\u00b0(0.07), 40.7\u00b0(0.23), 43.6\u00b0(0.08), 50.6\u00b0(0.09), 53.5\u00b0(0.47), 55.6\u00b0(0.12), 56.0\u00b0(0.11), 62.0\u00b0(0.14), 68.0\u00b0(0.08), 68.9\u00b0(0.17), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42420", "output": "4.66 3.00 9.32\n90 90 90\nFe 0.000 0.000 0.000\nFe -0.000 0.000 0.500\nFe 0.424 0.500 0.748\nFe 0.576 0.500 0.252\nO 0.808 0.500 0.095\nO 0.725 0.000 0.355\nO 0.275 0.000 0.645\nO 0.192 0.500 0.905\nF 0.781 0.500 0.604\nF 0.685 0.000 0.842\nF 0.315 0.000 0.158\nF 0.219 0.500 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UFeCo.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.36), 22.5\u00b0(0.31), 36.7\u00b0(1.0), 37.5\u00b0(0.23), 43.3\u00b0(0.92), 44.0\u00b0(0.62), 45.0\u00b0(0.09), 65.7\u00b0(0.24), 66.4\u00b0(0.09), 67.2\u00b0(0.19), 70.2\u00b0(0.15), 70.8\u00b0(0.16), 71.7\u00b0(0.21), 77.4\u00b0(0.07), 78.1\u00b0(0.26), 80.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101681", "output": "4.89 4.89 4.89\n121 119 89\nU 0.121 0.871 0.250\nU 0.879 0.129 0.750\nFe 0.500 0.500 0.000\nFe 0.000 0.500 0.500\nCo 0.500 0.500 0.500\nCo 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnSi2O6.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.2), 18.9\u00b0(0.48), 19.8\u00b0(0.21), 27.2\u00b0(0.58), 29.1\u00b0(0.74), 30.2\u00b0(1.0), 34.2\u00b0(1.0), 35.8\u00b0(0.81), 37.2\u00b0(0.15), 39.6\u00b0(0.17), 41.3\u00b0(0.57), 43.9\u00b0(0.36), 46.0\u00b0(0.22), 55.4\u00b0(0.31), 56.2\u00b0(0.19), 59.0\u00b0(0.2), 60.7\u00b0(0.2), 61.3\u00b0(0.2), 65.7\u00b0(0.39), 72.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139882", "output": "6.74 6.74 5.27\n76 76 85\nTi 0.917 0.083 0.750\nTi 0.083 0.917 0.250\nZn 0.741 0.259 0.250\nZn 0.259 0.741 0.750\nSi 0.393 0.214 0.738\nSi 0.786 0.607 0.762\nSi 0.214 0.393 0.238\nSi 0.607 0.786 0.262\nO 0.778 0.965 0.158\nO 0.035 0.222 0.342\nO 0.137 0.626 0.132\nO 0.374 0.863 0.368\nO 0.863 0.374 0.868\nO 0.674 0.616 0.510\nO 0.326 0.384 0.490\nO 0.616 0.674 0.010\nO 0.222 0.035 0.842\nO 0.384 0.326 0.990\nO 0.626 0.137 0.632\nO 0.965 0.778 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCl2.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.08), 21.9\u00b0(0.96), 23.0\u00b0(0.73), 29.2\u00b0(0.38), 32.0\u00b0(1.0), 38.4\u00b0(0.51), 39.1\u00b0(0.76), 44.7\u00b0(0.22), 45.0\u00b0(0.3), 50.8\u00b0(0.16), 55.8\u00b0(0.36), 60.4\u00b0(0.21), 60.8\u00b0(0.34), 66.0\u00b0(0.12), 70.0\u00b0(0.06), 70.5\u00b0(0.12), 74.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56871", "output": "8.11 8.11 4.64\n90 90 119\nBa 0.000 0.000 0.500\nBa 0.667 0.333 0.000\nBa 0.333 0.667 0.000\nCl -0.000 0.744 0.000\nCl 0.589 0.589 0.500\nCl 0.411 -0.000 0.500\nCl 0.256 0.256 0.000\nCl -0.000 0.411 0.500\nCl 0.744 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4Al3FeO8.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.07), 16.1\u00b0(0.05), 16.8\u00b0(0.06), 20.5\u00b0(0.36), 21.0\u00b0(0.4), 30.1\u00b0(0.7), 32.6\u00b0(0.62), 34.0\u00b0(0.83), 34.7\u00b0(1.0), 36.9\u00b0(0.22), 46.0\u00b0(0.26), 47.8\u00b0(0.15), 51.8\u00b0(0.25), 56.6\u00b0(0.37), 61.3\u00b0(0.43), 62.6\u00b0(0.13), 63.4\u00b0(0.18), 67.7\u00b0(0.24), 70.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146450", "output": "5.27 5.49 7.06\n89 89 89\nNa 0.519 0.066 0.377\nNa 0.014 0.932 0.626\nNa 0.010 0.425 0.878\nNa 0.517 0.571 0.119\nAl 0.499 0.566 0.631\nAl 0.502 0.065 0.874\nAl 0.002 0.937 0.121\nFe 0.000 0.436 0.374\nO 0.649 0.468 0.419\nO 0.166 0.543 0.593\nO 0.172 0.042 0.921\nO 0.672 0.969 0.077\nO 0.077 0.103 0.331\nO 0.575 0.877 0.675\nO 0.577 0.375 0.826\nO 0.077 0.624 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErRe2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.05), 33.2\u00b0(0.26), 36.2\u00b0(0.68), 38.5\u00b0(0.11), 39.1\u00b0(0.99), 39.9\u00b0(1.0), 41.1\u00b0(0.22), 43.8\u00b0(0.23), 45.6\u00b0(0.13), 61.2\u00b0(0.26), 63.3\u00b0(0.28), 66.5\u00b0(0.35), 68.1\u00b0(0.11), 69.6\u00b0(0.3), 81.1\u00b0(0.13), 83.4\u00b0(0.12), 84.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151267", "output": "5.40 5.40 8.79\n90 90 120\nEr 0.667 0.333 0.062\nEr 0.333 0.667 0.562\nEr 0.333 0.667 0.938\nEr 0.667 0.333 0.438\nRe 0.000 0.000 0.000\nRe 0.000 0.000 0.500\nRe 0.658 0.829 0.250\nRe 0.171 0.829 0.250\nRe 0.171 0.342 0.250\nRe 0.342 0.171 0.750\nRe 0.829 0.171 0.750\nRe 0.829 0.658 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCeTe2.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.17), 26.3\u00b0(1.0), 33.3\u00b0(0.1), 36.1\u00b0(0.36), 38.9\u00b0(0.36), 42.8\u00b0(0.05), 45.4\u00b0(0.07), 47.5\u00b0(0.2), 54.1\u00b0(0.12), 59.2\u00b0(0.11), 63.0\u00b0(0.17), 68.6\u00b0(0.11), 70.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1477", "output": "8.87 8.87 8.87\n30 30 30\nRb 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nTe 0.264 0.264 0.264\nTe 0.736 0.736 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Co.\nThe XRD pattern shows main peaks at: 33.5\u00b0(0.23), 34.1\u00b0(0.64), 34.9\u00b0(1.0), 37.4\u00b0(0.14), 38.7\u00b0(0.64), 39.1\u00b0(0.15), 39.8\u00b0(0.14), 41.6\u00b0(0.27), 42.5\u00b0(0.3), 55.4\u00b0(0.11), 56.4\u00b0(0.17), 59.0\u00b0(0.08), 60.3\u00b0(0.14), 61.9\u00b0(0.06), 64.4\u00b0(0.26), 67.7\u00b0(0.22), 70.8\u00b0(0.05), 74.6\u00b0(0.07), 83.0\u00b0(0.05), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92212", "output": "3.26 5.59 9.05\n90 90 106\nZr 0.415 0.830 0.750\nZr 0.585 0.170 0.250\nZr 0.134 0.269 0.945\nZr 0.866 0.731 0.055\nZr 0.866 0.731 0.445\nZr 0.134 0.269 0.555\nCo 0.722 0.445 0.750\nCo 0.278 0.555 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTlO2.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 30.8\u00b0(0.61), 32.3\u00b0(0.62), 37.5\u00b0(0.8), 41.1\u00b0(0.27), 49.6\u00b0(0.18), 53.9\u00b0(0.28), 54.3\u00b0(0.26), 56.6\u00b0(0.24), 64.4\u00b0(0.22), 64.8\u00b0(0.1), 67.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1432", "output": "5.84 5.84 5.84\n33 33 33\nNa 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.743 0.743 0.743\nO 0.257 0.257 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNiO2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.08), 28.0\u00b0(0.16), 33.5\u00b0(0.33), 36.9\u00b0(1.0), 48.1\u00b0(0.4), 56.6\u00b0(0.06), 57.8\u00b0(0.1), 62.1\u00b0(0.42), 68.5\u00b0(0.09), 70.4\u00b0(0.1), 78.4\u00b0(0.14), 80.2\u00b0(0.05), 82.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102429", "output": "3.78 3.78 3.19\n90 90 90\nCa 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4BeTe.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.29), 19.3\u00b0(0.32), 27.4\u00b0(0.35), 32.2\u00b0(1.0), 33.7\u00b0(0.34), 42.8\u00b0(0.09), 44.0\u00b0(0.14), 48.4\u00b0(0.14), 51.5\u00b0(0.31), 56.5\u00b0(0.22), 59.3\u00b0(0.06), 60.3\u00b0(0.08), 63.9\u00b0(0.06), 66.6\u00b0(0.11), 67.4\u00b0(0.11), 77.5\u00b0(0.06), 80.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65128", "output": "6.51 6.51 6.51\n60 60 60\nCa 0.125 0.625 0.625\nCa 0.625 0.625 0.625\nCa 0.625 0.125 0.625\nCa 0.625 0.625 0.125\nBe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmAuSeO.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.63), 18.6\u00b0(0.44), 28.1\u00b0(0.39), 28.8\u00b0(0.91), 31.0\u00b0(1.0), 32.5\u00b0(0.91), 35.8\u00b0(0.5), 36.5\u00b0(0.63), 42.3\u00b0(0.45), 45.5\u00b0(0.76), 47.7\u00b0(0.23), 48.6\u00b0(0.44), 49.6\u00b0(0.28), 53.9\u00b0(0.27), 58.0\u00b0(0.29), 58.4\u00b0(0.21), 59.7\u00b0(0.29), 64.7\u00b0(0.21), 73.5\u00b0(0.16), 74.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159944", "output": "4.08 4.08 9.54\n90 90 90\nPm 0.123 0.377 0.122\nPm 0.623 0.877 0.878\nAu 0.872 0.128 0.500\nAu 0.372 0.628 0.500\nSe 0.622 0.878 0.282\nSe 0.122 0.378 0.718\nO 0.623 0.377 0.000\nO 0.123 0.877 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSiGePd2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.05), 22.6\u00b0(0.1), 33.9\u00b0(0.32), 34.6\u00b0(1.0), 35.5\u00b0(0.11), 42.3\u00b0(0.45), 46.9\u00b0(0.09), 49.9\u00b0(0.14), 55.2\u00b0(0.15), 56.4\u00b0(0.12), 61.3\u00b0(0.13), 63.2\u00b0(0.12), 72.4\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176552", "output": "4.27 4.27 5.89\n68 68 90\nCe 0.000 0.000 0.999\nSi 0.624 0.624 0.752\nGe 0.386 0.386 0.228\nPd 0.745 0.245 0.510\nPd 0.245 0.745 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoFe4Ge2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.2), 35.3\u00b0(0.3), 36.7\u00b0(1.0), 39.6\u00b0(0.36), 42.9\u00b0(0.24), 44.8\u00b0(0.09), 46.6\u00b0(0.47), 48.3\u00b0(0.27), 52.4\u00b0(0.12), 54.0\u00b0(0.06), 58.2\u00b0(0.16), 61.2\u00b0(0.13), 64.1\u00b0(0.15), 66.2\u00b0(0.11), 69.9\u00b0(0.18), 74.0\u00b0(0.08), 75.4\u00b0(0.15), 82.4\u00b0(0.09), 86.0\u00b0(0.1), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116621", "output": "7.20 7.20 3.77\n90 90 90\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nFe 0.583 0.141 0.000\nFe 0.417 0.859 0.000\nFe 0.641 0.917 0.500\nFe 0.083 0.359 0.500\nFe 0.359 0.083 0.500\nFe 0.917 0.641 0.500\nFe 0.141 0.583 0.000\nFe 0.859 0.417 0.000\nGe 0.282 0.282 0.000\nGe 0.718 0.718 0.000\nGe 0.782 0.218 0.500\nGe 0.218 0.782 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be4AlNi.\nThe XRD pattern shows main peaks at: 25.7\u00b0(1.0), 29.7\u00b0(0.2), 42.6\u00b0(0.88), 50.4\u00b0(0.85), 61.8\u00b0(0.08), 77.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102798", "output": "4.25 4.25 4.25\n60 60 60\nBe 0.626 0.626 0.122\nBe 0.626 0.122 0.626\nBe 0.122 0.626 0.626\nBe 0.626 0.626 0.626\nAl 0.250 0.250 0.250\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Tc.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.19), 31.3\u00b0(0.57), 35.1\u00b0(1.0), 36.4\u00b0(0.11), 40.8\u00b0(0.11), 47.8\u00b0(0.27), 53.0\u00b0(0.28), 55.8\u00b0(0.08), 60.6\u00b0(0.12), 62.9\u00b0(0.08), 65.2\u00b0(0.17), 66.0\u00b0(0.11), 74.1\u00b0(0.07), 86.7\u00b0(0.07), 88.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123254", "output": "3.45 3.45 9.87\n90 90 120\nEr 0.333 0.667 0.200\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.800\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ArRe.\nThe XRD pattern shows main peaks at: 12.4\u00b0(1.0), 25.0\u00b0(0.54), 38.1\u00b0(0.31), 40.2\u00b0(0.77), 46.1\u00b0(0.36), 51.3\u00b0(0.07), 54.8\u00b0(0.31), 65.6\u00b0(0.11), 68.8\u00b0(0.09), 70.2\u00b0(0.07), 74.5\u00b0(0.14), 78.4\u00b0(0.11), 81.4\u00b0(0.05), 82.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132618", "output": "2.73 2.73 7.12\n90 90 120\nAr 0.667 0.333 0.750\nRe 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMg2Sc.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.51), 24.4\u00b0(0.49), 34.8\u00b0(1.0), 41.0\u00b0(0.29), 42.9\u00b0(0.14), 50.0\u00b0(0.18), 54.8\u00b0(0.11), 56.4\u00b0(0.19), 62.3\u00b0(0.37), 73.4\u00b0(0.08), 83.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108624", "output": "5.16 5.16 5.16\n60 60 60\nEr 0.500 0.500 0.500\nMg 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nSc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiH.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.8), 25.7\u00b0(1.0), 26.2\u00b0(0.34), 28.9\u00b0(0.54), 36.6\u00b0(0.34), 37.1\u00b0(0.53), 39.1\u00b0(0.21), 39.8\u00b0(0.07), 45.6\u00b0(0.31), 48.0\u00b0(0.15), 52.8\u00b0(0.12), 54.6\u00b0(0.08), 55.2\u00b0(0.09), 59.6\u00b0(0.16), 60.7\u00b0(0.13), 61.3\u00b0(0.11), 66.2\u00b0(0.17), 67.0\u00b0(0.09), 74.1\u00b0(0.06), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118463", "output": "3.47 3.47 6.79\n90 90 90\nNa 0.000 0.000 -0.092\nLi 0.000 0.000 0.439\nH 0.000 0.000 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMn2Ge.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.2), 30.0\u00b0(0.19), 43.0\u00b0(1.0), 50.9\u00b0(0.1), 53.3\u00b0(0.06), 62.4\u00b0(0.16), 70.8\u00b0(0.08), 78.8\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79878", "output": "4.21 4.21 4.21\n59 60 59\nTa 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nMn 0.000 1.000 1.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCu.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.13), 40.9\u00b0(0.58), 42.1\u00b0(1.0), 55.2\u00b0(0.05), 59.3\u00b0(0.17), 62.9\u00b0(0.06), 75.4\u00b0(0.3), 77.8\u00b0(0.13), 88.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20570", "output": "3.12 3.12 5.91\n90 90 90\nTi 0.500 0.000 0.357\nTi 0.000 0.500 0.643\nCu 0.500 0.000 0.889\nCu 0.000 0.500 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeOF2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.7), 19.0\u00b0(1.0), 21.6\u00b0(0.1), 23.9\u00b0(0.08), 27.6\u00b0(0.09), 30.6\u00b0(0.18), 35.3\u00b0(0.07), 36.1\u00b0(0.14), 37.1\u00b0(0.29), 43.7\u00b0(0.26), 45.2\u00b0(0.5), 48.9\u00b0(0.05), 58.1\u00b0(0.06), 59.8\u00b0(0.1), 64.5\u00b0(0.16), 64.9\u00b0(0.15), 65.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112855", "output": "6.35 6.35 5.04\n83 83 83\nLi 0.771 0.598 0.691\nLi 0.598 0.771 0.191\nLi 0.402 0.229 0.809\nLi 0.229 0.402 0.309\nFe 0.929 0.071 0.750\nFe 0.242 0.758 0.750\nFe 0.758 0.242 0.250\nFe 0.071 0.929 0.250\nO 0.021 0.190 0.390\nO 0.190 0.021 0.890\nO 0.810 0.979 0.110\nO 0.979 0.810 0.610\nF 0.523 0.716 0.866\nF 0.873 0.350 0.896\nF 0.716 0.523 0.366\nF 0.350 0.873 0.396\nF 0.650 0.127 0.604\nF 0.284 0.477 0.634\nF 0.127 0.650 0.104\nF 0.477 0.284 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Os.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.25), 26.2\u00b0(0.09), 37.4\u00b0(1.0), 44.2\u00b0(0.14), 53.9\u00b0(0.17), 59.2\u00b0(0.06), 67.5\u00b0(0.35), 79.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40364", "output": "4.81 4.81 4.81\n60 60 60\nLi 0.250 0.250 0.250\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nOs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTe2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.68), 30.2\u00b0(0.47), 30.9\u00b0(1.0), 34.8\u00b0(0.08), 37.8\u00b0(0.15), 38.3\u00b0(0.38), 38.8\u00b0(0.33), 39.6\u00b0(0.1), 43.7\u00b0(0.06), 48.8\u00b0(0.43), 49.4\u00b0(0.22), 53.7\u00b0(0.08), 59.0\u00b0(0.16), 64.5\u00b0(0.07), 80.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29730", "output": "3.69 7.71 9.54\n110 90 103\nTa 0.363 0.721 0.709\nTa 0.641 0.276 0.290\nTa 0.002 0.999 0.999\nTe 0.354 0.703 0.986\nTe 0.650 0.294 0.013\nTe 0.706 0.408 0.620\nTe 0.996 0.987 0.692\nTe 0.008 0.010 0.306\nTe 0.297 0.590 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiTeIr.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.15), 26.9\u00b0(0.31), 30.1\u00b0(0.91), 33.1\u00b0(0.71), 38.4\u00b0(0.31), 45.4\u00b0(1.0), 47.5\u00b0(0.13), 49.6\u00b0(0.2), 51.6\u00b0(0.42), 62.7\u00b0(0.17), 64.4\u00b0(0.23), 66.1\u00b0(0.09), 69.5\u00b0(0.1), 74.4\u00b0(0.28), 77.6\u00b0(0.19), 79.1\u00b0(0.11), 82.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112375", "output": "6.63 6.63 6.63\n90 90 90\nBi 0.132 0.868 0.368\nBi 0.868 0.368 0.132\nBi 0.368 0.132 0.868\nBi 0.632 0.632 0.632\nTe 0.874 0.126 0.626\nTe 0.126 0.626 0.874\nTe 0.626 0.874 0.126\nTe 0.374 0.374 0.374\nIr 0.494 0.506 0.006\nIr 0.506 0.006 0.494\nIr 0.006 0.494 0.506\nIr 0.994 0.994 0.994"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6Mn3CoO10.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.09), 16.8\u00b0(0.07), 18.8\u00b0(1.0), 37.1\u00b0(0.37), 38.7\u00b0(0.07), 44.8\u00b0(0.75), 49.0\u00b0(0.11), 59.1\u00b0(0.12), 64.8\u00b0(0.19), 65.7\u00b0(0.21), 83.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144543", "output": "4.92 5.76 6.41\n76 82 106\nLi 0.790 0.104 0.409\nLi 0.992 0.496 0.996\nLi 0.607 0.698 0.795\nLi 0.409 0.300 0.195\nLi 0.204 0.901 0.606\nLi 0.602 0.204 0.796\nMn 0.002 0.005 0.995\nMn 0.197 0.394 0.606\nMn 0.401 0.802 0.197\nCo 0.799 0.598 0.402\nO 0.700 0.123 0.105\nO 0.915 0.546 0.680\nO 0.497 0.733 0.490\nO 0.279 0.339 0.894\nO 0.101 0.934 0.286\nO 0.920 0.060 0.707\nO 0.102 0.467 0.313\nO 0.701 0.668 0.109\nO 0.495 0.275 0.498\nO 0.287 0.852 0.922"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNdAu2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.11), 24.8\u00b0(0.21), 35.3\u00b0(1.0), 41.7\u00b0(0.06), 43.6\u00b0(0.06), 50.8\u00b0(0.18), 57.4\u00b0(0.09), 63.4\u00b0(0.37), 74.8\u00b0(0.12), 85.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41312", "output": "5.08 5.08 5.08\n60 60 60\nNa 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZr.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.24), 33.4\u00b0(0.23), 34.8\u00b0(1.0), 45.8\u00b0(0.15), 54.1\u00b0(0.17), 60.7\u00b0(0.19), 65.1\u00b0(0.21), 65.9\u00b0(0.15), 85.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123307", "output": "3.39 3.39 5.36\n90 90 120\nY 0.333 0.667 0.250\nZr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg6Nb.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.31), 23.2\u00b0(0.63), 27.1\u00b0(0.29), 31.3\u00b0(0.23), 34.6\u00b0(0.22), 35.9\u00b0(1.0), 44.4\u00b0(0.16), 45.5\u00b0(0.22), 47.3\u00b0(0.14), 55.8\u00b0(0.17), 62.8\u00b0(0.19), 67.3\u00b0(0.19), 68.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92846", "output": "6.59 6.59 5.19\n90 90 119\nBa 0.083 0.417 0.250\nMg 0.113 0.931 0.250\nMg 0.569 0.387 0.250\nMg 0.569 0.931 0.250\nMg 0.436 0.593 0.750\nMg 0.907 0.064 0.750\nMg 0.907 0.593 0.750\nNb 0.417 0.083 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPdW2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.13), 28.9\u00b0(0.34), 41.3\u00b0(1.0), 48.8\u00b0(0.06), 51.1\u00b0(0.1), 59.8\u00b0(0.18), 67.7\u00b0(0.14), 75.2\u00b0(0.36), 89.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51132", "output": "4.38 4.38 4.38\n60 60 60\nLi 0.000 0.000 0.000\nPd 0.500 0.500 0.500\nW 0.750 0.750 0.750\nW 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3In.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.05), 37.2\u00b0(1.0), 43.2\u00b0(0.44), 62.8\u00b0(0.27), 75.3\u00b0(0.27), 79.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79369", "output": "5.12 5.12 5.12\n131 131 70\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nZn 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6Mn2OF11.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.39), 19.0\u00b0(0.85), 20.3\u00b0(0.98), 21.5\u00b0(1.0), 22.0\u00b0(0.46), 24.1\u00b0(0.26), 24.6\u00b0(0.37), 25.5\u00b0(0.44), 32.5\u00b0(0.48), 33.2\u00b0(0.38), 35.4\u00b0(0.28), 40.9\u00b0(0.94), 41.2\u00b0(0.75), 42.1\u00b0(0.71), 50.5\u00b0(0.21), 53.8\u00b0(0.46), 54.6\u00b0(0.41), 55.8\u00b0(0.35), 64.7\u00b0(0.45), 65.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119340", "output": "5.00 5.43 8.69\n86 73 117\nLi 0.145 0.342 0.060\nLi 0.363 0.407 0.689\nLi 0.633 0.604 0.337\nLi 0.866 0.145 0.412\nLi 0.825 0.617 0.930\nLi 0.638 0.132 0.819\nMn 0.164 0.898 0.569\nMn 0.336 0.852 0.180\nO 0.411 0.875 0.375\nF 0.553 0.113 0.614\nF 0.454 0.375 0.875\nF 0.728 0.195 0.044\nF 0.768 0.724 0.530\nF 0.074 0.025 0.219\nF 0.244 0.269 0.470\nF 0.554 0.636 0.135\nF 0.076 0.554 0.706\nF 0.945 0.481 0.279\nF 0.255 0.783 0.981\nF 0.953 0.967 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPd3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.1), 31.3\u00b0(0.09), 38.6\u00b0(1.0), 44.8\u00b0(0.53), 65.3\u00b0(0.31), 78.4\u00b0(0.4), 82.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40954", "output": "4.04 4.04 4.04\n90 90 90\nHg 0.000 0.000 0.000\nPd 0.000 0.500 0.500\nPd 0.500 0.000 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2FeCo.\nThe XRD pattern shows main peaks at: 33.5\u00b0(0.5), 34.6\u00b0(0.96), 48.9\u00b0(1.0), 49.7\u00b0(0.46), 61.3\u00b0(0.32), 70.3\u00b0(0.07), 73.0\u00b0(0.13), 80.8\u00b0(0.14), 82.7\u00b0(0.13), 83.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74515", "output": "2.59 2.59 5.35\n90 90 90\nBe 0.000 0.000 0.772\nBe 0.000 0.000 0.228\nFe 0.500 0.500 0.500\nCo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaClF.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.45), 14.3\u00b0(1.0), 17.3\u00b0(0.52), 20.3\u00b0(0.45), 22.5\u00b0(0.27), 24.1\u00b0(0.11), 28.2\u00b0(0.08), 28.9\u00b0(0.19), 30.5\u00b0(0.13), 32.4\u00b0(0.28), 33.9\u00b0(0.18), 35.8\u00b0(0.15), 38.0\u00b0(0.08), 41.5\u00b0(0.11), 42.0\u00b0(0.09), 44.1\u00b0(0.17), 44.6\u00b0(0.08), 46.4\u00b0(0.08), 51.8\u00b0(0.09), 55.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137896", "output": "6.18 6.18 9.18\n90 90 90\nBa 0.000 0.000 0.205\nCl 0.000 0.000 0.511\nF 0.000 0.000 -0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe12.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.19), 34.1\u00b0(0.06), 37.7\u00b0(0.39), 38.7\u00b0(0.18), 43.5\u00b0(0.74), 43.8\u00b0(1.0), 44.6\u00b0(0.8), 46.3\u00b0(0.07), 49.2\u00b0(0.29), 50.0\u00b0(0.5), 63.2\u00b0(0.07), 64.1\u00b0(0.09), 65.4\u00b0(0.08), 69.4\u00b0(0.06), 73.6\u00b0(0.18), 78.6\u00b0(0.1), 80.0\u00b0(0.2), 80.6\u00b0(0.2), 83.0\u00b0(0.1), 84.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153861", "output": "6.33 6.33 6.33\n97 97 136\nY 0.000 0.000 0.000\nFe 0.000 0.640 0.640\nFe 0.000 0.360 0.360\nFe 0.360 -0.000 0.360\nFe 0.640 0.000 0.640\nFe 0.727 0.500 0.227\nFe 0.273 0.500 0.773\nFe 0.500 0.727 0.227\nFe 0.500 0.273 0.773\nFe -0.000 0.500 -0.000\nFe 0.500 -0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CuWO6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.32), 20.6\u00b0(0.06), 23.3\u00b0(0.08), 31.2\u00b0(1.0), 33.2\u00b0(0.48), 35.3\u00b0(0.05), 38.7\u00b0(0.12), 41.8\u00b0(0.22), 47.6\u00b0(0.28), 54.4\u00b0(0.24), 58.0\u00b0(0.41), 65.2\u00b0(0.2), 69.8\u00b0(0.13), 78.2\u00b0(0.07), 79.3\u00b0(0.1), 84.6\u00b0(0.09), 88.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150853", "output": "5.77 5.77 5.77\n124 124 82\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nCu 0.500 0.500 0.000\nW 0.000 0.000 0.000\nO 0.195 0.301 0.496\nO 0.805 0.699 0.504\nO 0.301 0.805 0.106\nO 0.699 0.195 0.894\nO 0.225 0.225 0.000\nO 0.775 0.775 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLa2Mg.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.2), 31.4\u00b0(1.0), 37.0\u00b0(0.12), 44.9\u00b0(0.18), 49.2\u00b0(0.06), 55.8\u00b0(0.4), 65.4\u00b0(0.11), 74.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157171", "output": "5.70 5.70 5.70\n60 60 60\nYb 0.750 0.750 0.750\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nMg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiOsRu.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.22), 40.2\u00b0(1.0), 58.2\u00b0(0.17), 73.1\u00b0(0.35), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187365", "output": "4.48 4.48 4.48\n60 59 60\nHf 0.750 0.750 0.750\nTi 0.250 0.250 0.250\nOs 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2S.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.12), 26.2\u00b0(0.13), 27.9\u00b0(0.48), 36.0\u00b0(1.0), 37.4\u00b0(0.42), 43.6\u00b0(0.6), 47.3\u00b0(0.22), 48.5\u00b0(0.13), 49.5\u00b0(0.11), 51.4\u00b0(0.08), 58.0\u00b0(0.06), 60.7\u00b0(0.08), 63.7\u00b0(0.16), 65.2\u00b0(0.08), 66.5\u00b0(0.16), 71.7\u00b0(0.13), 73.1\u00b0(0.12), 79.4\u00b0(0.08), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18885", "output": "4.42 4.42 7.97\n109 109 114\nAg 0.212 0.546 0.379\nAg 0.546 0.212 0.879\nAg 0.454 0.788 0.121\nAg 0.788 0.454 0.621\nS 0.000 -0.000 0.500\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAsPd2.\nThe XRD pattern shows main peaks at: 40.3\u00b0(1.0), 58.3\u00b0(0.16), 73.2\u00b0(0.34), 87.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75734", "output": "4.48 4.48 4.48\n60 60 60\nZn 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGa3B4O12.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.14), 18.5\u00b0(0.21), 24.5\u00b0(0.86), 30.8\u00b0(0.23), 32.0\u00b0(1.0), 37.5\u00b0(0.27), 45.3\u00b0(0.17), 46.2\u00b0(0.24), 50.1\u00b0(0.1), 52.7\u00b0(0.29), 53.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57122", "output": "6.08 6.08 6.08\n104 104 104\nNd 0.000 0.000 0.000\nGa 0.448 -0.000 0.552\nGa -0.000 0.552 0.448\nGa 0.552 0.448 0.000\nB 0.055 0.500 0.945\nB 0.500 0.500 0.500\nB 0.500 0.945 0.055\nB 0.945 0.055 0.500\nO 0.355 0.645 0.500\nO 0.500 0.355 0.645\nO 0.645 0.500 0.355\nO 0.028 0.625 0.786\nO 0.375 0.972 0.214\nO 0.500 0.090 0.910\nO 0.910 0.500 0.090\nO 0.090 0.910 0.500\nO 0.972 0.214 0.375\nO 0.625 0.786 0.028\nO 0.214 0.375 0.972\nO 0.786 0.028 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeB.\nThe XRD pattern shows main peaks at: 15.9\u00b0(1.0), 43.8\u00b0(0.06), 44.4\u00b0(0.12), 59.2\u00b0(0.06), 64.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35938", "output": "3.71 3.00 5.65\n90 99 90\nLi 0.227 0.750 0.341\nLi 0.773 0.250 0.659\nBe 0.351 0.750 0.885\nBe 0.649 0.250 0.115\nB 0.882 0.750 0.973\nB 0.118 0.250 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSb4O8.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.14), 18.6\u00b0(0.84), 30.5\u00b0(0.68), 32.4\u00b0(0.63), 37.6\u00b0(0.15), 39.2\u00b0(1.0), 43.7\u00b0(0.24), 53.0\u00b0(0.37), 54.3\u00b0(0.16), 56.7\u00b0(0.27), 60.2\u00b0(0.25), 63.6\u00b0(0.1), 67.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58619", "output": "6.23 6.23 6.23\n67 67 67\nZn 0.500 0.500 0.500\nSb 0.500 1.000 0.500\nSb 1.000 0.500 0.500\nSb 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nO 0.742 0.281 0.742\nO 0.258 0.258 0.719\nO 0.258 0.719 0.258\nO 0.719 0.258 0.258\nO 0.265 0.265 0.265\nO 0.735 0.735 0.735\nO 0.281 0.742 0.742\nO 0.742 0.742 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSnCl.\nThe XRD pattern shows main peaks at: 20.5\u00b0(1.0), 28.9\u00b0(0.38), 35.8\u00b0(0.95), 41.6\u00b0(0.18), 46.7\u00b0(0.62), 51.5\u00b0(0.2), 56.1\u00b0(0.15), 64.4\u00b0(0.28), 72.1\u00b0(0.18), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134032", "output": "5.01 5.01 3.09\n90 90 120\nBe 0.000 0.000 0.000\nSn 0.667 0.333 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2BO3.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.24), 21.6\u00b0(0.78), 24.7\u00b0(0.79), 29.1\u00b0(0.95), 34.3\u00b0(1.0), 36.5\u00b0(0.17), 40.9\u00b0(0.57), 44.0\u00b0(0.13), 45.7\u00b0(0.53), 49.2\u00b0(0.31), 54.4\u00b0(0.25), 55.9\u00b0(0.2), 56.9\u00b0(0.26), 58.2\u00b0(0.26), 68.1\u00b0(0.15), 69.4\u00b0(0.28), 72.2\u00b0(0.1), 76.4\u00b0(0.1), 82.4\u00b0(0.14), 86.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114505", "output": "8.65 8.65 8.65\n155 155 35\nSr 0.629 0.629 0.000\nSr 0.371 0.371 -0.000\nB 0.000 0.000 0.000\nO 0.500 0.500 -0.000\nO 0.080 0.080 0.000\nO 0.920 0.920 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo3O4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.69), 21.4\u00b0(0.17), 30.9\u00b0(0.11), 36.4\u00b0(0.17), 37.9\u00b0(0.72), 43.5\u00b0(0.55), 44.3\u00b0(1.0), 49.7\u00b0(0.07), 58.7\u00b0(0.07), 63.9\u00b0(0.54), 64.3\u00b0(0.14), 64.7\u00b0(0.13), 76.1\u00b0(0.11), 77.4\u00b0(0.13), 80.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102845", "output": "5.06 5.06 2.90\n90 90 110\nLi 0.500 0.500 0.500\nCo 0.500 -0.000 0.000\nCo 0.000 0.000 0.500\nCo -0.000 0.500 0.000\nO 0.771 0.771 0.000\nO 0.232 0.768 0.500\nO 0.768 0.232 0.500\nO 0.229 0.229 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3BrO.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.5), 32.0\u00b0(1.0), 39.5\u00b0(0.28), 45.9\u00b0(0.26), 51.7\u00b0(0.22), 57.1\u00b0(0.34), 67.0\u00b0(0.15), 71.6\u00b0(0.11), 76.2\u00b0(0.14), 80.6\u00b0(0.11), 85.0\u00b0(0.05), 89.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8673", "output": "3.95 3.95 3.95\n90 90 90\nLi 0.500 0.000 0.000\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nBr 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6AlSi.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.19), 34.0\u00b0(0.19), 35.3\u00b0(0.43), 38.1\u00b0(0.44), 38.4\u00b0(1.0), 49.8\u00b0(0.12), 60.3\u00b0(0.17), 61.1\u00b0(0.08), 65.5\u00b0(0.22), 71.9\u00b0(0.18), 72.6\u00b0(0.1), 73.3\u00b0(0.08), 74.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94754", "output": "6.14 6.14 5.08\n90 90 120\nMg 0.167 0.846 0.250\nMg 0.654 0.333 0.250\nMg 0.666 0.834 0.250\nMg 0.335 0.658 0.750\nMg 0.842 0.165 0.750\nMg 0.835 0.665 0.750\nAl 0.159 0.341 0.250\nSi 0.342 0.158 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiN2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.2), 33.4\u00b0(0.15), 35.0\u00b0(0.76), 40.7\u00b0(1.0), 44.5\u00b0(0.07), 58.7\u00b0(0.33), 59.0\u00b0(0.32), 70.3\u00b0(0.25), 73.9\u00b0(0.14), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100780", "output": "5.41 5.41 5.41\n33 33 33\nZr 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nN 0.255 0.255 0.255\nN 0.745 0.745 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HgAu.\nThe XRD pattern shows main peaks at: 27.8\u00b0(1.0), 39.8\u00b0(0.89), 49.2\u00b0(0.28), 57.5\u00b0(0.16), 65.1\u00b0(0.38), 72.2\u00b0(0.33), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39686", "output": "4.53 4.53 4.53\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nHg 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeTe.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.17), 24.8\u00b0(0.75), 25.2\u00b0(1.0), 34.5\u00b0(0.33), 34.9\u00b0(0.7), 35.6\u00b0(0.57), 43.2\u00b0(0.35), 43.5\u00b0(0.74), 47.6\u00b0(0.18), 51.7\u00b0(0.14), 54.6\u00b0(0.24), 58.1\u00b0(0.14), 59.4\u00b0(0.1), 60.1\u00b0(0.13), 63.9\u00b0(0.27), 66.2\u00b0(0.2), 67.7\u00b0(0.12), 73.4\u00b0(0.18), 83.2\u00b0(0.1), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138151", "output": "3.82 5.54 3.54\n90 90 69\nHf 0.075 -0.196 0.000\nBe 0.413 0.128 0.000\nTe -0.216 0.386 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UPb3.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 37.2\u00b0(0.51), 53.6\u00b0(0.33), 63.9\u00b0(0.44), 67.1\u00b0(0.13), 79.3\u00b0(0.06), 88.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126440", "output": "4.83 4.83 4.83\n90 90 90\nU 0.000 0.500 0.000\nPb 0.000 0.000 0.500\nPb 0.500 0.500 0.500\nPb 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMnZnFeO6.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.07), 20.6\u00b0(0.07), 23.5\u00b0(0.06), 32.7\u00b0(0.25), 33.5\u00b0(1.0), 34.0\u00b0(0.19), 39.8\u00b0(0.08), 40.7\u00b0(0.09), 41.8\u00b0(0.06), 47.9\u00b0(0.29), 48.3\u00b0(0.13), 58.9\u00b0(0.19), 59.6\u00b0(0.12), 60.5\u00b0(0.24), 68.6\u00b0(0.05), 70.4\u00b0(0.13), 80.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116771", "output": "5.47 5.27 7.54\n89 90 89\nLa 0.005 0.992 0.250\nLa 0.495 0.492 0.750\nMn 0.501 0.001 0.500\nMn 0.999 0.501 -0.000\nZn 0.504 0.529 0.250\nZn 0.996 0.029 0.750\nFe 0.501 0.001 0.000\nFe 0.999 0.501 0.500\nO 0.732 0.736 0.444\nO 0.768 0.236 0.944\nO 0.763 0.228 0.555\nO 0.503 0.928 0.745\nO 0.498 0.140 0.255\nO 0.224 0.227 0.944\nO 0.271 0.719 0.055\nO 0.229 0.219 0.555\nO 0.737 0.728 0.055\nO 0.002 0.640 0.755\nO 0.276 0.727 0.444\nO 0.997 0.428 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LaCl7.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.14), 21.4\u00b0(0.57), 22.2\u00b0(1.0), 22.5\u00b0(0.94), 30.8\u00b0(0.93), 32.7\u00b0(0.43), 34.5\u00b0(0.18), 37.7\u00b0(0.45), 38.4\u00b0(0.3), 38.7\u00b0(0.73), 39.8\u00b0(0.52), 42.8\u00b0(0.21), 43.5\u00b0(0.09), 45.2\u00b0(0.16), 46.0\u00b0(0.16), 59.9\u00b0(0.13), 60.8\u00b0(0.13), 62.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165731", "output": "8.08 9.15 9.60\n115 114 63\nBa 0.691 0.906 0.281\nBa 0.315 0.594 0.219\nBa 0.685 0.406 0.781\nBa 0.309 0.094 0.719\nLa 0.009 0.250 0.250\nLa 0.991 0.750 0.750\nCl 0.313 0.969 0.360\nCl 0.121 0.793 0.527\nCl 0.386 0.708 0.973\nCl 0.078 0.469 0.860\nCl 0.931 0.907 0.081\nCl 0.622 0.750 0.750\nCl 0.244 0.407 0.581\nCl 0.756 0.593 0.419\nCl 0.378 0.250 0.250\nCl 0.069 0.093 0.919\nCl 0.922 0.531 0.140\nCl 0.614 0.292 0.027\nCl 0.879 0.207 0.473\nCl 0.687 0.031 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuGeIr.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.28), 34.4\u00b0(0.79), 35.7\u00b0(0.36), 36.1\u00b0(1.0), 38.0\u00b0(0.23), 41.5\u00b0(0.61), 42.1\u00b0(0.4), 42.6\u00b0(0.5), 43.7\u00b0(0.1), 44.8\u00b0(0.08), 56.7\u00b0(0.18), 58.3\u00b0(0.13), 60.6\u00b0(0.11), 61.4\u00b0(0.26), 62.7\u00b0(0.09), 68.5\u00b0(0.37), 72.6\u00b0(0.09), 73.7\u00b0(0.13), 77.2\u00b0(0.1), 79.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21644", "output": "4.25 6.71 7.60\n90 90 90\nLu 0.750 0.510 0.808\nLu 0.250 0.990 0.308\nLu 0.750 0.010 0.692\nLu 0.250 0.490 0.192\nGe 0.250 0.713 0.613\nGe 0.250 0.213 0.887\nGe 0.750 0.287 0.387\nGe 0.750 0.787 0.113\nIr 0.250 0.834 0.936\nIr 0.250 0.334 0.564\nIr 0.750 0.666 0.436\nIr 0.750 0.166 0.064"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2NiSb.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.07), 41.7\u00b0(1.0), 60.4\u00b0(0.16), 76.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107768", "output": "4.33 4.34 4.34\n60 60 60\nCu 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nNi 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTi2InO.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.46), 30.5\u00b0(0.67), 37.6\u00b0(1.0), 43.4\u00b0(0.2), 43.8\u00b0(0.39), 48.9\u00b0(0.11), 49.3\u00b0(0.1), 54.3\u00b0(0.26), 63.4\u00b0(0.24), 63.7\u00b0(0.12), 67.7\u00b0(0.07), 71.6\u00b0(0.05), 72.3\u00b0(0.05), 75.7\u00b0(0.12), 76.4\u00b0(0.23), 80.2\u00b0(0.12), 87.8\u00b0(0.06), 88.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192927", "output": "4.13 4.13 4.17\n90 90 90\nTi -0.000 0.500 -0.000\nTi 0.500 0.000 0.000\nLi 0.000 0.000 0.500\nO 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiO3.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.11), 18.4\u00b0(0.1), 21.1\u00b0(0.14), 29.7\u00b0(1.0), 30.3\u00b0(0.98), 35.4\u00b0(0.14), 43.0\u00b0(0.39), 47.9\u00b0(0.25), 52.3\u00b0(0.13), 53.5\u00b0(0.43), 53.9\u00b0(0.29), 63.1\u00b0(0.14), 65.2\u00b0(0.09), 87.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50167", "output": "5.89 5.89 6.02\n60 60 59\nCd 0.364 0.364 0.909\nCd 0.632 0.632 0.103\nBi 0.138 0.138 0.585\nBi 0.851 0.851 0.447\nO 0.043 0.485 0.735\nO 0.485 0.736 0.735\nO 0.736 0.043 0.735\nO 0.219 0.966 0.250\nO 0.566 0.219 0.250\nO 0.966 0.566 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4NaB3N6.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.68), 31.8\u00b0(1.0), 39.3\u00b0(0.3), 45.6\u00b0(0.2), 51.4\u00b0(0.38), 56.7\u00b0(0.35), 66.5\u00b0(0.12), 71.2\u00b0(0.16), 75.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10548", "output": "6.89 6.89 6.89\n109 109 109\nBa 0.000 0.500 0.000\nBa 0.500 0.000 0.000\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.500\nNa 0.000 0.000 0.000\nB 0.500 0.500 0.000\nB 0.500 0.000 0.500\nB 0.000 0.500 0.500\nN 0.000 0.670 0.670\nN 0.330 0.330 -0.000\nN -0.000 0.330 0.330\nN 0.330 -0.000 0.330\nN 0.670 0.000 0.670\nN 0.670 0.670 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O4F2.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 36.1\u00b0(0.49), 39.5\u00b0(0.09), 41.4\u00b0(0.15), 54.6\u00b0(0.53), 57.2\u00b0(0.12), 64.7\u00b0(0.08), 69.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112757", "output": "4.56 8.90 4.56\n89 89 89\nMn -0.000 0.650 -0.000\nMn 0.500 0.148 0.500\nMn 0.500 0.515 0.500\nMn -0.000 0.330 -0.000\nMn 0.500 0.837 0.500\nMn 0.000 0.020 0.000\nO 0.196 0.495 0.804\nO 0.200 0.168 0.800\nO 0.696 0.669 0.696\nO 0.696 1.000 0.696\nO 0.304 -0.000 0.304\nO 0.804 0.495 0.196\nO 0.800 0.168 0.200\nO 0.304 0.669 0.304\nF 0.685 0.329 0.685\nF 0.815 0.838 0.185\nF 0.315 0.329 0.315\nF 0.185 0.838 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.18), 17.8\u00b0(0.26), 21.0\u00b0(0.1), 32.5\u00b0(0.26), 33.6\u00b0(0.05), 36.0\u00b0(0.33), 37.3\u00b0(1.0), 49.3\u00b0(0.16), 57.3\u00b0(0.08), 65.6\u00b0(0.16), 69.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169449", "output": "4.99 3.21 15.98\n90 90 90\nLi 0.500 0.500 0.386\nLi 0.500 0.000 0.219\nLi 0.500 0.000 0.886\nLi 0.500 0.500 0.719\nMg 0.000 -0.000 0.001\nMg 0.000 0.500 0.172\nMg 0.000 -0.000 0.336\nMg 0.500 0.500 0.053\nMg 0.000 0.500 0.501\nMg 0.000 -0.000 0.672\nMg 0.000 0.500 0.836\nMg 0.500 0.000 0.553"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsIF.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.67), 25.4\u00b0(0.87), 33.4\u00b0(0.42), 37.5\u00b0(0.94), 43.6\u00b0(0.1), 45.8\u00b0(1.0), 51.1\u00b0(0.13), 52.1\u00b0(0.12), 57.0\u00b0(0.09), 66.0\u00b0(0.31), 67.7\u00b0(0.15), 73.5\u00b0(0.23), 80.0\u00b0(0.09), 85.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115403", "output": "4.80 4.80 3.51\n90 90 120\nAs 0.000 0.000 0.000\nI 0.667 0.333 0.000\nF 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3TmS4.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.63), 31.9\u00b0(1.0), 45.8\u00b0(0.55), 54.3\u00b0(0.27), 57.0\u00b0(0.13), 66.7\u00b0(0.11), 73.6\u00b0(0.07), 75.9\u00b0(0.22), 84.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170432", "output": "3.95 5.61 7.95\n90 90 90\nSm 0.500 0.500 0.253\nSm -0.000 -0.000 0.500\nSm 0.500 0.500 0.747\nTm -0.000 -0.000 0.000\nS -0.000 0.500 0.500\nS 0.500 -0.000 0.762\nS -0.000 0.500 0.000\nS 0.500 0.000 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2OsN3.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.56), 20.3\u00b0(0.34), 26.3\u00b0(0.62), 32.6\u00b0(0.17), 34.8\u00b0(0.41), 36.3\u00b0(0.5), 37.4\u00b0(0.5), 39.4\u00b0(1.0), 41.3\u00b0(0.27), 41.9\u00b0(0.23), 42.9\u00b0(0.43), 51.1\u00b0(0.22), 54.4\u00b0(0.15), 56.9\u00b0(0.22), 59.5\u00b0(0.31), 63.7\u00b0(0.12), 67.4\u00b0(0.14), 69.9\u00b0(0.14), 71.8\u00b0(0.16), 76.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146235", "output": "5.17 5.50 4.95\n90 90 122\nMn 0.359 0.390 0.523\nMn 0.641 0.030 0.523\nMn 0.641 0.610 0.023\nMn 0.359 0.970 0.023\nOs 0.000 0.640 0.439\nOs -0.000 0.360 0.939\nN 0.326 0.270 0.884\nN 0.674 0.944 0.884\nN 0.674 0.730 0.384\nN 0.326 0.056 0.384\nN 0.000 0.713 0.835\nN -0.000 0.287 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Co13B2.\nThe XRD pattern shows main peaks at: 32.3\u00b0(0.67), 35.5\u00b0(0.32), 39.3\u00b0(0.1), 41.2\u00b0(0.62), 42.0\u00b0(0.1), 43.8\u00b0(1.0), 61.7\u00b0(0.22), 69.5\u00b0(0.23), 75.1\u00b0(0.2), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86464", "output": "5.06 5.06 10.75\n90 90 120\nNd 0.000 0.000 0.000\nNd 0.000 0.000 0.677\nNd 0.000 0.000 0.323\nCo 0.500 0.500 0.864\nCo 0.500 0.000 0.864\nCo 0.000 0.500 0.136\nCo 0.500 0.500 0.136\nCo 0.500 0.000 0.136\nCo 0.333 0.667 0.681\nCo 0.667 0.333 0.681\nCo 0.333 0.667 0.319\nCo 0.000 0.500 0.500\nCo 0.500 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.864\nCo 0.667 0.333 0.319\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbTl.\nThe XRD pattern shows main peaks at: 33.4\u00b0(1.0), 47.9\u00b0(0.18), 59.7\u00b0(0.37), 70.1\u00b0(0.12), 79.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16625", "output": "3.80 3.80 3.80\n90 90 90\nYb 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThMn2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.22), 20.9\u00b0(0.28), 21.3\u00b0(0.15), 23.2\u00b0(0.21), 29.1\u00b0(0.18), 34.1\u00b0(0.72), 35.9\u00b0(0.62), 37.1\u00b0(1.0), 37.8\u00b0(0.29), 39.5\u00b0(0.2), 39.9\u00b0(0.81), 43.2\u00b0(0.32), 43.8\u00b0(0.35), 61.4\u00b0(0.27), 63.9\u00b0(0.16), 65.9\u00b0(0.21), 67.8\u00b0(0.18), 69.1\u00b0(0.22), 69.7\u00b0(0.15), 71.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152638", "output": "4.76 5.29 8.85\n90 90 116\nTh 0.661 0.321 0.067\nTh 0.339 0.679 0.567\nTh 0.339 0.679 0.933\nTh 0.661 0.321 0.433\nMn 0.000 0.000 0.000\nMn 0.000 0.000 0.500\nMn 0.673 0.835 0.250\nMn 0.163 0.835 0.250\nMn 0.174 0.348 0.250\nMn 0.327 0.165 0.750\nMn 0.837 0.165 0.750\nMn 0.826 0.652 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTl.\nThe XRD pattern shows main peaks at: 29.6\u00b0(1.0), 42.4\u00b0(0.2), 52.6\u00b0(0.45), 61.5\u00b0(0.13), 69.8\u00b0(0.19), 85.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128933", "output": "4.26 4.26 4.26\n90 90 90\nBa 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2As3Se.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.25), 24.8\u00b0(0.89), 31.8\u00b0(0.47), 32.5\u00b0(0.3), 33.6\u00b0(0.45), 38.7\u00b0(1.0), 39.8\u00b0(0.56), 45.6\u00b0(0.47), 49.7\u00b0(0.09), 50.9\u00b0(0.11), 52.6\u00b0(0.24), 57.1\u00b0(0.23), 60.6\u00b0(0.13), 62.1\u00b0(0.28), 65.5\u00b0(0.11), 66.4\u00b0(0.17), 75.5\u00b0(0.09), 75.9\u00b0(0.11), 79.0\u00b0(0.13), 79.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102171", "output": "3.98 3.98 8.27\n90 90 90\nU 0.500 0.500 0.722\nU 0.000 0.000 0.279\nAs 0.500 0.000 0.001\nAs 0.000 0.500 0.001\nAs 0.500 0.500 0.362\nSe 0.000 0.000 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be3Fe.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.48), 33.4\u00b0(1.0), 39.4\u00b0(0.42), 45.9\u00b0(0.14), 50.1\u00b0(0.15), 52.6\u00b0(0.52), 65.6\u00b0(0.16), 67.7\u00b0(0.23), 71.5\u00b0(0.06), 84.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193096", "output": "3.64 4.57 4.57\n119 90 89\nBe 0.250 0.167 0.334\nBe 0.250 0.666 0.833\nBe 0.250 0.167 0.833\nBe 0.750 0.833 0.666\nBe 0.750 0.334 0.167\nBe 0.750 0.833 0.167\nFe 0.750 0.333 0.667\nFe 0.250 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2O5.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 30.3\u00b0(0.88), 32.7\u00b0(0.82), 42.4\u00b0(0.13), 46.2\u00b0(0.06), 51.1\u00b0(0.12), 54.5\u00b0(0.07), 55.4\u00b0(0.39), 56.3\u00b0(0.31), 59.8\u00b0(0.23), 63.1\u00b0(0.14), 65.3\u00b0(0.15), 66.7\u00b0(0.17), 68.6\u00b0(0.12), 83.0\u00b0(0.21), 86.7\u00b0(0.14), 89.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36714", "output": "3.09 3.27 5.89\n90 89 90\nP 0.000 0.000 0.000\nP 0.500 0.000 0.500\nO -0.000 0.000 0.310\nO 0.000 0.500 0.000\nO 0.000 0.000 0.690\nO 0.500 0.500 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBi2IO4.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 31.6\u00b0(0.31), 37.1\u00b0(0.11), 45.2\u00b0(0.16), 49.5\u00b0(0.25), 54.6\u00b0(0.34), 59.9\u00b0(0.11), 65.9\u00b0(0.06), 73.5\u00b0(0.07), 74.9\u00b0(0.06), 78.1\u00b0(0.05), 86.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26359", "output": "4.01 4.01 9.69\n90 90 90\nNd 0.000 0.000 0.000\nBi 0.500 0.500 0.738\nBi 0.500 0.500 0.262\nI 0.000 0.000 0.500\nO 0.500 0.000 0.850\nO 0.000 0.500 0.150\nO 0.500 0.000 0.150\nO 0.000 0.500 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgAsCl6.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.23), 16.8\u00b0(1.0), 23.8\u00b0(0.91), 34.0\u00b0(0.77), 38.1\u00b0(0.49), 41.9\u00b0(0.44), 48.8\u00b0(0.53), 60.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102874", "output": "7.46 7.46 7.46\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nHg 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nCl 0.763 0.237 0.237\nCl 0.237 0.237 0.763\nCl 0.237 0.763 0.763\nCl 0.237 0.763 0.237\nCl 0.763 0.237 0.763\nCl 0.763 0.763 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCO3.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.52), 32.5\u00b0(1.0), 38.2\u00b0(0.27), 42.5\u00b0(0.14), 46.2\u00b0(0.24), 51.0\u00b0(0.15), 53.5\u00b0(0.38), 53.8\u00b0(0.21), 61.4\u00b0(0.18), 65.5\u00b0(0.15), 68.0\u00b0(0.06), 69.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10573", "output": "5.69 5.69 5.69\n48 48 48\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nC 0.750 0.750 0.750\nC 0.250 0.250 0.250\nO 0.750 0.475 0.025\nO 0.025 0.750 0.475\nO 0.525 0.975 0.250\nO 0.250 0.525 0.975\nO 0.975 0.250 0.525\nO 0.475 0.025 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH.\nThe XRD pattern shows main peaks at: 35.3\u00b0(0.42), 40.0\u00b0(1.0), 54.4\u00b0(0.78), 72.6\u00b0(0.15), 83.4\u00b0(0.19), 86.3\u00b0(0.09), 88.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5293", "output": "2.60 2.60 5.08\n90 90 120\nMn 0.000 0.000 0.500\nMn 0.000 0.000 0.000\nH 0.667 0.333 0.250\nH 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Bi2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.31), 23.8\u00b0(0.24), 25.0\u00b0(1.0), 32.6\u00b0(0.43), 38.4\u00b0(0.43), 42.6\u00b0(0.34), 45.7\u00b0(0.29), 46.3\u00b0(0.22), 51.2\u00b0(0.13), 54.1\u00b0(0.09), 58.7\u00b0(0.13), 61.7\u00b0(0.19), 69.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86799", "output": "4.69 4.69 7.46\n90 90 120\nMg 0.333 0.667 0.627\nMg 0.000 0.000 0.000\nMg 0.667 0.333 0.373\nBi 0.333 0.667 0.221\nBi 0.667 0.333 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VZn2SbO6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.24), 28.7\u00b0(0.17), 33.4\u00b0(1.0), 34.1\u00b0(0.48), 38.5\u00b0(0.07), 44.8\u00b0(0.05), 47.1\u00b0(0.25), 48.6\u00b0(0.21), 49.2\u00b0(0.17), 59.4\u00b0(0.32), 60.5\u00b0(0.31), 60.9\u00b0(0.21), 70.0\u00b0(0.11), 70.5\u00b0(0.1), 80.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49606", "output": "5.25 7.72 5.28\n90 90 90\nV 0.500 0.500 0.000\nV 0.500 0.000 0.000\nZn 0.489 0.750 0.450\nZn 0.511 0.250 0.550\nZn 0.975 0.750 0.983\nZn 0.025 0.250 0.017\nSb -0.000 0.500 0.500\nSb -0.000 0.000 0.500\nO 0.327 0.566 0.677\nO 0.607 0.750 0.076\nO 0.673 0.066 0.323\nO 0.129 0.250 0.419\nO 0.171 0.932 0.178\nO 0.829 0.068 0.822\nO 0.171 0.568 0.178\nO 0.327 0.934 0.677\nO 0.871 0.750 0.581\nO 0.673 0.434 0.323\nO 0.829 0.432 0.822\nO 0.393 0.250 0.924"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCo.\nThe XRD pattern shows main peaks at: 44.8\u00b0(1.0), 51.8\u00b0(0.16), 52.4\u00b0(0.28), 76.8\u00b0(0.17), 77.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190229", "output": "3.49 3.53 3.49\n90 90 90\nCr 0.250 0.000 0.750\nCr 0.750 1.000 0.250\nCo 0.250 0.500 0.250\nCo 0.750 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiScF6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.5), 22.4\u00b0(0.34), 31.9\u00b0(0.5), 37.6\u00b0(0.1), 39.3\u00b0(0.65), 45.7\u00b0(1.0), 66.7\u00b0(0.57), 84.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108598", "output": "5.61 5.61 5.61\n60 60 60\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nF 0.252 0.252 0.748\nF 0.252 0.748 0.748\nF 0.748 0.748 0.252\nF 0.252 0.748 0.252\nF 0.748 0.252 0.748\nF 0.748 0.252 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrScS3.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.34), 20.6\u00b0(0.62), 24.8\u00b0(0.09), 26.2\u00b0(1.0), 27.4\u00b0(0.23), 31.6\u00b0(0.32), 33.3\u00b0(0.21), 33.6\u00b0(0.38), 34.1\u00b0(0.15), 35.6\u00b0(0.11), 37.6\u00b0(0.48), 38.5\u00b0(0.38), 40.1\u00b0(0.16), 41.2\u00b0(0.41), 47.1\u00b0(0.25), 47.7\u00b0(0.33), 49.5\u00b0(0.19), 61.8\u00b0(0.12), 63.7\u00b0(0.12), 79.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140253", "output": "6.50 7.19 9.59\n90 90 90\nPr 0.536 0.402 0.750\nPr 0.464 0.598 0.250\nPr 0.036 0.098 0.250\nPr 0.964 0.902 0.750\nSc 0.000 0.500 0.000\nSc 0.000 0.500 0.500\nSc 0.500 0.000 0.500\nSc 0.500 0.000 0.000\nS 0.124 0.533 0.750\nS 0.876 0.467 0.250\nS 0.677 0.687 0.940\nS 0.323 0.313 0.440\nS 0.177 0.813 0.440\nS 0.177 0.813 0.060\nS 0.677 0.687 0.560\nS 0.323 0.313 0.060\nS 0.376 0.033 0.750\nS 0.823 0.187 0.560\nS 0.823 0.187 0.940\nS 0.624 0.967 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaInCu.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.44), 26.3\u00b0(0.19), 37.6\u00b0(1.0), 44.4\u00b0(0.22), 54.2\u00b0(0.17), 67.8\u00b0(0.34), 80.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190189", "output": "4.79 4.79 4.79\n60 60 60\nCa -0.000 -0.000 -0.000\nLi 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSi.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.64), 32.5\u00b0(0.31), 35.7\u00b0(0.41), 39.4\u00b0(1.0), 49.1\u00b0(0.31), 62.7\u00b0(0.24), 64.1\u00b0(0.13), 66.6\u00b0(0.09), 73.8\u00b0(0.17), 77.9\u00b0(0.13), 79.4\u00b0(0.07), 84.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127788", "output": "2.90 2.90 5.50\n90 90 119\nCd 0.333 0.667 0.250\nSi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiC.\nThe XRD pattern shows main peaks at: 35.8\u00b0(0.81), 41.6\u00b0(1.0), 60.3\u00b0(0.55), 72.2\u00b0(0.32), 76.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18916", "output": "3.07 3.07 3.07\n60 60 60\nTi 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3CrTe4.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.9\u00b0(0.08), 41.3\u00b0(0.76), 48.8\u00b0(0.47), 59.8\u00b0(0.12), 65.8\u00b0(0.2), 75.3\u00b0(0.24), 80.7\u00b0(0.14), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91945", "output": "6.18 6.18 6.18\n90 90 90\nZn 0.500 0.500 0.000\nZn 0.500 0.000 0.500\nZn 0.000 0.500 0.500\nCr 0.000 0.000 0.000\nTe 0.749 0.749 0.251\nTe 0.749 0.251 0.749\nTe 0.251 0.749 0.749\nTe 0.251 0.251 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoO2F.\nThe XRD pattern shows main peaks at: 6.4\u00b0(1.0), 12.7\u00b0(0.29), 19.1\u00b0(0.53), 25.6\u00b0(0.08), 36.5\u00b0(0.07), 37.1\u00b0(0.3), 38.8\u00b0(0.07), 41.5\u00b0(0.08), 45.1\u00b0(0.66), 49.4\u00b0(0.09), 65.7\u00b0(0.16), 69.1\u00b0(0.08), 83.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48474", "output": "2.84 2.84 13.91\n90 90 119\nLi 0.667 0.333 0.334\nLi 0.333 0.667 0.666\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nCo 0.667 0.333 0.834\nCo 0.333 0.667 0.166\nO 0.667 0.333 0.093\nO 0.333 0.667 0.907\nO 0.000 0.000 0.240\nO 0.000 0.000 0.760\nF 0.667 0.333 0.583\nF 0.333 0.667 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeF.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.31), 25.8\u00b0(1.0), 35.0\u00b0(0.47), 36.8\u00b0(0.37), 44.1\u00b0(0.35), 51.8\u00b0(0.12), 53.1\u00b0(0.13), 54.8\u00b0(0.07), 58.7\u00b0(0.1), 59.9\u00b0(0.16), 61.6\u00b0(0.05), 65.2\u00b0(0.19), 66.8\u00b0(0.08), 71.4\u00b0(0.09), 72.9\u00b0(0.06), 88.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134740", "output": "3.45 3.45 7.66\n90 90 90\nRb 0.000 0.000 -0.018\nGe 0.000 0.000 0.557\nF 0.000 0.000 0.309"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2NiGe3.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.11), 32.6\u00b0(1.0), 42.3\u00b0(0.44), 44.2\u00b0(0.11), 54.4\u00b0(0.23), 62.9\u00b0(0.23), 71.2\u00b0(0.2), 77.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106342", "output": "4.27 4.27 8.19\n90 90 120\nNd 0.333 0.667 0.235\nNd 0.333 0.667 0.765\nNi 0.667 0.333 0.000\nGe 0.667 0.333 0.500\nGe 0.000 0.000 0.000\nGe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2SiMo3.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.19), 28.3\u00b0(0.18), 34.0\u00b0(0.13), 36.6\u00b0(0.87), 39.5\u00b0(0.26), 39.9\u00b0(0.71), 40.8\u00b0(1.0), 41.4\u00b0(0.17), 44.8\u00b0(0.1), 62.6\u00b0(0.29), 64.9\u00b0(0.17), 67.5\u00b0(0.37), 71.6\u00b0(0.25), 83.2\u00b0(0.15), 85.8\u00b0(0.12), 86.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116994", "output": "5.27 5.27 8.73\n90 90 120\nZr 0.333 0.667 0.437\nZr 0.667 0.333 0.563\nZr 0.667 0.333 0.937\nZr 0.333 0.667 0.063\nSi 0.000 0.000 0.500\nSi 0.000 0.000 0.000\nMo 0.830 0.170 0.250\nMo 0.830 0.659 0.250\nMo 0.341 0.170 0.250\nMo 0.170 0.830 0.750\nMo 0.170 0.341 0.750\nMo 0.659 0.830 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuP.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.89), 32.4\u00b0(1.0), 46.4\u00b0(0.71), 55.1\u00b0(0.44), 57.7\u00b0(0.24), 67.8\u00b0(0.12), 77.1\u00b0(0.34), 86.1\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15919", "output": "3.91 3.91 3.91\n59 60 60\nLu 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBrN.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 25.9\u00b0(0.34), 27.9\u00b0(0.31), 32.5\u00b0(0.38), 33.5\u00b0(0.17), 34.1\u00b0(0.37), 39.0\u00b0(0.23), 42.8\u00b0(0.11), 47.4\u00b0(0.18), 48.8\u00b0(0.14), 52.5\u00b0(0.09), 57.6\u00b0(0.08), 58.2\u00b0(0.06), 59.4\u00b0(0.08), 61.3\u00b0(0.13), 67.8\u00b0(0.05), 70.9\u00b0(0.06), 71.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138328", "output": "6.58 4.24 4.60\n90 90 54\nSr 0.158 0.366 0.000\nBr -0.290 0.281 0.000\nN 0.354 -0.305 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCeN2.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.37), 28.9\u00b0(0.31), 31.4\u00b0(1.0), 35.3\u00b0(0.32), 40.1\u00b0(0.09), 45.7\u00b0(0.11), 49.5\u00b0(0.28), 57.9\u00b0(0.26), 59.8\u00b0(0.14), 62.3\u00b0(0.06), 81.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2388", "output": "3.68 3.68 12.69\n90 90 119\nBa 0.333 0.667 0.250\nBa 0.667 0.333 0.750\nCe 0.000 0.000 0.000\nCe 0.000 0.000 0.500\nN 0.333 0.667 0.596\nN 0.667 0.333 0.096\nN 0.333 0.667 0.904\nN 0.667 0.333 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbY3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.07), 25.1\u00b0(0.05), 30.9\u00b0(1.0), 35.9\u00b0(0.47), 51.6\u00b0(0.35), 61.4\u00b0(0.42), 64.4\u00b0(0.11), 76.0\u00b0(0.06), 84.3\u00b0(0.17), 87.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38949", "output": "5.01 5.01 5.01\n90 90 90\nTb 0.000 0.000 0.000\nY 0.000 0.500 0.500\nY 0.500 0.000 0.500\nY 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrOsO3.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.29), 31.9\u00b0(1.0), 45.7\u00b0(0.3), 51.5\u00b0(0.1), 56.9\u00b0(0.26), 66.6\u00b0(0.13), 75.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133162", "output": "5.60 5.64 7.93\n90 90 90\nSr 0.972 0.504 0.250\nSr 0.472 0.996 0.250\nSr 0.028 0.496 0.750\nSr 0.528 0.004 0.750\nOs 0.500 0.500 0.000\nOs 0.000 0.000 0.500\nOs 0.500 0.500 0.500\nOs 0.000 0.000 0.000\nO 0.284 0.216 0.535\nO 0.784 0.284 0.965\nO 0.284 0.216 0.965\nO 0.784 0.284 0.535\nO 0.716 0.784 0.465\nO 0.003 0.067 0.250\nO 0.997 0.933 0.750\nO 0.497 0.567 0.750\nO 0.216 0.716 0.465\nO 0.503 0.433 0.250\nO 0.216 0.716 0.035\nO 0.716 0.784 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6CoC.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.47), 21.8\u00b0(0.06), 28.1\u00b0(0.24), 29.4\u00b0(0.05), 34.5\u00b0(0.29), 38.2\u00b0(1.0), 39.9\u00b0(0.5), 44.5\u00b0(0.13), 48.8\u00b0(0.19), 51.4\u00b0(0.1), 61.2\u00b0(0.12), 64.6\u00b0(0.08), 66.5\u00b0(0.06), 68.2\u00b0(0.06), 70.3\u00b0(0.1), 71.0\u00b0(0.06), 82.0\u00b0(0.07), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94169", "output": "6.11 8.15 3.73\n90 90 131\nMg 0.786 0.393 0.250\nMg 0.786 0.893 0.250\nMg 0.269 0.064 0.750\nMg 0.269 0.705 0.750\nMg 0.916 0.208 0.750\nMg 0.687 0.593 0.750\nCo 0.288 0.394 0.250\nC 0.000 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2AlRu.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.07), 25.6\u00b0(0.24), 36.6\u00b0(1.0), 45.2\u00b0(0.07), 52.7\u00b0(0.18), 65.8\u00b0(0.39), 77.7\u00b0(0.12), 89.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107931", "output": "4.92 4.92 4.92\n60 60 60\nHo 0.250 0.250 0.250\nHo 0.750 0.750 0.750\nAl 0.500 0.500 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2I2O.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.15), 23.6\u00b0(0.24), 25.4\u00b0(0.45), 25.9\u00b0(0.8), 27.7\u00b0(1.0), 31.0\u00b0(0.65), 33.2\u00b0(0.54), 35.0\u00b0(0.13), 35.3\u00b0(0.21), 36.6\u00b0(0.41), 46.9\u00b0(0.22), 49.0\u00b0(0.18), 53.3\u00b0(0.12), 55.5\u00b0(0.31), 59.0\u00b0(0.09), 60.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26394", "output": "6.87 7.54 8.66\n115 113 90\nBa 0.595 0.418 0.190\nBa 0.405 0.582 0.810\nBa 0.905 0.229 0.810\nBa 0.095 0.771 0.190\nI 0.650 0.992 0.299\nI 0.150 0.307 0.299\nI 0.850 0.693 0.701\nI 0.350 0.008 0.701\nO 0.750 0.500 0.000\nO 0.250 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAlIn.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.18), 21.2\u00b0(0.3), 30.1\u00b0(0.45), 30.8\u00b0(1.0), 34.3\u00b0(0.17), 35.5\u00b0(0.14), 36.4\u00b0(0.31), 37.1\u00b0(0.48), 48.4\u00b0(0.18), 49.6\u00b0(0.06), 50.2\u00b0(0.13), 50.9\u00b0(0.17), 51.7\u00b0(0.1), 56.1\u00b0(0.07), 58.8\u00b0(0.11), 59.7\u00b0(0.12), 62.1\u00b0(0.1), 65.5\u00b0(0.07), 66.0\u00b0(0.08), 68.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108736", "output": "6.25 6.25 8.01\n50 50 46\nSr 0.453 0.453 0.299\nSr 0.547 0.547 0.701\nAl 0.153 0.153 0.904\nAl 0.847 0.847 0.096\nIn 0.830 0.830 0.736\nIn 0.170 0.170 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Br.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.06), 24.3\u00b0(0.05), 29.9\u00b0(1.0), 34.7\u00b0(0.49), 49.8\u00b0(0.33), 59.2\u00b0(0.42), 62.1\u00b0(0.11), 73.2\u00b0(0.06), 81.0\u00b0(0.18), 83.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128318", "output": "5.17 5.17 5.17\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Pd.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 38.6\u00b0(0.49), 55.7\u00b0(0.36), 66.4\u00b0(0.43), 69.8\u00b0(0.12), 82.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128363", "output": "4.67 4.67 4.67\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2Pt.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.42), 26.7\u00b0(0.74), 34.1\u00b0(0.34), 41.9\u00b0(1.0), 43.5\u00b0(0.23), 48.3\u00b0(0.16), 49.0\u00b0(0.32), 55.1\u00b0(0.18), 56.7\u00b0(0.22), 60.5\u00b0(0.13), 67.0\u00b0(0.06), 67.6\u00b0(0.13), 71.3\u00b0(0.2), 71.8\u00b0(0.09), 76.8\u00b0(0.07), 82.0\u00b0(0.05), 85.8\u00b0(0.12), 86.8\u00b0(0.24), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68116", "output": "4.59 4.59 4.59\n132 132 69\nBe 0.500 0.500 0.000\nV 0.000 0.000 0.000\nV 0.250 0.750 0.500\nPt 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeS2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.21), 17.0\u00b0(1.0), 23.9\u00b0(0.29), 29.1\u00b0(0.59), 33.5\u00b0(0.3), 33.9\u00b0(0.38), 37.9\u00b0(0.31), 38.5\u00b0(0.39), 44.9\u00b0(0.23), 48.4\u00b0(0.2), 48.9\u00b0(0.42), 51.2\u00b0(0.07), 55.7\u00b0(0.14), 57.8\u00b0(0.09), 60.0\u00b0(0.08), 62.8\u00b0(0.09), 64.1\u00b0(0.19), 73.8\u00b0(0.11), 86.6\u00b0(0.08), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139017", "output": "5.20 5.35 3.07\n90 90 90\nGe 0.000 0.381 0.000\nS 0.195 -0.023 0.000\nS 0.805 -0.023 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2Y.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.16), 21.2\u00b0(0.21), 23.2\u00b0(0.07), 28.4\u00b0(1.0), 30.2\u00b0(0.41), 35.7\u00b0(0.13), 37.9\u00b0(0.09), 43.2\u00b0(0.16), 43.8\u00b0(0.1), 47.4\u00b0(0.06), 49.2\u00b0(0.16), 52.5\u00b0(0.34), 58.8\u00b0(0.09), 63.2\u00b0(0.07), 70.2\u00b0(0.07), 71.1\u00b0(0.07), 83.5\u00b0(0.07), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65659", "output": "4.19 4.19 9.50\n90 90 90\nBa 0.500 0.500 0.500\nCa 0.000 0.000 0.788\nCa 0.000 0.000 0.212\nY 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Sn.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.87), 24.1\u00b0(0.19), 30.7\u00b0(0.25), 31.3\u00b0(0.44), 33.1\u00b0(0.12), 35.8\u00b0(1.0), 39.4\u00b0(0.08), 43.6\u00b0(0.17), 54.6\u00b0(0.19), 56.1\u00b0(0.12), 60.5\u00b0(0.1), 64.3\u00b0(0.06), 67.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94349", "output": "3.36 3.36 14.77\n90 90 120\nMg 0.333 0.667 0.917\nMg 0.333 0.667 0.583\nMg 0.667 0.333 0.417\nMg 0.667 0.333 0.083\nSn 0.667 0.333 0.750\nSn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2P2O7.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.1), 19.9\u00b0(0.08), 28.9\u00b0(1.0), 30.2\u00b0(0.61), 34.2\u00b0(0.2), 34.6\u00b0(0.23), 41.5\u00b0(0.19), 43.5\u00b0(0.22), 49.0\u00b0(0.16), 53.0\u00b0(0.09), 55.0\u00b0(0.09), 56.6\u00b0(0.26), 58.2\u00b0(0.06), 60.1\u00b0(0.08), 60.6\u00b0(0.07), 61.9\u00b0(0.05), 65.2\u00b0(0.06), 70.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11471", "output": "4.57 5.44 5.44\n104 97 97\nMn 0.500 0.308 0.692\nMn 0.500 0.692 0.308\nP 0.909 0.217 0.217\nP 0.091 0.783 0.783\nO 0.275 0.923 0.626\nO 0.725 0.374 0.077\nO 0.725 0.077 0.374\nO 0.275 0.626 0.923\nO 0.000 0.000 0.000\nO 0.791 0.625 0.625\nO 0.209 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSn2Ir.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.72), 20.7\u00b0(0.4), 25.7\u00b0(0.47), 29.0\u00b0(0.16), 32.8\u00b0(1.0), 35.6\u00b0(0.77), 36.6\u00b0(0.35), 41.2\u00b0(0.91), 42.3\u00b0(0.93), 43.1\u00b0(0.53), 47.4\u00b0(0.22), 49.0\u00b0(0.21), 57.8\u00b0(0.18), 61.8\u00b0(0.31), 65.2\u00b0(0.15), 66.0\u00b0(0.17), 67.0\u00b0(0.28), 70.9\u00b0(0.21), 77.7\u00b0(0.19), 81.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156172", "output": "4.20 7.67 5.59\n90 112 90\nSc 0.072 0.500 0.144\nSc 0.928 0.000 0.856\nSn 0.636 0.208 0.272\nSn 0.636 0.792 0.272\nSn 0.364 0.292 0.728\nSn 0.364 0.708 0.728\nIr 0.212 0.000 0.424\nIr 0.788 0.500 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb5SbPd2.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.2), 32.5\u00b0(1.0), 35.3\u00b0(0.22), 36.3\u00b0(0.5), 40.4\u00b0(0.07), 52.3\u00b0(0.07), 54.8\u00b0(0.06), 57.0\u00b0(0.11), 67.9\u00b0(0.2), 72.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143678", "output": "8.69 8.69 8.69\n126 126 78\nTb 0.000 0.000 0.000\nTb 0.500 0.500 0.000\nTb 0.798 0.298 0.811\nTb 0.202 0.702 0.189\nTb 0.487 0.987 0.189\nTb 0.298 0.487 0.500\nTb 0.013 0.202 0.500\nTb 0.513 0.013 0.811\nTb 0.702 0.513 0.500\nTb 0.987 0.798 0.500\nSb 0.250 0.250 0.000\nSb 0.750 0.750 0.000\nPd 0.137 0.637 0.773\nPd 0.863 0.363 0.227\nPd 0.637 0.863 0.500\nPd 0.363 0.137 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTi2Cu.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.28), 23.9\u00b0(0.18), 29.7\u00b0(0.18), 32.0\u00b0(0.21), 36.1\u00b0(0.06), 38.4\u00b0(1.0), 42.4\u00b0(0.38), 44.2\u00b0(0.05), 48.9\u00b0(0.11), 49.3\u00b0(0.11), 56.9\u00b0(0.07), 58.2\u00b0(0.08), 61.6\u00b0(0.12), 66.7\u00b0(0.17), 75.0\u00b0(0.24), 82.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186982", "output": "3.01 3.01 7.45\n90 90 90\nHf 0.500 0.500 0.500\nCu 0.500 0.500 -0.000\nTi 0.000 -0.000 0.778\nTi -0.000 0.000 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Sb2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.35), 24.4\u00b0(0.27), 25.6\u00b0(1.0), 33.4\u00b0(0.54), 39.3\u00b0(0.53), 43.7\u00b0(0.41), 46.8\u00b0(0.26), 47.5\u00b0(0.2), 52.5\u00b0(0.14), 60.2\u00b0(0.15), 63.3\u00b0(0.16), 68.6\u00b0(0.09), 71.3\u00b0(0.09), 74.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86379", "output": "4.58 4.58 7.29\n90 90 120\nMg 0.000 0.000 0.000\nMg 0.333 0.667 0.368\nMg 0.667 0.333 0.632\nSb 0.333 0.667 0.773\nSb 0.667 0.333 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(1.0), 17.6\u00b0(0.08), 29.8\u00b0(0.07), 31.6\u00b0(0.21), 33.7\u00b0(0.17), 34.6\u00b0(0.11), 35.5\u00b0(0.36), 42.1\u00b0(0.1), 43.2\u00b0(0.22), 44.8\u00b0(0.13), 45.4\u00b0(0.08), 55.4\u00b0(0.1), 56.5\u00b0(0.05), 58.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68933", "output": "6.67 6.60 6.60\n120 78 116\nW 0.488 0.021 0.223\nW 0.512 0.979 0.777\nW 0.512 0.479 0.277\nW 0.488 0.521 0.723\nS 0.211 0.197 0.409\nS 0.789 0.803 0.591\nS 0.283 0.732 0.409\nS 0.717 0.268 0.591\nS 0.789 0.303 0.091\nS 0.211 0.697 0.909\nS 0.717 0.768 0.091\nS 0.283 0.232 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HPd2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.91), 32.0\u00b0(0.83), 40.4\u00b0(1.0), 45.8\u00b0(0.35), 49.1\u00b0(0.16), 52.4\u00b0(0.42), 59.8\u00b0(0.28), 66.8\u00b0(0.11), 69.4\u00b0(0.21), 72.1\u00b0(0.15), 76.0\u00b0(0.13), 81.1\u00b0(0.26), 85.9\u00b0(0.12), 87.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194636", "output": "3.71 3.96 3.96\n90 90 90\nLi 0.500 0.500 0.500\nLi 0.500 0.000 0.000\nH 0.000 0.000 0.000\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaY3.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.05), 20.0\u00b0(0.15), 30.9\u00b0(1.0), 33.9\u00b0(0.2), 36.8\u00b0(0.31), 50.9\u00b0(0.23), 53.0\u00b0(0.11), 58.8\u00b0(0.15), 62.6\u00b0(0.24), 64.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107679", "output": "6.32 6.32 6.32\n134 134 66\nNa 0.000 0.000 0.000\nY 0.750 0.250 0.500\nY 0.250 0.750 0.500\nY 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn3Fe2O10.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.47), 18.6\u00b0(1.0), 19.0\u00b0(0.34), 23.6\u00b0(0.27), 27.6\u00b0(0.3), 30.3\u00b0(0.12), 30.7\u00b0(0.1), 33.7\u00b0(0.06), 36.9\u00b0(0.13), 37.4\u00b0(0.11), 38.6\u00b0(0.16), 39.4\u00b0(0.06), 44.3\u00b0(0.54), 44.6\u00b0(0.52), 45.1\u00b0(0.47), 64.2\u00b0(0.24), 65.2\u00b0(0.13), 65.8\u00b0(0.13), 80.3\u00b0(0.06), 82.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45798", "output": "4.95 5.04 7.47\n71 71 81\nLi 0.222 0.501 0.573\nLi 0.500 -0.000 0.500\nLi 0.778 0.499 0.427\nMn -0.000 0.500 -0.000\nMn 0.687 0.006 0.108\nMn 0.313 0.994 0.892\nFe 0.106 -0.000 0.311\nFe 0.894 0.000 0.689\nO 0.875 0.776 0.538\nO 0.784 0.237 0.237\nO 0.547 0.212 0.663\nO 0.453 0.788 0.337\nO 0.036 0.779 0.140\nO 0.125 0.224 0.462\nO 0.346 0.214 0.056\nO 0.654 0.786 0.944\nO 0.216 0.763 0.763\nO 0.964 0.221 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAl3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.96), 29.6\u00b0(0.83), 36.5\u00b0(1.0), 42.4\u00b0(0.48), 47.7\u00b0(0.4), 52.5\u00b0(0.33), 61.5\u00b0(0.31), 65.6\u00b0(0.21), 69.7\u00b0(0.14), 73.6\u00b0(0.4), 77.5\u00b0(0.11), 81.3\u00b0(0.1), 85.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56842", "output": "4.27 4.27 4.27\n90 90 90\nDy 0.000 0.000 0.000\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnO2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 32.7\u00b0(0.3), 36.8\u00b0(0.25), 37.3\u00b0(0.11), 38.9\u00b0(0.43), 45.1\u00b0(0.56), 46.6\u00b0(0.14), 59.4\u00b0(0.09), 60.6\u00b0(0.17), 61.5\u00b0(0.19), 65.1\u00b0(0.07), 66.0\u00b0(0.07), 79.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110322", "output": "3.08 5.04 5.05\n105 86 84\nLi 1.000 0.500 0.500\nLi 0.500 1.000 0.500\nMn 0.500 0.500 0.000\nMn 0.000 0.000 0.000\nO 0.531 0.256 0.235\nO 0.031 0.756 0.235\nO 0.469 0.744 0.765\nO 0.969 0.244 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnRh2.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.11), 42.0\u00b0(1.0), 60.8\u00b0(0.16), 76.7\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190579", "output": "4.31 4.31 4.31\n60 60 60\nZn 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nTi -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaS4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.27), 21.8\u00b0(0.19), 31.0\u00b0(0.62), 36.5\u00b0(1.0), 38.2\u00b0(0.19), 48.6\u00b0(0.08), 50.0\u00b0(0.08), 55.1\u00b0(0.21), 58.8\u00b0(0.32), 64.6\u00b0(0.21), 68.0\u00b0(0.06), 73.4\u00b0(0.1), 76.6\u00b0(0.1), 77.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179091", "output": "5.77 5.77 5.77\n60 60 60\nBa 0.750 0.750 0.750\nCa 0.000 -0.000 -0.000\nS 0.374 0.374 0.878\nS 0.374 0.878 0.374\nS 0.878 0.374 0.374\nS 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2TiNiO6.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.18), 25.3\u00b0(0.05), 32.2\u00b0(1.0), 39.7\u00b0(0.12), 46.1\u00b0(0.23), 47.5\u00b0(0.05), 53.1\u00b0(0.06), 57.4\u00b0(0.32), 67.3\u00b0(0.14), 76.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176306", "output": "5.56 5.60 7.86\n90 89 90\nLa 0.007 0.462 0.251\nLa 0.993 0.538 0.749\nLa 0.493 0.962 0.249\nLa 0.507 0.038 0.751\nTi -0.000 0.000 0.000\nTi 0.500 0.500 0.500\nNi -0.000 0.000 0.500\nNi 0.500 0.500 0.000\nO 0.922 0.017 0.244\nO 0.078 0.983 0.756\nO 0.578 0.517 0.256\nO 0.422 0.483 0.744\nO 0.204 0.717 0.042\nO 0.796 0.283 0.958\nO 0.296 0.217 0.458\nO 0.704 0.783 0.542\nO 0.282 0.205 0.040\nO 0.718 0.795 0.960\nO 0.218 0.705 0.460\nO 0.782 0.295 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeRh.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.1), 42.6\u00b0(1.0), 61.8\u00b0(0.16), 78.0\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20239", "output": "3.00 3.00 3.00\n90 90 90\nFe 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3Pd4.\nThe XRD pattern shows main peaks at: 38.0\u00b0(1.0), 44.2\u00b0(0.57), 64.1\u00b0(0.19), 77.1\u00b0(0.3), 81.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190781", "output": "9.59 9.59 9.59\n17 17 17\nH 0.262 0.262 0.262\nH 0.500 0.500 0.500\nH 0.738 0.738 0.738\nPd 0.125 0.125 0.125\nPd 0.875 0.875 0.875\nPd 0.374 0.374 0.374\nPd 0.626 0.626 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2V2O7.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.14), 19.8\u00b0(0.06), 26.6\u00b0(1.0), 31.1\u00b0(0.22), 35.2\u00b0(0.09), 36.6\u00b0(0.05), 39.1\u00b0(0.05), 40.3\u00b0(0.05), 42.1\u00b0(0.07), 44.3\u00b0(0.06), 45.6\u00b0(0.14), 46.9\u00b0(0.07), 51.5\u00b0(0.21), 57.4\u00b0(0.06), 59.6\u00b0(0.06), 61.2\u00b0(0.08), 62.2\u00b0(0.06), 62.9\u00b0(0.07), 69.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49111", "output": "5.47 5.47 5.13\n84 95 70\nSc 0.313 0.313 0.500\nSc 0.687 0.687 0.500\nV 0.253 0.747 0.896\nV 0.747 0.253 0.104\nO 0.056 0.602 0.703\nO 0.398 0.944 0.703\nO 0.428 0.572 0.231\nO 0.572 0.428 0.769\nO 0.000 0.000 0.000\nO 0.602 0.056 0.297\nO 0.944 0.398 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBa.\nThe XRD pattern shows main peaks at: 28.9\u00b0(1.0), 41.3\u00b0(0.18), 51.2\u00b0(0.4), 59.9\u00b0(0.12), 67.8\u00b0(0.17), 82.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128928", "output": "4.37 4.37 4.37\n90 90 90\nTb 0.000 0.000 0.000\nBa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpBeNO.\nThe XRD pattern shows main peaks at: 23.2\u00b0(1.0), 29.2\u00b0(0.34), 32.1\u00b0(0.26), 33.9\u00b0(0.25), 37.6\u00b0(0.68), 43.9\u00b0(0.25), 45.3\u00b0(0.24), 47.4\u00b0(0.22), 52.2\u00b0(0.12), 54.6\u00b0(0.1), 56.6\u00b0(0.19), 60.9\u00b0(0.18), 63.1\u00b0(0.15), 65.7\u00b0(0.13), 71.2\u00b0(0.07), 80.3\u00b0(0.1), 81.6\u00b0(0.08), 83.9\u00b0(0.07), 85.9\u00b0(0.06), 87.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158000", "output": "3.06 5.28 5.58\n89 90 90\nNp 0.500 0.001 0.264\nNp 0.500 0.501 0.736\nBe -0.000 0.501 0.303\nBe 0.000 0.001 0.696\nN 0.000 0.751 0.500\nN -0.000 0.251 0.500\nO 0.500 0.501 0.154\nO 0.500 0.001 0.846"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiPrTeO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.38), 24.9\u00b0(0.06), 31.3\u00b0(0.22), 31.7\u00b0(1.0), 37.4\u00b0(0.12), 38.8\u00b0(0.06), 45.2\u00b0(0.26), 45.7\u00b0(0.14), 52.0\u00b0(0.07), 56.0\u00b0(0.13), 56.5\u00b0(0.24), 66.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163516", "output": "5.71 5.63 7.94\n89 90 90\nSr 0.033 0.006 0.249\nSr 0.467 0.506 0.749\nLi 0.010 0.498 0.000\nLi 0.490 0.998 0.500\nPr 0.550 0.489 0.247\nPr 0.950 0.989 0.747\nTe 0.005 0.500 0.500\nTe 0.495 0.000 -0.000\nO 0.977 0.566 0.260\nO 0.197 0.780 0.543\nO 0.284 0.311 0.456\nO 0.216 0.811 0.956\nO 0.303 0.280 0.043\nO 0.523 0.066 0.760\nO 0.482 0.913 0.239\nO 0.705 0.730 0.966\nO 0.766 0.207 0.040\nO 0.734 0.707 0.540\nO 0.795 0.230 0.466\nO 0.018 0.413 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCuSeF.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.22), 29.8\u00b0(1.0), 31.0\u00b0(0.13), 32.7\u00b0(0.12), 37.2\u00b0(0.74), 44.4\u00b0(0.5), 46.8\u00b0(0.25), 52.1\u00b0(0.25), 54.4\u00b0(0.35), 64.6\u00b0(0.15), 66.5\u00b0(0.18), 72.8\u00b0(0.07), 77.0\u00b0(0.16), 83.5\u00b0(0.05), 87.6\u00b0(0.12), 89.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3480", "output": "4.08 4.08 8.84\n90 90 90\nSr 0.000 0.500 0.662\nSr 0.500 0.000 0.338\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nSe 0.500 0.000 0.828\nSe 0.000 0.500 0.172\nF 0.000 0.000 0.500\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3CaCl4F4.\nThe XRD pattern shows main peaks at: 6.4\u00b0(0.12), 12.8\u00b0(0.21), 22.8\u00b0(0.06), 25.4\u00b0(0.67), 31.1\u00b0(0.85), 33.9\u00b0(1.0), 40.7\u00b0(0.83), 44.5\u00b0(0.67), 51.9\u00b0(0.26), 57.1\u00b0(0.44), 64.7\u00b0(0.19), 70.8\u00b0(0.08), 73.5\u00b0(0.15), 75.1\u00b0(0.09), 79.4\u00b0(0.18), 87.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133405", "output": "4.07 4.07 13.87\n90 90 90\nSr 0.500 0.500 0.900\nSr 0.000 0.000 0.107\nSr 0.000 0.000 0.596\nCa 0.500 0.500 0.401\nCl 0.500 0.500 0.186\nCl 0.500 0.500 0.674\nCl 0.000 0.000 0.326\nCl 0.000 0.000 0.820\nF 0.500 0.000 0.003\nF 0.500 0.000 0.492\nF 0.000 0.500 0.003\nF 0.000 0.500 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Sn2Se5.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.45), 13.9\u00b0(0.42), 15.2\u00b0(0.25), 24.2\u00b0(0.29), 25.2\u00b0(0.52), 26.3\u00b0(0.25), 28.6\u00b0(0.34), 29.0\u00b0(1.0), 29.7\u00b0(0.38), 31.1\u00b0(1.0), 32.8\u00b0(0.25), 34.2\u00b0(0.28), 35.2\u00b0(0.4), 37.2\u00b0(0.25), 40.3\u00b0(0.21), 41.6\u00b0(0.22), 43.5\u00b0(0.29), 46.3\u00b0(0.16), 47.5\u00b0(0.25), 54.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96633", "output": "7.20 7.20 12.24\n75 75 71\nRb 0.594 0.935 0.322\nRb 0.065 0.406 0.178\nRb 0.406 0.065 0.678\nRb 0.935 0.594 0.822\nSn 0.748 0.443 0.558\nSn 0.252 0.557 0.442\nSn 0.443 0.748 0.058\nSn 0.557 0.252 0.942\nSe 0.241 0.139 0.963\nSe 0.182 0.818 0.250\nSe 0.759 0.861 0.037\nSe 0.649 0.379 0.381\nSe 0.621 0.351 0.119\nSe 0.351 0.621 0.619\nSe 0.379 0.649 0.881\nSe 0.818 0.182 0.750\nSe 0.139 0.241 0.463\nSe 0.861 0.759 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3DyMn2O8.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.11), 17.9\u00b0(0.07), 24.3\u00b0(0.18), 29.2\u00b0(0.11), 32.0\u00b0(1.0), 33.1\u00b0(0.73), 43.9\u00b0(0.16), 44.7\u00b0(0.31), 47.5\u00b0(0.38), 56.5\u00b0(0.14), 58.4\u00b0(0.38), 67.0\u00b0(0.14), 69.4\u00b0(0.11), 78.5\u00b0(0.08), 79.0\u00b0(0.12), 80.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168922", "output": "5.42 5.42 6.70\n90 66 90\nSr 0.355 -0.000 0.291\nSr 0.643 -0.000 0.715\nSr 0.146 0.500 0.708\nDy 0.866 0.500 0.268\nMn 0.500 0.500 0.000\nMn 1.000 -0.000 0.000\nO 0.238 0.259 0.012\nO 0.751 0.741 0.012\nO 0.751 0.259 0.012\nO 0.238 0.741 0.012\nO 0.156 -0.000 0.688\nO 0.678 0.500 0.645\nO 0.341 0.500 0.317\nO 0.840 0.000 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3Sn4.\nThe XRD pattern shows main peaks at: 30.1\u00b0(1.0), 30.6\u00b0(0.43), 31.4\u00b0(0.64), 33.1\u00b0(0.4), 34.5\u00b0(0.13), 35.1\u00b0(0.28), 38.9\u00b0(0.41), 41.9\u00b0(0.29), 43.0\u00b0(0.93), 44.0\u00b0(0.76), 44.4\u00b0(0.73), 54.9\u00b0(0.17), 57.8\u00b0(0.15), 60.3\u00b0(0.12), 61.3\u00b0(0.13), 62.6\u00b0(0.18), 64.0\u00b0(0.17), 64.6\u00b0(0.14), 80.7\u00b0(0.15), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7955", "output": "4.08 5.28 6.50\n103 108 90\nNi 0.000 0.000 0.000\nNi 0.784 0.664 0.567\nNi 0.216 0.336 0.433\nSn 0.572 0.313 0.145\nSn 0.428 0.687 0.855\nSn 0.828 0.187 0.657\nSn 0.172 0.813 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCo.\nThe XRD pattern shows main peaks at: 41.9\u00b0(0.28), 45.1\u00b0(0.27), 47.9\u00b0(1.0), 63.2\u00b0(0.14), 76.5\u00b0(0.15), 85.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129146", "output": "2.49 2.49 4.02\n90 90 119\nCr 0.333 0.667 0.250\nCo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNbSi.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.16), 30.2\u00b0(0.09), 32.1\u00b0(0.12), 38.0\u00b0(1.0), 41.4\u00b0(0.71), 42.9\u00b0(0.46), 48.9\u00b0(0.14), 50.5\u00b0(0.07), 52.4\u00b0(0.18), 59.7\u00b0(0.14), 66.0\u00b0(0.27), 69.9\u00b0(0.22), 74.5\u00b0(0.08), 79.7\u00b0(0.17), 83.4\u00b0(0.11), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14928", "output": "6.45 6.45 3.49\n90 90 120\nMn 0.245 0.000 0.000\nMn 0.000 0.245 0.000\nMn 0.755 0.755 0.000\nNb 0.411 0.411 0.500\nNb -0.000 0.589 0.500\nNb 0.589 -0.000 0.500\nSi 0.000 0.000 0.500\nSi 0.333 0.667 0.000\nSi 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeB2Os2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.19), 31.5\u00b0(1.0), 33.4\u00b0(0.97), 35.8\u00b0(0.06), 39.9\u00b0(0.34), 42.6\u00b0(0.49), 49.8\u00b0(0.13), 50.4\u00b0(0.26), 55.2\u00b0(0.14), 58.6\u00b0(0.19), 59.8\u00b0(0.16), 62.1\u00b0(0.08), 68.4\u00b0(0.13), 70.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168048", "output": "5.61 5.61 6.02\n109 109 107\nCe 0.000 -0.000 0.000\nCe 0.250 0.750 0.500\nB 0.685 0.315 0.000\nB 0.315 0.685 -0.000\nB 0.935 0.065 0.500\nB 0.565 0.435 0.500\nOs 0.361 0.361 0.723\nOs 0.639 0.639 0.277\nOs 0.889 0.389 0.777\nOs 0.611 0.111 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCdSn.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.79), 37.2\u00b0(1.0), 43.9\u00b0(0.42), 53.6\u00b0(0.17), 58.9\u00b0(0.16), 67.0\u00b0(0.33), 71.7\u00b0(0.13), 79.2\u00b0(0.11), 83.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-160806", "output": "4.84 4.84 4.84\n60 60 60\nMg 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2O3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.26), 28.8\u00b0(0.95), 29.4\u00b0(1.0), 31.0\u00b0(0.49), 32.5\u00b0(0.44), 33.0\u00b0(0.52), 35.9\u00b0(0.16), 36.6\u00b0(0.6), 40.3\u00b0(0.15), 40.8\u00b0(0.4), 43.8\u00b0(0.16), 49.4\u00b0(0.19), 51.8\u00b0(0.38), 52.5\u00b0(0.34), 54.1\u00b0(0.33), 56.4\u00b0(0.2), 56.7\u00b0(0.26), 62.4\u00b0(0.19), 62.7\u00b0(0.21), 64.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43789", "output": "9.13 3.39 9.32\n90 106 90\nY 0.819 0.250 0.986\nY 0.451 0.250 0.815\nY 0.062 0.250 0.672\nY 0.667 0.750 0.586\nY 0.333 0.250 0.414\nY 0.938 0.750 0.328\nY 0.549 0.750 0.185\nY 0.181 0.750 0.014\nO 0.762 0.250 0.221\nO 0.309 0.750 0.257\nO 0.579 0.250 0.403\nO 0.906 0.750 0.567\nO 0.094 0.250 0.433\nO 0.607 0.750 0.954\nO 0.691 0.250 0.743\nO 0.238 0.750 0.779\nO 0.393 0.250 0.046\nO 0.036 0.250 0.899\nO 0.421 0.750 0.597\nO 0.964 0.750 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Ga.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.06), 25.3\u00b0(0.44), 36.0\u00b0(1.0), 44.5\u00b0(0.15), 51.9\u00b0(0.16), 58.5\u00b0(0.19), 64.8\u00b0(0.33), 76.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102516", "output": "4.99 4.99 4.99\n60 60 60\nLi 0.000 0.000 0.000\nTm 0.750 0.750 0.750\nTm 0.250 0.250 0.250\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTc2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.08), 34.1\u00b0(0.25), 40.2\u00b0(1.0), 42.1\u00b0(0.43), 49.0\u00b0(0.06), 65.2\u00b0(0.31), 71.8\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190765", "output": "5.26 5.26 5.26\n60 60 60\nTc -0.000 0.500 0.500\nTc 0.500 0.000 0.500\nTc 0.500 0.500 0.000\nTc 0.500 0.500 0.500\nZr 0.125 0.125 0.125\nZr 0.875 0.875 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHo2Te4.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.45), 23.9\u00b0(0.16), 28.7\u00b0(1.0), 29.2\u00b0(0.51), 31.5\u00b0(0.07), 37.3\u00b0(0.08), 40.6\u00b0(0.21), 41.0\u00b0(0.4), 41.3\u00b0(0.21), 41.7\u00b0(0.38), 50.1\u00b0(0.11), 51.4\u00b0(0.31), 59.3\u00b0(0.13), 60.5\u00b0(0.06), 66.9\u00b0(0.11), 67.7\u00b0(0.18), 68.8\u00b0(0.09), 73.6\u00b0(0.07), 75.1\u00b0(0.12), 75.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102227", "output": "4.37 7.48 7.66\n71 90 90\nCa 0.000 0.500 0.500\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nTe 0.500 0.761 0.247\nTe 0.000 0.252 0.241\nTe 0.500 0.239 0.753\nTe 0.000 0.748 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTiBe2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.88), 29.5\u00b0(1.0), 29.8\u00b0(0.5), 33.1\u00b0(0.57), 42.4\u00b0(0.97), 44.9\u00b0(0.24), 45.4\u00b0(0.07), 52.5\u00b0(0.42), 55.1\u00b0(0.12), 61.2\u00b0(0.14), 61.9\u00b0(0.07), 63.3\u00b0(0.09), 63.7\u00b0(0.1), 69.4\u00b0(0.23), 70.1\u00b0(0.16), 71.3\u00b0(0.13), 77.3\u00b0(0.29), 77.8\u00b0(0.15), 79.4\u00b0(0.05), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187015", "output": "3.03 3.03 5.99\n90 90 90\nBe 0.000 0.000 0.775\nBe -0.000 -0.000 0.225\nHf 0.500 0.500 0.500\nTi 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HN.\nThe XRD pattern shows main peaks at: 30.2\u00b0(0.77), 31.7\u00b0(1.0), 32.9\u00b0(0.07), 50.7\u00b0(0.81), 51.9\u00b0(0.23), 55.7\u00b0(0.13), 57.2\u00b0(0.25), 62.2\u00b0(0.18), 69.1\u00b0(0.05), 79.7\u00b0(0.08), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8805", "output": "3.63 3.63 3.52\n61 61 53\nLi 0.202 0.219 0.289\nLi 0.781 0.798 0.711\nH 0.742 0.258 -0.000\nN 0.055 0.945 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2InOsO6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.06), 21.8\u00b0(0.16), 31.0\u00b0(1.0), 44.4\u00b0(0.3), 55.1\u00b0(0.42), 64.5\u00b0(0.19), 73.3\u00b0(0.19), 81.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105898", "output": "5.78 5.78 5.78\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nIn 0.500 0.500 0.500\nOs 0.000 0.000 0.000\nO 0.759 0.241 0.241\nO 0.241 0.759 0.759\nO 0.241 0.759 0.241\nO 0.759 0.241 0.759\nO 0.241 0.241 0.759\nO 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSi2Ni2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.47), 31.0\u00b0(0.05), 35.6\u00b0(0.56), 36.3\u00b0(1.0), 37.4\u00b0(0.15), 44.5\u00b0(0.44), 52.6\u00b0(0.15), 58.2\u00b0(0.26), 59.4\u00b0(0.15), 64.7\u00b0(0.14), 66.7\u00b0(0.19), 76.5\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15300", "output": "4.07 4.07 5.61\n111 111 90\nNd 0.000 0.000 0.000\nSi 0.631 0.631 0.262\nSi 0.369 0.369 0.738\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCu3.\nThe XRD pattern shows main peaks at: 36.8\u00b0(1.0), 42.7\u00b0(0.48), 62.0\u00b0(0.3), 74.3\u00b0(0.34), 78.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127021", "output": "4.23 4.23 4.23\n90 90 90\nSr 0.000 0.000 0.000\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdSe.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.4), 32.8\u00b0(1.0), 38.7\u00b0(0.2), 47.1\u00b0(0.16), 51.6\u00b0(0.09), 58.5\u00b0(0.34), 62.5\u00b0(0.07), 68.7\u00b0(0.1), 72.4\u00b0(0.07), 78.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114037", "output": "5.46 5.46 5.46\n60 60 60\nBa 0.250 0.250 0.250\nCd 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbZnNi2.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 46.5\u00b0(0.4), 53.0\u00b0(0.12), 67.8\u00b0(0.11), 73.1\u00b0(0.17), 83.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189008", "output": "2.76 2.76 6.91\n90 90 90\nNi 0.000 -0.000 0.770\nNi -0.000 0.000 0.230\nNb 0.500 0.500 0.500\nZn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh3Kr.\nThe XRD pattern shows main peaks at: 38.2\u00b0(1.0), 44.4\u00b0(0.48), 64.6\u00b0(0.29), 77.7\u00b0(0.34), 81.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126575", "output": "4.08 4.08 4.08\n90 90 90\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000\nKr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2Al4CoGe2.\nThe XRD pattern shows main peaks at: 9.1\u00b0(0.74), 22.2\u00b0(0.23), 27.6\u00b0(0.38), 30.8\u00b0(0.72), 31.7\u00b0(0.55), 32.2\u00b0(0.67), 37.1\u00b0(0.22), 41.8\u00b0(1.0), 44.2\u00b0(0.58), 52.9\u00b0(0.24), 59.0\u00b0(0.24), 64.2\u00b0(0.19), 79.6\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109328", "output": "10.13 10.13 10.13\n156 156 33\nEr 0.185 0.185 -0.000\nEr 0.815 0.815 -0.000\nAl 0.566 0.066 0.500\nAl 0.434 0.934 0.500\nAl 0.066 0.566 0.500\nAl 0.934 0.434 0.500\nCo 0.000 0.000 0.000\nGe 0.335 0.335 -0.000\nGe 0.665 0.665 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaInPd2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.08), 21.9\u00b0(0.07), 29.1\u00b0(0.33), 36.3\u00b0(0.95), 38.4\u00b0(1.0), 48.9\u00b0(0.08), 53.9\u00b0(0.32), 55.5\u00b0(0.07), 68.1\u00b0(0.3), 69.4\u00b0(0.17), 82.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88794", "output": "4.69 4.69 9.34\n90 90 120\nLa 0.667 0.333 0.750\nLa 0.333 0.667 0.250\nIn 0.000 0.000 0.000\nIn 0.000 0.000 0.500\nPd 0.333 0.667 0.918\nPd 0.667 0.333 0.418\nPd 0.333 0.667 0.582\nPd 0.667 0.333 0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLi4Cd.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.97), 30.3\u00b0(1.0), 35.7\u00b0(0.73), 43.4\u00b0(0.16), 47.5\u00b0(0.23), 53.9\u00b0(0.4), 57.4\u00b0(0.22), 63.1\u00b0(0.14), 66.3\u00b0(0.17), 71.6\u00b0(0.17), 74.7\u00b0(0.08), 82.7\u00b0(0.1), 87.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65632", "output": "5.89 5.89 5.89\n60 60 60\nBa 0.250 0.250 0.250\nLi 0.114 0.629 0.629\nLi 0.629 0.629 0.629\nLi 0.629 0.114 0.629\nLi 0.629 0.629 0.114\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Ag2GeS4.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.89), 22.4\u00b0(0.23), 25.3\u00b0(0.35), 26.6\u00b0(0.78), 27.4\u00b0(0.37), 28.8\u00b0(0.69), 29.1\u00b0(1.0), 30.9\u00b0(0.87), 31.3\u00b0(0.85), 31.9\u00b0(0.68), 32.3\u00b0(0.95), 34.4\u00b0(0.45), 37.7\u00b0(0.22), 40.1\u00b0(0.18), 41.6\u00b0(0.2), 44.3\u00b0(0.24), 46.4\u00b0(0.2), 49.4\u00b0(0.34), 50.2\u00b0(0.3), 54.7\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26744", "output": "6.36 7.38 11.70\n101 98 114\nRb 0.559 0.809 0.617\nRb 0.811 0.061 0.122\nRb 0.441 0.191 0.383\nRb 0.189 0.939 0.878\nAg 0.937 0.687 0.373\nAg 0.790 0.540 0.081\nAg 0.210 0.460 0.919\nAg 0.063 0.313 0.627\nGe 0.373 0.623 0.246\nGe 0.627 0.377 0.754\nS 0.861 0.521 0.636\nS 0.222 0.773 0.130\nS 0.778 0.227 0.870\nS 0.139 0.479 0.364\nS 0.408 0.356 0.130\nS 0.276 0.115 0.636\nS 0.724 0.885 0.364\nS 0.592 0.644 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrClF.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.19), 25.1\u00b0(0.91), 25.5\u00b0(0.28), 30.7\u00b0(0.93), 33.6\u00b0(1.0), 40.3\u00b0(0.88), 43.9\u00b0(0.68), 44.7\u00b0(0.31), 50.1\u00b0(0.14), 51.2\u00b0(0.28), 56.4\u00b0(0.42), 57.3\u00b0(0.29), 63.8\u00b0(0.19), 64.5\u00b0(0.18), 69.9\u00b0(0.08), 72.5\u00b0(0.16), 74.1\u00b0(0.09), 74.9\u00b0(0.26), 78.3\u00b0(0.2), 83.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134506", "output": "4.12 4.12 6.98\n90 90 90\nSr 0.500 0.000 0.798\nSr 0.000 0.500 0.202\nCl 0.000 0.500 0.644\nCl 0.500 0.000 0.356\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAlTcNi.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.07), 29.7\u00b0(0.2), 42.5\u00b0(1.0), 52.7\u00b0(0.05), 61.7\u00b0(0.16), 77.8\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189156", "output": "4.25 4.25 4.25\n60 59 60\nNi 0.500 0.500 0.500\nAl 0.750 0.750 0.750\nTc -0.000 0.000 -0.000\nTi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAl8Fe4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.36), 20.5\u00b0(0.34), 29.1\u00b0(0.63), 32.7\u00b0(0.18), 35.9\u00b0(0.27), 41.7\u00b0(1.0), 44.3\u00b0(0.05), 60.4\u00b0(0.06), 68.5\u00b0(0.07), 76.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21008", "output": "5.01 6.62 6.62\n81 67 67\nU 0.000 0.000 0.000\nAl 0.719 0.781 0.781\nAl 0.500 0.219 0.781\nAl 0.500 0.781 0.219\nAl 0.281 0.219 0.219\nAl 0.658 0.342 0.342\nAl 0.342 0.658 0.658\nAl 0.000 0.342 0.658\nAl -0.000 0.658 0.342\nFe -0.000 0.000 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.500 0.000\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgRhPt2.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.41), 39.6\u00b0(1.0), 41.3\u00b0(0.12), 46.0\u00b0(0.43), 53.2\u00b0(0.11), 63.5\u00b0(0.09), 67.1\u00b0(0.29), 80.8\u00b0(0.29), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186824", "output": "4.83 4.83 4.83\n131 131 70\nMg 0.500 0.500 -0.000\nRh 0.750 0.250 0.500\nPt 0.000 -0.000 -0.000\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSnBr.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.49), 29.5\u00b0(1.0), 39.3\u00b0(0.92), 52.3\u00b0(0.19), 59.1\u00b0(0.25), 61.1\u00b0(0.27), 67.4\u00b0(0.19), 77.0\u00b0(0.13), 84.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115731", "output": "6.05 6.05 3.51\n90 90 120\nRb 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgFeS.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.63), 24.3\u00b0(0.06), 32.9\u00b0(1.0), 35.2\u00b0(0.17), 36.8\u00b0(0.28), 41.3\u00b0(0.07), 47.2\u00b0(0.33), 48.9\u00b0(0.07), 50.2\u00b0(0.43), 61.3\u00b0(0.22), 69.0\u00b0(0.1), 73.4\u00b0(0.05), 78.6\u00b0(0.13), 80.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118368", "output": "2.72 2.72 7.32\n90 90 90\nMg 0.000 0.000 0.655\nFe 0.000 0.000 0.288\nS 0.000 0.000 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YV.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.1), 36.5\u00b0(1.0), 52.6\u00b0(0.16), 65.7\u00b0(0.33), 77.6\u00b0(0.09), 88.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123005", "output": "3.48 3.48 3.48\n90 90 90\nY 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCo.\nThe XRD pattern shows main peaks at: 46.5\u00b0(1.0), 67.8\u00b0(0.15), 86.2\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78768", "output": "2.76 2.76 2.76\n90 90 90\nFe 0.000 0.000 0.000\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiWO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 25.9\u00b0(0.78), 26.8\u00b0(0.65), 30.9\u00b0(0.16), 36.3\u00b0(0.99), 37.6\u00b0(0.31), 40.7\u00b0(0.3), 42.8\u00b0(0.2), 49.4\u00b0(0.18), 52.7\u00b0(0.43), 53.3\u00b0(0.13), 53.7\u00b0(0.44), 55.1\u00b0(0.12), 60.6\u00b0(0.12), 61.9\u00b0(0.11), 67.0\u00b0(0.25), 70.7\u00b0(0.14), 77.0\u00b0(0.09), 78.2\u00b0(0.09), 80.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184711", "output": "4.79 4.79 2.89\n90 90 91\nTi 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.295 0.295 0.000\nO 0.207 0.793 0.500\nO 0.793 0.207 0.500\nO 0.705 0.705 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSi2Au2.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.25), 22.1\u00b0(0.09), 28.9\u00b0(0.1), 33.4\u00b0(0.12), 33.9\u00b0(1.0), 35.2\u00b0(0.19), 41.4\u00b0(0.36), 45.2\u00b0(0.1), 46.2\u00b0(0.13), 55.4\u00b0(0.22), 59.9\u00b0(0.12), 62.3\u00b0(0.17), 70.7\u00b0(0.27), 71.4\u00b0(0.1), 88.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86487", "output": "4.37 4.37 5.96\n111 111 90\nNd 0.000 0.000 0.000\nSi 0.615 0.615 0.230\nSi 0.385 0.385 0.770\nAu 0.250 0.750 0.500\nAu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrIr2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.43), 40.2\u00b0(1.0), 42.1\u00b0(0.68), 49.0\u00b0(0.19), 65.2\u00b0(0.34), 71.8\u00b0(0.31), 86.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18947", "output": "5.26 5.26 5.26\n60 60 59\nZr 0.125 0.125 0.125\nZr 0.875 0.875 0.875\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 -0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeCd2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.32), 26.0\u00b0(0.09), 37.1\u00b0(1.0), 43.9\u00b0(0.15), 53.6\u00b0(0.17), 58.8\u00b0(0.07), 67.0\u00b0(0.36), 79.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74549", "output": "4.84 4.84 4.84\n119 119 90\nY 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nCd 0.000 0.000 0.000\nCd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 24.9\u00b0(0.57), 31.2\u00b0(0.57), 32.3\u00b0(0.89), 37.5\u00b0(0.17), 41.2\u00b0(0.91), 45.5\u00b0(0.2), 50.3\u00b0(0.16), 51.1\u00b0(0.08), 54.8\u00b0(0.12), 56.9\u00b0(0.21), 57.6\u00b0(0.17), 61.7\u00b0(0.25), 63.7\u00b0(0.25), 67.6\u00b0(0.11), 73.3\u00b0(0.17), 80.6\u00b0(0.13), 89.5\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136016", "output": "5.54 5.54 3.58\n90 90 120\nBi 0.000 0.000 0.000\nI 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeSn.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.15), 24.3\u00b0(0.47), 31.7\u00b0(1.0), 40.8\u00b0(0.1), 42.8\u00b0(0.27), 47.7\u00b0(0.11), 48.0\u00b0(0.16), 49.8\u00b0(0.07), 54.2\u00b0(0.22), 60.5\u00b0(0.19), 66.2\u00b0(0.06), 67.7\u00b0(0.06), 68.5\u00b0(0.1), 71.4\u00b0(0.19), 82.1\u00b0(0.08), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68201", "output": "4.23 4.23 4.43\n90 90 120\nCa 0.667 0.333 0.333\nBe 0.000 0.000 0.833\nSn 0.333 0.667 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiPbS3.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.05), 26.8\u00b0(0.8), 31.0\u00b0(1.0), 44.4\u00b0(0.65), 52.6\u00b0(0.36), 55.1\u00b0(0.16), 64.7\u00b0(0.1), 73.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100667", "output": "7.05 7.05 7.05\n146 131 60\nAg 0.005 0.005 -0.000\nBi 0.332 0.332 0.000\nPb 0.669 0.669 -0.000\nS 0.842 0.342 0.500\nS 0.489 0.989 0.500\nS 0.163 0.663 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2IrAu.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 52.1\u00b0(0.18), 65.0\u00b0(0.4), 76.7\u00b0(0.13), 87.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107989", "output": "4.97 4.97 4.97\n60 60 60\nTb 0.250 0.250 0.250\nTb 0.750 0.750 0.750\nIr 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrIn.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.22), 22.3\u00b0(0.11), 27.8\u00b0(0.25), 28.5\u00b0(1.0), 29.8\u00b0(0.35), 33.0\u00b0(0.67), 34.8\u00b0(0.77), 35.4\u00b0(0.43), 43.1\u00b0(0.15), 45.6\u00b0(0.11), 46.9\u00b0(0.15), 57.0\u00b0(0.1), 62.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176831", "output": "6.58 6.58 13.52\n101 101 100\nSr 0.716 0.421 0.641\nSr 0.207 0.915 0.153\nSr 0.781 0.074 0.358\nSr 0.304 0.512 0.347\nSr 0.325 0.530 0.858\nSr 0.764 0.053 0.847\nSr 0.166 0.956 0.653\nSr 0.673 0.465 0.141\nIn 0.864 0.622 0.423\nIn 0.290 0.041 0.927\nIn 0.115 0.362 0.073\nIn 0.200 0.440 0.577\nIn 0.691 0.949 0.077\nIn 0.873 0.613 0.923\nIn 0.613 0.864 0.573\nIn 0.292 0.039 0.427"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Y2N4.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.12), 21.4\u00b0(0.09), 26.6\u00b0(1.0), 27.2\u00b0(0.77), 28.3\u00b0(0.41), 29.9\u00b0(0.37), 30.9\u00b0(0.28), 34.4\u00b0(0.21), 35.1\u00b0(0.25), 36.6\u00b0(0.12), 37.4\u00b0(0.19), 39.7\u00b0(0.26), 41.0\u00b0(0.11), 41.7\u00b0(0.12), 42.3\u00b0(0.12), 43.9\u00b0(0.12), 52.9\u00b0(0.21), 53.4\u00b0(0.18), 55.1\u00b0(0.14), 57.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141494", "output": "7.86 10.48 6.82\n90 91 131\nBa 0.220 0.925 0.080\nBa 0.780 0.705 0.420\nBa 0.780 0.075 0.920\nBa 0.220 0.295 0.580\nBa 0.000 0.577 0.750\nBa -0.000 0.423 0.250\nY 0.524 0.368 0.081\nY 0.476 0.844 0.419\nY 0.524 0.156 0.581\nY 0.476 0.632 0.919\nN 0.386 0.767 0.092\nN 0.226 0.872 0.498\nN 0.774 0.646 0.002\nN 0.774 0.128 0.502\nN 0.226 0.354 0.998\nN 0.614 0.233 0.908\nN 0.386 0.620 0.592\nN 0.614 0.380 0.408"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5GeP3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.84), 18.9\u00b0(0.94), 21.5\u00b0(0.54), 22.5\u00b0(0.51), 26.2\u00b0(0.72), 26.5\u00b0(0.51), 29.0\u00b0(0.1), 31.5\u00b0(0.18), 34.0\u00b0(0.14), 35.9\u00b0(0.19), 37.5\u00b0(0.14), 38.0\u00b0(0.12), 38.3\u00b0(0.13), 43.4\u00b0(0.33), 43.8\u00b0(1.0), 44.2\u00b0(0.31), 63.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133183", "output": "7.11 7.11 8.34\n73 73 48\nLi 0.586 0.078 0.089\nLi 0.414 0.922 0.911\nLi 0.408 0.917 0.429\nLi 0.078 0.586 0.589\nLi 0.253 0.747 0.750\nLi 0.747 0.253 0.250\nLi 0.917 0.408 0.929\nLi 0.922 0.414 0.411\nLi 0.592 0.083 0.571\nLi 0.083 0.592 0.071\nGe 0.236 0.764 0.250\nGe 0.764 0.236 0.750\nP 0.819 0.861 0.825\nP 0.139 0.181 0.675\nP 0.861 0.819 0.325\nP 0.181 0.139 0.175\nP 0.500 0.500 -0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LiTeO6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.29), 21.5\u00b0(0.09), 30.5\u00b0(1.0), 37.6\u00b0(0.16), 43.7\u00b0(0.34), 54.3\u00b0(0.41), 63.6\u00b0(0.2), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173766", "output": "5.86 5.86 5.86\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nTe -0.000 0.000 0.000\nO 0.764 0.764 0.236\nO 0.236 0.236 0.764\nO 0.764 0.236 0.764\nO 0.236 0.764 0.236\nO 0.236 0.764 0.764\nO 0.764 0.236 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VF7.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 19.6\u00b0(0.21), 21.5\u00b0(0.69), 31.5\u00b0(0.06), 35.0\u00b0(0.12), 35.8\u00b0(0.18), 36.9\u00b0(0.19), 39.9\u00b0(0.06), 43.8\u00b0(0.49), 56.7\u00b0(0.07), 61.6\u00b0(0.18), 65.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48944", "output": "5.71 6.02 5.71\n58 63 90\nLi 0.378 0.107 0.271\nLi 0.378 0.622 0.271\nLi 0.893 0.622 0.755\nV 0.000 -0.000 0.000\nF 0.221 0.216 0.005\nF 0.221 0.779 0.005\nF 0.218 0.233 0.534\nF 0.250 0.750 0.501\nF 0.767 0.233 0.985\nF 0.767 0.782 0.985\nF 0.784 0.779 0.442"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGaPdRh.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.05), 41.9\u00b0(1.0), 60.8\u00b0(0.16), 76.6\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189202", "output": "4.31 4.31 4.31\n60 60 60\nZn 0.750 0.750 0.750\nRh 0.500 0.500 0.500\nGa 0.250 0.250 0.250\nPd 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Zr2O5.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.85), 27.1\u00b0(1.0), 34.8\u00b0(0.43), 43.2\u00b0(0.22), 47.8\u00b0(0.13), 48.1\u00b0(0.23), 51.9\u00b0(0.24), 53.1\u00b0(0.13), 55.9\u00b0(0.13), 60.3\u00b0(0.06), 66.7\u00b0(0.09), 72.8\u00b0(0.05), 73.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50462", "output": "5.63 5.63 7.62\n109 70 109\nLi 0.785 0.814 0.455\nLi 0.186 0.215 -0.045\nLi 0.814 0.785 0.045\nLi 0.215 0.186 0.545\nZr 0.221 0.719 0.622\nZr 0.281 0.779 0.122\nZr 0.719 0.221 0.878\nZr 0.779 0.281 0.378\nO 0.365 0.926 0.871\nO 0.500 0.500 0.000\nO 0.024 0.024 0.250\nO 0.500 0.500 0.500\nO -0.000 0.500 -0.000\nO 0.635 0.074 0.129\nO 0.926 0.365 0.629\nO 0.074 0.635 0.371\nO 0.976 0.976 0.750\nO 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In7Ni3.\nThe XRD pattern shows main peaks at: 30.5\u00b0(0.7), 33.5\u00b0(0.44), 36.2\u00b0(0.54), 41.3\u00b0(1.0), 43.6\u00b0(0.16), 48.1\u00b0(0.13), 56.1\u00b0(0.18), 58.0\u00b0(0.14), 59.8\u00b0(0.16), 75.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146406", "output": "8.03 8.03 8.03\n109 109 109\nIn 0.500 0.750 0.250\nIn 0.322 0.000 -0.000\nIn 0.678 0.000 -0.000\nIn 0.000 0.322 -0.000\nIn 0.000 0.000 0.322\nIn 0.000 0.000 0.678\nIn 0.678 0.678 0.678\nIn 0.000 0.678 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nIn 0.750 0.500 0.250\nIn 0.250 0.500 0.750\nIn 0.500 0.250 0.750\nIn 0.322 0.322 0.322\nNi 0.355 0.355 0.000\nNi 0.000 0.355 0.355\nNi -0.000 0.645 0.645\nNi 0.355 0.000 0.355\nNi 0.645 -0.000 0.645\nNi 0.645 0.645 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaInBr.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.25), 15.2\u00b0(0.11), 16.7\u00b0(0.52), 23.1\u00b0(1.0), 24.8\u00b0(0.21), 27.4\u00b0(0.11), 28.7\u00b0(0.33), 29.4\u00b0(0.55), 30.7\u00b0(0.46), 33.8\u00b0(0.37), 37.7\u00b0(0.54), 38.8\u00b0(0.51), 41.4\u00b0(0.46), 47.2\u00b0(0.13), 50.9\u00b0(0.12), 56.6\u00b0(0.33), 57.4\u00b0(0.16), 59.4\u00b0(0.2), 62.3\u00b0(0.11), 64.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115546", "output": "6.27 7.19 3.85\n90 90 57\nBa -0.047 -0.051 0.000\nIn -0.048 0.449 0.000\nBr 0.452 -0.050 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAs3.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.15), 23.7\u00b0(0.12), 29.9\u00b0(0.08), 32.9\u00b0(0.36), 34.6\u00b0(0.2), 38.5\u00b0(1.0), 45.0\u00b0(0.05), 48.5\u00b0(0.17), 49.5\u00b0(0.1), 62.1\u00b0(0.15), 62.5\u00b0(0.24), 72.1\u00b0(0.19), 75.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37455", "output": "5.98 5.98 5.45\n90 90 120\nTm 0.333 0.667 0.750\nTm 0.667 0.333 0.250\nAs 0.182 0.363 0.250\nAs 0.637 0.818 0.250\nAs 0.182 0.818 0.250\nAs 0.818 0.637 0.750\nAs 0.363 0.182 0.750\nAs 0.818 0.182 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2I.\nThe XRD pattern shows main peaks at: 11.5\u00b0(1.0), 20.1\u00b0(0.12), 21.4\u00b0(0.51), 23.2\u00b0(0.57), 24.4\u00b0(0.35), 29.5\u00b0(0.09), 30.8\u00b0(0.42), 31.8\u00b0(0.52), 35.0\u00b0(0.1), 37.8\u00b0(0.46), 40.8\u00b0(0.12), 41.4\u00b0(0.13), 43.7\u00b0(0.08), 46.5\u00b0(0.17), 48.1\u00b0(0.11), 50.0\u00b0(0.12), 52.4\u00b0(0.09), 54.4\u00b0(0.16), 59.5\u00b0(0.09), 68.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139582", "output": "4.42 4.15 7.70\n90 90 90\nNa -0.033 0.000 0.724\nNa -0.033 0.000 0.276\nI 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAgS.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.37), 28.4\u00b0(0.08), 34.0\u00b0(1.0), 44.2\u00b0(0.17), 45.5\u00b0(0.17), 47.5\u00b0(0.05), 51.5\u00b0(0.33), 52.1\u00b0(0.11), 53.3\u00b0(0.1), 53.9\u00b0(0.05), 65.3\u00b0(0.1), 71.6\u00b0(0.08), 76.7\u00b0(0.08), 88.6\u00b0(0.07), 89.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135975", "output": "3.94 3.94 8.20\n90 90 119\nCu 0.461 0.539 0.250\nCu 0.539 0.461 0.750\nAg 0.000 0.000 0.500\nAg 0.000 0.000 0.000\nS 0.199 0.801 0.750\nS 0.801 0.199 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiOsIr.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.37), 40.8\u00b0(1.0), 41.4\u00b0(0.88), 48.2\u00b0(0.06), 59.6\u00b0(0.34), 69.0\u00b0(0.06), 75.1\u00b0(0.38), 75.5\u00b0(0.15), 83.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186665", "output": "4.36 4.36 2.72\n90 90 120\nTi 0.667 0.333 0.500\nOs -0.000 -0.000 -0.000\nIr 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeF3.\nThe XRD pattern shows main peaks at: 16.4\u00b0(1.0), 30.2\u00b0(0.43), 31.0\u00b0(0.33), 33.1\u00b0(0.12), 37.4\u00b0(0.42), 41.1\u00b0(0.18), 46.3\u00b0(0.21), 48.4\u00b0(0.06), 50.6\u00b0(0.24), 53.2\u00b0(0.06), 61.0\u00b0(0.16), 62.7\u00b0(0.06), 64.6\u00b0(0.13), 68.4\u00b0(0.05), 80.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127551", "output": "3.10 3.10 5.65\n100 100 101\nFe 0.125 0.125 0.250\nF 0.269 0.269 0.570\nF 0.625 0.625 0.250\nF 0.981 0.981 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2CuSi4.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.09), 21.7\u00b0(0.13), 25.5\u00b0(0.34), 26.6\u00b0(0.48), 27.2\u00b0(0.07), 27.7\u00b0(0.05), 29.3\u00b0(0.06), 30.8\u00b0(0.08), 34.6\u00b0(0.1), 35.4\u00b0(0.07), 36.7\u00b0(0.08), 39.6\u00b0(1.0), 49.4\u00b0(0.16), 57.0\u00b0(0.11), 72.6\u00b0(0.09), 85.8\u00b0(0.1), 86.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152716", "output": "16.50 16.50 3.67\n90 90 167\nHf 0.953 0.047 0.250\nHf 0.047 0.953 0.750\nHf 0.676 0.324 0.250\nHf 0.324 0.676 0.750\nCu 0.250 0.750 0.250\nCu 0.750 0.250 0.750\nSi 0.524 0.476 0.250\nSi 0.476 0.524 0.750\nSi 0.388 0.612 0.250\nSi 0.612 0.388 0.750\nSi 0.112 0.888 0.250\nSi 0.888 0.112 0.750\nSi 0.798 0.202 0.250\nSi 0.202 0.798 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Mg.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.11), 15.9\u00b0(0.13), 22.2\u00b0(0.15), 31.2\u00b0(0.3), 32.1\u00b0(0.36), 35.5\u00b0(1.0), 45.4\u00b0(0.22), 55.7\u00b0(0.07), 56.3\u00b0(0.07), 58.3\u00b0(0.13), 59.4\u00b0(0.24), 65.8\u00b0(0.15), 66.3\u00b0(0.08), 67.5\u00b0(0.05), 75.1\u00b0(0.09), 77.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80523", "output": "3.27 5.58 5.73\n90 90 90\nCe 0.000 0.000 0.973\nCe 0.500 0.000 0.442\nCe 0.500 0.500 0.881\nMg 0.000 0.500 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrRu2HRh.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.06), 33.2\u00b0(0.05), 40.9\u00b0(1.0), 47.6\u00b0(0.4), 69.6\u00b0(0.24), 84.0\u00b0(0.25), 88.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187595", "output": "3.82 3.82 3.81\n90 90 90\nRu 0.000 0.500 0.000\nRu 0.500 -0.000 -0.000\nRh 0.500 0.500 0.500\nH 0.000 -0.000 -0.000\nCr 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaAg2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.09), 33.5\u00b0(1.0), 48.1\u00b0(0.17), 59.9\u00b0(0.22), 80.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80871", "output": "13.10 9.26 9.26\n33 19 19\nSr 0.500 -0.000 -0.000\nCa 0.000 0.000 0.000\nAg 0.749 0.000 0.000\nAg 0.251 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaRuO3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.48), 32.4\u00b0(1.0), 46.5\u00b0(0.4), 52.4\u00b0(0.19), 57.9\u00b0(0.36), 67.9\u00b0(0.23), 72.7\u00b0(0.08), 77.3\u00b0(0.17), 86.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36594", "output": "3.90 3.90 3.90\n90 90 90\nCa 0.000 0.000 0.000\nRu 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrH2.\nThe XRD pattern shows main peaks at: 37.9\u00b0(1.0), 44.0\u00b0(0.44), 64.0\u00b0(0.29), 76.8\u00b0(0.28), 80.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18393", "output": "2.91 2.91 2.91\n59 60 60\nCr 0.000 0.000 0.000\nH 0.750 0.750 0.750\nH 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4GaMo.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.23), 26.1\u00b0(0.15), 30.8\u00b0(1.0), 32.2\u00b0(0.56), 37.3\u00b0(0.13), 40.8\u00b0(0.07), 46.1\u00b0(0.06), 49.1\u00b0(0.38), 53.8\u00b0(0.35), 56.5\u00b0(0.05), 63.3\u00b0(0.12), 64.1\u00b0(0.24), 75.8\u00b0(0.24), 79.6\u00b0(0.05), 87.7\u00b0(0.07), 88.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66452", "output": "6.82 6.82 6.82\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nGa 0.250 0.250 0.250\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl.\nThe XRD pattern shows main peaks at: 37.4\u00b0(1.0), 54.0\u00b0(0.17), 67.5\u00b0(0.34), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78308", "output": "3.40 3.40 3.40\n90 90 90\nMg 0.500 0.500 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCo3.\nThe XRD pattern shows main peaks at: 42.4\u00b0(0.25), 46.2\u00b0(0.26), 48.6\u00b0(1.0), 64.5\u00b0(0.13), 77.6\u00b0(0.15), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107960", "output": "4.92 4.92 3.93\n90 90 119\nMn 0.333 0.667 0.750\nMn 0.667 0.333 0.250\nCo 0.168 0.335 0.250\nCo 0.665 0.832 0.250\nCo 0.168 0.832 0.250\nCo 0.832 0.665 0.750\nCo 0.335 0.168 0.750\nCo 0.832 0.168 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.92), 29.8\u00b0(1.0), 42.7\u00b0(0.79), 50.5\u00b0(0.51), 52.9\u00b0(0.25), 62.0\u00b0(0.12), 70.3\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115391", "output": "4.24 4.24 4.24\n90 120 119\nPb 0.637 0.822 0.067\nS 0.637 0.321 0.566"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrSi.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.14), 44.4\u00b0(1.0), 64.6\u00b0(0.15), 81.8\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127362", "output": "2.88 2.88 2.88\n90 90 90\nCr 0.000 0.000 0.000\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPrO3.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.88), 28.0\u00b0(1.0), 39.6\u00b0(0.52), 48.5\u00b0(0.25), 48.9\u00b0(0.44), 49.9\u00b0(0.2), 56.7\u00b0(0.15), 57.9\u00b0(0.17), 64.4\u00b0(0.18), 65.2\u00b0(0.19), 71.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58344", "output": "6.38 6.38 6.38\n61 61 61\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nO 0.250 0.662 0.838\nO 0.662 0.838 0.250\nO 0.838 0.250 0.662\nO 0.750 0.338 0.162\nO 0.162 0.750 0.338\nO 0.338 0.162 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3O4.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.2), 24.1\u00b0(0.53), 30.5\u00b0(0.16), 37.7\u00b0(0.43), 39.5\u00b0(0.18), 43.7\u00b0(1.0), 44.2\u00b0(0.5), 63.5\u00b0(0.27), 63.9\u00b0(0.55), 80.6\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190782", "output": "5.04 5.04 5.04\n131 131 71\nTi 0.250 0.750 0.500\nTi 0.500 0.500 0.000\nTi 0.750 0.250 0.500\nO 0.000 0.500 0.500\nO 0.244 0.244 -0.000\nO 0.500 -0.000 0.500\nO 0.756 0.756 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc4Co.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.12), 21.0\u00b0(0.1), 29.9\u00b0(0.53), 35.2\u00b0(1.0), 36.8\u00b0(0.21), 53.0\u00b0(0.23), 56.5\u00b0(0.35), 62.0\u00b0(0.25), 70.3\u00b0(0.09), 73.3\u00b0(0.11), 74.3\u00b0(0.07), 85.9\u00b0(0.11), 88.8\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69084", "output": "5.99 5.99 5.99\n60 60 60\nBa 0.250 0.250 0.250\nSc 0.117 0.628 0.628\nSc 0.628 0.628 0.628\nSc 0.628 0.117 0.628\nSc 0.628 0.628 0.117\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2MoPt.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.38), 28.9\u00b0(0.68), 32.4\u00b0(0.95), 35.6\u00b0(0.15), 43.9\u00b0(1.0), 46.4\u00b0(0.43), 48.8\u00b0(0.08), 55.6\u00b0(0.5), 59.8\u00b0(0.09), 67.7\u00b0(0.13), 69.7\u00b0(0.25), 75.3\u00b0(0.17), 77.1\u00b0(0.17), 78.9\u00b0(0.2), 84.3\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71552", "output": "2.77 2.77 6.18\n90 90 90\nBe 0.000 0.000 0.726\nBe 0.000 0.000 0.274\nMo 0.500 0.500 0.000\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2MgTl.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.24), 33.3\u00b0(1.0), 47.8\u00b0(0.18), 59.5\u00b0(0.37), 69.9\u00b0(0.1), 79.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99764", "output": "5.38 5.38 5.38\n60 60 60\nEu 0.750 0.750 0.750\nEu 0.250 0.250 0.250\nMg 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NiMo.\nThe XRD pattern shows main peaks at: 28.3\u00b0(1.0), 44.5\u00b0(0.75), 46.2\u00b0(0.27), 51.4\u00b0(0.12), 52.0\u00b0(0.21), 60.3\u00b0(0.23), 71.6\u00b0(0.07), 72.1\u00b0(0.13), 76.2\u00b0(0.15), 76.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64903", "output": "4.34 4.34 4.34\n132 132 69\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nNi 0.750 0.250 0.500\nMo 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoO3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.09), 32.1\u00b0(1.0), 39.6\u00b0(0.16), 46.0\u00b0(0.33), 51.8\u00b0(0.05), 57.2\u00b0(0.38), 67.1\u00b0(0.2), 76.3\u00b0(0.16), 80.8\u00b0(0.05), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93234", "output": "3.94 3.94 3.94\n90 90 90\nBa 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbVMo2.\nThe XRD pattern shows main peaks at: 40.4\u00b0(1.0), 58.5\u00b0(0.17), 73.5\u00b0(0.33), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188953", "output": "4.46 4.46 4.46\n60 60 60\nMo 0.250 0.250 0.250\nMo 0.750 0.750 0.750\nNb 0.500 0.500 0.500\nV 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2InSn.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.5), 34.9\u00b0(1.0), 43.0\u00b0(0.15), 50.1\u00b0(0.19), 56.5\u00b0(0.21), 62.5\u00b0(0.39), 73.6\u00b0(0.12), 78.9\u00b0(0.11), 84.1\u00b0(0.17), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157377", "output": "5.15 5.15 5.15\n60 60 60\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3Pa.\nThe XRD pattern shows main peaks at: 33.8\u00b0(0.25), 35.4\u00b0(1.0), 44.4\u00b0(0.26), 57.0\u00b0(0.24), 61.6\u00b0(0.2), 64.6\u00b0(0.08), 74.9\u00b0(0.12), 75.8\u00b0(0.22), 87.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79403", "output": "6.03 6.03 6.03\n140 140 57\nU 0.750 0.250 0.500\nU 0.250 0.750 0.500\nU 0.500 0.500 -0.000\nPa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiBiAu.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.59), 40.8\u00b0(1.0), 50.6\u00b0(0.18), 59.1\u00b0(0.17), 66.9\u00b0(0.26), 74.3\u00b0(0.35), 88.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156491", "output": "4.42 4.42 4.42\n60 60 60\nNi 0.000 0.000 0.000\nBi 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe XRD pattern shows main peaks at: 2.6\u00b0(1.0), 5.2\u00b0(0.19), 13.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28579", "output": "3.26 3.26 33.75\n89 90 120\nMo 0.333 0.667 0.090\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.471\nW 0.667 0.333 0.661\nSe 0.666 0.333 0.040\nSe 0.667 0.333 0.420\nSe 0.667 0.333 0.141\nSe 0.667 0.334 0.521\nS 0.334 0.667 0.326\nS 0.334 0.667 0.707\nS 0.333 0.666 0.235\nS 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O5F.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 29.0\u00b0(1.0), 37.6\u00b0(0.92), 41.1\u00b0(0.1), 41.5\u00b0(0.08), 43.1\u00b0(0.19), 57.1\u00b0(0.53), 60.1\u00b0(0.15), 65.3\u00b0(0.14), 72.5\u00b0(0.17), 72.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133655", "output": "2.86 6.16 9.78\n72 90 90\nFe 0.000 0.995 0.017\nFe 0.500 0.504 0.998\nFe 0.000 0.347 0.330\nFe 0.500 0.176 0.651\nFe 0.500 0.807 0.338\nFe 0.000 0.669 0.666\nO 0.000 0.975 0.662\nO 0.500 0.607 0.796\nO 0.500 0.730 0.534\nO 0.000 0.364 0.664\nO 0.000 0.633 0.331\nO 0.500 0.390 0.202\nO 0.500 0.271 0.458\nO 0.000 0.701 0.006\nO 0.000 0.303 -0.002\nO 0.500 0.939 0.140\nF 0.000 0.024 0.340\nF 0.500 0.064 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Cd.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 27.1\u00b0(0.53), 38.7\u00b0(0.57), 45.7\u00b0(0.46), 47.9\u00b0(0.14), 55.9\u00b0(0.1), 61.4\u00b0(0.19), 63.2\u00b0(0.18), 70.1\u00b0(0.18), 75.0\u00b0(0.14), 83.0\u00b0(0.05), 87.8\u00b0(0.15), 89.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40435", "output": "4.65 4.65 4.65\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nCd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2MnO4.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.15), 22.2\u00b0(0.94), 26.7\u00b0(0.19), 31.0\u00b0(1.0), 32.3\u00b0(0.26), 35.9\u00b0(0.15), 41.4\u00b0(0.31), 44.6\u00b0(0.27), 45.3\u00b0(0.23), 50.1\u00b0(0.11), 55.1\u00b0(0.18), 55.9\u00b0(0.09), 58.3\u00b0(0.08), 62.2\u00b0(0.08), 64.5\u00b0(0.33), 76.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13821", "output": "5.78 5.78 6.67\n90 90 120\nNa 0.667 0.333 0.399\nNa 0.333 0.667 0.899\nNa 0.000 0.000 0.505\nNa 0.000 0.000 0.005\nMn 0.667 0.333 0.830\nMn 0.333 0.667 0.330\nO 0.823 0.177 0.744\nO 0.177 0.354 0.244\nO 0.646 0.823 0.244\nO 0.354 0.177 0.744\nO 0.823 0.646 0.744\nO 0.177 0.823 0.244\nO 0.333 0.667 0.574\nO 0.667 0.333 0.074"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeCr2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.54), 27.9\u00b0(0.06), 37.0\u00b0(0.23), 41.4\u00b0(0.28), 42.6\u00b0(1.0), 53.4\u00b0(0.24), 56.7\u00b0(0.11), 57.7\u00b0(0.11), 69.7\u00b0(0.2), 76.3\u00b0(0.14), 78.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71743", "output": "4.99 4.99 4.99\n139 139 58\nNa 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nCr 0.000 0.000 0.000\nCr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3Bi.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 37.9\u00b0(0.52), 54.7\u00b0(0.37), 65.2\u00b0(0.43), 68.5\u00b0(0.12), 81.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37647", "output": "4.75 4.75 4.75\n90 90 90\nHg 0.500 0.000 0.500\nHg 0.000 0.500 0.500\nHg 0.500 0.500 0.000\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMo3Se3.\nThe XRD pattern shows main peaks at: 11.7\u00b0(1.0), 28.5\u00b0(0.08), 31.4\u00b0(0.19), 37.4\u00b0(0.46), 40.0\u00b0(0.23), 41.1\u00b0(0.13), 41.8\u00b0(0.09), 43.3\u00b0(0.1), 46.3\u00b0(0.15), 48.0\u00b0(0.36), 51.7\u00b0(0.09), 60.4\u00b0(0.07), 70.9\u00b0(0.07), 78.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141187", "output": "8.70 8.70 4.51\n90 90 120\nNa 0.667 0.333 0.750\nNa 0.333 0.667 0.250\nMo 0.955 0.806 0.750\nMo 0.851 0.045 0.750\nMo 0.194 0.149 0.750\nMo 0.045 0.194 0.250\nMo 0.149 0.955 0.250\nMo 0.806 0.851 0.250\nSe 0.300 0.912 0.750\nSe 0.612 0.700 0.750\nSe 0.088 0.388 0.750\nSe 0.700 0.088 0.250\nSe 0.388 0.300 0.250\nSe 0.912 0.612 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPt3.\nThe XRD pattern shows main peaks at: 37.9\u00b0(1.0), 42.3\u00b0(0.19), 44.9\u00b0(0.29), 63.4\u00b0(0.22), 65.4\u00b0(0.1), 74.5\u00b0(0.14), 78.2\u00b0(0.26), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39226", "output": "5.14 5.14 5.14\n133 133 67\nSb 0.000 0.000 0.000\nPt 0.750 0.250 0.500\nPt 0.250 0.750 0.500\nPt 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2Ir.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.94), 25.4\u00b0(0.19), 36.2\u00b0(1.0), 42.8\u00b0(0.53), 44.8\u00b0(0.06), 52.2\u00b0(0.17), 57.3\u00b0(0.22), 58.9\u00b0(0.09), 65.2\u00b0(0.33), 69.7\u00b0(0.17), 76.9\u00b0(0.11), 81.1\u00b0(0.18), 88.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40324", "output": "4.96 4.96 4.96\n60 60 60\nLi 0.750 0.750 0.750\nCa 0.500 0.500 0.500\nCa 0.000 1.000 -0.000\nIr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNi4O8.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 36.9\u00b0(0.31), 38.4\u00b0(0.14), 44.3\u00b0(0.6), 48.3\u00b0(0.1), 58.0\u00b0(0.14), 63.5\u00b0(0.16), 65.3\u00b0(0.16), 68.5\u00b0(0.13), 82.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10608", "output": "5.86 5.86 5.86\n58 58 58\nMg 0.500 0.500 0.500\nNi 0.500 1.000 0.500\nNi 1.000 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.000 0.000 0.000\nO 0.754 0.284 0.754\nO 0.246 0.246 0.716\nO 0.246 0.716 0.246\nO 0.716 0.246 0.246\nO 0.267 0.267 0.267\nO 0.733 0.733 0.733\nO 0.284 0.754 0.754\nO 0.754 0.754 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaThRh2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.34), 36.4\u00b0(1.0), 42.9\u00b0(0.2), 52.4\u00b0(0.18), 57.5\u00b0(0.09), 65.4\u00b0(0.37), 69.9\u00b0(0.06), 77.2\u00b0(0.12), 81.5\u00b0(0.07), 88.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40108", "output": "4.94 4.94 4.94\n60 60 60\nCa 0.250 0.250 0.250\nTh 0.750 0.750 0.750\nRh 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAg3Cl6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.41), 24.6\u00b0(0.88), 25.7\u00b0(1.0), 28.8\u00b0(0.25), 29.7\u00b0(0.89), 35.9\u00b0(0.5), 37.9\u00b0(0.19), 39.0\u00b0(0.14), 39.6\u00b0(0.61), 44.7\u00b0(0.4), 45.3\u00b0(0.76), 52.8\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13313", "output": "7.24 7.24 7.24\n57 57 57\nY 0.000 0.000 0.000\nAg 0.207 0.207 0.207\nAg 0.500 0.500 0.500\nAg 0.793 0.793 0.793\nCl 0.103 0.386 0.764\nCl 0.386 0.764 0.103\nCl 0.764 0.103 0.386\nCl 0.236 0.897 0.614\nCl 0.614 0.236 0.897\nCl 0.897 0.614 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaY2Be.\nThe XRD pattern shows main peaks at: 10.2\u00b0(0.05), 20.6\u00b0(0.08), 25.0\u00b0(0.21), 27.1\u00b0(0.62), 31.0\u00b0(0.27), 32.6\u00b0(1.0), 35.7\u00b0(0.56), 40.3\u00b0(0.1), 41.6\u00b0(0.05), 48.0\u00b0(0.35), 51.4\u00b0(0.19), 59.0\u00b0(0.12), 59.5\u00b0(0.21), 61.3\u00b0(0.15), 62.2\u00b0(0.3), 75.6\u00b0(0.06), 82.4\u00b0(0.17), 84.0\u00b0(0.07), 84.8\u00b0(0.06), 86.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70930", "output": "3.56 3.56 8.64\n90 90 90\nLa 0.500 0.500 0.697\nY 0.000 0.000 0.014\nY 0.500 0.500 0.307\nBe 0.000 0.000 0.481"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAsO2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.74), 29.9\u00b0(0.28), 34.0\u00b0(0.39), 37.2\u00b0(1.0), 45.9\u00b0(0.44), 48.8\u00b0(0.41), 51.3\u00b0(0.17), 58.1\u00b0(0.24), 69.0\u00b0(0.21), 71.5\u00b0(0.11), 72.8\u00b0(0.11), 73.5\u00b0(0.06), 79.4\u00b0(0.08), 81.5\u00b0(0.07), 82.8\u00b0(0.06), 83.5\u00b0(0.18), 89.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115277", "output": "2.64 2.64 5.97\n90 90 90\nB 0.500 0.500 0.595\nAs 0.000 0.000 0.136\nO 0.000 0.000 0.475\nO 0.500 0.500 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScTe.\nThe XRD pattern shows main peaks at: 9.2\u00b0(0.27), 18.5\u00b0(0.15), 25.9\u00b0(1.0), 27.5\u00b0(0.1), 27.9\u00b0(0.34), 32.0\u00b0(0.16), 36.9\u00b0(0.39), 38.5\u00b0(0.59), 41.6\u00b0(0.08), 46.9\u00b0(0.35), 53.2\u00b0(0.14), 54.8\u00b0(0.07), 60.1\u00b0(0.18), 61.2\u00b0(0.15), 67.5\u00b0(0.23), 79.9\u00b0(0.05), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135898", "output": "3.44 3.44 9.58\n90 90 90\nBa 0.000 0.000 0.349\nSc 0.000 0.000 0.712\nTe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc3Pd.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.25), 40.5\u00b0(0.3), 43.0\u00b0(1.0), 56.6\u00b0(0.15), 68.2\u00b0(0.17), 82.4\u00b0(0.21), 84.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100538", "output": "2.75 2.75 8.91\n90 90 120\nTc 0.333 0.667 0.000\nTc 0.667 0.333 0.757\nTc 0.667 0.333 0.243\nPd 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAu.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.19), 24.0\u00b0(0.11), 26.9\u00b0(0.08), 30.1\u00b0(0.09), 30.6\u00b0(0.51), 32.5\u00b0(0.32), 34.2\u00b0(0.81), 37.8\u00b0(1.0), 39.6\u00b0(0.15), 44.1\u00b0(0.1), 50.7\u00b0(0.19), 51.8\u00b0(0.19), 55.9\u00b0(0.11), 59.9\u00b0(0.12), 63.4\u00b0(0.1), 66.0\u00b0(0.28), 68.3\u00b0(0.18), 73.1\u00b0(0.14), 84.3\u00b0(0.09), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149976", "output": "4.76 5.94 7.39\n90 90 90\nCe 0.750 0.853 0.183\nCe 0.250 0.353 0.317\nCe 0.250 0.147 0.817\nCe 0.750 0.647 0.683\nAu 0.750 0.344 0.044\nAu 0.250 0.844 0.456\nAu 0.250 0.656 0.956\nAu 0.750 0.156 0.544"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2IBr3.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.9), 23.3\u00b0(0.11), 24.3\u00b0(1.0), 25.9\u00b0(0.06), 27.2\u00b0(0.91), 28.7\u00b0(0.1), 31.5\u00b0(0.51), 32.8\u00b0(0.6), 36.7\u00b0(0.19), 38.0\u00b0(0.11), 39.9\u00b0(0.35), 42.9\u00b0(0.32), 43.7\u00b0(0.14), 45.3\u00b0(0.2), 51.7\u00b0(0.12), 52.6\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102744", "output": "4.23 4.23 12.72\n89 89 64\nHg 0.841 0.841 0.444\nHg 0.158 0.158 0.928\nI 0.570 0.570 0.297\nBr 0.431 0.431 0.800\nBr 0.111 0.111 0.576\nBr 0.890 0.890 0.059"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBaCuTe3.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.24), 19.6\u00b0(0.13), 25.2\u00b0(0.05), 26.3\u00b0(0.41), 26.9\u00b0(0.48), 28.1\u00b0(0.93), 28.6\u00b0(0.1), 31.3\u00b0(1.0), 33.6\u00b0(0.07), 36.0\u00b0(0.13), 38.0\u00b0(0.12), 39.7\u00b0(0.66), 40.6\u00b0(0.37), 43.6\u00b0(0.17), 48.4\u00b0(0.29), 49.0\u00b0(0.17), 51.7\u00b0(0.06), 52.2\u00b0(0.18), 58.1\u00b0(0.26), 65.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166069", "output": "4.44 7.77 11.42\n90 90 106\nBa 0.750 0.501 0.250\nBa 0.250 0.499 0.750\nTb -0.000 -0.000 0.500\nTb -0.000 -0.000 -0.000\nCu 0.467 0.933 0.250\nCu 0.533 0.067 0.750\nTe 0.362 0.724 0.440\nTe 0.638 0.276 0.560\nTe 0.362 0.724 0.060\nTe 0.638 0.276 0.940\nTe 0.071 0.142 0.250\nTe 0.929 0.858 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAg3.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.17), 31.0\u00b0(0.15), 38.2\u00b0(1.0), 44.3\u00b0(0.48), 49.9\u00b0(0.08), 55.1\u00b0(0.06), 64.5\u00b0(0.33), 77.5\u00b0(0.38), 81.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123309", "output": "4.09 4.09 4.09\n90 90 90\nAl 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMg6Ti.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.05), 23.2\u00b0(0.08), 31.3\u00b0(0.25), 34.8\u00b0(0.26), 35.9\u00b0(1.0), 47.5\u00b0(0.15), 55.7\u00b0(0.17), 63.1\u00b0(0.17), 67.4\u00b0(0.18), 68.1\u00b0(0.13), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92199", "output": "6.60 6.60 5.15\n90 90 119\nK 0.417 0.083 0.750\nMg 0.065 0.907 0.250\nMg 0.593 0.435 0.250\nMg 0.593 0.907 0.250\nMg 0.397 0.574 0.750\nMg 0.926 0.103 0.750\nMg 0.926 0.574 0.750\nTi 0.083 0.417 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbNdCl6.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.21), 15.4\u00b0(0.99), 21.9\u00b0(0.94), 31.1\u00b0(1.0), 34.9\u00b0(0.5), 38.3\u00b0(0.43), 44.6\u00b0(0.64), 47.4\u00b0(0.1), 55.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100125", "output": "8.13 8.13 8.13\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nCl 0.764 0.236 0.236\nCl 0.236 0.236 0.764\nCl 0.236 0.764 0.764\nCl 0.236 0.764 0.236\nCl 0.764 0.236 0.764\nCl 0.764 0.764 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAlSi2.\nThe XRD pattern shows main peaks at: 8.1\u00b0(0.41), 16.2\u00b0(0.11), 24.7\u00b0(0.39), 26.0\u00b0(0.35), 29.7\u00b0(0.56), 35.0\u00b0(1.0), 41.3\u00b0(0.1), 43.4\u00b0(0.49), 48.7\u00b0(0.12), 50.5\u00b0(0.1), 53.5\u00b0(0.11), 56.9\u00b0(0.23), 61.5\u00b0(0.18), 71.2\u00b0(0.09), 74.2\u00b0(0.22), 79.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113928", "output": "4.17 4.17 10.93\n90 90 120\nCe 0.000 0.000 0.821\nCe 0.000 0.000 0.179\nAl 0.667 0.333 0.413\nAl 0.333 0.667 0.587\nSi 0.333 0.667 0.995\nSi 0.667 0.333 0.005\nSi 0.333 0.667 0.351\nSi 0.667 0.333 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBO3.\nThe XRD pattern shows main peaks at: 37.6\u00b0(0.18), 46.5\u00b0(1.0), 54.3\u00b0(0.71), 67.9\u00b0(0.07), 80.4\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179529", "output": "3.38 3.38 3.38\n90 90 90\nNa 0.000 0.000 0.000\nB 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Al.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.1), 39.6\u00b0(1.0), 40.0\u00b0(0.95), 57.5\u00b0(0.27), 68.3\u00b0(0.06), 72.1\u00b0(0.29), 81.9\u00b0(0.19), 85.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190312", "output": "4.55 4.55 5.49\n90 90 120\nAl 0.333 0.667 0.250\nAl 0.667 0.333 0.750\nTi 0.333 0.667 0.750\nTi 0.667 0.333 0.250\nTi -0.000 -0.000 0.000\nTi -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuC2.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 29.6\u00b0(0.31), 35.7\u00b0(0.48), 47.0\u00b0(0.37), 51.4\u00b0(0.16), 52.2\u00b0(0.28), 60.2\u00b0(0.28), 73.1\u00b0(0.07), 75.6\u00b0(0.05), 76.3\u00b0(0.17), 84.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16047", "output": "3.56 3.56 3.93\n116 116 90\nLu 0.000 0.000 0.000\nC 0.607 0.607 0.215\nC 0.393 0.393 0.785"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pt3Rh.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 46.1\u00b0(0.45), 67.2\u00b0(0.31), 80.9\u00b0(0.39), 85.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39463", "output": "3.94 3.94 3.94\n90 90 90\nPt 0.500 0.500 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReO3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(1.0), 33.4\u00b0(0.54), 41.3\u00b0(0.13), 48.0\u00b0(0.2), 54.1\u00b0(0.42), 59.8\u00b0(0.22), 70.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167185", "output": "5.36 5.36 5.36\n59 59 59\nRe 0.997 0.997 0.997\nRe 0.497 0.497 0.497\nO 0.247 0.748 0.747\nO 0.248 0.747 0.247\nO 0.247 0.248 0.747\nO 0.748 0.747 0.247\nO 0.747 0.247 0.748\nO 0.747 0.247 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Si.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.07), 31.2\u00b0(0.22), 35.8\u00b0(1.0), 36.9\u00b0(0.87), 38.9\u00b0(0.46), 39.9\u00b0(0.87), 42.9\u00b0(0.27), 44.7\u00b0(0.28), 47.3\u00b0(0.06), 57.0\u00b0(0.14), 60.0\u00b0(0.07), 62.2\u00b0(0.07), 62.9\u00b0(0.24), 63.6\u00b0(0.31), 65.0\u00b0(0.12), 65.8\u00b0(0.16), 68.5\u00b0(0.08), 73.3\u00b0(0.08), 74.5\u00b0(0.07), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154590", "output": "7.76 7.76 7.76\n96 96 141\nNb 0.665 0.845 0.985\nNb 0.860 0.680 0.015\nNb 0.320 0.335 0.180\nNb 0.155 0.140 0.820\nNb 0.001 0.372 0.342\nNb 0.030 0.659 0.658\nNb 0.341 -0.001 0.371\nNb 0.628 0.970 0.629\nNb 0.029 0.437 0.976\nNb 0.462 0.053 0.024\nNb 0.947 0.971 0.409\nNb 0.563 0.538 0.591\nSi 0.492 0.810 0.265\nSi 0.544 0.226 0.735\nSi 0.774 0.508 0.318\nSi 0.190 0.456 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.75), 33.2\u00b0(0.13), 34.5\u00b0(0.24), 35.6\u00b0(1.0), 38.5\u00b0(0.15), 43.0\u00b0(0.2), 48.7\u00b0(0.07), 55.4\u00b0(0.26), 61.9\u00b0(0.16), 64.5\u00b0(0.13), 72.1\u00b0(0.09), 73.5\u00b0(0.1), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30538", "output": "3.00 3.00 10.78\n90 90 120\nMo 0.667 0.333 0.750\nMo 0.333 0.667 0.250\nO 0.333 0.667 0.414\nO 0.667 0.333 0.914\nO 0.333 0.667 0.086\nO 0.667 0.333 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZnSbF.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.18), 22.6\u00b0(0.09), 28.0\u00b0(1.0), 29.2\u00b0(0.19), 30.7\u00b0(0.08), 35.0\u00b0(0.56), 41.2\u00b0(0.09), 41.8\u00b0(0.44), 43.7\u00b0(0.21), 48.8\u00b0(0.22), 51.0\u00b0(0.36), 55.8\u00b0(0.05), 60.5\u00b0(0.14), 62.1\u00b0(0.13), 65.7\u00b0(0.09), 68.0\u00b0(0.08), 71.9\u00b0(0.12), 81.3\u00b0(0.1), 83.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91630", "output": "4.33 4.33 9.43\n90 90 90\nSr 0.750 0.750 0.861\nSr 0.250 0.250 0.139\nZn 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nSb 0.750 0.750 0.319\nSb 0.250 0.250 0.681\nF 0.250 0.750 0.000\nF 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2YCuF6.\nThe XRD pattern shows main peaks at: 28.7\u00b0(1.0), 35.3\u00b0(0.08), 41.0\u00b0(0.43), 50.8\u00b0(0.4), 59.4\u00b0(0.27), 67.3\u00b0(0.17), 74.7\u00b0(0.08), 81.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100886", "output": "6.22 6.22 6.22\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nY 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nF 0.746 0.254 0.254\nF 0.254 0.254 0.746\nF 0.254 0.746 0.746\nF 0.254 0.746 0.254\nF 0.746 0.254 0.746\nF 0.746 0.746 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuI4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.09), 25.8\u00b0(1.0), 29.3\u00b0(0.17), 30.9\u00b0(0.07), 41.9\u00b0(0.21), 43.1\u00b0(0.38), 49.9\u00b0(0.3), 52.0\u00b0(0.14), 60.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4071", "output": "6.10 6.10 7.21\n115 115 90\nGa 0.250 0.750 0.500\nCu 0.500 0.500 0.000\nI 0.633 0.634 0.755\nI 0.880 0.367 0.245\nI 0.366 0.878 0.245\nI 0.122 0.120 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCo2Os.\nThe XRD pattern shows main peaks at: 14.3\u00b0(1.0), 28.8\u00b0(0.06), 34.4\u00b0(0.05), 37.4\u00b0(0.81), 43.8\u00b0(0.19), 45.4\u00b0(0.97), 49.4\u00b0(0.42), 51.7\u00b0(0.17), 56.8\u00b0(0.06), 59.6\u00b0(0.08), 68.1\u00b0(0.21), 72.4\u00b0(0.12), 74.3\u00b0(0.06), 81.0\u00b0(0.13), 84.5\u00b0(0.16), 86.9\u00b0(0.14), 88.6\u00b0(0.1), 89.8\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190646", "output": "2.61 2.61 6.21\n90 90 90\nCo 0.000 0.000 0.962\nCo 0.000 0.000 0.538\nOs 0.500 0.500 0.250\nBe 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.19), 28.2\u00b0(1.0), 36.4\u00b0(0.11), 39.1\u00b0(0.45), 48.9\u00b0(0.44), 57.0\u00b0(0.13), 58.3\u00b0(0.09), 64.8\u00b0(0.17), 65.7\u00b0(0.06), 72.4\u00b0(0.12), 73.0\u00b0(0.08), 79.2\u00b0(0.07), 85.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117952", "output": "2.84 3.17 3.93\n90 90 90\nSi 0.467 0.000 0.000\nC -0.033 0.000 0.666\nC -0.033 0.000 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3SiMo8.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.15), 20.7\u00b0(0.07), 21.8\u00b0(0.13), 33.5\u00b0(0.2), 36.9\u00b0(0.59), 38.9\u00b0(0.09), 39.7\u00b0(1.0), 40.4\u00b0(0.88), 42.0\u00b0(0.22), 44.5\u00b0(0.26), 46.6\u00b0(0.12), 50.7\u00b0(0.09), 62.2\u00b0(0.2), 64.1\u00b0(0.23), 67.9\u00b0(0.29), 69.3\u00b0(0.09), 70.5\u00b0(0.27), 82.3\u00b0(0.11), 84.5\u00b0(0.11), 85.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141386", "output": "5.34 5.34 8.60\n90 90 120\nZr 0.667 0.333 0.444\nZr 0.667 0.333 0.060\nZr 0.000 0.000 0.937\nSi 0.000 0.000 0.571\nMo 0.333 0.667 0.497\nMo 0.333 0.667 0.996\nMo 0.504 0.008 0.745\nMo 0.504 0.496 0.745\nMo 0.992 0.496 0.745\nMo 0.162 0.325 0.254\nMo 0.162 0.838 0.254\nMo 0.675 0.838 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCdNi4.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.08), 36.2\u00b0(0.52), 42.8\u00b0(1.0), 44.8\u00b0(0.19), 65.2\u00b0(0.2), 69.7\u00b0(0.3), 76.9\u00b0(0.2), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93860", "output": "4.96 4.96 4.96\n60 60 60\nHo 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nNi 0.877 0.374 0.374\nNi 0.374 0.877 0.374\nNi 0.374 0.374 0.877\nNi 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be12Nb.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.98), 24.4\u00b0(1.0), 34.7\u00b0(0.91), 38.8\u00b0(0.31), 42.8\u00b0(0.33), 46.6\u00b0(0.14), 49.8\u00b0(0.59), 52.9\u00b0(0.07), 64.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86776", "output": "4.20 5.60 5.60\n81 67 67\nBe 0.500 0.782 0.218\nBe 0.352 0.648 0.648\nBe 0.000 0.352 0.648\nBe -0.000 0.648 0.352\nBe 0.718 0.782 0.782\nBe 0.500 0.000 0.500\nBe 0.500 0.218 0.782\nBe 0.648 0.352 0.352\nBe 0.282 0.218 0.218\nBe 0.500 0.500 0.000\nBe -0.000 0.500 0.000\nBe -0.000 0.000 0.500\nNb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSi2Rh2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.22), 34.9\u00b0(0.26), 36.1\u00b0(1.0), 44.6\u00b0(0.3), 51.1\u00b0(0.09), 57.9\u00b0(0.11), 58.7\u00b0(0.14), 64.9\u00b0(0.24), 76.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15283", "output": "4.06 4.06 5.75\n110 110 90\nHo 0.000 0.000 0.000\nSi 0.621 0.621 0.242\nSi 0.379 0.379 0.758\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LaRuO6.\nThe XRD pattern shows main peaks at: 29.4\u00b0(1.0), 42.0\u00b0(0.36), 52.3\u00b0(0.31), 61.2\u00b0(0.12), 69.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164202", "output": "6.07 6.08 6.13\n120 119 89\nBa 0.251 0.247 0.002\nBa 0.749 0.753 0.998\nLa 0.500 -0.000 0.500\nRu -0.000 0.500 0.500\nO 0.775 0.729 0.451\nO 0.225 0.271 0.549\nO 0.200 0.753 0.956\nO 0.800 0.247 0.044\nO 0.739 0.294 0.489\nO 0.261 0.706 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNbB2.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.06), 27.8\u00b0(0.53), 34.2\u00b0(0.98), 39.4\u00b0(0.72), 39.8\u00b0(1.0), 49.0\u00b0(0.2), 53.4\u00b0(0.17), 57.7\u00b0(0.13), 64.5\u00b0(0.28), 65.0\u00b0(0.29), 67.8\u00b0(0.09), 68.2\u00b0(0.11), 72.1\u00b0(0.24), 75.3\u00b0(0.06), 77.9\u00b0(0.11), 82.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105948", "output": "4.91 4.91 3.19\n90 90 139\nZr 0.851 0.149 0.000\nNb 0.139 0.861 0.500\nB 0.453 0.547 0.500\nB 0.557 0.443 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WS2.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28653", "output": "3.47 3.47 39.23\n89 90 119\nTe 0.333 0.667 0.329\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.094\nMo 0.333 0.666 0.470\nMo 0.667 0.333 0.658\nW 0.667 0.334 0.282\nS 0.667 0.333 0.056\nS 0.667 0.333 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.83), 21.2\u00b0(0.39), 24.4\u00b0(0.62), 28.6\u00b0(1.0), 30.5\u00b0(0.34), 31.7\u00b0(0.05), 39.3\u00b0(0.09), 41.8\u00b0(0.54), 43.7\u00b0(0.18), 47.6\u00b0(0.1), 48.3\u00b0(0.07), 49.9\u00b0(0.16), 55.3\u00b0(0.21), 56.8\u00b0(0.2), 59.8\u00b0(0.06), 68.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30260", "output": "4.50 11.61 4.68\n90 90 89\nV 0.021 0.678 0.707\nV 0.479 0.822 0.207\nV 0.521 0.178 0.793\nV 0.979 0.322 0.293\nO 0.234 0.805 0.950\nO 0.266 0.695 0.450\nO 0.734 0.305 0.550\nO 0.766 0.195 0.050\nF 0.774 0.575 0.580\nF 0.768 0.798 0.580\nF 0.732 0.702 0.080\nF 0.726 0.925 0.080\nF 0.274 0.075 0.920\nF 0.209 0.583 0.937\nF 0.232 0.202 0.420\nF 0.226 0.425 0.420\nF 0.791 0.417 0.063\nF 0.291 0.917 0.437\nF 0.268 0.298 0.920\nF 0.709 0.083 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCu2I3.\nThe XRD pattern shows main peaks at: 10.4\u00b0(0.21), 21.3\u00b0(0.08), 26.6\u00b0(1.0), 27.1\u00b0(0.2), 30.1\u00b0(0.07), 31.4\u00b0(0.14), 32.5\u00b0(0.06), 33.2\u00b0(0.09), 35.9\u00b0(0.05), 41.5\u00b0(0.17), 42.1\u00b0(0.19), 42.9\u00b0(0.19), 45.8\u00b0(0.05), 47.1\u00b0(0.11), 48.4\u00b0(0.06), 49.0\u00b0(0.1), 55.4\u00b0(0.12), 64.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141185", "output": "8.71 8.71 5.40\n90 90 101\nRb 0.306 0.694 0.750\nRb 0.694 0.306 0.250\nCu 0.833 0.833 0.500\nCu 0.833 0.833 0.000\nCu 0.167 0.167 0.500\nCu 0.167 0.167 0.000\nI 0.577 0.840 0.250\nI 0.840 0.577 0.750\nI 0.423 0.160 0.750\nI 0.160 0.423 0.250\nI 0.887 0.113 0.750\nI 0.113 0.887 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMgPd.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.11), 22.1\u00b0(0.14), 23.8\u00b0(0.34), 27.6\u00b0(0.25), 32.7\u00b0(0.87), 35.6\u00b0(1.0), 36.8\u00b0(0.23), 41.9\u00b0(0.29), 43.3\u00b0(0.25), 45.0\u00b0(0.22), 48.8\u00b0(0.1), 50.9\u00b0(0.2), 56.1\u00b0(0.24), 63.2\u00b0(0.17), 67.3\u00b0(0.21), 76.9\u00b0(0.09), 77.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103369", "output": "7.47 7.47 4.03\n90 90 120\nTb 0.587 0.000 0.000\nTb 0.000 0.587 0.000\nTb 0.413 0.413 0.000\nMg 0.244 0.000 0.500\nMg 0.000 0.244 0.500\nMg 0.756 0.756 0.500\nPd 0.333 0.667 0.500\nPd 0.667 0.333 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLaPd.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.18), 25.3\u00b0(0.31), 36.1\u00b0(1.0), 42.6\u00b0(0.09), 44.5\u00b0(0.09), 51.9\u00b0(0.2), 58.6\u00b0(0.13), 64.8\u00b0(0.39), 76.5\u00b0(0.12), 82.1\u00b0(0.06), 87.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156382", "output": "4.98 4.98 4.98\n60 60 60\nYb 0.750 0.750 0.750\nLa 0.250 0.250 0.250\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbWSe4.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.64), 16.5\u00b0(0.06), 30.3\u00b0(0.35), 33.3\u00b0(0.11), 36.8\u00b0(1.0), 46.5\u00b0(0.41), 53.8\u00b0(0.26), 55.7\u00b0(0.1), 66.9\u00b0(0.16), 73.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31711", "output": "3.41 13.03 5.91\n90 90 90\nNb 0.000 0.750 0.675\nNb 1.000 0.250 0.325\nW 0.500 0.750 0.158\nW 0.500 0.250 0.842\nSe 0.500 0.381 0.163\nSe 0.500 0.881 0.837\nSe 0.500 0.619 0.837\nSe 0.500 0.119 0.163\nSe 1.000 0.376 0.672\nSe 0.000 0.876 0.328\nSe 0.000 0.624 0.328\nSe 1.000 0.124 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnRu.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.23), 29.9\u00b0(0.33), 38.0\u00b0(0.77), 40.1\u00b0(1.0), 50.8\u00b0(0.44), 56.4\u00b0(0.26), 62.1\u00b0(0.1), 71.5\u00b0(0.25), 72.9\u00b0(0.17), 76.6\u00b0(0.29), 80.8\u00b0(0.12), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185080", "output": "4.49 4.49 2.99\n90 90 120\nTi 0.000 -0.000 0.000\nSn 0.667 0.333 0.500\nRu 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNbRe2.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.25), 40.3\u00b0(1.0), 49.9\u00b0(0.07), 58.2\u00b0(0.17), 65.9\u00b0(0.1), 73.2\u00b0(0.36), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39656", "output": "4.48 4.48 4.48\n60 60 60\nTi 0.750 0.750 0.750\nNb 0.250 0.250 0.250\nRe 0.000 0.000 0.000\nRe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(1.0), 28.5\u00b0(0.24), 35.1\u00b0(0.8), 36.1\u00b0(0.5), 39.7\u00b0(0.12), 42.6\u00b0(0.07), 43.3\u00b0(0.18), 48.8\u00b0(0.11), 52.3\u00b0(0.09), 52.8\u00b0(0.13), 60.8\u00b0(0.08), 62.3\u00b0(0.18), 73.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52572", "output": "2.98 2.98 6.48\n77 77 59\nLi 0.503 0.498 0.498\nAg 0.003 -0.003 0.998\nF 0.892 0.884 0.328\nF 0.115 0.111 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErVO4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.34), 29.8\u00b0(1.0), 32.2\u00b0(0.15), 35.7\u00b0(0.2), 40.9\u00b0(0.11), 47.3\u00b0(0.08), 48.8\u00b0(0.28), 51.4\u00b0(0.13), 55.9\u00b0(0.16), 60.6\u00b0(0.25), 62.0\u00b0(0.1), 86.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11699", "output": "5.03 5.03 6.60\n112 112 90\nEr 0.875 0.625 0.250\nEr 0.125 0.375 0.750\nV 0.375 0.125 0.250\nV 0.625 0.875 0.750\nO 0.200 0.057 0.413\nO 0.558 0.213 0.913\nO 0.855 0.700 0.913\nO 0.713 0.355 0.413\nO 0.287 0.645 0.587\nO 0.145 0.300 0.087\nO 0.442 0.787 0.087\nO 0.800 0.943 0.587"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeFe.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.17), 24.1\u00b0(0.15), 34.4\u00b0(1.0), 40.6\u00b0(0.09), 49.5\u00b0(0.14), 55.8\u00b0(0.05), 61.6\u00b0(0.28), 72.5\u00b0(0.08), 82.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68002", "output": "5.21 5.21 5.21\n120 120 89\nK 0.000 0.000 0.000\nK 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nFe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNiPb.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.13), 26.5\u00b0(0.58), 37.8\u00b0(1.0), 44.7\u00b0(0.07), 46.8\u00b0(0.17), 54.6\u00b0(0.16), 61.6\u00b0(0.21), 68.3\u00b0(0.36), 80.8\u00b0(0.11), 86.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156493", "output": "4.76 4.76 4.76\n60 60 60\nLa 0.250 0.250 0.250\nNi 0.000 0.000 0.000\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeB2Ru2.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.13), 31.7\u00b0(0.93), 32.6\u00b0(0.15), 33.8\u00b0(1.0), 40.3\u00b0(0.3), 42.9\u00b0(0.45), 48.7\u00b0(0.13), 50.9\u00b0(0.27), 55.9\u00b0(0.12), 59.2\u00b0(0.28), 60.3\u00b0(0.15), 62.6\u00b0(0.09), 69.1\u00b0(0.14), 71.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22183", "output": "5.56 5.56 5.98\n108 108 107\nCe 0.250 0.750 0.500\nCe 0.000 0.000 0.000\nB 0.934 0.066 0.500\nB 0.566 0.434 0.500\nB 0.684 0.316 0.000\nB 0.316 0.684 -0.000\nRu 0.612 0.112 0.224\nRu 0.888 0.388 0.776\nRu 0.362 0.362 0.724\nRu 0.638 0.638 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2AlNi3O8.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.12), 25.1\u00b0(0.13), 28.1\u00b0(0.16), 32.5\u00b0(1.0), 34.3\u00b0(0.41), 36.2\u00b0(0.17), 37.3\u00b0(0.09), 40.8\u00b0(0.1), 49.3\u00b0(0.27), 50.7\u00b0(0.07), 60.2\u00b0(0.34), 62.6\u00b0(0.11), 72.2\u00b0(0.09), 81.4\u00b0(0.07), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9203", "output": "3.70 3.70 12.41\n90 90 90\nBa 0.500 0.500 0.827\nBa 0.500 0.500 0.173\nAl 0.500 0.500 0.500\nNi 0.000 0.000 0.633\nNi 0.000 0.000 0.000\nNi 0.000 0.000 0.367\nO 0.500 0.000 0.595\nO 0.000 0.500 0.595\nO 0.000 0.500 0.000\nO 0.000 0.000 0.784\nO 0.500 0.000 0.405\nO 0.000 0.500 0.405\nO 0.000 0.000 0.216\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Hf2O7.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.14), 18.8\u00b0(0.24), 21.2\u00b0(0.16), 24.4\u00b0(0.4), 24.9\u00b0(1.0), 28.4\u00b0(0.33), 32.4\u00b0(0.41), 33.3\u00b0(0.19), 34.5\u00b0(0.26), 38.1\u00b0(0.13), 38.7\u00b0(0.12), 41.6\u00b0(0.21), 47.7\u00b0(0.25), 53.8\u00b0(0.2), 55.2\u00b0(0.1), 56.3\u00b0(0.15), 58.1\u00b0(0.13), 59.8\u00b0(0.08), 63.0\u00b0(0.1), 64.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118956", "output": "5.85 5.85 5.54\n84 84 107\nY 0.692 0.308 -0.000\nY 0.308 0.692 -0.000\nHf 0.743 0.743 0.402\nHf 0.257 0.257 0.598\nO 0.941 0.593 0.203\nO 0.593 0.941 0.203\nO 0.558 0.558 0.730\nO 0.000 -0.000 0.500\nO 0.442 0.442 0.270\nO 0.407 0.059 0.797\nO 0.059 0.407 0.797"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2Se.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.37), 30.1\u00b0(1.0), 36.5\u00b0(0.26), 39.9\u00b0(0.46), 41.0\u00b0(0.09), 45.1\u00b0(0.56), 55.2\u00b0(0.18), 56.0\u00b0(0.07), 59.4\u00b0(0.11), 62.6\u00b0(0.05), 68.0\u00b0(0.19), 71.7\u00b0(0.26), 73.9\u00b0(0.21), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139060", "output": "5.39 5.39 5.39\n146 146 48\nMg 0.750 0.250 0.500\nH 0.000 0.000 0.000\nH 0.250 0.750 0.500\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAgSn2.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 38.8\u00b0(0.33), 41.6\u00b0(0.15), 56.1\u00b0(0.13), 58.2\u00b0(0.23), 67.4\u00b0(0.3), 71.2\u00b0(0.13), 72.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100841", "output": "4.64 4.64 4.34\n90 90 90\nEr 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeO2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(1.0), 37.5\u00b0(0.42), 39.3\u00b0(0.09), 46.0\u00b0(0.58), 50.6\u00b0(0.12), 61.5\u00b0(0.14), 66.4\u00b0(0.15), 67.8\u00b0(0.13), 70.0\u00b0(0.15), 84.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17253", "output": "4.76 4.76 4.76\n34 34 34\nFe 0.500 0.500 0.500\nO 0.762 0.762 0.762\nO 0.238 0.238 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbS.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.68), 20.4\u00b0(0.9), 25.1\u00b0(0.91), 25.4\u00b0(1.0), 29.0\u00b0(0.36), 29.3\u00b0(0.26), 32.8\u00b0(0.52), 36.0\u00b0(0.76), 39.0\u00b0(0.29), 41.5\u00b0(0.25), 44.4\u00b0(0.44), 49.3\u00b0(0.33), 51.6\u00b0(0.35), 52.2\u00b0(0.13), 56.1\u00b0(0.24), 58.2\u00b0(0.16), 58.8\u00b0(0.17), 64.9\u00b0(0.14), 68.3\u00b0(0.14), 68.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137091", "output": "4.35 7.53 3.50\n90 90 54\nNa 0.039 -0.163 0.000\nSb -0.073 0.449 0.000\nS 0.306 0.071 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Xe.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.45), 24.2\u00b0(1.0), 29.2\u00b0(0.61), 33.3\u00b0(0.31), 37.2\u00b0(0.13), 41.1\u00b0(0.1), 42.6\u00b0(0.15), 45.7\u00b0(0.17), 47.1\u00b0(0.21), 48.2\u00b0(0.11), 49.5\u00b0(0.06), 52.8\u00b0(0.08), 53.9\u00b0(0.17), 55.1\u00b0(0.08), 59.6\u00b0(0.1), 67.6\u00b0(0.06), 69.0\u00b0(0.07), 69.7\u00b0(0.05), 71.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163203", "output": "4.39 7.36 8.68\n64 90 90\nXe 0.000 0.367 0.266\nXe 0.500 0.867 0.266\nXe 0.500 0.133 0.734\nXe -0.000 0.633 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyIn5Fe.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.06), 30.0\u00b0(0.56), 35.7\u00b0(0.24), 36.6\u00b0(1.0), 39.3\u00b0(0.6), 54.1\u00b0(0.26), 56.8\u00b0(0.2), 63.9\u00b0(0.07), 65.6\u00b0(0.12), 68.6\u00b0(0.16), 68.9\u00b0(0.13), 69.5\u00b0(0.32), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162934", "output": "4.58 4.58 7.55\n90 90 90\nDy 0.000 0.000 -0.000\nFe 0.000 0.000 0.500\nIn 0.500 0.500 -0.000\nIn 0.500 0.000 0.306\nIn 0.000 0.500 0.306\nIn 0.500 -0.000 0.694\nIn -0.000 0.500 0.694"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCo5.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.41), 35.7\u00b0(0.29), 41.4\u00b0(0.35), 42.6\u00b0(1.0), 46.0\u00b0(0.25), 47.7\u00b0(0.07), 59.5\u00b0(0.13), 60.9\u00b0(0.12), 63.6\u00b0(0.19), 68.8\u00b0(0.21), 75.5\u00b0(0.15), 82.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93654", "output": "3.95 5.04 5.04\n120 90 90\nLa 0.000 1.000 0.000\nCo 0.000 0.333 0.667\nCo 0.000 0.667 0.333\nCo 0.500 0.500 0.000\nCo 0.500 0.500 0.500\nCo 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfReSi.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.26), 30.1\u00b0(0.15), 36.9\u00b0(1.0), 39.4\u00b0(0.54), 39.9\u00b0(0.41), 45.0\u00b0(0.17), 47.9\u00b0(0.07), 53.9\u00b0(0.12), 54.7\u00b0(0.09), 61.7\u00b0(0.21), 67.8\u00b0(0.09), 68.8\u00b0(0.22), 72.7\u00b0(0.08), 73.8\u00b0(0.2), 80.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89977", "output": "3.40 6.98 6.98\n120 90 90\nHf 0.500 0.597 -0.000\nHf 0.500 0.403 0.403\nHf 0.500 1.000 0.597\nRe 0.000 0.257 -0.000\nRe 0.000 0.743 0.743\nRe 0.000 1.000 0.257\nSi 0.000 0.333 0.667\nSi 0.000 0.667 0.333\nSi 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNi2O2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.24), 26.3\u00b0(0.32), 31.2\u00b0(0.48), 34.5\u00b0(0.51), 39.3\u00b0(1.0), 47.2\u00b0(0.08), 51.6\u00b0(0.33), 58.9\u00b0(0.08), 61.0\u00b0(0.4), 61.6\u00b0(0.25), 63.6\u00b0(0.15), 65.1\u00b0(0.06), 76.0\u00b0(0.1), 84.4\u00b0(0.1), 87.6\u00b0(0.1), 89.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184370", "output": "6.26 6.26 6.26\n147 147 47\nRb -0.000 -0.000 -0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nO 0.338 0.338 0.000\nO 0.662 0.662 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2In.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.29), 21.9\u00b0(0.55), 22.7\u00b0(0.5), 24.9\u00b0(0.27), 30.0\u00b0(0.34), 30.9\u00b0(0.17), 31.4\u00b0(0.95), 32.0\u00b0(1.0), 33.6\u00b0(0.55), 34.4\u00b0(0.28), 37.1\u00b0(0.13), 40.5\u00b0(0.23), 40.9\u00b0(0.31), 42.1\u00b0(0.19), 44.6\u00b0(0.18), 51.0\u00b0(0.27), 54.9\u00b0(0.17), 57.0\u00b0(0.17), 58.8\u00b0(0.15), 59.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23465", "output": "5.33 7.17 9.86\n90 90 90\nCa 0.750 0.967 0.703\nCa 0.250 0.033 0.297\nCa 0.750 0.467 0.797\nCa 0.250 0.533 0.203\nCa 0.750 0.825 0.068\nCa 0.250 0.175 0.932\nCa 0.750 0.325 0.432\nCa 0.250 0.675 0.568\nIn 0.750 0.776 0.391\nIn 0.250 0.224 0.609\nIn 0.750 0.276 0.109\nIn 0.250 0.724 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTh3.\nThe XRD pattern shows main peaks at: 30.4\u00b0(1.0), 35.2\u00b0(0.57), 50.6\u00b0(0.41), 60.2\u00b0(0.48), 63.1\u00b0(0.13), 74.4\u00b0(0.07), 82.4\u00b0(0.21), 85.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38199", "output": "5.10 5.10 5.10\n90 90 90\nNd 0.000 0.000 0.000\nTh 0.500 0.000 0.500\nTh 0.500 0.500 0.000\nTh 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2MgCu2.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.23), 23.4\u00b0(0.14), 24.2\u00b0(0.08), 26.2\u00b0(0.21), 33.9\u00b0(0.21), 36.0\u00b0(1.0), 37.4\u00b0(0.27), 47.9\u00b0(0.07), 49.5\u00b0(0.21), 51.0\u00b0(0.11), 55.8\u00b0(0.16), 57.2\u00b0(0.1), 63.7\u00b0(0.11), 71.6\u00b0(0.13), 72.6\u00b0(0.08), 73.8\u00b0(0.08), 83.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103006", "output": "7.60 7.60 3.68\n90 90 90\nDy 0.669 0.169 0.500\nDy 0.331 0.831 0.500\nDy 0.169 0.331 0.500\nDy 0.831 0.669 0.500\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nCu 0.125 0.625 0.000\nCu 0.875 0.375 0.000\nCu 0.625 0.875 0.000\nCu 0.375 0.125 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSbRh.\nThe XRD pattern shows main peaks at: 32.5\u00b0(0.4), 33.8\u00b0(1.0), 36.6\u00b0(0.09), 39.4\u00b0(0.59), 39.7\u00b0(0.52), 52.9\u00b0(0.18), 54.8\u00b0(0.06), 56.3\u00b0(0.05), 56.9\u00b0(0.16), 60.4\u00b0(0.07), 64.7\u00b0(0.2), 67.0\u00b0(0.07), 67.8\u00b0(0.12), 71.6\u00b0(0.09), 73.2\u00b0(0.13), 74.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87180", "output": "4.58 7.18 7.85\n90 90 90\nTb 0.250 0.510 0.799\nTb 0.750 0.490 0.201\nTb 0.250 0.010 0.701\nTb 0.750 0.990 0.299\nSb 0.250 0.193 0.091\nSb 0.750 0.307 0.591\nSb 0.250 0.693 0.409\nSb 0.750 0.807 0.909\nRh 0.750 0.199 0.918\nRh 0.250 0.301 0.418\nRh 0.750 0.699 0.582\nRh 0.250 0.801 0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrZnCu.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.17), 39.5\u00b0(1.0), 57.1\u00b0(0.16), 71.7\u00b0(0.3), 85.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191189", "output": "4.56 4.56 4.56\n60 59 60\nMg -0.000 -0.000 -0.000\nZn 0.250 0.250 0.250\nCu 0.750 0.750 0.750\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2Ge2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.37), 26.1\u00b0(0.28), 28.2\u00b0(1.0), 36.4\u00b0(0.66), 43.9\u00b0(0.74), 47.3\u00b0(0.56), 51.8\u00b0(0.26), 53.0\u00b0(0.17), 58.3\u00b0(0.17), 66.5\u00b0(0.2), 71.7\u00b0(0.09), 74.2\u00b0(0.15), 80.7\u00b0(0.12), 83.2\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103131", "output": "4.12 4.12 6.84\n90 90 120\nMg 0.000 0.000 0.000\nAl 0.667 0.333 0.369\nAl 0.333 0.667 0.631\nGe 0.667 0.333 0.760\nGe 0.333 0.667 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeTe.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.39), 32.9\u00b0(1.0), 42.0\u00b0(0.34), 45.6\u00b0(0.1), 48.9\u00b0(0.05), 52.1\u00b0(0.09), 54.4\u00b0(0.25), 63.7\u00b0(0.21), 71.1\u00b0(0.22), 76.1\u00b0(0.08), 76.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69826", "output": "4.30 4.30 3.98\n90 90 120\nY 0.667 0.333 0.330\nBe 0.000 0.000 0.842\nTe 0.333 0.667 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNCl.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.4), 19.5\u00b0(0.13), 31.6\u00b0(1.0), 39.1\u00b0(0.29), 39.5\u00b0(0.12), 44.1\u00b0(0.24), 50.8\u00b0(0.34), 55.5\u00b0(0.11), 61.1\u00b0(0.12), 66.2\u00b0(0.13), 83.4\u00b0(0.1), 87.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118090", "output": "9.35 9.35 9.35\n22 22 22\nSc 0.116 0.116 0.116\nSc 0.884 0.884 0.884\nN 0.196 0.196 0.196\nN 0.804 0.804 0.804\nCl 0.387 0.387 0.387\nCl 0.613 0.613 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSnPt.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.05), 23.9\u00b0(0.8), 27.9\u00b0(0.42), 34.2\u00b0(0.58), 37.0\u00b0(1.0), 39.2\u00b0(0.13), 42.0\u00b0(0.9), 44.5\u00b0(0.8), 48.9\u00b0(0.21), 49.5\u00b0(0.19), 55.6\u00b0(0.05), 66.4\u00b0(0.17), 66.8\u00b0(0.3), 68.2\u00b0(0.39), 78.5\u00b0(0.07), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23065", "output": "7.45 7.45 7.37\n90 90 120\nSc 0.982 0.596 0.750\nSc 0.404 0.385 0.750\nSc 0.615 0.018 0.750\nSc 0.018 0.615 0.250\nSc 0.385 0.404 0.250\nSc 0.596 0.982 0.250\nSn 0.000 0.274 0.000\nSn 0.726 0.726 0.500\nSn 0.000 0.274 0.500\nSn 0.274 0.000 0.500\nSn 0.274 0.000 0.000\nSn 0.726 0.726 0.000\nPt 0.000 0.000 0.250\nPt 0.000 0.000 0.750\nPt 0.667 0.333 0.037\nPt 0.333 0.667 0.537\nPt 0.333 0.667 0.963\nPt 0.667 0.333 0.463"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3SbN.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 32.4\u00b0(0.59), 46.4\u00b0(0.42), 55.1\u00b0(0.46), 57.7\u00b0(0.14), 67.8\u00b0(0.07), 74.8\u00b0(0.19), 77.1\u00b0(0.19), 86.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36473", "output": "5.53 5.53 5.53\n90 90 90\nBa 0.000 0.500 0.500\nBa 0.500 0.000 0.500\nBa 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2VTc.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.22), 40.3\u00b0(1.0), 49.8\u00b0(0.06), 58.2\u00b0(0.18), 73.2\u00b0(0.36), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188943", "output": "4.48 4.48 4.48\n60 60 60\nV -0.000 0.000 0.000\nTc 0.500 0.500 0.500\nTa 0.250 0.250 0.250\nTa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAuF3.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.46), 29.2\u00b0(1.0), 35.9\u00b0(0.41), 41.7\u00b0(0.39), 46.9\u00b0(0.25), 51.7\u00b0(0.46), 60.4\u00b0(0.22), 64.5\u00b0(0.12), 68.5\u00b0(0.2), 72.3\u00b0(0.13), 76.1\u00b0(0.08), 79.8\u00b0(0.06), 83.5\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116456", "output": "4.33 4.33 4.33\n90 90 90\nCa 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSbF2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.35), 30.6\u00b0(0.97), 34.6\u00b0(1.0), 39.5\u00b0(0.21), 45.0\u00b0(0.83), 49.8\u00b0(0.32), 53.5\u00b0(0.09), 57.3\u00b0(0.07), 59.6\u00b0(0.3), 68.7\u00b0(0.16), 69.3\u00b0(0.41), 73.0\u00b0(0.1), 79.3\u00b0(0.11), 81.2\u00b0(0.06), 83.4\u00b0(0.14), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120887", "output": "3.66 3.66 4.82\n90 90 90\nAg 0.500 0.500 0.612\nSb 0.000 0.000 0.908\nF 0.000 0.000 0.329\nF 0.500 0.500 0.160"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeBr.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.68), 22.8\u00b0(0.52), 27.4\u00b0(0.43), 30.0\u00b0(0.27), 30.9\u00b0(0.2), 33.9\u00b0(1.0), 41.0\u00b0(0.1), 41.7\u00b0(0.18), 44.2\u00b0(0.21), 46.5\u00b0(0.13), 50.3\u00b0(0.12), 52.7\u00b0(0.4), 54.4\u00b0(0.1), 56.5\u00b0(0.05), 61.9\u00b0(0.06), 64.4\u00b0(0.07), 71.3\u00b0(0.1), 74.8\u00b0(0.17), 79.7\u00b0(0.05), 87.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68516", "output": "7.13 7.13 7.13\n146 146 47\nNa 0.000 0.000 0.000\nNa 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nBr 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaGeRh.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.59), 42.0\u00b0(1.0), 49.7\u00b0(0.31), 60.9\u00b0(0.16), 76.7\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40839", "output": "4.30 4.30 4.30\n60 59 60\nTa 0.250 0.250 0.250\nGe 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3CuO4.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.3), 29.9\u00b0(0.24), 36.8\u00b0(0.33), 42.7\u00b0(1.0), 48.1\u00b0(0.13), 53.0\u00b0(0.09), 62.0\u00b0(0.57), 66.3\u00b0(0.05), 74.4\u00b0(0.14), 78.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91950", "output": "4.23 4.23 4.23\n90 90 90\nMg 0.000 0.500 0.500\nMg 0.500 0.000 0.500\nMg 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MgNbO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.09), 22.2\u00b0(0.12), 31.6\u00b0(1.0), 38.9\u00b0(0.17), 45.3\u00b0(0.32), 56.2\u00b0(0.37), 65.9\u00b0(0.18), 75.0\u00b0(0.16), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102158", "output": "5.67 5.67 5.67\n60 60 60\nLa 0.250 0.250 0.250\nLa 0.750 0.750 0.750\nMg 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.752 0.248 0.248\nO 0.248 0.752 0.752\nO 0.248 0.752 0.248\nO 0.752 0.248 0.752\nO 0.248 0.248 0.752\nO 0.752 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Ni.\nThe XRD pattern shows main peaks at: 41.4\u00b0(1.0), 42.8\u00b0(0.85), 61.0\u00b0(0.27), 75.5\u00b0(0.14), 76.4\u00b0(0.26), 88.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125273", "output": "4.36 4.36 2.55\n90 90 120\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCdHg2.\nThe XRD pattern shows main peaks at: 35.5\u00b0(1.0), 51.1\u00b0(0.17), 63.7\u00b0(0.35), 75.1\u00b0(0.11), 85.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38810", "output": "5.06 5.06 5.06\n60 60 60\nHo 0.750 0.750 0.750\nCd 0.250 0.250 0.250\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2Mo3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.14), 28.2\u00b0(0.1), 33.2\u00b0(0.75), 35.3\u00b0(0.57), 41.4\u00b0(1.0), 42.4\u00b0(0.26), 44.1\u00b0(0.85), 47.7\u00b0(0.5), 58.4\u00b0(0.19), 63.6\u00b0(0.16), 68.9\u00b0(0.25), 69.7\u00b0(0.08), 71.0\u00b0(0.22), 72.9\u00b0(0.33), 74.8\u00b0(0.1), 78.6\u00b0(0.26), 88.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150716", "output": "6.03 6.03 3.16\n90 90 90\nB 0.612 0.112 0.000\nB 0.388 0.888 0.000\nB 0.888 0.612 0.000\nB 0.112 0.388 0.000\nMo 0.000 0.000 0.000\nMo 0.500 0.500 0.000\nMo 0.173 0.673 0.500\nMo 0.827 0.327 0.500\nMo 0.327 0.173 0.500\nMo 0.673 0.827 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ZnW.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.17), 28.5\u00b0(1.0), 37.6\u00b0(0.09), 42.1\u00b0(0.36), 43.6\u00b0(0.67), 54.2\u00b0(0.17), 58.8\u00b0(0.07), 62.4\u00b0(0.23), 70.9\u00b0(0.15), 71.9\u00b0(0.15), 79.8\u00b0(0.1), 87.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69735", "output": "4.81 4.81 4.81\n138 138 59\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nZn 0.750 0.250 0.500\nW 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3Fe.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.14), 27.2\u00b0(0.12), 33.4\u00b0(1.0), 38.8\u00b0(0.55), 43.6\u00b0(0.07), 48.0\u00b0(0.06), 56.1\u00b0(0.34), 66.9\u00b0(0.43), 70.3\u00b0(0.12), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37341", "output": "4.64 4.64 4.64\n90 90 90\nTl 0.500 0.500 0.000\nTl 0.500 0.000 0.500\nTl 0.000 0.500 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.62), 29.3\u00b0(1.0), 35.2\u00b0(0.31), 46.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25251", "output": "5.10 5.10 4.22\n90 90 119\nH 0.333 0.667 0.250\nH 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2YTlSn2O7.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.06), 21.2\u00b0(0.09), 25.6\u00b0(0.07), 30.2\u00b0(1.0), 35.8\u00b0(0.08), 42.0\u00b0(0.06), 43.3\u00b0(0.21), 47.5\u00b0(0.08), 53.7\u00b0(0.25), 57.3\u00b0(0.06), 62.9\u00b0(0.06), 71.3\u00b0(0.12), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9235", "output": "4.18 4.18 12.56\n90 90 90\nSr 0.500 0.500 0.184\nSr 0.500 0.500 0.816\nY 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nSn 0.000 0.000 0.370\nSn 0.000 0.000 0.630\nO 0.000 0.500 0.387\nO 0.500 0.000 0.387\nO 0.000 0.500 0.613\nO 0.500 0.000 0.613\nO 0.000 0.000 0.208\nO 0.000 0.000 0.792\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrGaSi.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.1), 24.8\u00b0(0.12), 28.0\u00b0(0.4), 32.2\u00b0(1.0), 37.8\u00b0(0.4), 42.4\u00b0(0.36), 49.3\u00b0(0.2), 58.1\u00b0(0.23), 61.5\u00b0(0.11), 71.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100810", "output": "7.79 7.79 7.79\n148 148 45\nPr 0.625 0.125 0.500\nPr 0.875 0.875 0.000\nGa 0.458 0.458 -0.000\nGa 0.208 0.708 0.500\nSi 0.041 0.541 0.500\nSi 0.291 0.291 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGeIr.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.1), 23.5\u00b0(0.07), 25.7\u00b0(0.17), 26.9\u00b0(0.48), 34.0\u00b0(0.33), 35.1\u00b0(1.0), 40.8\u00b0(0.28), 41.5\u00b0(0.64), 46.0\u00b0(0.11), 49.4\u00b0(0.2), 49.9\u00b0(0.07), 50.8\u00b0(0.13), 55.3\u00b0(0.16), 59.4\u00b0(0.19), 67.7\u00b0(0.18), 69.2\u00b0(0.06), 71.2\u00b0(0.1), 75.3\u00b0(0.11), 76.3\u00b0(0.16), 83.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151719", "output": "4.38 6.94 7.53\n90 90 90\nY 0.250 0.990 0.300\nY 0.750 0.510 0.800\nY 0.750 0.010 0.700\nY 0.250 0.490 0.200\nGe 0.250 0.316 0.585\nGe 0.750 0.184 0.085\nGe 0.750 0.684 0.415\nGe 0.250 0.816 0.915\nIr 0.250 0.206 0.911\nIr 0.750 0.294 0.411\nIr 0.750 0.794 0.089\nIr 0.250 0.706 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2PAu.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.21), 23.1\u00b0(0.34), 28.4\u00b0(1.0), 31.1\u00b0(0.27), 38.2\u00b0(0.07), 39.9\u00b0(0.45), 41.2\u00b0(0.32), 49.7\u00b0(0.23), 56.4\u00b0(0.09), 58.7\u00b0(0.08), 65.5\u00b0(0.13), 67.3\u00b0(0.1), 72.5\u00b0(0.05), 73.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-77392", "output": "12.60 4.52 4.52\n60 44 44\nSr 0.783 -0.044 -0.044\nSr 0.217 0.044 0.044\nP -0.000 -0.000 -0.000\nAu 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnFe2O4.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 37.7\u00b0(0.3), 41.9\u00b0(0.07), 42.6\u00b0(0.07), 43.6\u00b0(0.47), 46.7\u00b0(0.45), 50.3\u00b0(0.11), 57.8\u00b0(0.06), 58.4\u00b0(0.22), 59.2\u00b0(0.07), 61.7\u00b0(0.17), 65.2\u00b0(0.17), 65.8\u00b0(0.25), 75.2\u00b0(0.16), 77.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9966", "output": "2.87 4.95 9.67\n90 90 106\nZn 0.383 0.765 0.750\nZn 0.617 0.235 0.250\nFe 0.872 0.745 0.069\nFe 0.128 0.255 0.931\nFe 0.872 0.745 0.431\nFe 0.128 0.255 0.569\nO 0.225 0.451 0.389\nO 0.775 0.549 0.611\nO 0.775 0.549 0.889\nO 0.225 0.451 0.111\nO 0.956 0.912 0.250\nO 0.044 0.088 0.750\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ErUO6.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.08), 28.9\u00b0(1.0), 41.3\u00b0(0.28), 51.2\u00b0(0.42), 59.9\u00b0(0.16), 67.8\u00b0(0.19), 75.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103351", "output": "6.18 6.18 6.18\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nEr 0.500 0.500 0.500\nU 0.000 0.000 0.000\nO 0.754 0.246 0.246\nO 0.246 0.754 0.754\nO 0.246 0.754 0.246\nO 0.754 0.246 0.754\nO 0.246 0.246 0.754\nO 0.754 0.754 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaVP.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.27), 23.0\u00b0(0.08), 27.7\u00b0(0.26), 28.7\u00b0(0.41), 30.1\u00b0(0.09), 36.3\u00b0(0.11), 37.9\u00b0(1.0), 38.5\u00b0(0.25), 40.3\u00b0(0.74), 43.8\u00b0(0.13), 46.4\u00b0(0.12), 48.5\u00b0(0.16), 53.9\u00b0(0.19), 55.9\u00b0(0.1), 56.7\u00b0(0.15), 66.5\u00b0(0.1), 67.6\u00b0(0.21), 71.3\u00b0(0.12), 73.5\u00b0(0.12), 75.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171477", "output": "3.40 6.44 7.72\n90 90 90\nTa 0.750 0.963 0.333\nTa 0.250 0.037 0.667\nTa 0.250 0.537 0.833\nTa 0.750 0.463 0.167\nV 0.750 0.862 0.942\nV 0.250 0.138 0.058\nV 0.250 0.638 0.442\nV 0.750 0.362 0.558\nP 0.750 0.738 0.641\nP 0.250 0.262 0.359\nP 0.250 0.762 0.141\nP 0.750 0.238 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2TlSbI6.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.54), 20.1\u00b0(0.18), 24.7\u00b0(0.46), 28.6\u00b0(1.0), 40.9\u00b0(0.75), 50.7\u00b0(0.24), 59.2\u00b0(0.12), 67.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104539", "output": "8.83 8.83 8.83\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nI 0.759 0.241 0.241\nI 0.241 0.241 0.759\nI 0.241 0.759 0.759\nI 0.241 0.759 0.241\nI 0.759 0.241 0.759\nI 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn2Pd3Pt3.\nThe XRD pattern shows main peaks at: 38.5\u00b0(1.0), 44.8\u00b0(0.36), 65.1\u00b0(0.26), 78.1\u00b0(0.13), 82.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100348", "output": "4.05 4.06 8.09\n90 90 90\nSn 0.000 0.000 0.252\nSn 0.000 0.000 0.748\nPd 0.500 0.500 0.250\nPd 0.500 0.500 0.750\nPd 0.000 0.500 0.500\nPt 0.000 0.500 0.000\nPt 0.500 0.000 0.500\nPt 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaVF6.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.11), 21.9\u00b0(0.65), 27.0\u00b0(1.0), 34.0\u00b0(0.15), 34.9\u00b0(0.08), 39.6\u00b0(0.63), 44.7\u00b0(0.21), 51.5\u00b0(0.72), 57.9\u00b0(0.22), 62.5\u00b0(0.3), 80.1\u00b0(0.08), 85.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146397", "output": "5.15 5.15 9.80\n90 90 120\nLi 0.333 0.667 0.750\nLi 0.667 0.333 0.250\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nV 0.667 0.333 0.750\nV 0.333 0.667 0.250\nF 0.011 0.650 0.139\nF 0.639 0.650 0.361\nF 0.989 0.350 0.861\nF 0.361 0.350 0.639\nF 0.350 0.361 0.139\nF 0.989 0.639 0.639\nF 0.650 0.639 0.861\nF 0.361 0.011 0.861\nF 0.350 0.989 0.361\nF 0.650 0.011 0.639\nF 0.011 0.361 0.361\nF 0.639 0.989 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCd.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.1), 34.8\u00b0(0.32), 35.3\u00b0(0.27), 39.5\u00b0(1.0), 50.4\u00b0(0.18), 63.4\u00b0(0.16), 65.6\u00b0(0.22), 74.4\u00b0(0.2), 77.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126722", "output": "2.94 2.94 5.15\n90 90 119\nZn 0.333 0.667 0.250\nCd 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InPt2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.18), 26.9\u00b0(0.34), 28.9\u00b0(0.18), 34.0\u00b0(1.0), 37.0\u00b0(0.68), 39.8\u00b0(0.09), 45.2\u00b0(0.57), 47.6\u00b0(0.23), 53.3\u00b0(0.27), 59.9\u00b0(0.1), 60.7\u00b0(0.07), 61.7\u00b0(0.09), 64.7\u00b0(0.34), 72.4\u00b0(0.39), 78.7\u00b0(0.09), 84.3\u00b0(0.15), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71832", "output": "6.64 6.64 6.64\n149 149 42\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nIn 0.000 0.000 0.000\nPt 0.623 0.623 0.000\nPt 0.377 0.377 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuO.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.86), 33.9\u00b0(0.86), 36.3\u00b0(1.0), 43.1\u00b0(0.48), 50.5\u00b0(0.77), 52.7\u00b0(0.42), 53.2\u00b0(0.19), 64.2\u00b0(0.43), 64.6\u00b0(0.2), 71.3\u00b0(0.1), 77.1\u00b0(0.1), 78.2\u00b0(0.08), 81.1\u00b0(0.11), 82.8\u00b0(0.16), 86.9\u00b0(0.14), 88.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161641", "output": "2.64 2.65 3.69\n111 89 90\nRu 0.902 0.076 0.442\nO 0.902 0.365 0.020"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho5BiPd2.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.31), 32.5\u00b0(1.0), 35.3\u00b0(0.29), 36.5\u00b0(0.64), 52.5\u00b0(0.11), 54.5\u00b0(0.14), 57.1\u00b0(0.15), 68.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170177", "output": "7.79 7.79 8.69\n116 116 90\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nHo 0.294 0.794 0.281\nHo 0.706 0.206 0.719\nHo 0.987 0.487 0.281\nHo 0.487 0.294 0.281\nHo 0.206 0.013 0.719\nHo 0.013 0.513 0.719\nHo 0.513 0.706 0.719\nHo 0.794 0.987 0.281\nBi 0.250 0.250 0.500\nBi 0.750 0.750 0.500\nPd 0.638 0.138 0.000\nPd 0.362 0.862 -0.000\nPd 0.862 0.638 0.000\nPd 0.138 0.362 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.4), 28.7\u00b0(0.61), 32.4\u00b0(1.0), 33.0\u00b0(0.54), 34.0\u00b0(0.31), 40.7\u00b0(0.32), 42.2\u00b0(0.24), 47.3\u00b0(0.17), 51.9\u00b0(0.26), 54.0\u00b0(0.23), 55.3\u00b0(0.15), 57.7\u00b0(0.11), 58.9\u00b0(0.2), 59.5\u00b0(0.12), 65.2\u00b0(0.12), 65.7\u00b0(0.12), 71.0\u00b0(0.11), 74.0\u00b0(0.1), 75.7\u00b0(0.11), 84.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14985", "output": "3.84 4.28 5.69\n112 90 90\nDy 0.250 0.860 0.719\nDy 0.750 0.140 0.281\nSi 0.250 0.578 0.155\nSi 0.750 0.422 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2BePt.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.41), 25.5\u00b0(1.0), 32.5\u00b0(0.33), 40.0\u00b0(0.69), 41.6\u00b0(0.28), 46.6\u00b0(0.23), 52.4\u00b0(0.18), 53.9\u00b0(0.25), 57.7\u00b0(0.13), 64.2\u00b0(0.18), 67.8\u00b0(0.16), 72.7\u00b0(0.07), 73.9\u00b0(0.05), 77.4\u00b0(0.06), 81.9\u00b0(0.18), 82.8\u00b0(0.09), 86.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72079", "output": "4.79 4.79 4.79\n131 131 70\nMg 0.000 0.000 0.000\nMg 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2Se.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.63), 27.4\u00b0(0.25), 30.8\u00b0(0.2), 31.5\u00b0(1.0), 39.2\u00b0(0.41), 41.7\u00b0(0.44), 42.3\u00b0(0.18), 47.0\u00b0(0.09), 50.6\u00b0(0.19), 55.3\u00b0(0.13), 56.6\u00b0(0.14), 59.0\u00b0(0.07), 62.8\u00b0(0.15), 66.2\u00b0(0.23), 71.2\u00b0(0.12), 72.7\u00b0(0.17), 76.5\u00b0(0.08), 83.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65104", "output": "3.25 3.25 5.80\n90 90 90\nMg 0.000 0.000 0.459\nBe 0.000 0.000 -0.006\nBe 0.500 0.500 0.211\nSe 0.500 0.500 0.836"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaYO3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.07), 29.2\u00b0(0.2), 29.7\u00b0(1.0), 30.3\u00b0(0.22), 42.6\u00b0(0.21), 44.0\u00b0(0.06), 48.5\u00b0(0.09), 52.2\u00b0(0.18), 53.0\u00b0(0.11), 53.5\u00b0(0.23), 61.7\u00b0(0.12), 70.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173437", "output": "5.90 6.11 8.54\n90 90 90\nLa 0.984 0.450 0.250\nLa 0.484 0.050 0.750\nLa 0.516 0.950 0.250\nLa 0.016 0.550 0.750\nY -0.000 0.000 0.000\nY 0.500 0.500 0.000\nY 0.500 0.500 0.500\nY -0.000 0.000 0.500\nO 0.692 0.194 0.069\nO 0.192 0.306 0.931\nO 0.808 0.694 0.431\nO 0.308 0.806 0.569\nO 0.308 0.806 0.931\nO 0.808 0.694 0.069\nO 0.192 0.306 0.569\nO 0.692 0.194 0.431\nO 0.130 0.060 0.250\nO 0.630 0.440 0.750\nO 0.370 0.560 0.250\nO 0.870 0.940 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb5Au3O2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.06), 20.0\u00b0(0.05), 20.7\u00b0(0.17), 22.2\u00b0(0.1), 23.4\u00b0(0.08), 25.0\u00b0(0.06), 27.2\u00b0(0.09), 27.7\u00b0(0.07), 28.9\u00b0(0.22), 29.5\u00b0(1.0), 30.7\u00b0(0.16), 31.5\u00b0(0.46), 34.9\u00b0(0.12), 39.9\u00b0(0.1), 44.5\u00b0(0.2), 47.8\u00b0(0.11), 51.7\u00b0(0.1), 54.9\u00b0(0.19), 61.4\u00b0(0.05), 65.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59061", "output": "5.68 7.36 14.33\n90 90 90\nRb 0.500 0.172 0.896\nRb 0.500 0.328 0.396\nRb 0.000 0.387 0.735\nRb 0.000 0.613 0.265\nRb 0.000 0.887 0.765\nRb 0.500 0.672 0.604\nRb 0.000 0.500 0.000\nRb 0.000 0.000 0.500\nRb 0.500 0.828 0.104\nRb 0.000 0.113 0.235\nAu 0.500 0.150 0.644\nAu 0.500 0.850 0.356\nAu 0.500 0.650 0.856\nAu 0.500 0.350 0.144\nAu 0.000 0.500 0.500\nAu 0.000 0.000 0.000\nO 0.000 0.677 0.609\nO 0.000 0.177 0.891\nO 0.000 0.823 0.109\nO 0.000 0.323 0.391"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmZnSi.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.26), 32.9\u00b0(1.0), 43.5\u00b0(0.41), 50.7\u00b0(0.11), 55.7\u00b0(0.2), 63.3\u00b0(0.2), 73.2\u00b0(0.27), 80.0\u00b0(0.06), 89.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173031", "output": "4.16 4.16 4.16\n59 90 90\nSm -0.000 -0.000 0.000\nZn 0.500 0.333 0.333\nSi 0.500 0.667 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Al.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.14), 28.8\u00b0(0.12), 35.5\u00b0(1.0), 41.2\u00b0(0.49), 46.3\u00b0(0.06), 59.7\u00b0(0.32), 71.4\u00b0(0.37), 75.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19722", "output": "4.38 4.38 4.38\n90 90 90\nZr 0.000 0.500 0.500\nZr 0.500 0.500 0.000\nZr 0.500 0.000 0.500\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTe2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.23), 28.5\u00b0(0.34), 30.3\u00b0(1.0), 35.3\u00b0(0.99), 36.9\u00b0(0.63), 40.8\u00b0(0.7), 47.1\u00b0(0.06), 50.6\u00b0(0.06), 51.9\u00b0(0.31), 56.2\u00b0(0.34), 56.6\u00b0(0.16), 59.0\u00b0(0.25), 60.6\u00b0(0.06), 66.8\u00b0(0.05), 67.8\u00b0(0.23), 70.6\u00b0(0.25), 72.0\u00b0(0.16), 85.9\u00b0(0.11), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93747", "output": "4.43 4.43 8.75\n90 90 90\nTm 0.750 0.750 0.729\nTm 0.250 0.250 0.271\nTe 0.750 0.250 0.000\nTe 0.250 0.750 0.000\nTe 0.750 0.750 0.372\nTe 0.250 0.250 0.628"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U2IrC2.\nThe XRD pattern shows main peaks at: 33.5\u00b0(1.0), 36.4\u00b0(0.51), 43.5\u00b0(0.09), 44.6\u00b0(0.09), 52.5\u00b0(0.16), 58.0\u00b0(0.16), 63.7\u00b0(0.34), 70.4\u00b0(0.1), 77.4\u00b0(0.06), 87.0\u00b0(0.08), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15702", "output": "3.49 3.49 6.72\n105 105 90\nU 0.354 0.354 0.708\nU 0.646 0.646 0.292\nIr 0.000 0.000 0.000\nC 0.829 0.829 0.659\nC 0.171 0.171 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuPO4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.82), 21.7\u00b0(0.56), 24.1\u00b0(0.44), 29.1\u00b0(0.84), 32.0\u00b0(0.73), 35.1\u00b0(0.55), 36.6\u00b0(0.55), 39.0\u00b0(1.0), 39.6\u00b0(0.29), 46.8\u00b0(0.24), 47.4\u00b0(0.42), 48.7\u00b0(0.3), 49.4\u00b0(0.32), 58.8\u00b0(0.28), 60.2\u00b0(0.21), 66.9\u00b0(0.28), 68.1\u00b0(0.2), 72.7\u00b0(0.14), 74.2\u00b0(0.14), 79.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50726", "output": "4.96 4.96 6.14\n90 90 68\nLi 0.500 0.500 0.000\nLi 0.500 0.500 0.500\nCu 0.198 0.198 0.250\nCu 0.802 0.802 0.750\nP 0.140 0.140 0.750\nP 0.860 0.860 0.250\nO 0.197 0.749 0.250\nO 0.251 0.803 0.750\nO 0.254 0.254 0.549\nO 0.254 0.254 0.951\nO 0.746 0.746 0.049\nO 0.746 0.746 0.451\nO 0.749 0.197 0.250\nO 0.803 0.251 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2RuOs.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.06), 32.4\u00b0(0.05), 39.9\u00b0(1.0), 46.2\u00b0(0.31), 46.9\u00b0(0.16), 67.3\u00b0(0.1), 67.9\u00b0(0.2), 81.2\u00b0(0.23), 82.3\u00b0(0.12), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188371", "output": "3.87 3.93 3.93\n90 90 90\nRu 0.500 -0.000 0.500\nMo 0.000 -0.000 -0.000\nMo 0.000 0.500 0.500\nOs 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Co2N4.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.15), 30.0\u00b0(0.66), 31.6\u00b0(1.0), 32.6\u00b0(0.13), 34.7\u00b0(0.39), 37.6\u00b0(0.2), 42.1\u00b0(0.53), 42.6\u00b0(0.3), 46.1\u00b0(0.21), 48.4\u00b0(0.1), 52.2\u00b0(0.11), 58.1\u00b0(0.07), 62.5\u00b0(0.08), 67.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145756", "output": "7.02 8.57 5.51\n90 93 127\nSr 0.248 0.989 0.053\nSr 0.752 0.740 0.447\nSr 0.752 0.011 0.947\nSr 0.248 0.260 0.553\nSr -0.000 0.594 0.750\nSr 0.000 0.406 0.250\nCo 0.578 0.416 0.072\nCo 0.422 0.838 0.428\nCo 0.578 0.162 0.572\nCo 0.422 0.584 0.928\nN 0.349 0.734 0.103\nN 0.249 0.938 0.530\nN 0.751 0.689 0.970\nN 0.751 0.062 0.470\nN 0.249 0.311 0.030\nN 0.651 0.266 0.897\nN 0.349 0.615 0.603\nN 0.651 0.385 0.397"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNaO2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(1.0), 32.8\u00b0(0.75), 33.9\u00b0(0.24), 37.4\u00b0(0.25), 38.4\u00b0(0.46), 44.3\u00b0(0.27), 51.3\u00b0(0.11), 52.2\u00b0(0.14), 54.7\u00b0(0.34), 55.5\u00b0(0.17), 60.0\u00b0(0.06), 64.5\u00b0(0.11), 66.0\u00b0(0.29), 68.8\u00b0(0.16), 73.6\u00b0(0.07), 79.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92248", "output": "5.84 5.84 5.84\n132 132 69\nYb 0.000 0.000 0.000\nYb 0.750 0.250 0.500\nNa 0.500 0.500 0.000\nNa 0.250 0.750 0.500\nO 0.233 0.233 -0.000\nO 0.517 0.017 0.500\nO 0.767 0.767 0.000\nO 0.983 0.483 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Ta.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 37.0\u00b0(0.32), 39.0\u00b0(0.15), 53.4\u00b0(0.12), 54.9\u00b0(0.21), 63.9\u00b0(0.29), 66.5\u00b0(0.13), 68.0\u00b0(0.11), 87.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37481", "output": "5.76 5.76 5.76\n130 130 73\nYb 0.750 0.250 0.500\nYb 0.250 0.750 0.500\nYb 0.500 0.500 0.000\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeRh.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.6), 24.2\u00b0(1.0), 30.9\u00b0(0.69), 35.5\u00b0(0.78), 36.0\u00b0(0.21), 36.5\u00b0(0.31), 39.6\u00b0(0.54), 45.7\u00b0(0.2), 47.8\u00b0(0.59), 48.5\u00b0(0.24), 49.5\u00b0(0.08), 56.2\u00b0(0.25), 59.9\u00b0(0.14), 61.6\u00b0(0.08), 68.9\u00b0(0.18), 69.8\u00b0(0.09), 71.1\u00b0(0.11), 75.7\u00b0(0.15), 79.5\u00b0(0.16), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115629", "output": "3.97 5.31 2.89\n90 90 111\nCa 0.082 0.425 0.000\nBe 0.369 0.000 0.000\nRh -0.211 -0.160 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PCl.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 30.7\u00b0(0.57), 38.9\u00b0(0.41), 40.9\u00b0(0.74), 47.6\u00b0(0.12), 52.0\u00b0(0.68), 57.7\u00b0(0.12), 63.9\u00b0(0.05), 68.9\u00b0(0.06), 74.5\u00b0(0.11), 78.7\u00b0(0.19), 82.7\u00b0(0.17), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118134", "output": "4.41 4.41 2.92\n90 90 120\nP 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3Ge.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.26), 43.8\u00b0(1.0), 58.9\u00b0(0.12), 68.3\u00b0(0.15), 84.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100006", "output": "2.75 2.75 8.33\n90 90 120\nCu 0.333 0.667 0.500\nCu 0.000 0.000 0.740\nCu 0.000 0.000 0.260\nGe 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2GdNbO6.\nThe XRD pattern shows main peaks at: 29.4\u00b0(1.0), 42.1\u00b0(0.32), 52.2\u00b0(0.43), 61.1\u00b0(0.2), 69.2\u00b0(0.18), 77.0\u00b0(0.07), 84.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150694", "output": "6.07 6.07 6.07\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nGd 0.500 0.500 0.500\nNb 0.000 0.000 0.000\nO 0.236 0.764 0.236\nO 0.764 0.236 0.764\nO 0.764 0.236 0.236\nO 0.236 0.764 0.764\nO 0.764 0.764 0.236\nO 0.236 0.236 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2CdSe3S.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.08), 23.5\u00b0(0.68), 27.6\u00b0(0.84), 28.9\u00b0(0.36), 33.5\u00b0(0.54), 41.3\u00b0(0.08), 43.9\u00b0(0.66), 48.1\u00b0(1.0), 70.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178566", "output": "7.57 7.57 7.57\n90 60 120\nCr 0.748 0.370 0.882\nCr 0.252 0.370 0.379\nCr 0.258 0.882 0.375\nCr 0.742 0.367 0.375\nCd 0.500 0.743 0.757\nCd -0.000 0.019 0.981\nSe 0.725 0.588 0.138\nSe 0.275 0.137 0.138\nSe 0.217 0.606 0.177\nSe 0.783 0.606 0.611\nSe 0.778 0.165 0.613\nSe 0.222 0.609 0.613\nS 0.287 0.144 0.569\nS 0.713 0.144 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2RhW.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.05), 27.8\u00b0(1.0), 43.2\u00b0(0.67), 43.7\u00b0(0.3), 47.4\u00b0(0.13), 51.7\u00b0(0.18), 59.7\u00b0(0.22), 66.4\u00b0(0.08), 70.0\u00b0(0.15), 72.8\u00b0(0.14), 76.2\u00b0(0.06), 85.3\u00b0(0.1), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70586", "output": "4.58 4.58 4.58\n134 134 66\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nRh 0.500 0.500 0.000\nW 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCo.\nThe XRD pattern shows main peaks at: 41.1\u00b0(1.0), 59.6\u00b0(0.17), 75.0\u00b0(0.33), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20435", "output": "3.10 3.10 3.10\n90 90 90\nSc 0.500 0.500 0.500\nCo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Si.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.71), 41.2\u00b0(1.0), 44.5\u00b0(0.15), 46.3\u00b0(0.35), 51.2\u00b0(0.13), 53.8\u00b0(0.18), 66.2\u00b0(0.09), 67.5\u00b0(0.1), 71.5\u00b0(0.18), 82.3\u00b0(0.25), 89.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70254", "output": "4.52 4.52 4.52\n128 128 75\nNa 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SbPd.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 44.4\u00b0(0.18), 55.1\u00b0(0.37), 64.6\u00b0(0.12), 73.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181253", "output": "5.77 5.77 5.77\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSb -0.000 0.000 -0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH4C4O4.\nThe XRD pattern shows main peaks at: 12.2\u00b0(1.0), 23.5\u00b0(0.27), 24.7\u00b0(0.25), 28.8\u00b0(0.25), 29.8\u00b0(0.38), 31.7\u00b0(0.28), 33.2\u00b0(0.09), 37.0\u00b0(0.06), 38.9\u00b0(0.11), 41.8\u00b0(0.2), 45.5\u00b0(0.07), 46.1\u00b0(0.07), 47.4\u00b0(0.07), 51.2\u00b0(0.08), 53.1\u00b0(0.07), 54.6\u00b0(0.06), 58.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112029", "output": "3.46 4.49 7.28\n93 89 107\nZn 0.360 0.851 0.272\nH 0.575 0.047 0.678\nH 0.062 0.089 0.754\nH 0.658 0.613 0.789\nH 0.145 0.655 0.865\nC 0.029 0.329 0.515\nC 0.868 0.221 0.702\nC 0.851 0.481 0.842\nC 0.690 0.373 0.028\nO 0.959 0.124 0.379\nO 0.235 0.612 0.503\nO 0.761 0.578 0.164\nO 0.485 0.090 0.041"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2TcRh.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.18), 41.3\u00b0(1.0), 59.8\u00b0(0.16), 67.7\u00b0(0.06), 75.3\u00b0(0.29), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39652", "output": "4.37 4.37 4.37\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nTc 0.750 0.750 0.750\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsOsS.\nThe XRD pattern shows main peaks at: 23.2\u00b0(1.0), 29.9\u00b0(0.38), 31.9\u00b0(0.36), 35.0\u00b0(0.17), 36.0\u00b0(0.06), 40.7\u00b0(0.15), 43.7\u00b0(0.12), 44.2\u00b0(0.23), 47.5\u00b0(0.43), 47.9\u00b0(0.28), 49.2\u00b0(0.22), 49.9\u00b0(0.07), 51.3\u00b0(0.07), 53.2\u00b0(0.22), 53.8\u00b0(0.08), 57.5\u00b0(0.16), 73.9\u00b0(0.11), 77.6\u00b0(0.08), 83.0\u00b0(0.1), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117363", "output": "5.98 6.02 6.06\n68 90 90\nAs 0.871 0.648 0.625\nAs 0.129 0.352 0.375\nAs 0.371 0.352 0.875\nAs 0.629 0.648 0.125\nOs 0.495 0.783 0.704\nOs 0.505 0.217 0.296\nOs 0.995 0.217 0.796\nOs 0.005 0.783 0.204\nS 0.128 0.844 0.815\nS 0.872 0.156 0.185\nS 0.628 0.156 0.685\nS 0.372 0.844 0.315"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoAsS.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.41), 22.4\u00b0(0.29), 27.9\u00b0(0.34), 31.8\u00b0(0.76), 35.0\u00b0(0.32), 35.7\u00b0(1.0), 36.3\u00b0(0.38), 38.7\u00b0(0.54), 39.5\u00b0(0.61), 39.9\u00b0(0.42), 44.6\u00b0(0.34), 45.6\u00b0(0.36), 53.7\u00b0(0.59), 54.2\u00b0(0.23), 55.0\u00b0(0.5), 55.8\u00b0(0.12), 59.2\u00b0(0.32), 61.2\u00b0(0.31), 77.3\u00b0(0.14), 89.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86422", "output": "5.60 5.64 5.64\n90 92 90\nCo 0.500 0.500 0.000\nCo -0.000 0.500 0.500\nCo 0.000 0.000 0.000\nCo 0.500 0.000 0.500\nAs 0.377 0.124 0.873\nAs 0.623 0.876 0.127\nAs 0.377 0.376 0.373\nAs 0.623 0.624 0.627\nS 0.873 0.381 0.115\nS 0.127 0.619 0.885\nS 0.127 0.881 0.385\nS 0.873 0.119 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFe4Pb.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.38), 25.9\u00b0(0.44), 36.9\u00b0(0.37), 43.6\u00b0(1.0), 45.7\u00b0(0.27), 58.4\u00b0(0.1), 60.1\u00b0(0.17), 66.5\u00b0(0.13), 71.2\u00b0(0.3), 78.6\u00b0(0.18), 83.0\u00b0(0.08), 84.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74280", "output": "4.87 4.87 4.87\n60 60 60\nBe 0.000 0.000 0.000\nFe 0.373 0.373 0.373\nFe 0.373 0.880 0.373\nFe 0.373 0.373 0.880\nFe 0.880 0.373 0.373\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4SmB3O10.\nThe XRD pattern shows main peaks at: 11.0\u00b0(0.49), 12.4\u00b0(1.0), 20.0\u00b0(0.65), 24.9\u00b0(0.5), 26.3\u00b0(0.16), 27.7\u00b0(0.18), 30.0\u00b0(0.7), 30.3\u00b0(0.92), 31.6\u00b0(0.45), 32.5\u00b0(0.36), 33.4\u00b0(0.22), 34.2\u00b0(0.21), 38.2\u00b0(0.16), 39.0\u00b0(0.18), 40.9\u00b0(0.25), 43.8\u00b0(0.27), 48.0\u00b0(0.28), 49.3\u00b0(0.19), 49.9\u00b0(0.22), 51.4\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9787", "output": "3.58 8.13 9.01\n63 84 78\nCa 0.670 0.529 0.226\nCa 0.341 0.084 0.365\nCa 0.341 0.449 0.635\nCa 0.670 0.755 0.774\nSm 0.000 0.000 0.000\nB 0.914 0.758 0.389\nB 0.297 0.377 -0.000\nB 0.914 0.147 0.611\nO 0.917 0.948 0.287\nO 0.917 0.235 0.713\nO 0.247 0.538 0.850\nO 0.718 0.701 0.538\nO 0.112 0.967 0.657\nO 0.112 0.624 0.343\nO 0.247 0.388 0.150\nO 0.397 0.203 0.000\nO 0.580 0.823 0.000\nO 0.718 0.239 0.462"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCeO4.\nThe XRD pattern shows main peaks at: 28.4\u00b0(1.0), 33.0\u00b0(0.21), 47.1\u00b0(0.4), 55.7\u00b0(0.15), 56.1\u00b0(0.32), 58.7\u00b0(0.09), 69.2\u00b0(0.05), 76.0\u00b0(0.13), 78.7\u00b0(0.06), 87.4\u00b0(0.06), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105984", "output": "3.84 3.84 5.49\n90 90 90\nTb 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nO 0.500 0.000 0.747\nO 0.000 0.500 0.253\nO 0.500 0.000 0.253\nO 0.000 0.500 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SbO3.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 22.7\u00b0(0.97), 26.9\u00b0(0.2), 32.8\u00b0(0.57), 34.9\u00b0(0.16), 35.5\u00b0(0.37), 37.3\u00b0(0.1), 42.3\u00b0(0.22), 44.6\u00b0(0.33), 46.5\u00b0(0.37), 50.8\u00b0(0.08), 52.1\u00b0(0.07), 54.5\u00b0(0.28), 55.3\u00b0(0.09), 57.4\u00b0(0.08), 59.5\u00b0(0.1), 60.6\u00b0(0.13), 64.7\u00b0(0.19), 72.0\u00b0(0.11), 73.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180147", "output": "5.27 5.27 3.32\n90 90 47\nLi 0.655 0.655 0.001\nLi 0.345 0.345 0.999\nSb 0.000 0.000 0.500\nO 0.144 0.144 0.001\nO 0.856 0.856 0.999\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaW3.\nThe XRD pattern shows main peaks at: 39.7\u00b0(1.0), 57.4\u00b0(0.17), 72.0\u00b0(0.32), 85.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127693", "output": "3.21 4.54 4.54\n90 90 90\nTa 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Nb2Cu3O10.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.36), 17.9\u00b0(1.0), 18.8\u00b0(0.38), 20.4\u00b0(0.26), 23.6\u00b0(0.36), 30.6\u00b0(0.19), 31.1\u00b0(0.2), 32.6\u00b0(0.13), 35.1\u00b0(0.07), 36.1\u00b0(0.94), 39.6\u00b0(0.11), 42.4\u00b0(0.08), 44.2\u00b0(0.47), 45.1\u00b0(0.46), 48.4\u00b0(0.07), 58.0\u00b0(0.17), 58.7\u00b0(0.19), 59.3\u00b0(0.17), 64.8\u00b0(0.12), 65.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50096", "output": "5.24 5.74 7.68\n100 105 106\nLi 0.228 0.860 0.370\nLi 0.407 0.340 0.808\nLi 0.500 0.500 0.500\nLi 0.593 0.660 0.192\nLi 0.772 0.140 0.630\nNb 0.109 0.729 0.700\nNb 0.891 0.271 0.300\nCu 0.701 0.877 0.901\nCu 0.299 0.123 0.099\nCu -0.000 0.500 0.000\nO 0.664 0.350 0.067\nO 0.073 0.039 0.824\nO 0.336 0.650 0.933\nO 0.140 0.345 0.556\nO 0.222 0.521 0.250\nO 0.457 0.872 0.649\nO 0.543 0.128 0.351\nO 0.778 0.479 0.750\nO 0.860 0.655 0.444\nO 0.927 0.961 0.176"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoNiO3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.16), 24.3\u00b0(0.12), 26.5\u00b0(0.31), 32.1\u00b0(0.17), 34.0\u00b0(1.0), 34.7\u00b0(0.28), 40.4\u00b0(0.06), 42.8\u00b0(0.1), 44.1\u00b0(0.11), 48.0\u00b0(0.15), 49.7\u00b0(0.39), 53.9\u00b0(0.21), 60.5\u00b0(0.06), 61.8\u00b0(0.23), 65.7\u00b0(0.11), 76.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23188", "output": "5.17 5.57 8.97\n90 125 90\nHo 0.229 0.579 0.750\nHo 0.771 0.079 0.750\nHo 0.771 0.421 0.250\nHo 0.229 0.921 0.250\nNi 0.000 0.500 0.000\nNi -0.000 0.000 0.500\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.000\nO 0.646 0.030 0.250\nO 0.354 0.530 0.250\nO 0.742 0.697 0.050\nO 0.258 0.197 0.450\nO 0.258 0.303 0.950\nO 0.858 0.197 0.050\nO 0.142 0.803 0.950\nO 0.858 0.303 0.550\nO 0.646 0.470 0.750\nO 0.142 0.697 0.450\nO 0.742 0.803 0.550\nO 0.354 0.970 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCoAs.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.13), 26.9\u00b0(0.17), 37.5\u00b0(1.0), 38.0\u00b0(0.14), 39.5\u00b0(0.93), 40.2\u00b0(0.33), 45.0\u00b0(0.29), 47.3\u00b0(0.09), 48.7\u00b0(0.29), 50.3\u00b0(0.08), 50.7\u00b0(0.08), 58.8\u00b0(0.13), 65.0\u00b0(0.15), 68.5\u00b0(0.13), 73.8\u00b0(0.14), 77.2\u00b0(0.09), 79.4\u00b0(0.1), 83.6\u00b0(0.09), 84.8\u00b0(0.11), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144600", "output": "3.74 6.30 7.20\n90 90 90\nTa 0.250 0.521 0.168\nTa 0.750 0.479 0.832\nTa 0.750 0.979 0.668\nTa 0.250 0.021 0.332\nCo 0.250 0.660 0.570\nCo 0.750 0.340 0.430\nCo 0.750 0.840 0.070\nCo 0.250 0.160 0.930\nAs 0.250 0.786 0.880\nAs 0.750 0.214 0.120\nAs 0.750 0.714 0.380\nAs 0.250 0.286 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6FeO4F2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.85), 19.3\u00b0(0.88), 19.6\u00b0(0.98), 20.2\u00b0(0.39), 22.0\u00b0(0.55), 22.7\u00b0(1.0), 32.0\u00b0(0.23), 33.0\u00b0(0.15), 36.4\u00b0(0.65), 38.2\u00b0(0.86), 41.0\u00b0(0.09), 45.0\u00b0(0.13), 48.1\u00b0(0.1), 49.4\u00b0(0.16), 51.1\u00b0(0.2), 52.3\u00b0(0.19), 53.3\u00b0(0.3), 55.2\u00b0(0.25), 57.3\u00b0(0.15), 62.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43733", "output": "5.43 5.45 5.61\n61 63 62\nLi 0.721 0.493 0.071\nLi 0.492 0.090 0.750\nLi 0.915 0.301 0.520\nLi 0.085 0.699 0.480\nLi 0.508 0.910 0.250\nLi 0.279 0.507 0.929\nFe 0.000 0.000 0.000\nO 0.348 0.792 0.084\nO 0.902 0.657 0.205\nO 0.098 0.343 0.795\nO 0.652 0.208 0.916\nF 0.771 0.117 0.400\nF 0.229 0.883 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MnN2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.16), 28.6\u00b0(0.29), 29.2\u00b0(0.36), 29.7\u00b0(0.57), 32.3\u00b0(1.0), 33.4\u00b0(0.79), 34.7\u00b0(0.48), 38.5\u00b0(0.14), 40.1\u00b0(0.31), 43.4\u00b0(0.08), 44.9\u00b0(0.21), 47.1\u00b0(0.1), 48.9\u00b0(0.11), 51.9\u00b0(0.1), 53.1\u00b0(0.26), 57.4\u00b0(0.09), 59.0\u00b0(0.17), 60.5\u00b0(0.07), 70.1\u00b0(0.08), 84.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147373", "output": "6.31 11.41 12.24\n90 90 25\nSr 0.000 0.444 0.860\nSr -0.000 0.556 0.140\nSr -0.000 0.056 0.360\nSr 0.000 0.944 0.640\nSr -0.000 0.142 0.928\nSr 0.000 0.858 0.072\nSr 0.000 0.358 0.428\nSr -0.000 0.642 0.572\nMn 0.000 0.766 0.833\nMn -0.000 0.234 0.167\nMn -0.000 0.734 0.333\nMn 0.000 0.266 0.667\nN -0.000 0.416 0.638\nN 0.000 0.584 0.362\nN 0.000 0.084 0.138\nN -0.000 0.916 0.862\nN 0.000 0.156 0.568\nN -0.000 0.844 0.432\nN -0.000 0.344 0.068\nN 0.000 0.656 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3AuN.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 25.9\u00b0(0.39), 37.0\u00b0(0.43), 41.6\u00b0(0.53), 45.8\u00b0(0.18), 53.4\u00b0(0.27), 56.9\u00b0(0.25), 60.3\u00b0(0.08), 66.7\u00b0(0.1), 69.8\u00b0(0.11), 72.9\u00b0(0.1), 81.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51433", "output": "4.86 4.86 4.86\n90 90 90\nV 0.000 0.500 0.500\nV 0.500 0.000 0.500\nV 0.500 0.500 0.000\nAu 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd3S.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.23), 27.9\u00b0(0.38), 34.8\u00b0(1.0), 36.2\u00b0(0.52), 37.0\u00b0(0.91), 40.0\u00b0(0.55), 41.3\u00b0(0.26), 42.5\u00b0(0.82), 43.8\u00b0(0.91), 52.4\u00b0(0.26), 54.9\u00b0(0.17), 57.6\u00b0(0.29), 59.7\u00b0(0.28), 60.7\u00b0(0.24), 71.1\u00b0(0.31), 72.1\u00b0(0.27), 72.4\u00b0(0.18), 76.7\u00b0(0.17), 81.6\u00b0(0.15), 84.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25034", "output": "4.60 4.60 6.40\n90 90 108\nPd 0.147 0.538 0.750\nPd 0.536 0.150 0.750\nPd 0.999 0.001 0.000\nPd 0.999 0.001 0.500\nPd 0.462 0.853 0.250\nPd 0.850 0.464 0.250\nS 0.309 0.312 0.250\nS 0.688 0.691 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Tl3Sn3.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 37.0\u00b0(0.18), 37.7\u00b0(0.17), 38.1\u00b0(0.17), 53.9\u00b0(0.13), 54.7\u00b0(0.12), 64.8\u00b0(0.15), 65.3\u00b0(0.14), 67.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176558", "output": "4.72 4.77 9.71\n90 90 90\nCe 0.000 -0.000 0.008\nCe -0.000 0.000 0.492\nTl 0.500 -0.000 0.750\nTl 0.000 0.500 0.250\nTl 0.000 0.500 0.750\nSn 0.500 0.500 0.002\nSn 0.500 0.500 0.498\nSn 0.500 -0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sc.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 38.1\u00b0(0.18), 47.1\u00b0(0.38), 54.9\u00b0(0.11), 62.1\u00b0(0.15), 75.2\u00b0(0.16), 87.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39265", "output": "6.69 6.69 6.69\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK 0.250 0.250 0.250\nSc 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMgSn.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.11), 19.0\u00b0(0.15), 23.4\u00b0(0.21), 27.1\u00b0(0.24), 30.3\u00b0(0.6), 33.3\u00b0(1.0), 36.1\u00b0(0.17), 38.6\u00b0(0.24), 41.1\u00b0(0.34), 47.8\u00b0(0.22), 49.9\u00b0(0.16), 53.9\u00b0(0.3), 57.7\u00b0(0.11), 63.1\u00b0(0.1), 64.8\u00b0(0.33), 66.5\u00b0(0.14), 74.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56301", "output": "7.61 7.61 4.66\n90 90 119\nYb 0.428 0.428 0.500\nYb -0.000 0.572 0.500\nYb 0.572 -0.000 0.500\nMg 0.249 -0.000 0.000\nMg 0.751 0.751 0.000\nMg -0.000 0.249 0.000\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nSn 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WCl3O.\nThe XRD pattern shows main peaks at: 11.7\u00b0(1.0), 16.5\u00b0(0.07), 18.5\u00b0(0.51), 25.0\u00b0(0.68), 26.3\u00b0(0.14), 30.0\u00b0(0.22), 33.4\u00b0(0.36), 34.4\u00b0(0.15), 35.5\u00b0(0.2), 42.1\u00b0(0.32), 43.0\u00b0(0.25), 44.7\u00b0(0.13), 48.1\u00b0(0.11), 48.7\u00b0(0.25), 57.7\u00b0(0.07), 59.8\u00b0(0.11), 60.4\u00b0(0.18), 61.0\u00b0(0.08), 66.4\u00b0(0.11), 81.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155053", "output": "10.74 10.74 3.78\n90 90 90\nW 0.601 0.399 0.500\nW 0.899 0.899 0.000\nW 0.101 0.101 0.000\nW 0.399 0.601 0.500\nCl 0.897 0.683 0.000\nCl 0.103 0.317 0.000\nCl 0.183 0.603 0.500\nCl 0.126 0.874 0.000\nCl 0.397 0.817 0.500\nCl 0.683 0.897 0.000\nCl 0.317 0.103 0.000\nCl 0.374 0.374 0.500\nCl 0.626 0.626 0.500\nCl 0.874 0.126 0.000\nCl 0.603 0.183 0.500\nCl 0.817 0.397 0.500\nO 0.092 0.092 0.500\nO 0.908 0.908 0.500\nO 0.408 0.592 0.000\nO 0.592 0.408 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La7Ir3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.43), 27.4\u00b0(0.12), 29.2\u00b0(0.51), 30.0\u00b0(1.0), 32.6\u00b0(0.2), 33.3\u00b0(0.91), 34.2\u00b0(0.9), 35.1\u00b0(0.86), 38.6\u00b0(0.3), 39.2\u00b0(0.21), 41.3\u00b0(0.17), 43.1\u00b0(0.18), 46.8\u00b0(0.35), 49.2\u00b0(0.22), 52.3\u00b0(0.39), 53.1\u00b0(0.17), 53.6\u00b0(0.26), 56.5\u00b0(0.14), 59.4\u00b0(0.16), 68.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154780", "output": "10.23 10.23 6.51\n90 90 119\nLa 0.251 0.126 0.261\nLa 0.538 0.076 0.564\nLa 0.462 0.538 0.064\nLa 0.076 0.538 0.064\nLa 0.462 0.924 0.064\nLa 0.126 0.874 0.761\nLa 0.749 0.874 0.761\nLa 0.126 0.251 0.761\nLa 0.874 0.126 0.261\nLa 0.538 0.462 0.564\nLa 0.874 0.749 0.261\nLa 0.333 0.667 0.530\nLa 0.667 0.333 0.030\nLa 0.924 0.462 0.564\nIr 0.813 0.187 0.808\nIr 0.375 0.187 0.808\nIr 0.813 0.625 0.808\nIr 0.187 0.813 0.308\nIr 0.625 0.813 0.308\nIr 0.187 0.375 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrFe2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.13), 34.1\u00b0(0.67), 40.2\u00b0(1.0), 42.1\u00b0(0.17), 61.1\u00b0(0.25), 65.2\u00b0(0.32), 71.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14522", "output": "5.26 5.26 5.26\n60 60 60\nPr 0.875 0.875 0.875\nPr 0.125 0.125 0.125\nFe 0.500 0.500 0.500\nFe 0.500 0.500 0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr6Ga2Fe.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 37.7\u00b0(0.64), 39.9\u00b0(0.34), 44.5\u00b0(0.25), 54.6\u00b0(0.13), 56.1\u00b0(0.13), 66.3\u00b0(0.26), 69.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90041", "output": "3.36 7.82 7.82\n120 90 90\nZr 0.000 0.248 0.000\nZr 0.000 0.752 0.752\nZr 0.000 1.000 0.248\nZr 0.500 0.596 -0.000\nZr 0.500 0.404 0.404\nZr 0.500 -0.000 0.596\nGa 0.000 0.333 0.667\nGa 0.000 0.667 0.333\nFe 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4NCl.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.18), 27.2\u00b0(0.43), 28.8\u00b0(0.16), 29.9\u00b0(1.0), 33.9\u00b0(0.33), 36.7\u00b0(0.23), 43.3\u00b0(0.15), 47.0\u00b0(0.25), 50.4\u00b0(0.38), 55.2\u00b0(0.12), 56.2\u00b0(0.06), 58.2\u00b0(0.21), 59.7\u00b0(0.1), 78.8\u00b0(0.13), 81.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136356", "output": "6.88 6.88 6.88\n30 30 30\nLi 0.903 0.903 0.903\nLi 0.097 0.097 0.097\nLi 0.655 0.655 0.655\nLi 0.345 0.345 0.345\nN 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmTmTl2.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.9\u00b0(0.18), 59.6\u00b0(0.4), 70.0\u00b0(0.13), 79.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104870", "output": "5.38 5.38 5.38\n60 60 60\nPm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nTl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B3N.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.27), 31.8\u00b0(1.0), 34.2\u00b0(0.19), 35.5\u00b0(0.88), 36.4\u00b0(0.09), 38.3\u00b0(0.22), 46.0\u00b0(0.14), 57.1\u00b0(0.07), 59.8\u00b0(0.12), 61.4\u00b0(0.06), 62.9\u00b0(0.09), 67.3\u00b0(0.08), 73.5\u00b0(0.07), 78.0\u00b0(0.07), 78.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135777", "output": "3.03 4.19 6.13\n150 123 63\nB 0.961 0.995 0.960\nB 0.709 0.309 0.335\nB 0.329 0.923 0.235\nN 0.620 0.529 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCo2N2.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.06), 34.2\u00b0(1.0), 42.9\u00b0(0.39), 44.0\u00b0(0.12), 54.9\u00b0(0.32), 63.3\u00b0(0.05), 66.4\u00b0(0.13), 69.0\u00b0(0.13), 72.1\u00b0(0.09), 73.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106386", "output": "3.34 3.34 6.17\n90 90 119\nSr 0.000 0.000 0.500\nCo 0.667 0.333 0.120\nCo 0.333 0.667 0.880\nN 0.667 0.333 0.803\nN 0.333 0.667 0.197"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiRh3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.09), 32.9\u00b0(0.07), 40.6\u00b0(1.0), 47.3\u00b0(0.51), 69.1\u00b0(0.32), 83.4\u00b0(0.36), 88.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126607", "output": "3.84 3.84 3.84\n90 90 90\nTi 0.000 0.500 0.000\nRh 0.000 0.000 0.500\nRh 0.500 0.500 0.500\nRh 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiNF.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.93), 27.4\u00b0(1.0), 33.1\u00b0(0.28), 40.4\u00b0(0.35), 43.1\u00b0(0.82), 45.9\u00b0(0.36), 48.7\u00b0(0.07), 57.8\u00b0(0.09), 60.3\u00b0(0.14), 61.6\u00b0(0.27), 64.8\u00b0(0.46), 67.5\u00b0(0.12), 79.0\u00b0(0.11), 83.0\u00b0(0.07), 88.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176075", "output": "3.07 3.95 5.76\n90 90 90\nTi -0.000 0.500 0.142\nTi 0.500 0.000 0.858\nN -0.000 -0.000 0.082\nN 0.500 0.500 0.918\nF 0.500 0.500 0.375\nF 0.000 0.000 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrDyC4.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 28.0\u00b0(0.37), 33.5\u00b0(0.52), 44.2\u00b0(0.38), 48.2\u00b0(0.18), 49.2\u00b0(0.31), 56.3\u00b0(0.31), 56.6\u00b0(0.19), 68.6\u00b0(0.09), 70.5\u00b0(0.06), 71.3\u00b0(0.2), 77.5\u00b0(0.08), 78.6\u00b0(0.06), 79.4\u00b0(0.08), 80.4\u00b0(0.07), 87.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100809", "output": "3.78 3.78 6.37\n90 90 90\nPr 0.000 0.000 0.000\nDy 0.500 0.500 0.500\nC 0.000 0.000 0.601\nC 0.500 0.500 0.102\nC 0.500 0.500 0.898\nC 0.000 0.000 0.399"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDyGe.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.26), 21.0\u00b0(0.44), 25.3\u00b0(0.39), 29.3\u00b0(0.41), 33.1\u00b0(0.88), 36.3\u00b0(1.0), 39.2\u00b0(0.2), 42.7\u00b0(0.25), 44.8\u00b0(0.3), 50.3\u00b0(0.14), 52.0\u00b0(0.1), 52.7\u00b0(0.16), 54.3\u00b0(0.25), 58.9\u00b0(0.35), 59.3\u00b0(0.13), 63.5\u00b0(0.11), 71.1\u00b0(0.16), 71.5\u00b0(0.23), 74.0\u00b0(0.14), 82.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90275", "output": "4.24 7.03 7.03\n119 90 90\nLi 0.500 0.233 0.000\nLi 0.500 0.767 0.767\nLi 0.500 1.000 0.233\nDy 0.000 0.577 0.000\nDy 0.000 0.423 0.423\nDy 0.000 1.000 0.577\nGe 0.000 -0.000 0.000\nGe 0.500 0.333 0.667\nGe 0.500 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3O2F5.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 14.1\u00b0(0.29), 15.4\u00b0(0.21), 18.9\u00b0(0.18), 28.5\u00b0(0.29), 31.1\u00b0(0.11), 36.5\u00b0(0.06), 38.6\u00b0(0.34), 52.1\u00b0(0.07), 55.9\u00b0(0.18), 58.5\u00b0(0.05), 66.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48320", "output": "6.31 7.02 8.38\n114 112 90\nMn 0.110 0.109 0.216\nMn 0.502 0.001 0.500\nMn 0.002 0.001 0.500\nMn 0.502 0.501 0.500\nMn 0.002 0.501 0.500\nMn 0.894 0.893 0.783\nO 0.979 0.201 0.399\nO 0.424 0.201 0.399\nO 0.025 0.801 0.600\nO 0.580 0.801 0.600\nF 0.855 0.554 0.705\nF 0.197 0.001 1.000\nF 0.807 0.001 -0.000\nF 0.149 0.448 0.294\nF 0.855 0.153 0.705\nF 0.333 0.119 0.661\nF 0.672 0.458 0.339\nF 0.672 0.883 0.339\nF 0.333 0.544 0.661\nF 0.149 0.849 0.294"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNbS4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.94), 30.9\u00b0(0.1), 34.7\u00b0(1.0), 43.9\u00b0(0.3), 44.6\u00b0(0.1), 54.7\u00b0(0.1), 55.4\u00b0(0.18), 56.7\u00b0(0.15), 57.5\u00b0(0.1), 63.5\u00b0(0.06), 66.4\u00b0(0.09), 83.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179649", "output": "6.77 6.77 5.72\n115 115 28\nMn -0.000 -0.000 -0.000\nNb 0.500 0.500 0.500\nS 0.872 0.872 0.188\nS 0.622 0.622 0.274\nS 0.378 0.378 0.726\nS 0.128 0.128 0.812"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGe4Te.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.27), 22.2\u00b0(0.24), 31.6\u00b0(0.21), 37.3\u00b0(1.0), 39.0\u00b0(0.5), 45.3\u00b0(0.07), 49.7\u00b0(0.08), 51.0\u00b0(0.07), 56.3\u00b0(0.08), 60.1\u00b0(0.34), 66.0\u00b0(0.25), 78.4\u00b0(0.1), 79.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65233", "output": "5.66 5.66 5.66\n60 60 60\nBe 0.000 0.000 0.000\nGe 0.118 0.627 0.627\nGe 0.627 0.627 0.627\nGe 0.627 0.118 0.627\nGe 0.627 0.627 0.118\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce5NiPb3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.13), 27.4\u00b0(0.21), 31.7\u00b0(1.0), 32.5\u00b0(0.57), 33.3\u00b0(0.91), 40.2\u00b0(0.12), 41.7\u00b0(0.24), 47.2\u00b0(0.2), 51.2\u00b0(0.28), 55.5\u00b0(0.1), 56.5\u00b0(0.11), 63.0\u00b0(0.2), 66.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163647", "output": "9.55 9.55 6.51\n90 90 120\nCe 0.243 0.243 0.750\nCe 0.757 0.757 0.250\nCe 0.243 0.000 0.250\nCe 0.757 -0.000 0.750\nCe 0.333 0.667 0.500\nCe 0.667 0.333 0.500\nCe 0.000 0.243 0.250\nCe -0.000 0.757 0.750\nCe 0.333 0.667 0.000\nCe 0.667 0.333 0.000\nNi -0.000 -0.000 0.000\nNi -0.000 -0.000 0.500\nPb 0.393 0.393 0.250\nPb 0.607 0.607 0.750\nPb -0.000 0.393 0.750\nPb 0.607 0.000 0.250\nPb 0.393 -0.000 0.750\nPb 0.000 0.607 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSe3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.25), 18.6\u00b0(0.16), 24.8\u00b0(0.18), 25.4\u00b0(1.0), 30.2\u00b0(0.42), 32.5\u00b0(0.6), 37.0\u00b0(0.53), 37.8\u00b0(0.48), 41.6\u00b0(0.41), 48.2\u00b0(0.24), 50.0\u00b0(0.22), 50.4\u00b0(0.27), 50.9\u00b0(0.12), 53.9\u00b0(0.09), 59.2\u00b0(0.1), 59.6\u00b0(0.09), 62.8\u00b0(0.11), 64.2\u00b0(0.09), 72.4\u00b0(0.14), 74.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118728", "output": "7.54 3.77 5.13\n68 46 75\nMg 0.689 0.420 0.683\nSe 0.082 0.111 -0.083\nSe 0.040 0.860 0.458\nSe 0.566 0.118 0.411"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiS.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.73), 11.9\u00b0(1.0), 14.6\u00b0(1.0), 16.9\u00b0(0.55), 18.9\u00b0(0.56), 20.6\u00b0(0.32), 24.0\u00b0(0.37), 25.5\u00b0(0.27), 26.9\u00b0(0.34), 28.2\u00b0(0.47), 30.6\u00b0(0.19), 31.9\u00b0(0.22), 35.2\u00b0(0.19), 36.0\u00b0(0.14), 37.3\u00b0(0.27), 38.4\u00b0(0.2), 39.4\u00b0(0.18), 43.8\u00b0(0.18), 44.9\u00b0(0.16), 51.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138271", "output": "7.41 7.41 10.58\n90 90 90\nBi 0.000 0.000 0.862\nS 0.000 0.000 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V6CoSi.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.07), 38.6\u00b0(0.35), 43.4\u00b0(1.0), 47.7\u00b0(0.7), 69.8\u00b0(0.08), 73.1\u00b0(0.13), 82.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194830", "output": "6.60 6.60 4.67\n45 45 60\nV 0.000 0.500 0.746\nV 0.753 0.000 0.746\nV 0.500 0.247 0.253\nV 0.247 1.000 0.254\nV -0.000 0.500 0.254\nV 0.500 0.753 0.747\nCo 0.000 0.000 -0.000\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Pb.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.23), 22.4\u00b0(0.57), 29.1\u00b0(0.16), 34.4\u00b0(1.0), 36.4\u00b0(0.21), 41.6\u00b0(0.29), 45.6\u00b0(0.1), 47.2\u00b0(0.09), 47.7\u00b0(0.18), 50.8\u00b0(0.08), 54.9\u00b0(0.12), 56.4\u00b0(0.22), 60.3\u00b0(0.09), 64.2\u00b0(0.15), 67.7\u00b0(0.06), 71.3\u00b0(0.23), 72.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37244", "output": "5.81 5.81 5.81\n136 136 63\nSc 0.750 0.250 0.500\nSc 0.250 0.750 0.500\nSc 0.500 0.500 -0.000\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2Al3Cu.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.47), 32.4\u00b0(0.87), 38.3\u00b0(1.0), 57.8\u00b0(0.27), 58.4\u00b0(0.16), 61.8\u00b0(0.3), 67.7\u00b0(0.16), 68.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100632", "output": "5.49 5.49 5.49\n60 60 60\nYb 0.625 0.625 0.625\nYb 0.375 0.375 0.375\nAl 0.000 0.500 0.000\nAl 0.500 0.000 -0.000\nAl -0.000 -0.000 0.500\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf4C3N.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 39.0\u00b0(0.64), 56.2\u00b0(0.21), 67.1\u00b0(0.32), 70.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109741", "output": "10.83 10.83 10.83\n17 17 17\nHf 0.875 0.875 0.875\nHf 0.125 0.125 0.125\nHf 0.376 0.376 0.376\nHf 0.624 0.624 0.624\nC 0.252 0.252 0.252\nC 0.500 0.500 0.500\nC 0.748 0.748 0.748\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrP2S7.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.56), 14.5\u00b0(1.0), 18.5\u00b0(0.35), 21.1\u00b0(0.07), 22.9\u00b0(0.06), 23.6\u00b0(0.17), 28.2\u00b0(0.29), 32.3\u00b0(0.38), 34.0\u00b0(0.51), 34.4\u00b0(0.19), 39.7\u00b0(0.15), 43.5\u00b0(0.1), 46.5\u00b0(0.13), 47.7\u00b0(0.18), 48.6\u00b0(0.1), 52.4\u00b0(0.14), 57.7\u00b0(0.07), 58.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117129", "output": "6.45 6.45 6.26\n81 81 96\nLi 0.750 0.250 0.500\nCr 0.516 0.484 -0.000\nP 0.965 0.628 0.076\nP 0.372 0.035 0.924\nS 0.878 0.507 0.813\nS 0.516 0.823 0.766\nS 0.684 0.603 0.286\nS 0.035 0.965 -0.000\nS 0.397 0.316 0.714\nS 0.177 0.484 0.234\nS 0.493 0.122 0.187"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn3.\nThe XRD pattern shows main peaks at: 34.3\u00b0(1.0), 49.3\u00b0(0.17), 61.4\u00b0(0.34), 72.3\u00b0(0.1), 82.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100262", "output": "5.23 5.23 5.23\n60 60 60\nZn 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScSnRh.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.49), 27.6\u00b0(0.05), 39.4\u00b0(1.0), 46.6\u00b0(0.27), 57.0\u00b0(0.17), 71.5\u00b0(0.35), 84.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192747", "output": "4.57 4.57 4.57\n60 60 60\nSc -0.000 0.000 -0.000\nRh 0.750 0.750 0.750\nSn 0.500 0.500 0.500\nLi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 5.0\u00b0(0.1), 12.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28844", "output": "3.29 3.29 35.21\n89 90 120\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.471\nW 0.667 0.333 0.656\nSe 0.333 0.666 0.330\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.423\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.519\nSe 0.333 0.667 0.234\nS 0.333 0.667 0.699\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2GaGe.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.09), 31.1\u00b0(1.0), 44.6\u00b0(0.19), 55.4\u00b0(0.4), 64.9\u00b0(0.12), 73.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179115", "output": "5.75 5.75 5.75\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nGa -0.000 0.000 0.000\nGe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnGe.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.82), 25.2\u00b0(0.2), 31.5\u00b0(0.18), 32.9\u00b0(0.55), 33.8\u00b0(0.24), 40.0\u00b0(1.0), 43.0\u00b0(0.08), 45.2\u00b0(0.53), 46.9\u00b0(0.11), 48.8\u00b0(0.14), 52.5\u00b0(0.06), 54.5\u00b0(0.23), 57.0\u00b0(0.21), 64.1\u00b0(0.05), 65.8\u00b0(0.16), 73.4\u00b0(0.18), 79.9\u00b0(0.23), 80.5\u00b0(0.07), 86.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17641", "output": "4.01 4.01 7.42\n90 90 90\nCa 0.000 0.500 0.332\nCa 0.500 0.000 0.668\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nGe 0.000 0.500 0.798\nGe 0.500 0.000 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TiTe3O12.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.81), 17.4\u00b0(0.09), 29.0\u00b0(1.0), 30.3\u00b0(0.62), 38.6\u00b0(0.09), 46.2\u00b0(0.12), 50.4\u00b0(0.25), 50.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141762", "output": "7.18 7.18 7.18\n60 60 60\nK 0.863 0.871 0.367\nK 0.129 0.137 0.633\nTi 0.496 0.504 -0.000\nTe 0.996 0.504 -0.000\nTe 0.496 0.004 0.000\nTe 0.496 0.504 0.500\nO 0.424 0.832 0.328\nO 0.816 0.437 0.933\nO 0.429 0.437 0.320\nO 0.824 0.832 0.928\nO 0.168 0.576 0.672\nO 0.176 0.571 0.067\nO 0.568 0.176 0.672\nO 0.429 0.824 0.933\nO 0.563 0.571 0.680\nO 0.168 0.176 0.072\nO 0.563 0.184 0.067\nO 0.824 0.432 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2MgIn.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.09), 23.8\u00b0(0.17), 34.0\u00b0(1.0), 41.9\u00b0(0.05), 48.8\u00b0(0.18), 55.0\u00b0(0.08), 60.8\u00b0(0.38), 71.5\u00b0(0.12), 81.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41247", "output": "5.28 5.28 5.28\n60 60 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nMg 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAl8Cu4.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.38), 19.9\u00b0(0.37), 28.5\u00b0(0.72), 32.1\u00b0(0.21), 35.1\u00b0(0.38), 37.7\u00b0(0.07), 40.4\u00b0(0.91), 40.8\u00b0(1.0), 43.5\u00b0(0.07), 45.6\u00b0(0.18), 46.0\u00b0(0.1), 48.0\u00b0(0.14), 55.0\u00b0(0.11), 58.9\u00b0(0.36), 66.3\u00b0(0.14), 67.0\u00b0(0.18), 73.2\u00b0(0.07), 74.2\u00b0(0.23), 87.5\u00b0(0.12), 88.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37913", "output": "5.17 6.75 6.75\n98 67 112\nDy 0.000 0.000 0.000\nAl 0.281 0.781 0.219\nAl 0.500 0.219 0.219\nAl 0.000 0.347 0.347\nAl 0.653 0.653 0.347\nAl 0.347 0.347 0.653\nAl -0.000 0.653 0.653\nAl 0.500 0.781 0.781\nAl 0.719 0.219 0.781\nCu 0.000 0.500 -0.000\nCu 0.500 0.500 -0.000\nCu 0.000 -0.000 0.500\nCu 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGeS2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.31), 22.1\u00b0(0.29), 27.0\u00b0(1.0), 31.1\u00b0(0.43), 31.4\u00b0(0.89), 35.2\u00b0(0.17), 38.4\u00b0(0.16), 44.8\u00b0(0.65), 47.9\u00b0(0.08), 52.9\u00b0(0.21), 53.3\u00b0(0.34), 55.7\u00b0(0.31), 60.7\u00b0(0.1), 65.6\u00b0(0.11), 71.9\u00b0(0.18), 73.8\u00b0(0.12), 74.5\u00b0(0.18), 82.4\u00b0(0.09), 83.0\u00b0(0.19), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115049", "output": "4.02 4.02 5.76\n90 90 90\nTl 0.500 0.500 0.525\nGe 0.000 0.000 0.028\nS 0.000 0.000 0.446\nS 0.500 0.500 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrCl.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.38), 23.6\u00b0(0.57), 29.5\u00b0(1.0), 38.1\u00b0(1.0), 48.2\u00b0(0.08), 52.4\u00b0(0.19), 57.5\u00b0(0.26), 58.2\u00b0(0.28), 61.3\u00b0(0.12), 66.6\u00b0(0.19), 73.9\u00b0(0.14), 81.5\u00b0(0.1), 83.1\u00b0(0.1), 89.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117571", "output": "6.05 6.05 3.78\n90 90 120\nBa 0.000 0.000 0.000\nSr 0.667 0.333 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti4In2CoNi.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.09), 27.9\u00b0(0.13), 39.9\u00b0(1.0), 57.7\u00b0(0.16), 72.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110977", "output": "7.83 7.83 7.83\n33 33 33\nTi 0.124 0.124 0.124\nTi 0.625 0.625 0.625\nTi 0.375 0.375 0.375\nTi 0.876 0.876 0.876\nIn 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nCo 0.000 0.000 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmIn2Ir.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.21), 21.8\u00b0(0.15), 31.4\u00b0(0.88), 33.3\u00b0(0.12), 35.1\u00b0(1.0), 36.5\u00b0(0.35), 37.4\u00b0(0.19), 40.2\u00b0(0.73), 41.4\u00b0(0.23), 41.9\u00b0(0.44), 44.5\u00b0(0.19), 47.6\u00b0(0.21), 56.8\u00b0(0.18), 58.2\u00b0(0.11), 60.3\u00b0(0.16), 62.8\u00b0(0.14), 67.1\u00b0(0.25), 72.2\u00b0(0.12), 74.2\u00b0(0.11), 75.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18128", "output": "4.31 5.60 8.14\n90 90 112\nSm 0.070 0.141 0.750\nSm 0.930 0.859 0.250\nIn 0.357 0.714 0.550\nIn 0.643 0.286 0.450\nIn 0.357 0.714 0.950\nIn 0.643 0.286 0.050\nIr 0.222 0.445 0.250\nIr 0.778 0.555 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.9), 25.8\u00b0(0.8), 27.0\u00b0(0.49), 31.6\u00b0(0.87), 34.8\u00b0(1.0), 42.0\u00b0(0.42), 42.8\u00b0(0.14), 44.6\u00b0(0.82), 46.2\u00b0(0.16), 55.8\u00b0(0.17), 57.7\u00b0(0.2), 63.1\u00b0(0.11), 76.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28355", "output": "4.06 4.06 6.74\n72 72 59\nCe 0.333 0.333 0.002\nSe 0.753 0.753 0.735\nSe 0.578 0.578 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TaO3.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.89), 24.0\u00b0(1.0), 32.4\u00b0(0.41), 36.0\u00b0(0.22), 37.7\u00b0(0.16), 38.3\u00b0(0.19), 42.2\u00b0(0.36), 42.9\u00b0(0.39), 45.0\u00b0(0.17), 49.1\u00b0(0.14), 53.1\u00b0(0.1), 54.8\u00b0(0.19), 56.5\u00b0(0.19), 57.9\u00b0(0.13), 60.1\u00b0(0.08), 63.4\u00b0(0.21), 69.8\u00b0(0.1), 76.2\u00b0(0.15), 81.6\u00b0(0.06), 85.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135336", "output": "5.38 5.38 2.89\n105 105 43\nLi 0.811 0.811 0.810\nLi 0.189 0.189 0.190\nTa 0.500 0.500 0.500\nO 0.661 0.661 0.161\nO 1.000 1.000 0.500\nO 0.339 0.339 0.839"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAl2Os.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.57), 28.4\u00b0(0.5), 40.6\u00b0(1.0), 48.0\u00b0(0.32), 50.3\u00b0(0.14), 58.8\u00b0(0.15), 64.6\u00b0(0.13), 66.5\u00b0(0.17), 73.9\u00b0(0.31), 79.2\u00b0(0.1), 87.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180177", "output": "4.44 4.44 4.44\n60 60 60\nSc 0.500 0.500 0.500\nAl 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nOs -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 31.9\u00b0(0.96), 43.0\u00b0(0.43), 44.4\u00b0(0.78), 54.5\u00b0(0.21), 62.4\u00b0(0.41), 63.5\u00b0(0.27), 70.9\u00b0(0.18), 78.8\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99782", "output": "4.50 4.50 4.50\n97 97 138\nHg 0.000 0.000 0.000\nHg 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSbO2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(1.0), 27.9\u00b0(0.44), 31.0\u00b0(0.41), 32.0\u00b0(0.91), 39.8\u00b0(0.58), 42.1\u00b0(0.31), 42.9\u00b0(0.31), 47.2\u00b0(0.09), 51.3\u00b0(0.41), 55.7\u00b0(0.27), 57.6\u00b0(0.19), 60.0\u00b0(0.11), 63.4\u00b0(0.14), 65.2\u00b0(0.08), 66.8\u00b0(0.17), 67.4\u00b0(0.24), 71.7\u00b0(0.09), 73.9\u00b0(0.13), 77.6\u00b0(0.07), 84.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181626", "output": "3.20 3.20 5.78\n90 90 90\nMg 0.500 0.500 0.547\nSb 0.000 -0.000 -0.014\nO 0.000 0.000 0.583\nO 0.500 0.500 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSBr.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.32), 22.7\u00b0(0.93), 30.8\u00b0(0.25), 35.9\u00b0(0.85), 42.9\u00b0(1.0), 46.4\u00b0(0.13), 60.0\u00b0(0.34), 64.5\u00b0(0.13), 69.4\u00b0(0.22), 76.1\u00b0(0.09), 80.7\u00b0(0.15), 83.1\u00b0(0.13), 83.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117772", "output": "5.00 5.00 3.91\n90 90 120\nCd 0.333 0.667 0.000\nS 0.667 0.333 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be3Mo.\nThe XRD pattern shows main peaks at: 26.0\u00b0(1.0), 37.1\u00b0(0.76), 45.9\u00b0(0.45), 53.5\u00b0(0.21), 60.4\u00b0(0.32), 66.9\u00b0(0.26), 79.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179186", "output": "3.42 4.84 3.42\n90 89 134\nBe 0.772 0.231 0.081\nBe 0.772 0.731 0.081\nBe 0.272 0.731 0.581\nMo 0.272 0.231 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Tc.\nThe XRD pattern shows main peaks at: 36.5\u00b0(0.46), 37.2\u00b0(1.0), 52.5\u00b0(0.14), 54.7\u00b0(0.09), 66.1\u00b0(0.26), 67.5\u00b0(0.15), 79.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188540", "output": "4.93 5.76 3.36\n73 90 115\nTc 0.917 -0.000 0.000\nZr 0.135 0.437 0.281\nZr 0.417 -0.000 0.500\nZr 0.698 0.563 0.719"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZnCl.\nThe XRD pattern shows main peaks at: 14.2\u00b0(1.0), 20.1\u00b0(0.44), 24.7\u00b0(0.11), 28.6\u00b0(0.24), 30.3\u00b0(0.06), 32.1\u00b0(0.27), 33.6\u00b0(0.17), 36.7\u00b0(0.14), 38.2\u00b0(0.07), 41.0\u00b0(0.06), 42.2\u00b0(0.1), 43.6\u00b0(0.05), 44.8\u00b0(0.15), 46.1\u00b0(0.09), 51.8\u00b0(0.05), 53.0\u00b0(0.06), 54.0\u00b0(0.06), 56.1\u00b0(0.09), 62.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138665", "output": "6.23 6.23 8.84\n90 90 90\nRb 0.000 0.000 -0.053\nZn 0.000 0.000 0.561\nCl 0.000 0.000 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMn4W.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.29), 37.8\u00b0(0.82), 44.7\u00b0(1.0), 46.8\u00b0(0.1), 68.3\u00b0(0.3), 73.1\u00b0(0.3), 80.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190736", "output": "4.76 4.76 4.76\n60 60 60\nMn 0.127 0.624 0.624\nMn 0.624 0.624 0.624\nMn 0.624 0.127 0.624\nMn 0.624 0.624 0.127\nTa 0.250 0.250 0.250\nW 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSn2O5.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.22), 17.4\u00b0(0.26), 19.0\u00b0(0.19), 25.1\u00b0(0.25), 29.1\u00b0(1.0), 29.7\u00b0(0.89), 31.1\u00b0(0.09), 33.5\u00b0(0.75), 35.2\u00b0(0.1), 36.0\u00b0(0.12), 42.5\u00b0(0.14), 42.9\u00b0(0.17), 48.8\u00b0(0.24), 49.3\u00b0(0.39), 57.8\u00b0(0.27), 64.9\u00b0(0.17), 81.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9649", "output": "3.73 5.11 11.51\n90 90 89\nCa 0.252 0.778 0.750\nCa 0.752 0.225 0.250\nSn 0.752 0.310 0.915\nSn 0.252 0.693 0.085\nSn 0.252 0.693 0.415\nSn 0.752 0.310 0.585\nO 0.252 0.542 0.250\nO 0.752 0.461 0.750\nO 0.252 0.493 0.923\nO 0.752 0.511 0.077\nO 0.252 0.492 0.577\nO 0.752 0.511 0.423\nO 0.752 -0.064 0.615\nO 0.252 0.067 0.385\nO 0.252 0.067 0.115\nO 0.752 -0.064 0.885"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6CrFe.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.28), 18.8\u00b0(0.15), 25.3\u00b0(0.1), 33.9\u00b0(0.11), 35.8\u00b0(0.41), 38.2\u00b0(0.46), 39.1\u00b0(0.69), 40.7\u00b0(1.0), 50.9\u00b0(0.06), 52.0\u00b0(0.06), 53.3\u00b0(0.23), 61.9\u00b0(0.18), 65.5\u00b0(0.09), 69.6\u00b0(0.12), 70.7\u00b0(0.17), 75.1\u00b0(0.2), 78.4\u00b0(0.1), 79.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94234", "output": "6.01 5.70 4.71\n90 90 118\nMg 0.654 0.327 0.250\nMg 0.654 0.827 0.250\nMg 0.328 0.164 0.750\nMg 0.328 0.664 0.750\nMg 0.871 0.185 0.750\nMg 0.862 0.681 0.750\nCr 0.149 0.825 0.250\nFe 0.154 0.327 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH8C6O4.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 19.0\u00b0(0.16), 20.4\u00b0(0.06), 21.9\u00b0(0.11), 23.1\u00b0(0.2), 25.4\u00b0(0.24), 25.8\u00b0(0.18), 27.0\u00b0(0.11), 27.5\u00b0(0.18), 29.0\u00b0(0.07), 30.0\u00b0(0.14), 32.2\u00b0(0.09), 36.7\u00b0(0.17), 37.3\u00b0(0.08), 38.9\u00b0(0.07), 40.3\u00b0(0.07), 41.2\u00b0(0.05), 45.4\u00b0(0.09), 47.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101954", "output": "3.93 4.64 9.37\n86 92 70\nCd 0.605 0.720 0.796\nH 0.852 0.683 0.486\nH 0.279 0.589 0.417\nH 0.744 0.477 0.274\nH 0.372 0.283 0.194\nH 0.933 0.850 0.175\nH 0.359 0.756 0.106\nH 0.839 0.156 0.398\nH 0.468 0.962 0.318\nC 0.961 0.134 0.995\nC 0.130 0.952 0.135\nC 0.251 0.129 0.248\nC 0.250 0.305 0.597\nC 0.082 0.487 0.457\nC 0.960 0.311 0.344\nO -0.005 0.990 0.880\nO 0.420 0.018 0.594\nO 0.216 0.449 0.712\nO 0.792 0.421 -0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoPO4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(1.0), 21.9\u00b0(0.44), 27.2\u00b0(0.14), 34.7\u00b0(0.15), 35.6\u00b0(0.27), 36.1\u00b0(0.13), 37.9\u00b0(0.07), 42.1\u00b0(0.05), 52.7\u00b0(0.05), 57.8\u00b0(0.06), 63.6\u00b0(0.05), 64.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137314", "output": "4.99 4.99 8.66\n74 74 62\nCo 0.693 0.309 0.746\nCo 0.309 0.693 0.246\nP 0.938 0.311 0.375\nP 0.311 0.938 0.875\nO 0.717 0.422 0.251\nO 0.782 0.203 0.543\nO 0.047 0.241 0.814\nO 0.567 0.019 0.889\nO 0.241 0.047 0.314\nO 0.422 0.717 0.751\nO 0.019 0.567 0.389\nO 0.203 0.782 0.043"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrErZn2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.16), 35.1\u00b0(1.0), 43.4\u00b0(0.05), 50.5\u00b0(0.18), 57.0\u00b0(0.07), 63.0\u00b0(0.36), 74.3\u00b0(0.1), 84.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38494", "output": "5.11 5.11 5.11\n60 60 60\nPr 0.750 0.750 0.750\nEr 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZrCl.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.7), 32.2\u00b0(1.0), 37.9\u00b0(0.41), 46.1\u00b0(0.18), 50.5\u00b0(0.16), 57.3\u00b0(0.35), 61.2\u00b0(0.13), 67.3\u00b0(0.12), 70.8\u00b0(0.13), 76.5\u00b0(0.15), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66573", "output": "5.57 5.57 5.57\n60 60 60\nBa 0.750 0.750 0.750\nZr 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZnGe.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 23.9\u00b0(0.1), 26.3\u00b0(0.69), 32.5\u00b0(0.14), 42.0\u00b0(0.66), 47.8\u00b0(0.67), 50.2\u00b0(0.11), 76.8\u00b0(0.1), 80.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86213", "output": "4.30 4.30 16.40\n90 90 120\nLi 0.333 0.667 0.209\nLi 0.333 0.667 0.041\nLi 0.667 0.333 0.791\nLi 0.667 0.333 0.459\nLi 0.667 0.333 0.291\nLi 0.333 0.667 0.709\nLi 0.667 0.333 0.959\nLi 0.333 0.667 0.541\nZn 0.000 0.000 0.125\nZn 0.000 0.000 0.625\nZn 0.000 0.000 0.375\nZn 0.000 0.000 0.875\nGe 0.667 0.333 0.625\nGe 0.667 0.333 0.125\nGe 0.333 0.667 0.875\nGe 0.333 0.667 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlF.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 29.3\u00b0(0.3), 33.7\u00b0(0.48), 45.2\u00b0(0.38), 48.4\u00b0(0.17), 51.0\u00b0(0.24), 56.7\u00b0(0.31), 57.5\u00b0(0.17), 71.3\u00b0(0.08), 73.0\u00b0(0.17), 77.7\u00b0(0.07), 78.4\u00b0(0.08), 80.7\u00b0(0.07), 83.2\u00b0(0.07), 88.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-174269", "output": "5.32 5.32 6.10\n90 90 90\nTl 0.250 0.291 0.242\nTl 0.250 0.791 0.758\nTl 0.750 0.291 0.758\nTl 0.750 0.791 0.242\nF 0.250 0.291 0.649\nF 0.750 0.791 0.649\nF 0.250 0.791 0.351\nF 0.750 0.291 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2Te3.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.17), 21.4\u00b0(0.06), 29.4\u00b0(1.0), 42.0\u00b0(0.68), 52.0\u00b0(0.14), 60.9\u00b0(0.09), 69.0\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49208", "output": "7.45 7.45 13.60\n100 100 109\nEr 0.792 0.042 0.084\nEr 0.208 0.958 0.916\nEr 0.042 0.792 0.584\nEr 0.125 0.375 0.750\nEr 0.625 0.875 0.750\nEr 0.875 0.625 0.250\nEr 0.375 0.125 0.250\nEr 0.958 0.208 0.416\nTe 0.872 0.622 0.750\nTe 0.378 0.128 0.750\nTe 0.541 0.293 0.083\nTe 0.957 0.209 0.917\nTe 0.293 0.541 0.583\nTe 0.791 0.043 0.583\nTe 0.459 0.707 0.917\nTe 0.043 0.791 0.083\nTe 0.707 0.459 0.417\nTe 0.209 0.957 0.417\nTe 0.622 0.872 0.250\nTe 0.128 0.378 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2Co5Ni5.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.06), 30.6\u00b0(0.6), 35.7\u00b0(0.16), 36.1\u00b0(0.31), 41.7\u00b0(0.4), 42.1\u00b0(0.17), 42.6\u00b0(0.58), 42.9\u00b0(1.0), 45.8\u00b0(0.41), 47.8\u00b0(0.09), 59.6\u00b0(0.14), 61.0\u00b0(0.07), 61.7\u00b0(0.09), 63.6\u00b0(0.24), 69.2\u00b0(0.24), 75.7\u00b0(0.09), 82.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142789", "output": "3.97 5.03 8.58\n90 90 90\nLa 0.000 0.000 -0.000\nLa 0.000 0.500 0.500\nCo 0.000 -0.000 0.343\nCo 0.000 0.500 0.836\nCo 0.000 0.500 0.164\nCo 0.000 -0.000 0.657\nCo 0.500 -0.000 0.500\nNi 0.500 0.500 0.000\nNi 0.500 0.250 0.250\nNi 0.500 0.750 0.750\nNi 0.500 0.750 0.250\nNi 0.500 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2H6Os.\nThe XRD pattern shows main peaks at: 21.3\u00b0(1.0), 24.7\u00b0(0.18), 35.2\u00b0(0.97), 41.5\u00b0(0.55), 50.6\u00b0(0.16), 55.6\u00b0(0.24), 63.2\u00b0(0.34), 67.5\u00b0(0.19), 74.4\u00b0(0.07), 78.5\u00b0(0.09), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158684", "output": "5.10 5.10 5.10\n119 90 119\nCa 0.750 0.500 0.250\nCa 0.250 0.500 0.750\nH 0.240 -0.000 0.240\nH 0.241 0.481 0.241\nH 0.759 -0.000 0.241\nH 0.241 -0.000 0.759\nH 0.760 0.000 0.760\nH 0.759 0.519 0.759\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InBi.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.1), 24.7\u00b0(1.0), 32.2\u00b0(0.29), 33.7\u00b0(0.49), 37.0\u00b0(0.8), 47.3\u00b0(0.19), 47.7\u00b0(0.19), 54.4\u00b0(0.26), 58.7\u00b0(0.21), 59.6\u00b0(0.19), 60.6\u00b0(0.19), 63.4\u00b0(0.08), 69.4\u00b0(0.13), 78.8\u00b0(0.09), 81.6\u00b0(0.16), 83.0\u00b0(0.08), 86.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74286", "output": "6.18 6.18 6.18\n144 144 51\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nBi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHfRe2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.05), 37.8\u00b0(1.0), 54.5\u00b0(0.18), 68.2\u00b0(0.38), 80.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51174", "output": "4.76 4.76 4.76\n60 59 59\nSr 0.250 0.250 0.250\nHf 0.500 0.500 0.500\nRe 0.000 0.000 1.000\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTiAlC.\nThe XRD pattern shows main peaks at: 6.4\u00b0(1.0), 12.8\u00b0(0.16), 33.5\u00b0(0.09), 34.1\u00b0(0.11), 36.0\u00b0(0.14), 38.9\u00b0(0.43), 42.7\u00b0(0.07), 59.9\u00b0(0.09), 73.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103416", "output": "3.09 3.09 13.85\n90 90 120\nTa 0.333 0.667 0.409\nTa 0.667 0.333 0.591\nTi 0.667 0.333 0.917\nTi 0.333 0.667 0.083\nAl 0.333 0.667 0.754\nAl 0.667 0.333 0.246\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeNi.\nThe XRD pattern shows main peaks at: 44.2\u00b0(1.0), 51.1\u00b0(0.18), 51.6\u00b0(0.34), 75.6\u00b0(0.19), 76.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20628", "output": "3.54 3.54 3.58\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nNi 0.000 0.500 0.500\nNi 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCo3C.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.18), 42.0\u00b0(1.0), 48.9\u00b0(0.54), 55.1\u00b0(0.06), 71.6\u00b0(0.33), 86.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15854", "output": "3.73 3.73 3.73\n90 90 90\nAl 0.000 0.000 0.000\nCo 0.000 0.500 0.500\nCo 0.500 0.000 0.500\nCo 0.500 0.500 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMn2B4.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.57), 27.7\u00b0(0.3), 29.0\u00b0(0.73), 30.3\u00b0(0.29), 35.1\u00b0(0.09), 36.2\u00b0(0.74), 42.1\u00b0(0.25), 43.6\u00b0(1.0), 45.3\u00b0(0.52), 50.3\u00b0(0.32), 58.1\u00b0(0.15), 58.7\u00b0(0.17), 61.1\u00b0(0.12), 69.0\u00b0(0.14), 70.4\u00b0(0.23), 72.9\u00b0(0.21), 74.3\u00b0(0.09), 79.2\u00b0(0.19), 87.2\u00b0(0.12), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94853", "output": "3.03 3.18 6.80\n103 102 90\nTa 0.500 0.000 0.000\nMn 0.187 0.187 0.375\nMn 0.813 0.813 0.625\nB 0.354 0.354 0.707\nB 0.646 0.646 0.293\nB 0.928 0.428 0.855\nB 0.072 0.572 0.145"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTi3O.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.38), 30.4\u00b0(0.59), 37.4\u00b0(1.0), 43.5\u00b0(0.59), 48.9\u00b0(0.21), 54.0\u00b0(0.23), 63.2\u00b0(0.36), 67.5\u00b0(0.11), 71.7\u00b0(0.11), 75.8\u00b0(0.37), 79.8\u00b0(0.12), 83.8\u00b0(0.05), 87.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188046", "output": "4.16 4.16 4.16\n90 90 90\nTi 0.000 0.500 0.000\nTi 0.000 0.000 0.500\nTi 0.500 0.000 0.000\nO 0.000 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAlCu2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.45), 41.1\u00b0(1.0), 48.6\u00b0(0.23), 59.6\u00b0(0.15), 74.9\u00b0(0.32), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16363", "output": "4.39 4.39 4.39\n60 59 59\nHf 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nCu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UIN.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.42), 29.7\u00b0(1.0), 32.3\u00b0(0.39), 36.7\u00b0(0.15), 38.3\u00b0(0.08), 46.4\u00b0(0.18), 51.0\u00b0(0.17), 56.1\u00b0(0.31), 59.4\u00b0(0.08), 60.6\u00b0(0.08), 61.7\u00b0(0.08), 67.7\u00b0(0.06), 75.6\u00b0(0.07), 77.0\u00b0(0.07), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18462", "output": "3.92 3.92 9.40\n90 90 90\nU 0.500 0.000 0.879\nU 0.000 0.500 0.121\nI 0.000 0.500 0.670\nI 0.500 0.000 0.330\nN 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2TcMo.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.13), 42.0\u00b0(1.0), 60.9\u00b0(0.15), 76.7\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190125", "output": "3.04 4.30 4.30\n90 90 90\nMo 0.500 0.000 0.000\nTc 0.500 0.500 0.500\nV 0.000 0.000 0.500\nV 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Cd.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.29), 24.0\u00b0(0.7), 28.4\u00b0(0.31), 32.9\u00b0(0.24), 35.5\u00b0(0.26), 37.5\u00b0(1.0), 46.0\u00b0(0.14), 47.7\u00b0(0.22), 49.2\u00b0(0.14), 58.8\u00b0(0.16), 64.4\u00b0(0.08), 65.0\u00b0(0.17), 70.6\u00b0(0.17), 71.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18648", "output": "6.28 6.28 5.06\n90 90 119\nMg 0.664 0.832 0.250\nMg 0.832 0.168 0.750\nMg 0.336 0.168 0.750\nMg 0.168 0.832 0.250\nMg 0.168 0.336 0.250\nMg 0.832 0.664 0.750\nCd 0.667 0.333 0.250\nCd 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb5Si3P.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.08), 26.3\u00b0(0.13), 28.1\u00b0(0.42), 35.1\u00b0(0.23), 35.6\u00b0(0.14), 38.9\u00b0(0.69), 40.0\u00b0(0.64), 40.4\u00b0(1.0), 58.1\u00b0(0.25), 59.9\u00b0(0.08), 62.2\u00b0(0.15), 62.8\u00b0(0.2), 64.9\u00b0(0.18), 69.0\u00b0(0.08), 72.9\u00b0(0.1), 82.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119434", "output": "7.81 7.81 5.44\n90 90 120\nNb 0.667 0.333 0.000\nNb -0.000 0.735 0.250\nNb 0.265 0.265 0.250\nNb 0.000 0.265 0.750\nNb 0.265 0.000 0.750\nNb 0.735 -0.000 0.250\nNb 0.667 0.333 0.500\nNb 0.333 0.667 0.500\nNb 0.333 0.667 0.000\nNb 0.735 0.735 0.750\nSi 0.399 0.399 0.750\nSi 0.601 0.000 0.750\nSi 0.000 0.601 0.750\nSi 0.601 0.601 0.250\nSi 0.399 -0.000 0.250\nSi -0.000 0.399 0.250\nP 0.000 0.000 0.000\nP 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2FeCo.\nThe XRD pattern shows main peaks at: 31.3\u00b0(0.21), 44.8\u00b0(1.0), 65.3\u00b0(0.14), 82.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41968", "output": "4.04 4.04 4.04\n60 60 60\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nFe 0.750 0.750 0.750\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCdIn.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 32.3\u00b0(1.0), 37.2\u00b0(0.77), 42.5\u00b0(0.14), 50.1\u00b0(0.28), 57.8\u00b0(0.06), 63.3\u00b0(0.14), 64.0\u00b0(0.27), 67.1\u00b0(0.13), 79.3\u00b0(0.08), 87.6\u00b0(0.06), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103710", "output": "4.83 4.83 7.40\n90 90 120\nHo 0.000 0.000 0.263\nHo 0.000 0.000 0.737\nCd 0.333 0.667 0.474\nCd 0.667 0.333 0.526\nIn 0.667 0.333 0.943\nIn 0.333 0.667 0.057"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2V2O7.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.28), 17.5\u00b0(0.41), 18.9\u00b0(0.07), 25.9\u00b0(1.0), 27.2\u00b0(0.09), 29.5\u00b0(0.34), 31.7\u00b0(0.29), 33.3\u00b0(0.22), 35.2\u00b0(0.27), 37.7\u00b0(0.21), 40.7\u00b0(0.1), 43.0\u00b0(0.09), 45.3\u00b0(0.13), 50.3\u00b0(0.21), 54.9\u00b0(0.11), 56.1\u00b0(0.07), 57.1\u00b0(0.07), 58.3\u00b0(0.1), 59.2\u00b0(0.08), 61.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143262", "output": "5.76 5.76 5.16\n83 83 109\nHo 0.689 0.311 0.500\nHo 0.311 0.689 0.500\nV 0.757 0.757 0.903\nV 0.243 0.243 0.097\nO 0.932 0.607 0.710\nO 0.607 0.932 0.710\nO 0.582 0.582 0.223\nO 0.418 0.418 0.777\nO 0.000 0.000 0.000\nO 0.393 0.068 0.290\nO 0.068 0.393 0.290"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsC.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 39.0\u00b0(0.43), 56.3\u00b0(0.39), 67.1\u00b0(0.38), 70.6\u00b0(0.11), 83.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36350", "output": "3.27 3.27 3.27\n60 60 60\nOs 0.000 0.000 0.000\nC 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMnO.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.15), 29.0\u00b0(0.22), 34.7\u00b0(1.0), 37.9\u00b0(0.21), 48.4\u00b0(0.11), 51.4\u00b0(0.24), 63.6\u00b0(0.16), 65.6\u00b0(0.23), 66.4\u00b0(0.14), 86.1\u00b0(0.14), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183293", "output": "3.55 3.55 4.75\n90 90 120\nZr 0.667 0.333 0.500\nMn 0.000 0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3Al.\nThe XRD pattern shows main peaks at: 35.3\u00b0(1.0), 41.0\u00b0(0.48), 59.4\u00b0(0.27), 71.0\u00b0(0.33), 74.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37214", "output": "4.40 4.40 4.40\n90 90 90\nSc 0.500 0.000 0.500\nSc 0.000 0.500 0.500\nSc 0.500 0.500 0.000\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6Mn3CoO10.\nThe XRD pattern shows main peaks at: 7.5\u00b0(0.3), 15.1\u00b0(0.1), 18.7\u00b0(1.0), 22.7\u00b0(0.05), 37.0\u00b0(0.3), 38.7\u00b0(0.05), 44.7\u00b0(0.77), 49.0\u00b0(0.07), 58.7\u00b0(0.09), 64.7\u00b0(0.15), 65.8\u00b0(0.08), 83.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137587", "output": "2.84 5.02 11.86\n94 96 89\nLi 0.899 0.302 0.798\nLi 0.295 0.106 0.590\nLi 0.695 0.892 0.390\nLi 0.106 0.687 0.212\nLi 0.504 0.501 0.009\nLi 0.197 0.399 0.393\nMn 0.001 0.003 0.002\nMn 0.796 0.592 0.593\nMn 0.401 0.803 0.802\nCo 0.602 0.201 0.204\nO 0.452 0.133 0.904\nO 0.854 0.932 0.710\nO 0.256 0.741 0.513\nO 0.646 0.526 0.292\nO 0.050 0.321 0.101\nO 0.350 0.481 0.700\nO 0.756 0.278 0.512\nO 0.144 0.062 0.287\nO 0.546 0.871 0.091\nO 0.949 0.671 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpInRh2.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.1), 26.9\u00b0(0.07), 38.4\u00b0(1.0), 45.3\u00b0(0.05), 55.4\u00b0(0.18), 69.4\u00b0(0.36), 82.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38800", "output": "4.69 4.69 4.69\n60 60 60\nNp 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7P.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.09), 15.1\u00b0(0.08), 32.1\u00b0(1.0), 39.9\u00b0(0.55), 48.7\u00b0(0.28), 51.4\u00b0(0.13), 55.3\u00b0(0.21), 58.1\u00b0(0.17), 61.1\u00b0(0.15), 63.6\u00b0(0.07), 67.6\u00b0(0.11), 73.5\u00b0(0.09), 83.9\u00b0(0.12), 84.8\u00b0(0.07), 86.1\u00b0(0.05), 89.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129985", "output": "3.55 5.85 7.11\n90 90 90\nPu 0.732 0.264 0.241\nPu 0.000 0.500 0.000\nPu 0.732 0.736 0.759\nPu 0.500 0.000 0.000\nPu 0.268 0.264 0.759\nPu 0.500 0.500 0.500\nPu 0.268 0.736 0.241\nP 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuHg.\nThe XRD pattern shows main peaks at: 33.6\u00b0(1.0), 38.2\u00b0(0.18), 39.4\u00b0(0.33), 56.1\u00b0(0.25), 57.0\u00b0(0.12), 66.2\u00b0(0.16), 67.8\u00b0(0.28), 70.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156762", "output": "3.23 4.57 4.71\n90 90 45\nPu 0.000 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3S.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.32), 27.9\u00b0(1.0), 32.1\u00b0(0.96), 45.5\u00b0(0.29), 46.6\u00b0(0.33), 53.8\u00b0(0.14), 54.7\u00b0(0.27), 55.2\u00b0(0.15), 57.7\u00b0(0.18), 67.2\u00b0(0.1), 75.0\u00b0(0.12), 77.2\u00b0(0.15), 85.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132037", "output": "3.90 3.90 9.86\n90 90 119\nLa 0.000 0.000 0.500\nLa 0.667 0.333 0.813\nLa 0.333 0.667 0.187\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VGeAs.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.39), 29.1\u00b0(0.1), 41.7\u00b0(1.0), 49.3\u00b0(0.21), 60.4\u00b0(0.17), 66.5\u00b0(0.08), 76.0\u00b0(0.33), 81.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75681", "output": "4.34 4.34 4.34\n60 60 60\nV 0.000 0.000 0.000\nGe 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCoGe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.08), 26.9\u00b0(0.21), 28.3\u00b0(0.1), 37.6\u00b0(0.71), 38.1\u00b0(0.2), 39.4\u00b0(1.0), 40.5\u00b0(0.29), 45.1\u00b0(0.23), 47.5\u00b0(0.09), 48.5\u00b0(0.27), 50.4\u00b0(0.1), 58.6\u00b0(0.11), 59.2\u00b0(0.13), 63.3\u00b0(0.1), 65.0\u00b0(0.14), 67.3\u00b0(0.07), 68.3\u00b0(0.07), 74.1\u00b0(0.15), 79.4\u00b0(0.1), 84.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150979", "output": "3.75 6.31 7.13\n90 90 90\nTa 0.250 0.021 0.184\nTa 0.750 0.479 0.684\nTa 0.750 0.979 0.816\nTa 0.250 0.521 0.316\nCo 0.250 0.140 0.564\nCo 0.750 0.360 0.064\nCo 0.750 0.860 0.436\nCo 0.250 0.640 0.936\nGe 0.250 0.768 0.618\nGe 0.750 0.732 0.118\nGe 0.750 0.232 0.382\nGe 0.250 0.268 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLi2Sn.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.94), 35.6\u00b0(1.0), 44.0\u00b0(0.28), 51.2\u00b0(0.18), 57.8\u00b0(0.41), 63.9\u00b0(0.38), 75.3\u00b0(0.11), 80.8\u00b0(0.21), 86.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191444", "output": "5.05 5.05 5.05\n60 60 60\nSr -0.000 0.000 0.000\nSn 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.99), 32.5\u00b0(1.0), 34.8\u00b0(0.42), 42.8\u00b0(0.78), 48.1\u00b0(0.29), 56.4\u00b0(0.31), 60.9\u00b0(0.37), 66.6\u00b0(0.13), 67.6\u00b0(0.18), 73.4\u00b0(0.14), 77.3\u00b0(0.09), 87.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8257", "output": "4.64 4.64 4.64\n41 41 41\nSn 0.500 0.500 0.500\nO 0.756 0.756 0.756\nO 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4As2O13.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.11), 23.7\u00b0(0.21), 24.9\u00b0(0.24), 27.0\u00b0(1.0), 28.0\u00b0(0.84), 28.5\u00b0(0.18), 29.5\u00b0(0.71), 30.0\u00b0(0.2), 30.8\u00b0(0.46), 32.5\u00b0(0.11), 33.0\u00b0(0.19), 35.6\u00b0(0.15), 36.8\u00b0(0.23), 38.0\u00b0(0.19), 39.2\u00b0(0.12), 42.9\u00b0(0.16), 45.1\u00b0(0.14), 51.0\u00b0(0.11), 52.6\u00b0(0.16), 65.5\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141814", "output": "4.98 4.95 8.85\n89 100 99\nV 0.924 0.834 0.642\nV 0.587 0.272 0.715\nV 0.740 0.042 0.322\nV 0.456 0.533 0.067\nAs 0.235 0.560 0.412\nAs 0.005 0.991 0.002\nO 0.116 0.226 0.355\nO 0.952 0.716 0.435\nO 0.787 0.979 0.818\nO 0.088 0.334 0.048\nO 0.807 0.830 0.131\nO 0.600 0.285 0.210\nO 0.535 0.417 0.898\nO 0.466 0.570 0.582\nO 0.699 0.083 0.525\nO 0.245 0.037 0.680\nO 0.935 0.517 0.724\nO 0.402 0.736 0.276\nO 0.281 0.845 0.980"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiTe.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.15), 19.5\u00b0(1.0), 19.9\u00b0(0.61), 28.0\u00b0(0.59), 28.7\u00b0(0.71), 29.1\u00b0(0.27), 34.9\u00b0(0.83), 37.7\u00b0(0.19), 39.5\u00b0(0.18), 42.7\u00b0(0.27), 44.6\u00b0(0.15), 48.3\u00b0(0.13), 49.6\u00b0(0.31), 52.5\u00b0(0.2), 55.8\u00b0(0.22), 59.7\u00b0(0.2), 64.1\u00b0(0.11), 66.2\u00b0(0.13), 68.7\u00b0(0.12), 70.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135871", "output": "6.59 4.78 4.56\n90 90 111\nBa -0.211 -0.208 0.000\nLi 0.359 0.077 0.000\nTe 0.198 0.496 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Br2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.21), 20.9\u00b0(0.2), 25.4\u00b0(0.59), 27.1\u00b0(1.0), 32.0\u00b0(0.18), 37.4\u00b0(0.62), 38.7\u00b0(0.37), 42.4\u00b0(0.07), 44.0\u00b0(0.09), 46.8\u00b0(0.43), 51.5\u00b0(0.07), 52.4\u00b0(0.05), 55.8\u00b0(0.12), 59.1\u00b0(0.05), 62.3\u00b0(0.17), 63.1\u00b0(0.17), 69.2\u00b0(0.2), 88.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180264", "output": "4.66 4.66 10.54\n90 90 90\nBa 0.500 0.500 0.206\nBa 0.000 0.000 0.500\nBa 0.500 0.500 0.794\nBr 0.000 -0.000 0.817\nBr -0.000 0.000 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na5OsN4.\nThe XRD pattern shows main peaks at: 16.8\u00b0(1.0), 19.5\u00b0(0.83), 19.8\u00b0(0.6), 23.4\u00b0(0.14), 29.1\u00b0(0.1), 30.8\u00b0(0.42), 31.5\u00b0(0.88), 34.1\u00b0(0.3), 35.9\u00b0(0.23), 37.5\u00b0(0.09), 38.9\u00b0(0.4), 40.4\u00b0(0.12), 47.1\u00b0(0.39), 50.1\u00b0(0.11), 52.2\u00b0(0.1), 54.3\u00b0(0.14), 56.0\u00b0(0.1), 64.2\u00b0(0.09), 65.1\u00b0(0.13), 68.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173426", "output": "7.62 7.28 5.68\n90 90 90\nNa 0.560 0.486 0.238\nNa 0.940 0.486 0.238\nNa 0.560 0.014 0.238\nNa 0.940 0.014 0.238\nNa 0.440 0.514 0.762\nNa 0.060 0.514 0.762\nNa 0.440 0.986 0.762\nNa 0.060 0.986 0.762\nNa 0.750 0.750 0.667\nNa 0.250 0.250 0.333\nOs 0.750 0.250 0.715\nOs 0.250 0.750 0.285\nN 0.750 0.038 0.896\nN 0.750 0.462 0.896\nN 0.250 0.962 0.104\nN 0.250 0.538 0.104\nN 0.453 0.750 0.466\nN 0.047 0.750 0.466\nN 0.547 0.250 0.534\nN 0.953 0.250 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PdCl4.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.66), 24.1\u00b0(0.29), 24.8\u00b0(0.15), 27.2\u00b0(1.0), 27.8\u00b0(0.1), 32.5\u00b0(0.34), 34.9\u00b0(0.11), 35.4\u00b0(0.52), 42.0\u00b0(0.17), 45.2\u00b0(0.44), 50.5\u00b0(0.11), 50.9\u00b0(0.18), 56.0\u00b0(0.26), 58.6\u00b0(0.13), 61.7\u00b0(0.07), 68.0\u00b0(0.19), 70.4\u00b0(0.13), 78.9\u00b0(0.08), 81.3\u00b0(0.07), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35401", "output": "7.18 7.18 4.30\n90 90 90\nRb 0.500 0.000 0.500\nRb 0.000 0.500 0.500\nPd 0.000 0.000 0.000\nCl 0.230 0.230 0.000\nCl 0.770 0.770 0.000\nCl 0.230 0.770 0.000\nCl 0.770 0.230 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaP.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.69), 34.1\u00b0(0.4), 36.2\u00b0(0.35), 40.1\u00b0(1.0), 50.6\u00b0(0.14), 52.0\u00b0(0.24), 59.4\u00b0(0.15), 63.7\u00b0(0.27), 65.1\u00b0(0.23), 76.7\u00b0(0.08), 86.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16786", "output": "3.52 3.52 5.81\n107 107 90\nTa 0.875 0.625 0.250\nTa 0.125 0.375 0.750\nP 0.375 0.125 0.250\nP 0.625 0.875 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAl3Si2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.46), 22.0\u00b0(0.19), 28.4\u00b0(0.92), 31.1\u00b0(0.5), 36.0\u00b0(0.48), 38.4\u00b0(1.0), 44.8\u00b0(0.18), 53.6\u00b0(0.31), 55.5\u00b0(0.21), 58.8\u00b0(0.2), 60.2\u00b0(0.27), 64.7\u00b0(0.17), 78.2\u00b0(0.12), 82.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162953", "output": "5.76 5.76 4.05\n90 90 120\nAl 0.500 -0.000 0.500\nAl -0.000 0.500 0.500\nAl 0.500 0.500 0.500\nLa -0.000 -0.000 0.000\nSi 0.667 0.333 0.000\nSi 0.333 0.667 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVTeO.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.36), 20.4\u00b0(0.87), 24.3\u00b0(0.09), 27.8\u00b0(0.15), 30.2\u00b0(0.14), 31.9\u00b0(1.0), 37.2\u00b0(0.49), 39.1\u00b0(0.41), 41.4\u00b0(0.42), 45.0\u00b0(0.13), 48.2\u00b0(0.1), 48.6\u00b0(0.08), 49.7\u00b0(0.14), 51.8\u00b0(0.2), 54.3\u00b0(0.13), 54.7\u00b0(0.2), 66.7\u00b0(0.2), 69.6\u00b0(0.09), 71.6\u00b0(0.14), 75.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159892", "output": "3.67 6.43 5.92\n90 90 90\nLi 0.000 0.310 0.185\nLi 0.000 0.692 0.685\nV 0.500 -0.006 0.424\nV 0.500 -0.006 0.946\nTe 0.000 0.749 0.185\nTe 0.000 0.242 0.685\nO 0.500 0.199 0.185\nO 0.500 0.819 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2HgP.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.85), 27.5\u00b0(0.44), 29.4\u00b0(0.37), 31.3\u00b0(1.0), 39.3\u00b0(0.35), 40.7\u00b0(0.35), 42.1\u00b0(0.29), 49.8\u00b0(0.35), 53.3\u00b0(0.27), 56.8\u00b0(0.11), 58.9\u00b0(0.11), 61.0\u00b0(0.13), 64.2\u00b0(0.09), 65.2\u00b0(0.15), 66.2\u00b0(0.26), 68.1\u00b0(0.08), 72.1\u00b0(0.13), 75.0\u00b0(0.15), 81.6\u00b0(0.16), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71595", "output": "3.24 3.24 6.08\n90 90 90\nBe 0.000 0.000 0.904\nBe 0.500 0.500 0.262\nHg 0.000 0.000 0.419\nP 0.500 0.500 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.36), 27.5\u00b0(0.25), 33.4\u00b0(0.11), 37.1\u00b0(1.0), 38.3\u00b0(0.05), 46.8\u00b0(0.1), 53.3\u00b0(0.12), 53.8\u00b0(0.07), 54.6\u00b0(0.05), 66.8\u00b0(0.2), 79.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178380", "output": "3.44 5.68 4.85\n64 90 72\nLi 0.993 0.015 0.908\nLi 0.257 0.485 0.675\nMg 0.742 0.516 0.159\nMg 0.508 0.984 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNi2Mo2H3O10.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.33), 17.7\u00b0(1.0), 19.1\u00b0(0.16), 24.7\u00b0(0.21), 25.6\u00b0(0.83), 27.6\u00b0(0.66), 29.6\u00b0(0.68), 31.5\u00b0(0.27), 32.3\u00b0(0.41), 34.8\u00b0(0.86), 35.7\u00b0(0.23), 39.2\u00b0(0.22), 41.0\u00b0(0.21), 53.0\u00b0(0.13), 53.6\u00b0(0.44), 54.1\u00b0(0.12), 57.1\u00b0(0.2), 59.2\u00b0(0.19), 59.6\u00b0(0.23), 62.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142411", "output": "5.60 5.60 7.54\n68 68 67\nNa 0.500 0.496 0.501\nNi 0.006 0.495 0.003\nNi 0.498 0.002 0.003\nMo 0.078 0.074 0.719\nMo 0.922 0.919 0.284\nH 0.524 0.520 0.985\nH 0.688 0.684 0.767\nH 0.314 0.310 0.228\nO 0.274 0.808 0.256\nO 0.811 0.270 0.257\nO 0.237 0.233 0.485\nO 0.764 0.760 0.520\nO 0.351 0.347 0.083\nO 0.831 0.828 0.111\nO 0.652 0.648 0.913\nO 0.190 0.722 0.746\nO 0.167 0.163 0.894\nO 0.726 0.186 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCe2S4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.3), 20.9\u00b0(0.16), 25.6\u00b0(1.0), 33.3\u00b0(0.98), 39.4\u00b0(0.53), 42.1\u00b0(0.06), 47.8\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52145", "output": "7.38 7.38 7.38\n109 109 108\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nCe 0.123 0.750 0.873\nCe 0.250 0.623 0.373\nCe 0.377 0.250 0.627\nCe 0.750 0.877 0.127\nS 0.002 0.857 0.503\nS -0.000 0.354 0.497\nS 0.143 0.146 0.146\nS 0.357 0.502 0.003\nS 0.646 0.643 0.646\nS 0.498 0.000 0.854\nS 0.500 0.998 0.354\nS 0.854 0.500 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScRuOs.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.12), 27.5\u00b0(0.16), 39.3\u00b0(1.0), 56.8\u00b0(0.17), 71.3\u00b0(0.34), 84.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191173", "output": "4.58 4.58 4.58\n60 59 60\nSc -0.000 -0.000 0.000\nRu 0.750 0.750 0.750\nOs 0.250 0.250 0.250\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2BiPd.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.34), 27.9\u00b0(0.29), 31.3\u00b0(1.0), 39.9\u00b0(0.7), 42.4\u00b0(0.22), 49.4\u00b0(0.19), 51.5\u00b0(0.06), 57.7\u00b0(0.11), 59.6\u00b0(0.2), 65.3\u00b0(0.21), 67.1\u00b0(0.22), 72.4\u00b0(0.12), 74.2\u00b0(0.1), 81.0\u00b0(0.06), 87.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68526", "output": "3.19 3.19 6.40\n90 90 90\nBe 0.000 0.000 0.007\nBe 0.500 0.500 0.816\nBi 0.000 0.000 0.526\nPd 0.500 0.500 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtI6.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.85), 14.9\u00b0(0.54), 16.7\u00b0(0.56), 26.5\u00b0(0.36), 27.6\u00b0(0.38), 28.1\u00b0(1.0), 30.1\u00b0(0.73), 30.6\u00b0(0.46), 33.7\u00b0(0.74), 34.6\u00b0(0.15), 37.9\u00b0(0.36), 39.8\u00b0(0.17), 40.5\u00b0(0.23), 45.8\u00b0(0.58), 46.8\u00b0(0.22), 49.1\u00b0(0.34), 52.5\u00b0(0.26), 58.1\u00b0(0.16), 59.5\u00b0(0.18), 81.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12887", "output": "7.52 7.52 11.88\n90 90 90\nK 0.500 0.000 0.750\nK 0.000 0.500 0.750\nK 0.500 0.000 0.250\nK 0.000 0.500 0.250\nPt 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nI 0.500 0.500 0.728\nI 0.000 0.000 0.772\nI 0.500 0.500 0.272\nI 0.000 0.000 0.228\nI 0.196 0.303 0.500\nI 0.303 0.804 0.500\nI 0.304 0.803 0.000\nI 0.803 0.696 0.000\nI 0.697 0.196 0.500\nI 0.696 0.197 0.000\nI 0.804 0.697 0.500\nI 0.197 0.304 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ScHgF6.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.4), 19.6\u00b0(0.61), 27.8\u00b0(1.0), 32.8\u00b0(0.41), 39.8\u00b0(0.44), 44.7\u00b0(0.09), 49.2\u00b0(0.38), 57.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103168", "output": "6.41 6.41 6.41\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSc 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nF 0.777 0.223 0.223\nF 0.223 0.223 0.777\nF 0.223 0.777 0.777\nF 0.223 0.777 0.223\nF 0.777 0.223 0.777\nF 0.777 0.777 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTcW.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.37), 29.7\u00b0(0.2), 39.0\u00b0(1.0), 40.4\u00b0(0.45), 44.4\u00b0(0.15), 53.6\u00b0(0.14), 54.2\u00b0(0.07), 58.5\u00b0(0.16), 69.7\u00b0(0.15), 72.6\u00b0(0.32), 83.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190612", "output": "5.55 5.55 5.55\n146 146 47\nSc 0.997 0.997 0.000\nTc 0.320 0.320 -0.000\nW 0.683 0.683 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSi2Cu2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.45), 31.9\u00b0(0.06), 35.2\u00b0(0.49), 35.9\u00b0(0.18), 36.7\u00b0(1.0), 45.8\u00b0(0.35), 51.2\u00b0(0.18), 59.0\u00b0(0.23), 59.5\u00b0(0.17), 65.1\u00b0(0.17), 66.7\u00b0(0.12), 78.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15357", "output": "3.97 3.97 5.73\n110 110 90\nEr 0.000 0.000 0.000\nSi 0.617 0.617 0.234\nSi 0.383 0.383 0.766\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2GaCo.\nThe XRD pattern shows main peaks at: 44.6\u00b0(1.0), 64.9\u00b0(0.15), 82.2\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17618", "output": "4.06 4.06 4.06\n59 59 60\nMn 0.000 0.000 0.000\nMn 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPS3.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.38), 16.8\u00b0(0.07), 17.4\u00b0(0.11), 27.4\u00b0(0.32), 29.7\u00b0(0.29), 30.7\u00b0(0.21), 32.4\u00b0(0.05), 34.7\u00b0(1.0), 36.4\u00b0(0.05), 47.8\u00b0(0.19), 52.0\u00b0(0.43), 56.0\u00b0(0.12), 59.8\u00b0(0.15), 64.0\u00b0(0.13), 85.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53581", "output": "6.09 6.09 6.80\n81 72 60\nMg 0.333 0.334 0.000\nMg 0.667 0.666 -0.000\nP 0.057 -0.000 0.830\nP 0.943 0.000 0.170\nS 0.242 0.000 0.250\nS 0.083 0.325 0.748\nS 0.592 0.325 0.252\nS 0.408 0.675 0.748\nS 0.758 -0.000 0.750\nS 0.917 0.675 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HN.\nThe XRD pattern shows main peaks at: 28.7\u00b0(1.0), 46.1\u00b0(0.52), 59.4\u00b0(0.06), 63.4\u00b0(0.25), 71.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134984", "output": "2.07 2.07 6.23\n90 90 90\nH 0.000 0.000 0.204\nH 0.500 0.500 0.796\nN 0.000 0.000 0.741\nN 0.500 0.500 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCoAs2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.23), 26.6\u00b0(0.08), 37.9\u00b0(1.0), 44.8\u00b0(0.14), 54.7\u00b0(0.17), 60.1\u00b0(0.06), 68.5\u00b0(0.34), 81.0\u00b0(0.1), 85.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51304", "output": "4.75 4.75 4.75\n60 60 60\nTl 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nAs 0.750 0.750 0.750\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbAsO3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.31), 24.4\u00b0(0.15), 25.4\u00b0(1.0), 26.2\u00b0(0.2), 26.7\u00b0(0.21), 27.3\u00b0(0.83), 27.6\u00b0(0.72), 28.4\u00b0(0.28), 31.9\u00b0(0.73), 32.8\u00b0(0.22), 33.6\u00b0(0.33), 33.8\u00b0(0.32), 39.9\u00b0(0.41), 42.5\u00b0(0.29), 43.2\u00b0(0.16), 44.0\u00b0(0.12), 48.2\u00b0(0.13), 49.0\u00b0(0.25), 50.6\u00b0(0.14), 63.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12005", "output": "4.54 5.48 13.08\n90 90 95\nSb 0.491 0.166 0.854\nSb 0.509 0.834 0.146\nSb 0.991 0.666 0.646\nSb 0.009 0.334 0.354\nAs 0.464 0.233 0.591\nAs 0.036 0.267 0.091\nAs 0.536 0.767 0.409\nAs 0.964 0.733 0.909\nO 0.432 0.053 0.708\nO 0.068 0.447 0.208\nO 0.402 0.539 0.639\nO 0.860 0.322 0.591\nO 0.640 0.178 0.091\nO 0.140 0.678 0.409\nO 0.360 0.822 0.909\nO 0.902 0.039 0.861\nO 0.598 0.461 0.361\nO 0.098 0.961 0.139\nO 0.932 0.553 0.792\nO 0.568 0.947 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 28.4\u00b0(0.91), 29.4\u00b0(1.0), 37.5\u00b0(0.19), 41.4\u00b0(0.35), 46.4\u00b0(0.1), 51.6\u00b0(0.37), 52.2\u00b0(0.21), 55.9\u00b0(0.33), 61.1\u00b0(0.13), 68.7\u00b0(0.15), 72.4\u00b0(0.15), 80.0\u00b0(0.11), 84.0\u00b0(0.09), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149287", "output": "6.07 6.07 7.82\n90 90 119\nRb 0.000 0.000 0.000\nRb 0.000 0.000 0.500\nRb 0.333 0.667 0.750\nRb 0.667 0.333 0.250\nTe 0.333 0.667 0.250\nTe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3AlO6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.12), 23.7\u00b0(0.13), 25.2\u00b0(0.45), 27.9\u00b0(0.1), 30.6\u00b0(1.0), 31.8\u00b0(0.37), 34.0\u00b0(0.32), 44.1\u00b0(0.27), 45.4\u00b0(0.31), 48.5\u00b0(0.12), 50.3\u00b0(0.12), 52.2\u00b0(0.25), 55.7\u00b0(0.11), 60.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148097", "output": "6.42 6.42 6.42\n92 92 92\nY 0.566 0.071 0.256\nY 0.744 0.434 0.929\nY 0.929 0.744 0.434\nY 0.071 0.256 0.566\nY 0.256 0.566 0.071\nY 0.434 0.929 0.744\nAl 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.210 0.545 0.418\nO 0.069 0.293 0.929\nO 0.582 0.790 0.455\nO 0.455 0.582 0.790\nO 0.545 0.418 0.210\nO 0.707 0.071 0.931\nO 0.931 0.707 0.071\nO 0.790 0.455 0.582\nO 0.293 0.929 0.069\nO 0.929 0.069 0.293\nO 0.418 0.210 0.545\nO 0.071 0.931 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Pd2Pt.\nThe XRD pattern shows main peaks at: 8.6\u00b0(0.25), 17.3\u00b0(0.06), 26.0\u00b0(0.39), 29.4\u00b0(0.58), 30.7\u00b0(0.06), 34.3\u00b0(0.05), 39.7\u00b0(1.0), 42.0\u00b0(0.42), 50.1\u00b0(0.26), 61.0\u00b0(0.15), 67.4\u00b0(0.1), 69.1\u00b0(0.1), 75.2\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194692", "output": "3.04 3.04 10.27\n90 90 90\nMg 0.000 0.000 -0.000\nMg 0.000 0.000 0.666\nMg 0.000 -0.000 0.334\nPd 0.500 0.500 0.834\nPd 0.500 0.500 0.166\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VMoN3.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.65), 13.9\u00b0(0.19), 18.4\u00b0(0.87), 19.9\u00b0(1.0), 21.5\u00b0(0.22), 23.2\u00b0(0.41), 24.2\u00b0(0.62), 27.2\u00b0(0.59), 31.2\u00b0(0.49), 34.7\u00b0(0.23), 35.1\u00b0(0.4), 36.4\u00b0(0.27), 37.4\u00b0(0.29), 37.9\u00b0(0.39), 38.1\u00b0(0.37), 41.7\u00b0(0.44), 43.5\u00b0(0.23), 44.9\u00b0(0.75), 53.4\u00b0(0.2), 57.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146233", "output": "7.90 5.19 10.99\n137 121 72\nV 0.560 0.704 0.358\nV 0.440 0.296 0.642\nV 0.620 0.817 0.709\nV 0.380 0.183 0.291\nMo 0.923 0.803 0.651\nMo 0.077 0.197 0.349\nMo 0.630 0.778 0.061\nMo 0.370 0.222 0.939\nN 0.119 0.296 0.870\nN 0.881 0.704 0.130\nN 0.412 0.183 0.130\nN 0.588 0.817 0.870\nN 0.140 0.362 0.276\nN 0.310 0.930 0.343\nN 0.195 0.570 0.645\nN 0.805 0.430 0.355\nN 0.444 0.236 0.792\nN 0.690 0.070 0.657\nN 0.860 0.638 0.724\nN 0.556 0.764 0.208"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSc2Zn3.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.08), 38.2\u00b0(1.0), 55.3\u00b0(0.14), 69.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190973", "output": "3.32 3.32 10.05\n90 90 90\nZr 0.500 0.500 0.500\nSc 0.500 0.500 0.833\nSc 0.500 0.500 0.167\nZn -0.000 0.000 -0.000\nZn 0.000 0.000 0.670\nZn -0.000 -0.000 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPO5.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.29), 25.7\u00b0(1.0), 27.6\u00b0(0.91), 29.3\u00b0(0.23), 38.1\u00b0(0.16), 39.5\u00b0(0.16), 44.4\u00b0(0.24), 47.7\u00b0(0.3), 48.6\u00b0(0.22), 49.9\u00b0(0.07), 52.9\u00b0(0.08), 56.0\u00b0(0.15), 57.1\u00b0(0.14), 60.9\u00b0(0.06), 63.6\u00b0(0.09), 64.4\u00b0(0.33), 77.5\u00b0(0.11), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152797", "output": "6.45 6.45 4.11\n90 90 90\nNb 0.250 0.250 0.780\nNb 0.750 0.750 0.220\nP 0.250 0.750 0.500\nP 0.750 0.250 0.500\nO 0.250 0.250 0.218\nO 0.750 0.750 0.782\nO 0.782 0.442 0.284\nO 0.718 0.058 0.284\nO 0.058 0.782 0.284\nO 0.442 0.718 0.284\nO 0.218 0.558 0.716\nO 0.282 0.942 0.716\nO 0.942 0.218 0.716\nO 0.558 0.282 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmMgTl2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.11), 23.7\u00b0(0.2), 33.7\u00b0(1.0), 41.6\u00b0(0.06), 48.5\u00b0(0.18), 60.3\u00b0(0.37), 71.0\u00b0(0.11), 80.9\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110024", "output": "5.31 5.31 5.31\n60 60 60\nPm 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CSF.\nThe XRD pattern shows main peaks at: 11.6\u00b0(1.0), 24.5\u00b0(0.87), 27.2\u00b0(0.46), 34.9\u00b0(0.3), 36.9\u00b0(0.19), 50.2\u00b0(0.09), 51.7\u00b0(0.06), 54.3\u00b0(0.11), 56.6\u00b0(0.11), 58.0\u00b0(0.09), 60.4\u00b0(0.07), 77.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134354", "output": "3.64 3.64 7.63\n90 90 90\nC 0.000 0.000 0.207\nS 0.000 0.000 0.004\nF 0.000 0.000 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4FePd.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.26), 26.0\u00b0(0.16), 30.6\u00b0(1.0), 32.0\u00b0(0.55), 37.1\u00b0(0.13), 40.5\u00b0(0.07), 45.8\u00b0(0.07), 48.8\u00b0(0.37), 53.4\u00b0(0.36), 56.1\u00b0(0.06), 62.8\u00b0(0.14), 63.6\u00b0(0.25), 75.2\u00b0(0.24), 78.9\u00b0(0.06), 87.0\u00b0(0.07), 87.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66522", "output": "6.86 6.86 6.86\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nFe 0.250 0.250 0.250\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Mg3Si4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.41), 20.5\u00b0(0.27), 21.5\u00b0(0.43), 22.7\u00b0(0.2), 26.4\u00b0(0.6), 28.1\u00b0(0.15), 30.3\u00b0(0.65), 30.8\u00b0(0.68), 31.3\u00b0(1.0), 32.5\u00b0(0.11), 33.1\u00b0(0.36), 38.9\u00b0(0.42), 43.2\u00b0(0.15), 44.6\u00b0(0.3), 49.7\u00b0(0.1), 50.4\u00b0(0.2), 51.8\u00b0(0.06), 56.6\u00b0(0.14), 59.5\u00b0(0.11), 65.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173239", "output": "4.63 6.51 15.72\n94 90 110\nBa 0.158 0.316 0.590\nBa 0.842 0.684 0.410\nBa 0.059 0.118 0.866\nBa 0.941 0.882 0.134\nMg 0.338 0.675 0.795\nMg 0.662 0.325 0.205\nMg 0.894 0.787 0.654\nMg 0.106 0.213 0.346\nMg 0.780 0.561 0.931\nMg 0.220 0.439 0.069\nSi 0.721 0.442 0.755\nSi 0.438 0.876 0.557\nSi 0.400 0.800 0.970\nSi 0.600 0.200 0.030\nSi 0.477 0.954 0.295\nSi 0.523 0.046 0.705\nSi 0.562 0.124 0.443\nSi 0.279 0.558 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y5Ir2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 22.7\u00b0(0.24), 24.1\u00b0(0.42), 30.2\u00b0(0.17), 31.8\u00b0(0.82), 32.9\u00b0(0.42), 34.4\u00b0(0.17), 35.0\u00b0(0.25), 35.5\u00b0(0.45), 36.0\u00b0(0.6), 37.4\u00b0(0.24), 38.3\u00b0(0.27), 40.2\u00b0(0.68), 41.5\u00b0(0.25), 44.3\u00b0(0.15), 46.6\u00b0(0.27), 47.1\u00b0(0.13), 47.8\u00b0(0.15), 53.1\u00b0(0.17), 63.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152932", "output": "8.53 8.53 7.19\n83 83 44\nY 0.024 0.791 0.419\nY 0.209 0.976 0.081\nY 0.976 0.209 0.581\nY 0.791 0.024 0.919\nY 0.349 0.212 0.316\nY 0.788 0.651 0.184\nY 0.651 0.788 0.684\nY 0.212 0.349 0.816\nY 0.571 0.429 0.250\nY 0.429 0.571 0.750\nIr 0.175 0.604 0.074\nIr 0.396 0.825 0.426\nIr 0.825 0.396 0.926\nIr 0.604 0.175 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLi2Ge.\nThe XRD pattern shows main peaks at: 26.1\u00b0(1.0), 37.2\u00b0(0.98), 46.0\u00b0(0.21), 53.7\u00b0(0.16), 60.6\u00b0(0.18), 67.1\u00b0(0.25), 79.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81530", "output": "11.83 8.37 8.37\n33 19 19\nSr 0.500 -0.000 0.000\nLi 0.751 1.000 1.000\nLi 0.249 0.000 0.000\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2MgSn.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.11), 23.3\u00b0(0.14), 33.2\u00b0(1.0), 39.2\u00b0(0.07), 47.7\u00b0(0.19), 53.8\u00b0(0.06), 59.4\u00b0(0.41), 69.8\u00b0(0.13), 79.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40942", "output": "5.39 5.39 5.39\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nMg 0.250 0.250 0.250\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmW3.\nThe XRD pattern shows main peaks at: 37.6\u00b0(0.54), 38.5\u00b0(1.0), 54.2\u00b0(0.19), 56.9\u00b0(0.08), 68.4\u00b0(0.37), 70.2\u00b0(0.18), 80.2\u00b0(0.06), 82.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127674", "output": "3.24 4.79 4.79\n90 90 90\nPm 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2NbSn.\nThe XRD pattern shows main peaks at: 35.9\u00b0(1.0), 38.5\u00b0(0.41), 47.5\u00b0(0.12), 55.5\u00b0(0.14), 62.7\u00b0(0.21), 67.9\u00b0(0.32), 76.0\u00b0(0.12), 80.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187298", "output": "3.83 4.68 4.68\n90 90 90\nNb 0.500 0.500 0.500\nSn 0.500 0.000 -0.000\nZr 0.000 0.000 0.500\nZr 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBiAs.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.27), 29.2\u00b0(1.0), 35.8\u00b0(0.58), 41.6\u00b0(0.23), 42.0\u00b0(0.13), 46.8\u00b0(0.28), 56.3\u00b0(0.33), 60.3\u00b0(0.26), 64.3\u00b0(0.1), 69.0\u00b0(0.09), 75.8\u00b0(0.07), 79.8\u00b0(0.13), 83.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180223", "output": "5.02 5.02 4.30\n90 90 120\nSr 0.000 0.000 -0.000\nBi 0.667 0.333 0.500\nAs 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAlFe.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.67), 31.4\u00b0(0.06), 40.3\u00b0(1.0), 43.2\u00b0(0.57), 50.4\u00b0(0.1), 54.4\u00b0(0.08), 60.6\u00b0(0.28), 65.5\u00b0(0.05), 68.5\u00b0(0.09), 71.1\u00b0(0.08), 77.3\u00b0(0.3), 79.3\u00b0(0.1), 81.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180954", "output": "4.19 4.19 2.85\n90 90 120\nTa 0.000 0.000 0.000\nAl 0.333 0.667 0.500\nFe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsP2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.43), 34.9\u00b0(0.39), 36.7\u00b0(1.0), 41.1\u00b0(0.15), 42.6\u00b0(0.08), 51.5\u00b0(0.7), 56.2\u00b0(0.07), 57.5\u00b0(0.06), 66.1\u00b0(0.15), 69.0\u00b0(0.07), 76.9\u00b0(0.21), 78.0\u00b0(0.11), 85.3\u00b0(0.17), 88.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120382", "output": "4.90 4.90 2.57\n90 90 120\nAs 0.000 0.000 0.000\nP 0.333 0.667 0.000\nP 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbPrF6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.14), 18.1\u00b0(0.52), 25.6\u00b0(1.0), 36.6\u00b0(0.5), 41.1\u00b0(0.27), 45.2\u00b0(0.44), 52.7\u00b0(0.32), 65.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105691", "output": "6.95 6.95 6.95\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nF 0.767 0.233 0.233\nF 0.233 0.233 0.767\nF 0.233 0.767 0.767\nF 0.233 0.767 0.233\nF 0.767 0.233 0.767\nF 0.767 0.767 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgC2O4.\nThe XRD pattern shows main peaks at: 24.6\u00b0(1.0), 34.8\u00b0(0.3), 36.0\u00b0(0.09), 37.8\u00b0(0.11), 38.8\u00b0(0.56), 40.0\u00b0(0.13), 40.9\u00b0(0.23), 42.5\u00b0(0.16), 50.5\u00b0(0.19), 52.1\u00b0(0.13), 53.5\u00b0(0.14), 58.5\u00b0(0.09), 63.6\u00b0(0.07), 65.3\u00b0(0.07), 69.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33678", "output": "5.76 4.99 5.43\n90 114 90\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nC 0.089 0.877 0.545\nC 0.411 0.377 0.955\nC 0.589 0.623 0.045\nC 0.911 0.123 0.455\nO 0.128 0.778 0.772\nO 0.180 0.791 0.382\nO 0.372 0.278 0.728\nO 0.320 0.291 0.118\nO 0.680 0.709 0.882\nO 0.628 0.722 0.272\nO 0.820 0.209 0.618\nO 0.872 0.222 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3Tc5.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.27), 29.9\u00b0(0.27), 37.0\u00b0(0.25), 38.0\u00b0(0.15), 39.0\u00b0(0.71), 39.4\u00b0(0.11), 40.5\u00b0(0.09), 41.8\u00b0(0.34), 42.7\u00b0(0.49), 43.6\u00b0(1.0), 46.2\u00b0(0.51), 62.1\u00b0(0.09), 63.0\u00b0(0.11), 66.1\u00b0(0.1), 68.0\u00b0(0.19), 69.4\u00b0(0.15), 70.4\u00b0(0.17), 71.3\u00b0(0.35), 78.7\u00b0(0.09), 84.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154455", "output": "7.12 7.12 7.12\n96 96 140\nSi 0.330 0.830 0.161\nSi 0.670 0.170 0.839\nSi 0.830 0.670 0.500\nSi 0.170 0.330 0.500\nSi 0.250 0.250 0.000\nSi 0.750 0.750 0.000\nTc 0.778 0.925 0.702\nTc 0.222 0.075 0.298\nTc 0.925 0.222 0.147\nTc 0.075 0.778 0.853\nTc 0.278 0.575 0.853\nTc 0.722 0.425 0.147\nTc 0.425 0.278 0.702\nTc 0.575 0.722 0.298\nTc 0.750 0.250 0.500\nTc 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPt2.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.54), 31.9\u00b0(0.94), 44.0\u00b0(1.0), 45.7\u00b0(0.47), 55.3\u00b0(0.4), 61.1\u00b0(0.09), 66.6\u00b0(0.14), 70.6\u00b0(0.2), 74.5\u00b0(0.17), 75.8\u00b0(0.16), 79.6\u00b0(0.19), 83.3\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19662", "output": "3.97 3.97 4.13\n118 118 89\nSi 0.000 0.000 0.000\nPt 0.750 0.250 0.500\nPt 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeVCl.\nThe XRD pattern shows main peaks at: 20.6\u00b0(1.0), 32.7\u00b0(0.4), 39.0\u00b0(0.36), 40.6\u00b0(0.17), 41.9\u00b0(0.27), 49.7\u00b0(0.09), 53.0\u00b0(0.22), 54.2\u00b0(0.24), 60.8\u00b0(0.1), 63.7\u00b0(0.09), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117670", "output": "4.52 4.54 2.74\n90 90 71\nBe 0.387 0.014 0.000\nV -0.078 -0.123 0.000\nCl -0.053 0.374 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuPb.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.09), 31.2\u00b0(0.37), 38.2\u00b0(1.0), 44.0\u00b0(0.15), 54.9\u00b0(0.16), 55.5\u00b0(0.22), 69.4\u00b0(0.17), 73.4\u00b0(0.18), 77.0\u00b0(0.14), 81.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128182", "output": "3.31 3.31 4.12\n90 90 119\nRu 0.333 0.667 0.250\nPb 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AgSbBr6.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.36), 22.6\u00b0(0.35), 27.7\u00b0(0.45), 32.1\u00b0(1.0), 46.1\u00b0(0.71), 57.3\u00b0(0.25), 67.2\u00b0(0.12), 76.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105671", "output": "7.88 7.88 7.88\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nBr 0.749 0.251 0.251\nBr 0.251 0.251 0.749\nBr 0.251 0.749 0.749\nBr 0.251 0.749 0.251\nBr 0.749 0.251 0.749\nBr 0.749 0.749 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcMoW2.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.1), 40.5\u00b0(1.0), 58.6\u00b0(0.17), 73.6\u00b0(0.32), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189430", "output": "4.46 4.46 4.46\n60 60 60\nMo -0.000 -0.000 -0.000\nTc 0.500 0.500 0.500\nW 0.250 0.250 0.250\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3LaNb3O12.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.06), 29.1\u00b0(1.0), 31.3\u00b0(0.72), 43.2\u00b0(0.56), 50.1\u00b0(0.25), 54.3\u00b0(0.38), 55.6\u00b0(0.2), 60.2\u00b0(0.1), 65.2\u00b0(0.14), 69.4\u00b0(0.12), 72.9\u00b0(0.14), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176412", "output": "5.72 5.72 9.72\n72 72 60\nSr 0.141 0.141 0.578\nSr 0.859 0.859 0.423\nSr 0.285 0.285 0.144\nLa 0.714 0.714 0.858\nNb 0.424 0.424 0.728\nNb 0.575 0.575 0.274\nNb 0.999 0.999 0.004\nO 0.112 0.692 0.641\nO 0.692 0.554 0.641\nO 0.554 0.112 0.641\nO 0.879 0.309 0.364\nO 0.309 0.448 0.364\nO 0.448 0.879 0.364\nO 0.300 0.849 0.114\nO 0.849 0.736 0.114\nO 0.736 0.300 0.114\nO 0.706 0.139 0.878\nO 0.139 0.277 0.878\nO 0.277 0.706 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaI4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.23), 22.3\u00b0(0.29), 24.9\u00b0(0.07), 31.5\u00b0(1.0), 37.4\u00b0(0.08), 39.0\u00b0(0.11), 44.8\u00b0(0.08), 45.5\u00b0(0.18), 51.2\u00b0(0.09), 56.0\u00b0(0.17), 56.4\u00b0(0.37), 65.8\u00b0(0.11), 66.3\u00b0(0.06), 75.3\u00b0(0.12), 83.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105699", "output": "5.64 5.64 8.09\n90 90 90\nBa 0.500 0.500 0.000\nCa 0.000 0.000 0.500\nI 0.000 0.500 0.265\nI 0.500 0.000 0.265\nI 0.000 0.500 0.735\nI 0.500 0.000 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuNiGe3.\nThe XRD pattern shows main peaks at: 8.2\u00b0(0.08), 16.5\u00b0(0.07), 25.1\u00b0(0.09), 30.1\u00b0(0.05), 33.6\u00b0(1.0), 36.6\u00b0(0.06), 37.7\u00b0(0.13), 40.3\u00b0(0.07), 43.1\u00b0(0.09), 43.8\u00b0(0.2), 44.3\u00b0(0.23), 45.0\u00b0(0.23), 56.6\u00b0(0.14), 64.6\u00b0(0.13), 65.0\u00b0(0.15), 74.7\u00b0(0.09), 75.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178161", "output": "4.03 4.09 10.96\n100 90 90\nLu 0.500 0.831 0.662\nLu 0.500 0.169 0.338\nNi 0.000 0.612 0.225\nNi -0.000 0.388 0.775\nGe -0.000 0.717 0.435\nGe 0.000 0.283 0.565\nGe 0.500 0.558 0.115\nGe 0.500 0.442 0.885\nGe -0.000 0.942 0.884\nGe 0.000 0.058 0.116"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCrSe2O.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.45), 30.7\u00b0(0.09), 32.6\u00b0(1.0), 34.5\u00b0(0.88), 36.0\u00b0(0.06), 37.8\u00b0(0.2), 39.4\u00b0(0.21), 40.9\u00b0(0.26), 43.7\u00b0(0.08), 45.5\u00b0(0.07), 46.9\u00b0(0.3), 52.1\u00b0(0.07), 55.7\u00b0(0.16), 56.9\u00b0(0.09), 58.2\u00b0(0.23), 60.6\u00b0(0.1), 61.8\u00b0(0.1), 79.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171437", "output": "3.87 6.13 8.29\n90 90 108\nLa 0.728 0.457 0.300\nLa 0.272 0.543 0.700\nCr -0.000 -0.000 0.500\nCr 0.500 -0.000 0.000\nSe 0.863 0.727 0.970\nSe 0.137 0.273 0.030\nSe 0.545 0.090 0.699\nSe 0.455 0.910 0.301\nO 0.838 0.676 0.557\nO 0.162 0.324 0.443"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTlF3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.61), 30.8\u00b0(1.0), 38.0\u00b0(0.5), 44.1\u00b0(0.33), 49.7\u00b0(0.32), 54.8\u00b0(0.42), 64.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36985", "output": "4.10 4.10 4.10\n90 90 90\nMg 0.500 0.512 0.502\nTl -0.000 0.012 0.002\nF 0.000 0.512 0.502\nF 0.500 0.012 0.502\nF 0.500 0.512 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2ZnO4.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.39), 35.3\u00b0(1.0), 42.9\u00b0(0.11), 56.7\u00b0(0.31), 62.2\u00b0(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11518", "output": "5.97 5.97 5.97\n90 119 119\nV 0.000 -0.000 0.500\nV 0.500 0.000 0.500\nV 0.500 0.000 0.000\nV -0.000 0.500 0.500\nZn 0.750 0.625 0.875\nZn 0.250 0.375 0.125\nO 0.480 0.220 0.740\nO 0.980 0.240 0.720\nO 0.520 0.240 0.260\nO 0.980 0.240 0.260\nO 0.480 0.760 0.740\nO 0.020 0.760 0.740\nO 0.520 0.780 0.260\nO 0.020 0.760 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2CdC.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.17), 24.7\u00b0(0.14), 33.3\u00b0(0.2), 33.9\u00b0(0.16), 35.6\u00b0(0.06), 38.4\u00b0(1.0), 59.6\u00b0(0.18), 73.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16220", "output": "3.10 3.10 14.42\n90 90 120\nTi 0.667 0.333 0.578\nTi 0.333 0.667 0.422\nTi 0.333 0.667 0.078\nTi 0.667 0.333 0.922\nCd 0.667 0.333 0.250\nCd 0.333 0.667 0.750\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CoSi3.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.07), 25.4\u00b0(0.32), 33.1\u00b0(1.0), 42.6\u00b0(0.11), 44.7\u00b0(0.31), 50.2\u00b0(0.1), 52.1\u00b0(0.05), 56.7\u00b0(0.2), 63.5\u00b0(0.2), 75.0\u00b0(0.18), 82.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110554", "output": "4.06 4.06 8.48\n90 90 120\nNd 0.333 0.667 0.242\nNd 0.333 0.667 0.758\nCo 0.667 0.333 0.000\nSi 0.667 0.333 0.500\nSi 0.000 0.000 0.000\nSi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnW.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.34), 27.6\u00b0(0.28), 29.3\u00b0(0.13), 31.4\u00b0(0.18), 39.5\u00b0(0.58), 40.7\u00b0(1.0), 42.3\u00b0(0.11), 49.9\u00b0(0.12), 53.3\u00b0(0.07), 57.1\u00b0(0.19), 60.8\u00b0(0.08), 64.6\u00b0(0.06), 65.5\u00b0(0.06), 68.1\u00b0(0.05), 72.5\u00b0(0.35), 75.0\u00b0(0.16), 85.0\u00b0(0.06), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189973", "output": "3.23 3.23 6.09\n90 90 90\nZn 0.500 0.500 0.500\nW 0.500 0.500 0.000\nTi -0.000 -0.000 0.760\nTi 0.000 0.000 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZnO.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.14), 34.6\u00b0(1.0), 46.5\u00b0(0.09), 52.8\u00b0(0.21), 62.3\u00b0(0.15), 64.8\u00b0(0.26), 86.1\u00b0(0.06), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184622", "output": "3.47 3.47 5.15\n90 90 120\nSc 0.667 0.333 0.500\nZn 0.000 0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O3F9.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 33.9\u00b0(0.16), 35.4\u00b0(0.06), 41.0\u00b0(0.18), 49.8\u00b0(0.14), 55.1\u00b0(0.18), 57.2\u00b0(0.09), 63.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132905", "output": "5.29 5.29 8.76\n74 74 57\nV 0.755 0.466 0.626\nV 0.534 0.245 0.374\nV 0.220 0.021 0.128\nV 0.979 0.780 0.872\nO 0.718 0.282 0.500\nO 0.833 0.160 0.794\nO 0.840 0.167 0.206\nF 0.324 0.681 0.304\nF 0.319 0.676 0.696\nF 0.759 0.727 0.752\nF 0.179 0.327 0.552\nF 0.181 0.324 0.941\nF 0.273 0.241 0.248\nF 0.239 0.761 -0.000\nF 0.676 0.819 0.059\nF 0.673 0.821 0.448"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Mn3V2H2O10.\nThe XRD pattern shows main peaks at: 12.2\u00b0(1.0), 23.5\u00b0(0.33), 24.5\u00b0(0.15), 26.0\u00b0(0.33), 29.2\u00b0(0.18), 31.9\u00b0(0.57), 33.6\u00b0(0.53), 34.1\u00b0(0.67), 34.5\u00b0(0.33), 37.9\u00b0(0.36), 39.8\u00b0(0.12), 44.0\u00b0(0.15), 45.2\u00b0(0.21), 47.9\u00b0(0.17), 50.2\u00b0(0.11), 57.4\u00b0(0.14), 58.6\u00b0(0.16), 60.0\u00b0(0.17), 60.7\u00b0(0.16), 61.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155063", "output": "8.13 8.13 5.36\n75 75 44\nK 0.237 0.237 0.703\nK 0.763 0.763 0.297\nMn 0.000 0.000 0.000\nMn 0.264 0.736 0.500\nMn 0.736 0.264 0.500\nV 0.379 0.379 0.091\nV 0.621 0.621 0.909\nH 0.858 0.858 0.755\nH 0.142 0.142 0.245\nO 0.074 0.074 0.282\nO 0.655 0.180 0.222\nO 0.180 0.655 0.222\nO 0.345 0.820 0.778\nO 0.738 0.738 0.817\nO 0.262 0.262 0.183\nO 0.583 0.583 0.253\nO 0.417 0.417 0.747\nO 0.926 0.926 0.718\nO 0.820 0.345 0.778"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPdSe.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.1), 31.7\u00b0(1.0), 33.1\u00b0(0.43), 45.4\u00b0(0.39), 46.4\u00b0(0.68), 57.3\u00b0(0.36), 66.1\u00b0(0.13), 75.2\u00b0(0.16), 75.9\u00b0(0.15), 84.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113581", "output": "2.83 2.83 8.13\n90 90 90\nCd 0.000 0.000 0.015\nPd 0.000 0.000 0.346\nSe 0.000 0.000 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiSbF6.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.9), 21.0\u00b0(0.3), 29.9\u00b0(1.0), 35.2\u00b0(0.64), 42.8\u00b0(0.63), 53.0\u00b0(0.35), 62.1\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104803", "output": "5.98 5.98 5.98\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nF 0.741 0.259 0.259\nF 0.259 0.259 0.741\nF 0.259 0.741 0.741\nF 0.259 0.741 0.259\nF 0.741 0.259 0.741\nF 0.741 0.741 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAs.\nThe XRD pattern shows main peaks at: 27.0\u00b0(1.0), 31.2\u00b0(0.17), 44.8\u00b0(0.6), 53.1\u00b0(0.42), 65.2\u00b0(0.1), 71.9\u00b0(0.15), 82.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120123", "output": "5.72 8.09 4.05\n60 45 45\nAl 0.855 0.031 0.022\nAl -0.144 0.531 0.022\nAs 0.106 0.281 0.522\nAs 0.106 0.781 0.522"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDyIn2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.38), 35.2\u00b0(1.0), 41.5\u00b0(0.2), 50.6\u00b0(0.18), 55.5\u00b0(0.09), 63.1\u00b0(0.38), 67.4\u00b0(0.07), 74.3\u00b0(0.11), 78.4\u00b0(0.06), 85.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39423", "output": "5.10 5.10 5.10\n60 60 60\nLi 0.750 0.750 0.750\nDy 0.250 0.250 0.250\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4FeO5.\nThe XRD pattern shows main peaks at: 35.6\u00b0(0.97), 40.6\u00b0(0.53), 41.7\u00b0(1.0), 59.6\u00b0(0.14), 60.5\u00b0(0.27), 72.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106777", "output": "11.32 11.32 11.32\n164 164 22\nMn 0.404 0.404 -0.000\nMn 0.801 0.801 -0.000\nMn 0.199 0.199 -0.000\nMn 0.596 0.596 -0.000\nFe 0.000 0.000 0.000\nO 0.100 0.100 -0.000\nO 0.500 0.500 -0.000\nO 0.900 0.900 0.000\nO 0.301 0.301 -0.000\nO 0.699 0.699 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNb.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.11), 34.0\u00b0(0.28), 35.5\u00b0(0.24), 38.5\u00b0(1.0), 50.0\u00b0(0.2), 60.8\u00b0(0.17), 65.8\u00b0(0.21), 72.5\u00b0(0.19), 74.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123751", "output": "3.05 3.05 5.05\n90 90 120\nHf 0.333 0.667 0.750\nNb 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn6O5F7.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.97), 27.6\u00b0(1.0), 34.7\u00b0(0.65), 38.3\u00b0(0.08), 39.6\u00b0(0.22), 40.1\u00b0(0.13), 42.9\u00b0(0.06), 52.4\u00b0(0.18), 53.0\u00b0(0.43), 53.8\u00b0(0.2), 55.5\u00b0(0.17), 57.0\u00b0(0.16), 58.9\u00b0(0.2), 66.0\u00b0(0.11), 66.9\u00b0(0.11), 68.7\u00b0(0.17), 85.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43858", "output": "4.56 5.63 7.86\n86 89 88\nMn 0.495 0.502 0.006\nMn 0.532 0.808 0.646\nMn 0.499 0.172 0.340\nMn 0.004 0.351 0.699\nMn 0.977 0.660 0.312\nMn 0.006 0.996 0.996\nO 0.198 0.283 0.908\nO 0.307 0.459 0.233\nO 0.701 0.878 0.425\nO 0.696 0.534 0.780\nO 0.807 0.716 0.093\nF 0.792 0.365 0.462\nF 0.777 0.034 0.769\nF 0.730 0.203 0.113\nF 0.282 0.137 0.578\nF 0.280 0.798 0.869\nF 0.190 0.637 0.546\nF 0.227 0.967 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Ir2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.21), 23.5\u00b0(0.14), 30.9\u00b0(0.06), 34.8\u00b0(0.14), 35.9\u00b0(1.0), 44.2\u00b0(0.32), 48.2\u00b0(0.13), 58.4\u00b0(0.19), 64.3\u00b0(0.1), 64.8\u00b0(0.17), 75.9\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15309", "output": "4.10 4.10 5.76\n110 110 89\nDy 0.000 0.000 0.000\nSi 0.621 0.621 0.242\nSi 0.379 0.379 0.758\nIr 0.250 0.750 0.500\nIr 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.18), 28.2\u00b0(1.0), 30.1\u00b0(0.25), 37.2\u00b0(0.09), 43.1\u00b0(0.18), 48.6\u00b0(0.3), 52.3\u00b0(0.29), 58.3\u00b0(0.07), 61.7\u00b0(0.1), 62.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22639", "output": "5.93 5.93 6.40\n117 117 90\nSi 0.750 -0.000 -0.000\nSi 0.250 -0.000 -0.000\nSe 0.124 0.343 0.249\nSe 0.876 0.657 0.751\nSe 0.376 0.095 0.751\nSe 0.624 0.905 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2SeO2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.19), 30.1\u00b0(0.68), 33.5\u00b0(1.0), 34.8\u00b0(0.29), 43.1\u00b0(0.33), 48.9\u00b0(0.16), 52.8\u00b0(0.05), 55.7\u00b0(0.48), 62.7\u00b0(0.11), 71.1\u00b0(0.13), 73.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29381", "output": "4.19 4.19 5.99\n110 110 90\nBi 0.689 0.689 0.380\nBi 0.311 0.311 0.620\nSe -0.000 -0.000 0.000\nO 0.500 -0.000 0.000\nO 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAu3.\nThe XRD pattern shows main peaks at: 33.7\u00b0(0.26), 35.0\u00b0(0.09), 35.8\u00b0(0.37), 38.3\u00b0(1.0), 39.5\u00b0(0.49), 49.9\u00b0(0.16), 50.9\u00b0(0.07), 59.4\u00b0(0.1), 62.0\u00b0(0.16), 65.9\u00b0(0.2), 66.7\u00b0(0.1), 71.3\u00b0(0.11), 73.7\u00b0(0.35), 76.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63758", "output": "5.02 5.12 6.22\n90 90 90\nDy 0.000 0.659 0.000\nDy 0.500 0.341 0.500\nAu 0.000 0.164 0.256\nAu 0.000 0.164 0.744\nAu 0.500 0.836 0.244\nAu 0.500 0.836 0.756\nAu 0.500 0.333 0.000\nAu 0.000 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3Pd.\nThe XRD pattern shows main peaks at: 36.0\u00b0(0.25), 38.2\u00b0(0.28), 40.9\u00b0(1.0), 53.5\u00b0(0.15), 64.7\u00b0(0.16), 70.9\u00b0(0.18), 77.7\u00b0(0.2), 79.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108610", "output": "5.76 5.76 4.71\n90 90 120\nAg 0.832 0.168 0.750\nAg 0.336 0.168 0.750\nAg 0.832 0.664 0.750\nAg 0.168 0.832 0.250\nAg 0.664 0.832 0.250\nAg 0.168 0.336 0.250\nPd 0.667 0.333 0.250\nPd 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeIn2Br.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.25), 27.8\u00b0(0.08), 28.7\u00b0(0.58), 29.4\u00b0(1.0), 33.9\u00b0(0.99), 39.7\u00b0(0.55), 40.3\u00b0(0.16), 48.2\u00b0(0.14), 49.7\u00b0(0.49), 57.1\u00b0(0.19), 65.4\u00b0(0.2), 65.7\u00b0(0.17), 68.3\u00b0(0.26), 72.4\u00b0(0.05), 78.1\u00b0(0.07), 85.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71495", "output": "3.21 3.21 9.34\n90 90 90\nBe 0.000 0.000 0.520\nIn 0.000 0.000 0.015\nIn 0.500 0.500 0.306\nBr 0.500 0.500 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2ZnGa.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.21), 35.6\u00b0(1.0), 44.0\u00b0(0.06), 51.3\u00b0(0.18), 57.9\u00b0(0.08), 64.0\u00b0(0.37), 75.4\u00b0(0.1), 86.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38833", "output": "5.04 5.04 5.04\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBi.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.14), 36.0\u00b0(1.0), 44.5\u00b0(0.05), 51.9\u00b0(0.16), 58.5\u00b0(0.07), 64.8\u00b0(0.33), 76.4\u00b0(0.12), 87.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129332", "output": "3.53 3.53 3.53\n90 90 90\nNb 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3In.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.23), 30.5\u00b0(0.2), 37.6\u00b0(1.0), 43.6\u00b0(0.46), 49.1\u00b0(0.11), 54.2\u00b0(0.08), 63.4\u00b0(0.29), 67.8\u00b0(0.05), 76.1\u00b0(0.35), 80.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101034", "output": "4.15 4.15 4.15\n90 90 90\nTi 0.000 0.500 0.500\nTi 0.500 0.000 0.500\nTi 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr4S3N2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.08), 14.6\u00b0(0.08), 19.1\u00b0(0.18), 28.7\u00b0(0.32), 32.1\u00b0(0.16), 32.5\u00b0(0.29), 34.5\u00b0(1.0), 40.2\u00b0(0.17), 41.1\u00b0(0.2), 46.6\u00b0(0.23), 47.9\u00b0(0.08), 49.7\u00b0(0.14), 51.7\u00b0(0.14), 52.4\u00b0(0.14), 56.2\u00b0(0.1), 60.1\u00b0(0.07), 60.9\u00b0(0.07), 68.1\u00b0(0.07), 72.8\u00b0(0.09), 78.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111392", "output": "6.30 3.49 9.42\n90 52 73\nZr 0.231 0.885 0.652\nZr 0.769 0.115 0.348\nZr 0.592 0.704 0.100\nZr 0.408 0.296 0.900\nS 0.000 0.000 0.000\nS 0.826 0.587 0.737\nS 0.174 0.413 0.263\nN 0.547 0.727 0.364\nN 0.453 0.273 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InF2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.35), 20.9\u00b0(1.0), 26.5\u00b0(0.25), 28.1\u00b0(0.28), 32.6\u00b0(0.4), 33.9\u00b0(0.27), 37.8\u00b0(0.18), 39.0\u00b0(0.51), 42.5\u00b0(0.15), 43.6\u00b0(0.22), 46.7\u00b0(0.19), 50.7\u00b0(0.09), 51.7\u00b0(0.19), 54.5\u00b0(0.18), 58.1\u00b0(0.23), 62.4\u00b0(0.21), 65.0\u00b0(0.13), 69.0\u00b0(0.07), 72.2\u00b0(0.09), 74.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135241", "output": "4.76 4.26 3.37\n90 90 90\nIn 0.410 0.000 0.000\nF -0.005 0.000 0.716\nF -0.005 0.000 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn3CrO8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 36.9\u00b0(0.38), 38.5\u00b0(0.1), 44.4\u00b0(0.69), 48.5\u00b0(0.12), 58.3\u00b0(0.15), 63.9\u00b0(0.19), 65.4\u00b0(0.18), 68.6\u00b0(0.13), 82.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140714", "output": "5.71 5.71 5.83\n60 60 59\nLi 0.000 0.000 0.000\nLi 0.500 -0.000 0.000\nLi 0.000 0.500 -0.000\nMn 0.500 0.500 0.500\nMn -0.000 0.500 0.500\nMn 0.500 0.000 0.500\nCr -0.000 0.000 0.500\nO 0.743 0.743 0.270\nO 0.240 0.240 0.282\nO 0.738 0.240 0.282\nO 0.257 0.257 0.730\nO 0.240 0.738 0.282\nO 0.760 0.760 0.718\nO 0.262 0.760 0.718\nO 0.760 0.262 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuHF4.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.8), 24.4\u00b0(0.72), 25.0\u00b0(0.63), 27.7\u00b0(0.75), 28.2\u00b0(0.59), 31.7\u00b0(0.65), 37.2\u00b0(0.44), 37.7\u00b0(0.24), 38.8\u00b0(1.0), 44.1\u00b0(0.12), 47.0\u00b0(0.47), 49.9\u00b0(0.63), 51.4\u00b0(0.36), 51.8\u00b0(0.11), 53.8\u00b0(0.11), 57.0\u00b0(0.11), 57.6\u00b0(0.14), 58.3\u00b0(0.22), 60.9\u00b0(0.15), 65.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179926", "output": "3.83 4.42 3.73\n103 83 76\nCu 0.500 0.500 0.500\nH 0.000 -0.000 -0.000\nF 0.945 0.206 0.279\nF 0.575 0.741 0.201\nF 0.425 0.259 0.799\nF 0.055 0.794 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHg.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.29), 32.0\u00b0(1.0), 38.9\u00b0(0.57), 45.3\u00b0(0.19), 45.6\u00b0(0.18), 46.1\u00b0(0.21), 51.7\u00b0(0.3), 56.6\u00b0(0.2), 65.7\u00b0(0.12), 66.2\u00b0(0.18), 66.9\u00b0(0.12), 71.0\u00b0(0.1), 75.7\u00b0(0.09), 76.4\u00b0(0.08), 79.8\u00b0(0.08), 83.4\u00b0(0.12), 84.1\u00b0(0.07), 84.7\u00b0(0.07), 89.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124343", "output": "4.24 3.98 3.04\n90 111 90\nGa 0.000 0.000 0.000\nHg 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrFeO4.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.31), 22.2\u00b0(0.23), 24.9\u00b0(0.72), 26.9\u00b0(0.49), 33.0\u00b0(0.46), 36.3\u00b0(1.0), 37.6\u00b0(0.53), 43.0\u00b0(0.13), 45.3\u00b0(0.18), 51.0\u00b0(0.22), 51.6\u00b0(0.08), 55.4\u00b0(0.16), 60.3\u00b0(0.1), 61.1\u00b0(0.23), 61.9\u00b0(0.08), 62.7\u00b0(0.13), 66.0\u00b0(0.4), 69.1\u00b0(0.1), 72.7\u00b0(0.07), 75.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121774", "output": "4.83 4.83 5.92\n90 90 111\nCr 0.643 0.357 0.250\nCr 0.357 0.643 0.750\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nO 0.249 0.210 0.250\nO 0.210 0.249 0.750\nO 0.769 0.231 0.029\nO 0.769 0.231 0.471\nO 0.231 0.769 0.529\nO 0.231 0.769 0.971\nO 0.790 0.751 0.250\nO 0.751 0.790 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZnPO5.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.15), 28.2\u00b0(1.0), 30.0\u00b0(0.05), 34.9\u00b0(0.43), 36.5\u00b0(0.12), 40.0\u00b0(0.05), 40.7\u00b0(0.07), 41.5\u00b0(0.09), 45.4\u00b0(0.06), 47.0\u00b0(0.05), 52.8\u00b0(0.06), 53.6\u00b0(0.12), 54.4\u00b0(0.17), 55.3\u00b0(0.08), 56.2\u00b0(0.06), 58.5\u00b0(0.09), 61.2\u00b0(0.1), 62.3\u00b0(0.05), 65.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143922", "output": "5.53 6.84 8.46\n90 40 72\nMn 0.499 0.485 0.996\nMn 0.499 0.985 0.996\nZn 0.499 0.236 0.686\nZn 0.500 0.735 0.306\nP 0.500 0.235 0.361\nP 0.499 0.735 0.630\nO 0.460 0.061 0.278\nO 0.540 0.410 0.238\nO 0.539 0.910 0.714\nO 0.458 0.561 0.754\nO 0.872 0.628 0.320\nO 0.126 0.843 0.693\nO 0.126 0.343 0.672\nO 0.872 0.128 0.299\nO 0.499 0.735 0.080\nO 0.499 0.235 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbIO.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.11), 25.6\u00b0(0.51), 27.6\u00b0(1.0), 32.4\u00b0(0.82), 38.0\u00b0(0.39), 39.5\u00b0(0.44), 42.1\u00b0(0.08), 43.0\u00b0(0.69), 50.6\u00b0(0.15), 51.1\u00b0(0.08), 56.1\u00b0(0.21), 56.8\u00b0(0.1), 58.6\u00b0(0.3), 63.6\u00b0(0.28), 64.4\u00b0(0.11), 66.0\u00b0(0.2), 67.0\u00b0(0.19), 79.5\u00b0(0.08), 84.0\u00b0(0.14), 86.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115108", "output": "6.69 6.68 3.24\n90 90 148\nSb 0.033 0.492 0.000\nI -0.253 -0.223 0.000\nO 0.456 0.070 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3V.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.12), 40.2\u00b0(1.0), 43.5\u00b0(0.2), 48.4\u00b0(0.31), 67.1\u00b0(0.22), 70.8\u00b0(0.09), 77.7\u00b0(0.14), 84.7\u00b0(0.21), 86.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194395", "output": "4.94 4.94 4.94\n135 135 65\nAl 0.500 0.500 -0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nV -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlBi2.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.12), 28.9\u00b0(0.71), 31.7\u00b0(1.0), 41.3\u00b0(0.28), 42.1\u00b0(0.1), 49.3\u00b0(0.05), 53.0\u00b0(0.48), 58.2\u00b0(0.12), 59.9\u00b0(0.08), 60.5\u00b0(0.07), 66.2\u00b0(0.08), 67.8\u00b0(0.13), 69.3\u00b0(0.11), 84.0\u00b0(0.13), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179546", "output": "4.37 4.37 7.39\n90 90 90\nBa 0.500 0.500 0.627\nTl 0.000 0.000 0.910\nBi -0.000 0.000 0.338\nBi 0.500 0.500 0.136"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMnO3.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.14), 28.7\u00b0(0.34), 29.8\u00b0(0.62), 31.6\u00b0(0.43), 32.8\u00b0(1.0), 43.2\u00b0(0.41), 49.8\u00b0(0.12), 50.8\u00b0(0.62), 61.1\u00b0(0.41), 61.8\u00b0(0.18), 68.9\u00b0(0.08), 84.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59587", "output": "3.59 3.59 11.31\n90 90 120\nY 0.000 0.000 0.500\nY 0.000 0.000 0.000\nMn 0.667 0.333 0.750\nMn 0.333 0.667 0.250\nO 0.333 0.667 0.416\nO 0.667 0.333 0.916\nO 0.667 0.333 0.584\nO 0.333 0.667 0.084\nO 0.000 0.000 0.250\nO 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNb2Zn.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.13), 30.3\u00b0(0.14), 37.7\u00b0(0.55), 40.0\u00b0(1.0), 54.3\u00b0(0.2), 61.3\u00b0(0.07), 69.6\u00b0(0.35), 74.2\u00b0(0.15), 80.4\u00b0(0.06), 86.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187073", "output": "3.38 3.38 6.05\n90 90 90\nNb 0.000 -0.000 0.756\nNb -0.000 -0.000 0.244\nZn 0.500 0.500 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBeBr.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.75), 23.2\u00b0(0.12), 23.9\u00b0(0.87), 27.0\u00b0(1.0), 27.6\u00b0(0.31), 33.6\u00b0(0.09), 36.4\u00b0(0.91), 41.4\u00b0(0.21), 43.8\u00b0(0.47), 47.5\u00b0(0.14), 48.4\u00b0(0.26), 49.0\u00b0(0.12), 53.9\u00b0(0.19), 56.9\u00b0(0.24), 61.7\u00b0(0.09), 62.4\u00b0(0.16), 64.8\u00b0(0.1), 66.1\u00b0(0.1), 67.2\u00b0(0.13), 70.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117630", "output": "6.54 3.83 3.72\n90 90 89\nCa -0.245 0.424 0.000\nBe 0.081 -0.076 0.000\nBr 0.414 -0.076 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfH8C6O4.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 19.2\u00b0(0.18), 20.4\u00b0(0.13), 20.8\u00b0(0.15), 24.1\u00b0(0.11), 25.3\u00b0(0.14), 26.3\u00b0(0.21), 28.9\u00b0(0.06), 29.8\u00b0(0.12), 30.6\u00b0(0.11), 31.2\u00b0(0.07), 32.3\u00b0(0.07), 38.9\u00b0(0.07), 40.6\u00b0(0.09), 41.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112158", "output": "3.82 4.67 9.68\n106 85 108\nHf 0.034 0.865 0.691\nH 0.786 0.883 0.083\nH 0.313 0.796 0.118\nH 0.805 0.409 0.146\nH 0.321 0.265 0.144\nH 0.062 -0.001 0.327\nH 0.674 0.134 0.353\nH 0.256 0.643 0.364\nH 0.601 0.501 0.397\nC 0.533 0.687 0.078\nC 0.553 0.481 0.173\nC 0.539 0.642 0.335\nC 0.887 0.105 0.545\nC 0.796 0.977 0.384\nC 0.441 0.522 0.920\nO 0.207 0.246 0.886\nO 0.978 0.431 0.585\nO 0.587 0.982 0.637\nO 0.578 0.672 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZrN2.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.35), 32.3\u00b0(0.48), 33.0\u00b0(1.0), 34.3\u00b0(0.51), 39.2\u00b0(0.38), 42.6\u00b0(0.89), 50.8\u00b0(0.35), 58.0\u00b0(0.41), 65.6\u00b0(0.16), 68.0\u00b0(0.34), 68.3\u00b0(0.14), 71.2\u00b0(0.16), 74.6\u00b0(0.16), 80.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188904", "output": "3.18 3.18 5.84\n74 74 59\nHf 0.672 0.672 0.984\nZr 0.496 0.496 0.513\nN 0.077 0.077 0.768\nN 0.255 0.255 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSbO2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.43), 30.9\u00b0(1.0), 39.0\u00b0(0.06), 39.6\u00b0(0.4), 48.5\u00b0(0.33), 50.0\u00b0(0.29), 55.3\u00b0(0.05), 57.3\u00b0(0.13), 64.3\u00b0(0.13), 66.5\u00b0(0.22), 70.1\u00b0(0.11), 77.7\u00b0(0.06), 79.4\u00b0(0.15), 83.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183424", "output": "3.22 3.22 6.65\n90 90 90\nY 0.500 0.500 0.552\nSb 0.000 -0.000 0.080\nO 0.000 0.000 0.514\nO 0.500 0.500 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHSe.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.5), 34.8\u00b0(1.0), 43.3\u00b0(0.35), 49.6\u00b0(0.07), 50.4\u00b0(0.08), 56.1\u00b0(0.09), 56.7\u00b0(0.23), 67.9\u00b0(0.16), 73.9\u00b0(0.2), 79.4\u00b0(0.05), 83.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183711", "output": "4.18 4.18 3.67\n90 90 120\nCa -0.000 -0.000 -0.000\nH 0.333 0.667 0.500\nSe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThTlPd.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.11), 26.0\u00b0(0.41), 37.2\u00b0(1.0), 43.9\u00b0(0.06), 45.9\u00b0(0.13), 53.6\u00b0(0.18), 60.5\u00b0(0.19), 67.0\u00b0(0.39), 79.2\u00b0(0.12), 85.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156381", "output": "4.84 4.84 4.84\n60 60 60\nTh 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSrO.\nThe XRD pattern shows main peaks at: 21.2\u00b0(1.0), 22.9\u00b0(0.67), 31.4\u00b0(0.58), 40.3\u00b0(0.51), 43.2\u00b0(0.14), 45.9\u00b0(0.68), 46.8\u00b0(0.1), 49.5\u00b0(0.18), 51.9\u00b0(0.14), 60.5\u00b0(0.28), 73.2\u00b0(0.08), 77.2\u00b0(0.15), 81.2\u00b0(0.12), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139614", "output": "4.48 4.48 4.18\n90 90 120\nNa 0.000 0.000 0.000\nSr 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiIr3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.13), 33.2\u00b0(0.11), 41.0\u00b0(1.0), 47.7\u00b0(0.48), 53.7\u00b0(0.06), 69.7\u00b0(0.33), 84.1\u00b0(0.37), 88.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129241", "output": "3.82 3.82 3.82\n90 90 90\nNi 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2RuAu.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 53.8\u00b0(0.18), 67.3\u00b0(0.36), 79.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39233", "output": "4.82 4.82 4.82\n60 60 60\nLu 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nRu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Np2Si4Tc3.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.53), 22.0\u00b0(0.31), 25.9\u00b0(0.42), 27.1\u00b0(0.28), 28.8\u00b0(0.57), 30.1\u00b0(0.8), 32.1\u00b0(0.72), 35.2\u00b0(0.31), 36.0\u00b0(0.93), 36.8\u00b0(1.0), 37.2\u00b0(0.41), 38.5\u00b0(0.31), 39.3\u00b0(0.33), 39.7\u00b0(0.29), 41.1\u00b0(0.26), 41.9\u00b0(0.36), 42.7\u00b0(0.26), 44.0\u00b0(0.25), 47.3\u00b0(0.37), 58.3\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165178", "output": "5.66 6.79 8.08\n90 90 104\nNp 0.425 0.255 0.057\nNp 0.075 0.745 0.557\nNp 0.575 0.745 0.943\nNp 0.925 0.255 0.443\nSi 0.381 0.128 0.404\nSi 0.119 0.872 0.904\nSi 0.619 0.872 0.596\nSi 0.881 0.128 0.096\nSi 0.276 0.581 0.249\nSi 0.224 0.419 0.749\nSi 0.724 0.419 0.751\nSi 0.776 0.581 0.251\nTc 0.384 0.110 0.706\nTc 0.116 0.890 0.206\nTc 0.616 0.890 0.294\nTc 0.884 0.110 0.794\nTc 0.500 0.500 0.500\nTc -0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoH2.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 34.8\u00b0(0.51), 50.1\u00b0(0.36), 59.5\u00b0(0.46), 62.4\u00b0(0.13), 73.5\u00b0(0.06), 81.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18386", "output": "3.64 3.64 3.64\n60 60 60\nHo 0.000 0.000 0.000\nH 0.750 0.750 0.750\nH 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2CdOs.\nThe XRD pattern shows main peaks at: 36.3\u00b0(1.0), 52.3\u00b0(0.16), 65.3\u00b0(0.36), 77.0\u00b0(0.1), 88.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107438", "output": "4.95 4.95 4.95\n60 60 60\nEr 0.250 0.250 0.250\nEr 0.750 0.750 0.750\nCd 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSO4.\nThe XRD pattern shows main peaks at: 19.6\u00b0(1.0), 32.3\u00b0(0.38), 38.1\u00b0(0.11), 39.9\u00b0(0.07), 50.8\u00b0(0.21), 57.7\u00b0(0.14), 67.7\u00b0(0.08), 71.3\u00b0(0.11), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149059", "output": "5.54 5.54 5.54\n60 60 60\nZn 0.750 0.750 0.750\nS 0.000 0.000 0.000\nO 0.892 0.892 0.325\nO 0.325 0.892 0.892\nO 0.892 0.325 0.892\nO 0.892 0.892 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg.\nThe XRD pattern shows main peaks at: 29.7\u00b0(1.0), 39.0\u00b0(0.5), 43.5\u00b0(0.12), 45.7\u00b0(0.31), 55.5\u00b0(0.17), 61.6\u00b0(0.13), 64.9\u00b0(0.21), 65.7\u00b0(0.11), 74.6\u00b0(0.15), 80.0\u00b0(0.13), 82.1\u00b0(0.06), 83.7\u00b0(0.06), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25089", "output": "3.10 3.10 3.10\n79 79 79\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2BN.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.61), 27.4\u00b0(0.28), 33.0\u00b0(0.08), 34.6\u00b0(0.35), 37.1\u00b0(1.0), 41.2\u00b0(0.5), 41.6\u00b0(0.24), 45.5\u00b0(0.12), 50.4\u00b0(0.14), 51.3\u00b0(0.11), 56.4\u00b0(0.12), 63.8\u00b0(0.2), 66.1\u00b0(0.11), 68.0\u00b0(0.08), 69.3\u00b0(0.13), 70.2\u00b0(0.1), 72.4\u00b0(0.15), 78.3\u00b0(0.06), 79.0\u00b0(0.07), 79.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161612", "output": "2.97 3.26 6.85\n103 91 123\nTa 0.255 0.863 0.176\nTa 0.122 0.119 0.822\nB 0.163 0.517 0.578\nN 0.051 0.355 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLaVFeO6.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.29), 33.4\u00b0(1.0), 41.2\u00b0(0.16), 47.9\u00b0(0.4), 59.6\u00b0(0.36), 70.1\u00b0(0.22), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106122", "output": "5.37 5.37 5.37\n60 60 60\nCa 0.750 0.750 0.750\nLa 0.250 0.250 0.250\nV 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nO 0.750 0.750 0.250\nO 0.250 0.750 0.250\nO 0.750 0.250 0.250\nO 0.250 0.250 0.750\nO 0.750 0.250 0.750\nO 0.250 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn3O2F6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.09), 17.5\u00b0(0.12), 18.3\u00b0(0.17), 19.1\u00b0(1.0), 25.0\u00b0(0.15), 25.9\u00b0(0.07), 33.9\u00b0(0.11), 35.2\u00b0(0.06), 39.1\u00b0(0.3), 39.7\u00b0(0.34), 40.8\u00b0(0.31), 51.4\u00b0(0.2), 52.5\u00b0(0.07), 53.3\u00b0(0.1), 54.0\u00b0(0.12), 54.8\u00b0(0.07), 61.1\u00b0(0.09), 61.6\u00b0(0.08), 63.7\u00b0(0.09), 69.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139896", "output": "5.30 5.38 5.85\n120 90 91\nLi 0.305 0.931 0.592\nMn 0.758 0.482 0.635\nMn 0.272 0.535 0.907\nMn 0.776 0.506 0.134\nO 0.952 0.330 0.813\nO 0.609 0.692 0.969\nF 0.431 0.239 0.530\nF 0.895 0.281 0.288\nF 0.411 0.265 -0.008\nF 0.621 0.716 0.484\nF 0.133 0.749 0.760\nF 0.109 0.758 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSiAs.\nThe XRD pattern shows main peaks at: 11.7\u00b0(1.0), 16.6\u00b0(0.45), 23.5\u00b0(0.22), 26.3\u00b0(0.3), 32.7\u00b0(0.1), 33.4\u00b0(0.12), 34.8\u00b0(0.1), 35.6\u00b0(0.06), 37.6\u00b0(0.11), 38.8\u00b0(0.07), 40.6\u00b0(0.11), 43.1\u00b0(0.1), 49.1\u00b0(0.07), 53.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115442", "output": "7.56 7.56 8.83\n90 90 90\nRb 0.000 0.000 -0.043\nSi 0.000 0.000 0.567\nAs 0.000 0.000 0.329"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZr2Te.\nThe XRD pattern shows main peaks at: 32.7\u00b0(1.0), 37.9\u00b0(0.46), 54.7\u00b0(0.32), 65.2\u00b0(0.37), 68.5\u00b0(0.11), 81.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65432", "output": "4.74 4.74 4.74\n90 90 90\nBa 0.500 0.500 0.500\nZr 0.500 0.000 0.000\nZr 0.000 0.500 0.000\nTe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHoHg2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.06), 34.4\u00b0(1.0), 49.4\u00b0(0.19), 61.6\u00b0(0.36), 72.4\u00b0(0.11), 82.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110482", "output": "5.22 5.22 5.22\n60 60 60\nY 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nHg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2TaF7.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.15), 16.8\u00b0(0.27), 17.4\u00b0(0.71), 21.6\u00b0(0.6), 22.7\u00b0(0.19), 23.2\u00b0(0.38), 27.5\u00b0(1.0), 29.7\u00b0(0.41), 30.5\u00b0(0.21), 30.9\u00b0(0.32), 38.4\u00b0(0.15), 40.3\u00b0(0.13), 43.1\u00b0(0.28), 43.9\u00b0(0.36), 45.7\u00b0(0.24), 52.3\u00b0(0.18), 52.8\u00b0(0.16), 56.0\u00b0(0.22), 56.7\u00b0(0.11), 63.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119152", "output": "5.87 5.79 10.55\n90 90 90\nRb 0.000 0.500 0.365\nRb 0.500 0.000 0.635\nRb 0.500 0.500 -0.006\nRb 0.000 0.000 0.006\nTa 0.000 0.500 0.757\nTa 0.500 0.000 0.243\nF 0.794 0.500 0.608\nF 0.206 0.500 0.608\nF 0.500 0.000 0.050\nF 0.000 0.500 0.950\nF 0.781 0.254 0.799\nF 0.281 0.754 0.201\nF 0.781 0.746 0.799\nF 0.219 0.746 0.799\nF 0.294 0.000 0.392\nF 0.719 0.754 0.201\nF 0.281 0.246 0.201\nF 0.219 0.254 0.799\nF 0.719 0.246 0.201\nF 0.706 0.000 0.392"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti5InS8.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.84), 25.3\u00b0(0.29), 26.6\u00b0(0.14), 29.1\u00b0(0.23), 30.9\u00b0(0.19), 32.9\u00b0(0.48), 33.5\u00b0(1.0), 34.7\u00b0(0.63), 35.3\u00b0(0.24), 37.1\u00b0(0.14), 39.3\u00b0(0.13), 40.4\u00b0(0.14), 41.1\u00b0(0.72), 42.0\u00b0(0.42), 46.0\u00b0(0.21), 47.0\u00b0(0.33), 53.6\u00b0(0.82), 56.1\u00b0(0.12), 58.6\u00b0(0.19), 70.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171000", "output": "3.42 8.89 9.05\n104 100 90\nTi 0.500 0.500 0.000\nTi 0.793 0.149 0.585\nTi 0.207 0.851 0.415\nTi 0.162 0.492 0.324\nTi 0.838 0.508 0.676\nIn -0.000 0.000 0.000\nS 0.661 0.998 0.322\nS 0.339 0.002 0.678\nS 0.258 0.330 0.515\nS 0.742 0.670 0.485\nS 0.588 0.325 0.175\nS 0.412 0.675 0.825\nS 0.924 0.333 0.848\nS 0.076 0.667 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnSb.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.08), 27.7\u00b0(0.2), 32.0\u00b0(0.12), 39.6\u00b0(1.0), 51.8\u00b0(0.19), 57.2\u00b0(0.15), 71.8\u00b0(0.24), 80.7\u00b0(0.17), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99914", "output": "4.55 4.55 5.59\n90 90 120\nTi 0.000 0.000 0.500\nTi 0.000 0.000 0.000\nMn 0.333 0.667 0.750\nMn 0.667 0.333 0.250\nSb 0.333 0.667 0.250\nSb 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTiO3.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 39.7\u00b0(0.22), 46.3\u00b0(0.3), 57.5\u00b0(0.32), 67.4\u00b0(0.17), 76.9\u00b0(0.06), 85.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1237", "output": "5.55 5.55 5.56\n119 119 90\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nTi 0.500 0.500 0.000\nTi 0.000 0.000 0.000\nO 0.773 0.273 0.000\nO 0.727 0.773 -0.000\nO 0.273 0.227 0.000\nO 0.227 0.727 -0.000\nO 0.250 0.250 0.500\nO 0.750 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlH4.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.21), 26.2\u00b0(0.14), 31.2\u00b0(0.91), 31.7\u00b0(1.0), 35.4\u00b0(0.34), 36.7\u00b0(0.28), 41.5\u00b0(0.28), 44.2\u00b0(0.08), 48.4\u00b0(0.14), 52.2\u00b0(0.14), 53.1\u00b0(0.06), 55.6\u00b0(0.25), 56.0\u00b0(0.13), 61.2\u00b0(0.13), 62.1\u00b0(0.22), 64.6\u00b0(0.12), 65.4\u00b0(0.08), 69.1\u00b0(0.1), 80.1\u00b0(0.08), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152183", "output": "7.16 7.16 5.08\n90 90 151\nNa 0.827 0.173 0.764\nNa 0.173 0.827 0.264\nAl 0.585 0.415 0.795\nAl 0.415 0.585 0.295\nH 0.652 0.348 0.521\nH 0.348 0.652 0.021\nH 0.684 0.316 0.989\nH 0.316 0.684 0.489\nH 0.924 0.076 0.315\nH 0.076 0.924 0.815\nH 0.478 0.522 0.615\nH 0.522 0.478 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHCN2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.16), 21.9\u00b0(0.11), 25.8\u00b0(0.14), 27.2\u00b0(0.19), 27.8\u00b0(0.16), 30.6\u00b0(0.96), 32.8\u00b0(0.94), 34.2\u00b0(0.17), 36.6\u00b0(0.39), 37.1\u00b0(0.1), 39.3\u00b0(1.0), 42.2\u00b0(0.12), 44.7\u00b0(0.31), 46.6\u00b0(0.25), 51.0\u00b0(0.35), 53.1\u00b0(0.13), 57.5\u00b0(0.2), 63.8\u00b0(0.11), 70.1\u00b0(0.08), 71.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51403", "output": "3.45 6.41 10.48\n90 90 90\nNa 0.767 0.500 0.250\nNa 0.233 0.000 0.750\nNa 0.233 0.500 0.750\nNa 0.767 0.000 0.250\nH 0.820 0.250 0.911\nH 0.180 0.750 0.089\nH 0.820 0.750 0.589\nH 0.180 0.250 0.411\nC 0.806 0.250 0.548\nC 0.194 0.750 0.452\nC 0.806 0.750 0.952\nC 0.194 0.250 0.048\nN 0.296 0.250 0.158\nN 0.704 0.750 0.842\nN 0.296 0.750 0.342\nN 0.704 0.250 0.658\nN 0.113 0.250 0.930\nN 0.887 0.750 0.070\nN 0.113 0.750 0.570\nN 0.887 0.250 0.430"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCuNi.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.14), 21.5\u00b0(0.16), 34.5\u00b0(0.28), 35.1\u00b0(1.0), 35.7\u00b0(0.21), 41.0\u00b0(0.76), 41.8\u00b0(0.82), 42.9\u00b0(0.19), 43.8\u00b0(0.17), 62.2\u00b0(0.19), 62.7\u00b0(0.09), 63.7\u00b0(0.18), 66.8\u00b0(0.19), 67.7\u00b0(0.18), 68.1\u00b0(0.09), 72.8\u00b0(0.09), 74.2\u00b0(0.34), 75.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100407", "output": "5.11 5.11 5.11\n120 118 90\nEr 0.375 0.125 0.250\nEr 0.625 0.875 0.750\nCu -0.000 0.500 -0.000\nCu 0.000 0.000 0.500\nNi 0.500 0.500 -0.000\nNi -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuHg2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.15), 33.4\u00b0(1.0), 36.1\u00b0(1.0), 45.0\u00b0(0.22), 50.0\u00b0(0.32), 53.4\u00b0(0.1), 63.2\u00b0(0.32), 64.9\u00b0(0.18), 66.2\u00b0(0.35), 76.6\u00b0(0.12), 86.2\u00b0(0.14), 88.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-95772", "output": "4.97 4.97 3.43\n90 90 120\nEu 0.000 0.000 0.000\nHg 0.333 0.667 0.500\nHg 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMnP.\nThe XRD pattern shows main peaks at: 8.4\u00b0(1.0), 25.5\u00b0(0.08), 29.1\u00b0(0.16), 34.6\u00b0(0.07), 37.7\u00b0(0.18), 48.1\u00b0(0.09), 48.7\u00b0(0.07), 55.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93960", "output": "3.79 3.79 10.47\n90 90 90\nK 0.000 0.500 0.701\nK 0.500 0.000 0.299\nMn 0.500 0.500 0.000\nMn 0.000 0.000 0.000\nP 0.000 0.500 0.123\nP 0.500 0.000 0.877"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3ZnTc2.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.05), 28.4\u00b0(0.14), 29.1\u00b0(0.06), 40.6\u00b0(0.52), 41.1\u00b0(1.0), 50.7\u00b0(0.06), 58.7\u00b0(0.17), 74.2\u00b0(0.33), 87.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194671", "output": "3.14 3.14 9.19\n90 90 90\nTi -0.000 0.000 -0.000\nTi -0.000 0.000 0.677\nTi 0.000 -0.000 0.323\nZn 0.500 0.500 0.500\nTc 0.500 0.500 0.829\nTc 0.500 0.500 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaY2.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.05), 30.3\u00b0(1.0), 35.2\u00b0(0.63), 50.6\u00b0(0.27), 60.2\u00b0(0.36), 63.1\u00b0(0.11), 74.4\u00b0(0.07), 82.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188229", "output": "3.61 3.61 8.80\n90 90 120\nY 0.333 0.667 0.662\nY 0.667 0.333 0.338\nLa -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCrAgS4.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.65), 14.5\u00b0(0.3), 18.5\u00b0(0.21), 19.2\u00b0(0.35), 20.6\u00b0(0.16), 23.0\u00b0(0.12), 24.2\u00b0(0.12), 27.6\u00b0(0.25), 29.1\u00b0(1.0), 31.4\u00b0(0.15), 32.7\u00b0(0.44), 39.1\u00b0(0.49), 39.7\u00b0(0.43), 41.2\u00b0(0.69), 41.9\u00b0(0.26), 50.9\u00b0(0.13), 51.6\u00b0(0.45), 56.9\u00b0(0.14), 64.1\u00b0(0.14), 66.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141779", "output": "7.11 6.14 6.49\n86 90 90\nHf 0.232 0.000 0.500\nHf 0.508 0.500 0.500\nCr 0.741 0.000 0.500\nCr -0.002 0.500 0.500\nAg 0.005 0.500 -0.000\nAg 0.554 0.500 -0.000\nS 0.980 0.812 0.712\nS 0.500 0.828 0.722\nS 0.241 0.324 0.724\nS 0.760 0.306 0.715\nS 0.241 0.676 0.276\nS 0.760 0.694 0.285\nS 0.500 0.172 0.278\nS 0.980 0.188 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBiO.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.49), 24.1\u00b0(1.0), 26.2\u00b0(0.82), 30.5\u00b0(0.32), 35.9\u00b0(0.91), 37.4\u00b0(0.61), 45.0\u00b0(0.76), 49.3\u00b0(0.17), 53.8\u00b0(0.11), 54.2\u00b0(0.11), 56.7\u00b0(0.29), 59.7\u00b0(0.16), 60.1\u00b0(0.16), 61.1\u00b0(0.13), 63.5\u00b0(0.27), 66.4\u00b0(0.21), 82.0\u00b0(0.12), 83.5\u00b0(0.1), 84.9\u00b0(0.11), 89.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136059", "output": "4.80 6.77 3.70\n90 90 45\nSr -0.084 0.461 0.000\nBi -0.084 -0.039 0.000\nO 0.415 -0.039 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMo.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.5), 38.5\u00b0(1.0), 47.6\u00b0(0.14), 55.5\u00b0(0.18), 62.8\u00b0(0.17), 69.6\u00b0(0.32), 82.4\u00b0(0.11), 88.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127491", "output": "3.31 3.31 3.31\n90 90 90\nNa 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrSn2O6.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 43.8\u00b0(0.32), 54.4\u00b0(0.38), 63.7\u00b0(0.19), 72.3\u00b0(0.18), 80.5\u00b0(0.07), 88.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101743", "output": "5.85 5.85 5.85\n60 60 60\nBa 0.500 0.500 0.500\nSr 0.000 0.000 0.000\nSn 0.250 0.250 0.250\nSn 0.750 0.750 0.750\nO 0.500 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.500\nO -0.000 0.500 0.000\nO -0.000 0.500 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.19), 25.8\u00b0(1.0), 36.1\u00b0(0.1), 37.6\u00b0(0.22), 39.4\u00b0(0.13), 41.9\u00b0(0.18), 47.5\u00b0(0.06), 48.4\u00b0(0.11), 53.1\u00b0(0.07), 58.9\u00b0(0.15), 65.2\u00b0(0.09), 65.9\u00b0(0.12), 67.1\u00b0(0.09), 69.0\u00b0(0.06), 73.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90143", "output": "4.98 4.98 5.74\n90 90 120\nGe 0.553 0.553 0.000\nGe 0.000 0.447 0.667\nGe 0.447 0.000 0.333\nO 0.310 0.391 0.753\nO 0.609 0.919 0.086\nO 0.081 0.690 0.419\nO 0.391 0.310 0.247\nO 0.690 0.081 0.581\nO 0.919 0.609 0.914"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbSbCl6.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.12), 15.7\u00b0(0.84), 22.2\u00b0(0.95), 31.6\u00b0(1.0), 35.5\u00b0(0.42), 39.0\u00b0(0.42), 45.3\u00b0(0.65), 48.2\u00b0(0.1), 51.0\u00b0(0.21), 56.3\u00b0(0.22), 61.3\u00b0(0.06), 66.0\u00b0(0.06), 75.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106901", "output": "8.00 8.00 8.00\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nCl 0.766 0.234 0.234\nCl 0.234 0.234 0.766\nCl 0.234 0.766 0.766\nCl 0.234 0.766 0.234\nCl 0.766 0.234 0.766\nCl 0.766 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiO.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.93), 31.7\u00b0(0.77), 41.4\u00b0(1.0), 53.5\u00b0(0.14), 56.4\u00b0(0.35), 63.1\u00b0(0.36), 63.5\u00b0(0.21), 66.1\u00b0(0.09), 72.3\u00b0(0.17), 81.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186713", "output": "3.26 3.26 3.43\n90 90 119\nLi 0.000 0.000 0.000\nNi 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiB.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 39.0\u00b0(0.32), 45.4\u00b0(0.75), 53.0\u00b0(0.05), 61.4\u00b0(0.08), 66.0\u00b0(0.28), 83.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187710", "output": "3.99 3.99 3.10\n90 90 120\nLi 0.333 0.667 0.250\nLi 0.667 0.333 0.750\nB -0.000 0.000 -0.000\nB -0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo2O2F3.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 18.5\u00b0(0.22), 20.5\u00b0(0.14), 26.2\u00b0(0.72), 27.6\u00b0(0.17), 31.5\u00b0(0.13), 32.2\u00b0(0.44), 37.5\u00b0(0.16), 38.6\u00b0(0.08), 39.9\u00b0(0.11), 41.6\u00b0(0.25), 46.3\u00b0(0.18), 48.2\u00b0(0.24), 50.1\u00b0(0.25), 52.0\u00b0(0.16), 53.4\u00b0(0.09), 60.9\u00b0(0.26), 67.1\u00b0(0.06), 70.6\u00b0(0.08), 72.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42751", "output": "3.64 5.12 10.26\n90 90 110\nLi 0.170 0.340 0.250\nLi 0.830 0.660 0.750\nCo 0.152 0.304 0.557\nCo 0.152 0.304 0.943\nCo 0.848 0.696 0.057\nCo 0.848 0.696 0.443\nO 0.317 0.633 0.459\nO 0.317 0.633 0.041\nO 0.683 0.367 0.959\nO 0.683 0.367 0.541\nF 0.035 0.071 0.120\nF 0.035 0.071 0.380\nF 0.241 0.482 0.750\nF 0.759 0.518 0.250\nF 0.965 0.929 0.620\nF 0.965 0.929 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeCo2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.19), 29.8\u00b0(0.14), 33.3\u00b0(0.2), 38.3\u00b0(0.09), 45.3\u00b0(1.0), 47.9\u00b0(0.46), 57.4\u00b0(0.08), 62.0\u00b0(0.1), 70.0\u00b0(0.13), 81.9\u00b0(0.17), 87.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187199", "output": "2.99 3.80 3.80\n90 90 90\nBe 0.500 0.500 0.500\nCo 0.000 0.000 0.500\nCo 0.000 0.500 -0.000\nTi 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVPO5.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 18.2\u00b0(0.36), 20.2\u00b0(0.85), 23.8\u00b0(0.3), 25.4\u00b0(0.18), 33.1\u00b0(0.16), 37.0\u00b0(0.07), 41.2\u00b0(0.09), 42.2\u00b0(0.28), 45.0\u00b0(0.08), 48.7\u00b0(0.15), 50.4\u00b0(0.13), 52.1\u00b0(0.07), 58.5\u00b0(0.08), 63.8\u00b0(0.06), 65.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141521", "output": "4.94 5.84 7.86\n111 80 89\nLi 0.050 0.863 0.726\nLi 0.950 0.137 0.274\nV 0.500 0.779 0.000\nV 0.500 0.221 -0.000\nP 0.713 0.357 0.715\nP 0.287 0.643 0.285\nO 0.311 0.949 0.898\nO 0.689 0.051 0.102\nO 0.409 0.419 0.837\nO 0.591 0.581 0.163\nO 0.744 0.255 0.510\nO 0.256 0.745 0.490\nO 0.821 0.181 0.804\nO 0.821 0.623 0.804\nO 0.179 0.377 0.196\nO 0.179 0.819 0.196"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCuPt.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.69), 30.9\u00b0(0.31), 38.0\u00b0(0.31), 41.2\u00b0(1.0), 47.1\u00b0(0.12), 49.8\u00b0(0.4), 62.0\u00b0(0.18), 68.7\u00b0(0.15), 70.8\u00b0(0.07), 77.2\u00b0(0.27), 83.4\u00b0(0.13), 87.5\u00b0(0.11), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65013", "output": "2.73 2.73 5.79\n90 90 119\nBe 0.000 0.000 -0.000\nCu 0.333 0.667 0.303\nPt 0.667 0.333 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3Y.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.09), 30.0\u00b0(0.12), 31.0\u00b0(0.3), 32.2\u00b0(0.3), 34.1\u00b0(1.0), 38.7\u00b0(0.18), 44.5\u00b0(0.08), 51.2\u00b0(0.08), 53.2\u00b0(0.23), 63.5\u00b0(0.25), 64.7\u00b0(0.15), 88.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106832", "output": "3.44 3.44 11.13\n90 90 119\nCe 0.333 0.667 0.000\nCe 0.000 0.000 0.756\nCe 0.000 0.000 0.244\nY 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTe.\nThe XRD pattern shows main peaks at: 33.1\u00b0(1.0), 47.5\u00b0(0.18), 59.1\u00b0(0.37), 69.4\u00b0(0.12), 79.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16290", "output": "3.83 3.83 3.83\n90 90 90\nSm 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3FeN3.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.14), 23.4\u00b0(0.12), 27.1\u00b0(0.22), 29.0\u00b0(0.93), 32.1\u00b0(1.0), 33.9\u00b0(0.67), 36.1\u00b0(0.57), 41.2\u00b0(0.25), 43.9\u00b0(0.11), 50.0\u00b0(0.21), 50.4\u00b0(0.46), 53.1\u00b0(0.21), 54.4\u00b0(0.2), 57.6\u00b0(0.15), 59.5\u00b0(0.18), 61.8\u00b0(0.23), 64.2\u00b0(0.26), 71.3\u00b0(0.07), 74.3\u00b0(0.17), 84.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137218", "output": "7.59 7.59 5.29\n90 90 120\nSr 0.727 0.088 0.250\nSr 0.640 0.727 0.750\nSr 0.088 0.360 0.750\nSr 0.912 0.640 0.250\nSr 0.360 0.273 0.250\nSr 0.273 0.912 0.750\nFe 0.333 0.667 0.250\nFe 0.667 0.333 0.750\nN 0.688 0.115 0.750\nN 0.573 0.688 0.250\nN 0.115 0.427 0.250\nN 0.885 0.573 0.750\nN 0.427 0.312 0.750\nN 0.312 0.885 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAcTl2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.27), 22.9\u00b0(0.09), 32.5\u00b0(1.0), 38.4\u00b0(0.16), 46.7\u00b0(0.2), 51.2\u00b0(0.07), 58.1\u00b0(0.41), 62.0\u00b0(0.05), 68.2\u00b0(0.13), 71.8\u00b0(0.05), 77.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41904", "output": "5.50 5.50 5.50\n60 60 60\nLi 0.750 0.750 0.750\nAc 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHClO.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.12), 22.1\u00b0(1.0), 23.9\u00b0(0.18), 25.3\u00b0(0.84), 25.7\u00b0(0.18), 30.1\u00b0(0.47), 31.5\u00b0(0.1), 32.9\u00b0(0.56), 34.8\u00b0(0.41), 36.9\u00b0(0.2), 37.5\u00b0(0.37), 41.0\u00b0(0.35), 42.6\u00b0(0.25), 46.1\u00b0(0.18), 47.1\u00b0(0.25), 53.6\u00b0(0.24), 56.8\u00b0(0.23), 57.4\u00b0(0.11), 67.3\u00b0(0.11), 69.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153199", "output": "4.40 7.44 9.56\n90 90 90\nBa 0.250 0.197 0.892\nBa 0.750 0.303 0.392\nBa 0.750 0.803 0.108\nBa 0.250 0.697 0.608\nH 0.250 0.226 0.583\nH 0.750 0.274 0.083\nH 0.750 0.774 0.417\nH 0.250 0.726 0.917\nCl 0.750 0.026 0.668\nCl 0.250 0.474 0.168\nCl 0.250 0.974 0.332\nCl 0.750 0.526 0.832\nO 0.250 0.351 0.551\nO 0.750 0.149 0.051\nO 0.750 0.649 0.449\nO 0.250 0.851 0.949"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Se2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.41), 20.8\u00b0(0.4), 23.2\u00b0(0.46), 24.8\u00b0(0.4), 27.5\u00b0(1.0), 31.1\u00b0(0.17), 31.6\u00b0(0.27), 36.2\u00b0(0.53), 39.2\u00b0(0.44), 42.0\u00b0(0.26), 42.4\u00b0(0.12), 44.0\u00b0(0.13), 44.8\u00b0(0.11), 46.1\u00b0(0.27), 47.0\u00b0(0.13), 50.9\u00b0(0.16), 56.7\u00b0(0.18), 62.1\u00b0(0.11), 64.1\u00b0(0.19), 69.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180862", "output": "4.59 4.59 11.51\n90 90 90\nBa 0.500 0.500 0.207\nBa 0.000 -0.000 0.500\nBa 0.500 0.500 0.793\nSe 0.000 0.000 0.781\nSe -0.000 -0.000 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTeO.\nThe XRD pattern shows main peaks at: 22.7\u00b0(1.0), 28.1\u00b0(0.54), 36.4\u00b0(0.59), 39.9\u00b0(0.6), 46.4\u00b0(0.15), 49.5\u00b0(0.64), 55.1\u00b0(0.19), 58.1\u00b0(0.06), 63.2\u00b0(0.12), 70.1\u00b0(0.16), 72.8\u00b0(0.18), 79.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139448", "output": "4.52 4.52 3.18\n90 90 120\nAl 0.000 0.000 0.000\nTe 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VW3.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.1), 28.4\u00b0(0.06), 35.0\u00b0(0.05), 40.7\u00b0(1.0), 58.9\u00b0(0.15), 74.0\u00b0(0.34), 88.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127702", "output": "3.14 4.43 4.43\n90 90 90\nV 0.250 0.750 0.500\nW 0.750 0.750 0.000\nW 0.750 0.250 0.500\nW 0.250 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2P.\nThe XRD pattern shows main peaks at: 31.1\u00b0(0.05), 41.1\u00b0(1.0), 45.1\u00b0(0.54), 48.4\u00b0(0.39), 53.6\u00b0(0.22), 55.4\u00b0(0.23), 55.8\u00b0(0.14), 67.9\u00b0(0.06), 74.1\u00b0(0.09), 75.1\u00b0(0.18), 80.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17233", "output": "5.74 5.74 3.42\n90 90 120\nCo -0.000 0.603 0.500\nCo 0.603 -0.000 0.500\nCo 0.397 0.397 0.500\nCo 0.740 0.740 0.000\nCo 0.260 -0.000 0.000\nCo -0.000 0.260 0.000\nP 0.000 0.000 0.500\nP 0.667 0.333 0.000\nP 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoGeO4.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.49), 23.7\u00b0(1.0), 28.7\u00b0(0.33), 31.9\u00b0(0.14), 32.9\u00b0(0.31), 35.5\u00b0(0.29), 36.7\u00b0(0.15), 37.5\u00b0(0.31), 46.3\u00b0(0.13), 47.2\u00b0(0.24), 48.7\u00b0(0.08), 49.2\u00b0(0.1), 57.1\u00b0(0.08), 57.5\u00b0(0.18), 59.4\u00b0(0.08), 61.7\u00b0(0.06), 65.1\u00b0(0.16), 69.5\u00b0(0.13), 72.1\u00b0(0.09), 76.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132857", "output": "5.61 5.06 8.02\n50 90 90\nLi 0.663 0.747 0.249\nLi 0.337 0.747 0.749\nCo 0.177 0.992 0.003\nCo 0.823 0.992 0.503\nGe 0.842 0.501 0.999\nGe 0.158 0.501 0.499\nO 0.867 0.833 0.019\nO 0.135 0.384 0.979\nO 0.703 0.140 0.238\nO 0.328 0.659 0.264\nO 0.865 0.384 0.479\nO 0.133 0.833 0.519\nO 0.297 0.140 0.738\nO 0.672 0.659 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdSe4.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.2), 24.6\u00b0(0.29), 30.7\u00b0(0.63), 32.1\u00b0(1.0), 37.1\u00b0(0.45), 37.8\u00b0(0.3), 38.2\u00b0(0.29), 44.3\u00b0(0.16), 45.7\u00b0(0.13), 46.2\u00b0(0.14), 47.5\u00b0(0.24), 50.4\u00b0(0.14), 51.4\u00b0(0.16), 52.2\u00b0(0.13), 53.0\u00b0(0.18), 65.3\u00b0(0.15), 67.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13339", "output": "7.75 7.75 7.75\n110 110 106\nNd 0.117 0.750 0.867\nNd 0.250 0.617 0.367\nNd 0.383 0.250 0.633\nNd 0.750 0.883 0.133\nCd 0.625 0.375 0.250\nCd 0.875 0.125 0.750\nSe 0.005 0.879 0.513\nSe 0.993 0.366 0.487\nSe 0.495 0.007 0.874\nSe 0.121 0.134 0.126\nSe 0.379 0.505 0.013\nSe 0.634 0.621 0.626\nSe 0.507 0.995 0.374\nSe 0.866 0.493 0.987"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNiSn.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.09), 26.4\u00b0(0.07), 32.3\u00b0(0.17), 33.4\u00b0(0.72), 34.4\u00b0(1.0), 37.4\u00b0(0.19), 39.9\u00b0(0.26), 40.8\u00b0(0.62), 54.4\u00b0(0.13), 56.5\u00b0(0.12), 57.2\u00b0(0.1), 58.3\u00b0(0.17), 61.3\u00b0(0.08), 62.0\u00b0(0.07), 66.3\u00b0(0.22), 69.5\u00b0(0.09), 70.1\u00b0(0.11), 70.8\u00b0(0.06), 74.4\u00b0(0.07), 76.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23741", "output": "4.43 7.09 7.66\n90 90 90\nYb 0.250 0.975 0.815\nYb 0.750 0.025 0.185\nYb 0.250 0.475 0.685\nYb 0.750 0.525 0.315\nNi 0.750 0.289 0.894\nNi 0.250 0.211 0.394\nNi 0.750 0.789 0.606\nNi 0.250 0.711 0.106\nSn 0.250 0.832 0.426\nSn 0.750 0.668 0.926\nSn 0.250 0.332 0.074\nSn 0.750 0.168 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuTeAs.\nThe XRD pattern shows main peaks at: 26.0\u00b0(1.0), 26.5\u00b0(0.91), 32.8\u00b0(0.07), 35.7\u00b0(0.07), 42.3\u00b0(0.28), 43.8\u00b0(0.96), 50.6\u00b0(0.31), 52.3\u00b0(0.15), 64.8\u00b0(0.06), 67.7\u00b0(0.06), 69.7\u00b0(0.11), 78.4\u00b0(0.16), 80.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145177", "output": "4.28 5.75 12.42\n90 90 90\nCu 0.250 0.609 0.835\nCu 0.750 0.391 0.165\nCu 0.750 0.109 0.665\nCu 0.250 0.891 0.335\nTe 0.250 0.866 0.664\nTe 0.750 0.134 0.336\nTe 0.750 0.366 0.836\nTe 0.250 0.634 0.164\nAs 0.250 0.877 0.981\nAs 0.750 0.123 0.019\nAs 0.750 0.377 0.519\nAs 0.250 0.623 0.481"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2OF4.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.1), 19.0\u00b0(0.06), 20.4\u00b0(0.37), 24.1\u00b0(1.0), 29.7\u00b0(0.31), 32.1\u00b0(0.26), 34.7\u00b0(0.06), 42.4\u00b0(0.53), 43.6\u00b0(0.15), 44.5\u00b0(0.11), 47.8\u00b0(0.13), 57.2\u00b0(0.19), 58.7\u00b0(0.09), 61.7\u00b0(0.12), 63.0\u00b0(0.18), 66.6\u00b0(0.05), 67.2\u00b0(0.08), 67.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117413", "output": "4.91 4.91 12.04\n90 90 144\nMn 0.928 0.072 0.196\nMn 0.742 0.258 0.908\nMn 0.258 0.742 0.408\nMn 0.072 0.928 0.696\nO 0.667 0.333 0.763\nO 0.333 0.667 0.263\nF 0.821 0.179 0.052\nF 0.882 0.118 0.446\nF 0.546 0.454 0.145\nF 0.630 0.370 0.367\nF 0.370 0.630 0.867\nF 0.454 0.546 0.645\nF 0.179 0.821 0.552\nF 0.118 0.882 0.946"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Pd.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.5), 22.1\u00b0(0.36), 24.6\u00b0(0.96), 38.8\u00b0(0.97), 39.3\u00b0(1.0), 43.2\u00b0(0.09), 44.6\u00b0(0.39), 46.5\u00b0(0.17), 56.4\u00b0(0.35), 59.4\u00b0(0.21), 62.1\u00b0(0.15), 70.6\u00b0(0.34), 74.3\u00b0(0.06), 83.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91682", "output": "4.64 4.64 8.38\n90 90 120\nMg 0.000 1.000 0.750\nMg 1.000 0.000 0.250\nMg 0.667 0.333 0.076\nMg 0.333 0.667 0.924\nMg 0.333 0.667 0.576\nMg 0.667 0.333 0.424\nPd 0.667 0.333 0.750\nPd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Fe.\nThe XRD pattern shows main peaks at: 44.0\u00b0(1.0), 64.0\u00b0(0.15), 80.9\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105878", "output": "4.11 4.11 4.11\n60 60 60\nV 0.250 0.250 0.250\nV 0.750 0.750 0.750\nV 0.500 0.500 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Co6Sn5.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.75), 34.5\u00b0(0.56), 35.2\u00b0(1.0), 36.9\u00b0(0.08), 37.5\u00b0(0.38), 41.7\u00b0(0.53), 43.3\u00b0(0.14), 43.8\u00b0(0.18), 46.1\u00b0(0.28), 55.6\u00b0(0.3), 56.7\u00b0(0.09), 62.0\u00b0(0.14), 65.4\u00b0(0.29), 68.8\u00b0(0.07), 71.8\u00b0(0.1), 72.8\u00b0(0.09), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87932", "output": "4.33 8.18 8.18\n73 74 74\nSm 0.683 0.317 0.317\nSm 0.317 0.683 0.683\nSm 0.000 0.000 0.000\nCo 0.893 0.380 0.833\nCo 0.107 0.620 0.167\nCo 0.893 0.833 0.380\nCo 0.500 0.697 0.303\nCo 0.500 0.303 0.697\nCo 0.107 0.167 0.620\nSn 0.676 0.984 0.664\nSn 0.324 0.336 0.016\nSn 0.676 0.664 0.984\nSn 0.000 0.500 0.500\nSn 0.324 0.016 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.8), 29.3\u00b0(0.6), 36.3\u00b0(1.0), 37.3\u00b0(0.74), 41.2\u00b0(0.38), 43.9\u00b0(0.49), 44.6\u00b0(0.15), 50.6\u00b0(0.52), 54.4\u00b0(0.22), 60.8\u00b0(0.06), 64.7\u00b0(0.27), 67.7\u00b0(0.17), 72.5\u00b0(0.25), 76.5\u00b0(0.1), 86.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79227", "output": "2.88 2.88 6.32\n76 76 60\nAl 0.002 0.002 0.994\nAg 0.839 0.839 0.484\nO 0.720 0.720 0.840\nO 0.280 0.280 0.160"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSb5.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.06), 23.8\u00b0(0.08), 24.5\u00b0(0.06), 25.7\u00b0(0.24), 29.2\u00b0(1.0), 34.4\u00b0(0.26), 40.6\u00b0(0.29), 43.0\u00b0(0.41), 49.8\u00b0(0.06), 52.9\u00b0(0.21), 56.2\u00b0(0.06), 60.4\u00b0(0.13), 70.5\u00b0(0.17), 77.2\u00b0(0.08), 78.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124636", "output": "4.20 4.20 11.22\n90 90 120\nBe 0.000 0.000 0.334\nSb 0.667 0.333 0.088\nSb 0.667 0.333 0.576\nSb 0.333 0.667 0.341\nSb 0.333 0.667 0.938\nSb 0.000 0.000 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Ni.\nThe XRD pattern shows main peaks at: 28.7\u00b0(0.86), 29.6\u00b0(0.22), 33.5\u00b0(1.0), 47.6\u00b0(0.37), 48.7\u00b0(0.33), 56.5\u00b0(0.12), 57.0\u00b0(0.23), 58.0\u00b0(0.11), 59.5\u00b0(0.19), 70.5\u00b0(0.1), 76.9\u00b0(0.1), 79.5\u00b0(0.17), 89.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122879", "output": "3.82 3.82 9.07\n90 90 120\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.180\nSm 0.667 0.333 0.820\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu.\nThe XRD pattern shows main peaks at: 43.3\u00b0(0.57), 45.1\u00b0(1.0), 62.9\u00b0(0.17), 68.4\u00b0(0.06), 80.7\u00b0(0.31), 84.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25062", "output": "2.50 2.50 2.50\n72 66 107\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTm2Re.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.27), 26.1\u00b0(0.09), 37.2\u00b0(1.0), 43.9\u00b0(0.14), 53.6\u00b0(0.17), 58.9\u00b0(0.06), 67.1\u00b0(0.34), 79.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161235", "output": "4.83 4.83 4.83\n60 60 60\nLi 0.250 0.250 0.250\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRe2Bi.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.18), 26.6\u00b0(0.11), 28.4\u00b0(0.15), 31.4\u00b0(0.31), 39.3\u00b0(1.0), 40.6\u00b0(0.51), 49.2\u00b0(0.09), 54.8\u00b0(0.07), 58.7\u00b0(0.22), 62.8\u00b0(0.06), 68.1\u00b0(0.07), 70.4\u00b0(0.13), 73.0\u00b0(0.32), 73.7\u00b0(0.06), 77.4\u00b0(0.07), 84.5\u00b0(0.08), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74074", "output": "3.14 3.14 6.70\n90 90 90\nBe 0.000 0.000 0.414\nRe 0.000 0.000 0.052\nRe 0.500 0.500 0.287\nBi 0.500 0.500 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsPd3Pb2.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.05), 29.8\u00b0(1.0), 33.4\u00b0(0.19), 33.7\u00b0(0.24), 39.4\u00b0(0.2), 40.0\u00b0(0.6), 42.5\u00b0(0.18), 45.2\u00b0(0.3), 48.6\u00b0(0.09), 53.4\u00b0(0.14), 55.2\u00b0(0.12), 62.1\u00b0(0.07), 63.9\u00b0(0.13), 69.8\u00b0(0.09), 72.3\u00b0(0.06), 73.8\u00b0(0.07), 80.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151731", "output": "6.98 6.98 5.92\n90 90 120\nAs 0.706 0.706 0.796\nAs 0.294 0.294 0.296\nPd 0.053 0.053 0.979\nPd 0.947 0.947 0.479\nPd 0.334 0.576 0.001\nPd 0.666 0.424 0.501\nPd 0.424 0.666 0.501\nPd 0.576 0.334 0.001\nPb 0.985 0.343 0.692\nPb 0.015 0.657 0.192\nPb 0.657 0.015 0.192\nPb 0.343 0.985 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHO2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.7), 27.4\u00b0(0.82), 36.0\u00b0(0.1), 39.2\u00b0(1.0), 45.8\u00b0(0.38), 46.6\u00b0(0.25), 54.9\u00b0(0.27), 56.6\u00b0(0.28), 61.8\u00b0(0.14), 62.5\u00b0(0.32), 64.0\u00b0(0.13), 76.3\u00b0(0.16), 82.8\u00b0(0.14), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118485", "output": "3.25 3.25 3.90\n90 90 90\nSc 0.500 0.500 0.530\nH 0.000 0.000 0.846\nO 0.000 0.000 0.591\nO 0.500 0.500 0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTiSbO6.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.09), 26.1\u00b0(1.0), 34.0\u00b0(0.33), 34.7\u00b0(0.07), 43.3\u00b0(0.23), 49.4\u00b0(0.41), 56.2\u00b0(0.25), 57.2\u00b0(0.11), 60.9\u00b0(0.13), 68.2\u00b0(0.07), 72.0\u00b0(0.06), 82.1\u00b0(0.08), 83.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176464", "output": "5.17 5.27 5.27\n120 89 90\nLa -0.000 1.000 1.000\nTi 0.500 0.667 0.333\nSb 0.500 0.333 0.667\nO 0.286 0.375 0.372\nO 0.286 0.628 0.004\nO 0.286 0.996 0.625\nO 0.714 0.628 0.625\nO 0.714 0.375 0.004\nO 0.714 0.996 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbLuIn2.\nThe XRD pattern shows main peaks at: 34.1\u00b0(1.0), 49.0\u00b0(0.17), 61.1\u00b0(0.38), 71.9\u00b0(0.11), 82.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100507", "output": "5.25 5.25 5.25\n60 60 60\nTb 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Ag2.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.23), 33.0\u00b0(0.26), 33.3\u00b0(0.2), 34.8\u00b0(1.0), 43.5\u00b0(0.32), 47.6\u00b0(0.12), 55.9\u00b0(0.18), 60.5\u00b0(0.15), 63.3\u00b0(0.09), 73.4\u00b0(0.08), 74.2\u00b0(0.19), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100293", "output": "6.13 6.13 6.13\n140 140 57\nDy 0.000 0.000 0.000\nSi 0.393 0.393 -0.000\nSi 0.607 0.607 0.000\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3N.\nThe XRD pattern shows main peaks at: 41.3\u00b0(1.0), 59.8\u00b0(0.15), 75.2\u00b0(0.27), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37174", "output": "4.38 4.38 4.38\n60 60 60\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Sb.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.32), 17.0\u00b0(0.22), 18.9\u00b0(0.47), 29.6\u00b0(1.0), 30.3\u00b0(0.9), 33.5\u00b0(0.06), 34.1\u00b0(0.33), 35.3\u00b0(0.09), 42.9\u00b0(0.36), 45.3\u00b0(0.15), 46.8\u00b0(0.08), 52.5\u00b0(0.18), 53.0\u00b0(0.36), 61.4\u00b0(0.1), 70.1\u00b0(0.14), 85.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3270", "output": "6.04 6.04 10.70\n90 90 120\nK 0.333 0.667 0.918\nK 0.667 0.333 0.418\nK 0.000 0.000 0.250\nK 0.000 0.000 0.750\nK 0.333 0.667 0.582\nK 0.667 0.333 0.082\nSb 0.667 0.333 0.750\nSb 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiSe2I.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.18), 21.9\u00b0(0.45), 26.2\u00b0(0.12), 28.1\u00b0(0.21), 28.6\u00b0(1.0), 29.0\u00b0(0.55), 29.8\u00b0(0.35), 30.1\u00b0(0.43), 33.9\u00b0(0.2), 34.5\u00b0(0.16), 40.1\u00b0(0.16), 42.0\u00b0(0.26), 42.6\u00b0(0.62), 43.3\u00b0(0.19), 45.5\u00b0(0.13), 47.0\u00b0(0.18), 48.4\u00b0(0.12), 49.9\u00b0(0.1), 52.3\u00b0(0.21), 62.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54835", "output": "4.25 7.22 10.21\n91 90 107\nCd 0.000 0.000 0.500\nCd 0.000 0.000 0.000\nBi 0.283 0.566 0.688\nBi 0.717 0.434 0.312\nSe 0.357 0.714 0.440\nSe 0.643 0.286 0.560\nSe 0.920 0.840 0.742\nSe 0.080 0.160 0.258\nI 0.640 0.281 0.925\nI 0.360 0.719 0.075"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGa5Fe.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.19), 32.3\u00b0(0.59), 33.4\u00b0(0.12), 39.3\u00b0(0.21), 39.6\u00b0(1.0), 42.2\u00b0(0.62), 54.8\u00b0(0.05), 59.0\u00b0(0.26), 61.2\u00b0(0.2), 62.0\u00b0(0.1), 70.9\u00b0(0.12), 75.4\u00b0(0.31), 75.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162928", "output": "4.28 4.28 6.88\n90 90 90\nCe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nGa 0.500 0.500 0.000\nGa 0.500 -0.000 0.314\nGa 0.000 0.500 0.314\nGa 0.500 0.000 0.686\nGa -0.000 0.500 0.686"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAgSn2.\nThe XRD pattern shows main peaks at: 34.1\u00b0(1.0), 38.7\u00b0(0.33), 41.3\u00b0(0.15), 56.0\u00b0(0.11), 57.9\u00b0(0.22), 67.2\u00b0(0.28), 70.7\u00b0(0.12), 71.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111065", "output": "4.65 4.65 4.37\n90 90 90\nDy 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni12P5.\nThe XRD pattern shows main peaks at: 32.9\u00b0(0.12), 35.9\u00b0(0.09), 38.4\u00b0(0.36), 41.2\u00b0(0.16), 41.9\u00b0(0.29), 44.6\u00b0(0.2), 47.1\u00b0(0.54), 49.0\u00b0(1.0), 54.3\u00b0(0.07), 56.4\u00b0(0.06), 60.3\u00b0(0.06), 74.2\u00b0(0.11), 74.7\u00b0(0.09), 78.5\u00b0(0.07), 79.9\u00b0(0.14), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159445", "output": "6.60 6.60 6.60\n98 98 134\nNi 0.634 0.571 0.702\nNi 0.939 0.365 0.305\nNi 0.061 0.635 0.695\nNi 0.365 0.061 0.426\nNi 0.429 0.131 0.063\nNi 0.068 0.366 0.937\nNi 0.635 0.939 0.574\nNi 0.366 0.429 0.298\nNi 0.571 0.869 0.937\nNi 0.932 0.634 0.063\nNi 0.869 0.932 0.298\nNi 0.131 0.068 0.702\nP 0.586 0.195 0.781\nP 0.805 0.586 0.392\nP 0.195 0.414 0.608\nP 0.414 0.805 0.219\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Ge5.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.09), 24.1\u00b0(0.41), 26.7\u00b0(0.85), 27.7\u00b0(0.19), 28.1\u00b0(0.32), 29.0\u00b0(0.36), 31.9\u00b0(1.0), 32.6\u00b0(0.32), 34.4\u00b0(0.6), 37.3\u00b0(0.37), 38.0\u00b0(0.52), 45.3\u00b0(0.27), 47.7\u00b0(0.11), 48.5\u00b0(0.19), 49.4\u00b0(0.08), 52.7\u00b0(0.15), 54.3\u00b0(0.32), 58.1\u00b0(0.29), 62.5\u00b0(0.1), 65.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153676", "output": "6.78 6.78 10.46\n90 90 100\nBa 0.654 0.654 0.750\nBa 0.346 0.346 0.250\nBa 0.790 0.210 0.000\nBa 0.210 0.790 0.500\nBa 0.210 0.790 0.000\nBa 0.790 0.210 0.500\nGe 0.104 0.466 0.750\nGe 0.896 0.534 0.250\nGe 0.466 0.104 0.750\nGe 0.534 0.896 0.250\nGe 0.068 0.068 0.750\nGe 0.932 0.932 0.250\nGe 0.297 0.297 0.929\nGe 0.703 0.703 0.429\nGe 0.297 0.297 0.571\nGe 0.703 0.703 0.071"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CoSi.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.32), 30.9\u00b0(1.0), 36.6\u00b0(0.21), 38.8\u00b0(0.27), 44.2\u00b0(0.61), 48.6\u00b0(0.11), 50.4\u00b0(0.79), 60.3\u00b0(0.25), 64.3\u00b0(0.19), 73.0\u00b0(0.13), 77.7\u00b0(0.13), 85.9\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74498", "output": "2.90 2.90 4.64\n90 90 90\nBe 0.000 0.000 0.769\nBe 0.000 0.000 0.231\nCo 0.500 0.500 0.000\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGe2Ir2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.76), 23.3\u00b0(0.07), 30.7\u00b0(0.13), 34.3\u00b0(0.12), 35.5\u00b0(1.0), 44.0\u00b0(0.5), 47.5\u00b0(0.63), 50.1\u00b0(0.06), 54.2\u00b0(0.06), 57.7\u00b0(0.09), 63.6\u00b0(0.15), 64.0\u00b0(0.15), 66.9\u00b0(0.09), 72.3\u00b0(0.1), 75.3\u00b0(0.24), 83.4\u00b0(0.22), 88.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155687", "output": "5.85 5.85 5.85\n138 138 59\nSc 0.000 0.000 0.000\nGe 0.382 0.382 0.000\nGe 0.618 0.618 0.000\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2VZn.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.27), 40.5\u00b0(1.0), 42.5\u00b0(0.21), 49.4\u00b0(0.28), 56.8\u00b0(0.06), 67.1\u00b0(0.22), 72.4\u00b0(0.09), 76.4\u00b0(0.14), 86.4\u00b0(0.21), 87.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194796", "output": "3.69 3.69 4.99\n111 111 90\nAl 0.500 0.500 -0.000\nAl 0.750 0.250 0.500\nV 0.000 -0.000 0.000\nZn 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2ZnAu.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.11), 35.9\u00b0(1.0), 42.4\u00b0(0.06), 51.7\u00b0(0.18), 64.6\u00b0(0.39), 76.2\u00b0(0.12), 87.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37839", "output": "5.00 5.00 5.00\n60 60 60\nEr 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nZn 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlS2O8.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.3), 19.4\u00b0(0.86), 22.5\u00b0(0.97), 30.1\u00b0(1.0), 34.0\u00b0(0.54), 35.9\u00b0(0.35), 39.8\u00b0(0.16), 41.2\u00b0(0.42), 46.0\u00b0(0.42), 49.1\u00b0(0.06), 50.7\u00b0(0.19), 53.0\u00b0(0.17), 54.4\u00b0(0.14), 58.4\u00b0(0.31), 58.7\u00b0(0.2), 60.8\u00b0(0.06), 62.5\u00b0(0.08), 71.5\u00b0(0.07), 79.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143691", "output": "5.28 5.28 7.83\n90 90 119\nSc 0.000 0.000 0.000\nTl 0.000 0.000 0.500\nS 0.333 0.667 0.228\nS 0.667 0.333 0.772\nO 0.181 0.361 0.160\nO 0.639 0.819 0.160\nO 0.361 0.181 0.840\nO 0.181 0.819 0.160\nO 0.819 0.639 0.840\nO 0.819 0.181 0.840\nO 0.333 0.667 0.413\nO 0.667 0.333 0.587"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMoO3.\nThe XRD pattern shows main peaks at: 21.9\u00b0(1.0), 23.1\u00b0(1.0), 30.8\u00b0(0.31), 31.4\u00b0(0.46), 32.5\u00b0(0.21), 38.8\u00b0(0.13), 44.6\u00b0(0.54), 47.1\u00b0(0.17), 50.1\u00b0(0.24), 50.6\u00b0(0.1), 51.5\u00b0(0.2), 51.8\u00b0(0.14), 53.2\u00b0(0.15), 57.3\u00b0(0.09), 64.2\u00b0(0.08), 65.7\u00b0(0.14), 68.0\u00b0(0.09), 69.3\u00b0(0.12), 71.6\u00b0(0.08), 73.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115218", "output": "4.07 4.07 3.86\n91 91 91\nMg 0.519 0.519 0.789\nMo 0.024 0.024 0.911\nO 0.524 0.023 0.891\nO 0.023 0.524 0.891\nO 0.024 0.024 0.405"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGe2Rh2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.06), 33.5\u00b0(0.48), 34.3\u00b0(0.08), 35.0\u00b0(1.0), 43.5\u00b0(0.49), 46.5\u00b0(0.17), 48.8\u00b0(0.19), 56.0\u00b0(0.24), 61.9\u00b0(0.17), 63.1\u00b0(0.17), 72.4\u00b0(0.06), 74.3\u00b0(0.2), 88.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15603", "output": "4.17 4.17 6.00\n110 110 90\nCe 0.000 0.000 0.000\nGe 0.622 0.622 0.244\nGe 0.378 0.378 0.756\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2MoW.\nThe XRD pattern shows main peaks at: 25.6\u00b0(0.11), 29.6\u00b0(0.27), 42.4\u00b0(1.0), 52.5\u00b0(0.07), 61.5\u00b0(0.16), 77.5\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191336", "output": "4.27 4.27 4.27\n60 60 59\nCr -0.000 -0.000 -0.000\nCr 0.500 0.500 0.500\nMo 0.250 0.250 0.250\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAl2Co.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.19), 44.3\u00b0(1.0), 64.5\u00b0(0.17), 81.6\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180020", "output": "4.09 4.09 4.09\n60 60 60\nMn 0.500 0.500 0.500\nAl 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nCo 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuO2.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.95), 29.2\u00b0(1.0), 35.6\u00b0(0.49), 36.5\u00b0(0.4), 46.8\u00b0(0.81), 50.7\u00b0(0.06), 56.6\u00b0(0.13), 60.5\u00b0(0.09), 63.6\u00b0(0.26), 64.5\u00b0(0.32), 66.2\u00b0(0.06), 69.9\u00b0(0.06), 70.6\u00b0(0.06), 73.9\u00b0(0.1), 77.5\u00b0(0.08), 79.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54461", "output": "2.83 3.37 4.67\n82 72 65\nCu 0.250 0.500 0.500\nO 0.621 0.500 0.758\nO 0.879 0.500 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeO2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.25), 36.6\u00b0(0.52), 37.2\u00b0(1.0), 46.3\u00b0(0.77), 49.6\u00b0(0.33), 56.2\u00b0(0.1), 60.4\u00b0(0.39), 66.3\u00b0(0.12), 67.5\u00b0(0.23), 75.7\u00b0(0.13), 79.3\u00b0(0.16), 79.7\u00b0(0.19), 86.7\u00b0(0.1), 88.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181093", "output": "2.78 2.78 4.91\n90 90 90\nTi 0.500 0.500 0.596\nFe 0.000 0.000 0.996\nO 0.000 -0.000 0.423\nO 0.500 0.500 -0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSb.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 41.2\u00b0(0.76), 51.1\u00b0(0.27), 59.7\u00b0(0.13), 67.6\u00b0(0.31), 75.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17904", "output": "4.38 4.38 4.38\n59 60 59\nY 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InO2F.\nThe XRD pattern shows main peaks at: 22.3\u00b0(1.0), 24.6\u00b0(0.65), 25.3\u00b0(0.57), 30.0\u00b0(0.33), 32.2\u00b0(0.27), 33.4\u00b0(0.49), 35.8\u00b0(0.16), 36.7\u00b0(0.16), 37.8\u00b0(0.42), 39.3\u00b0(0.22), 40.0\u00b0(0.12), 41.8\u00b0(0.21), 45.6\u00b0(0.16), 47.6\u00b0(0.2), 48.3\u00b0(0.15), 50.2\u00b0(0.17), 55.4\u00b0(0.18), 59.7\u00b0(0.14), 60.2\u00b0(0.2), 62.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118271", "output": "3.55 3.70 4.08\n100 94 95\nIn 0.031 0.052 -0.047\nO 0.347 0.586 0.106\nO 0.491 0.731 0.803\nF -0.095 0.171 0.461"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBrO3.\nThe XRD pattern shows main peaks at: 20.4\u00b0(1.0), 26.8\u00b0(0.29), 29.8\u00b0(0.33), 31.2\u00b0(0.77), 37.6\u00b0(0.31), 43.7\u00b0(0.59), 44.2\u00b0(0.21), 49.6\u00b0(0.21), 52.9\u00b0(0.09), 55.1\u00b0(0.19), 55.5\u00b0(0.16), 64.3\u00b0(0.19), 64.7\u00b0(0.15), 65.0\u00b0(0.13), 71.0\u00b0(0.11), 73.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134298", "output": "4.47 4.47 4.47\n79 79 79\nTa 0.059 0.059 0.059\nBr 0.768 0.768 0.768\nO 0.308 -0.198 0.308\nO 0.308 0.308 -0.198\nO -0.198 0.308 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Be2Si.\nThe XRD pattern shows main peaks at: 7.8\u00b0(0.58), 15.6\u00b0(0.23), 29.6\u00b0(0.17), 31.6\u00b0(0.85), 35.5\u00b0(1.0), 39.7\u00b0(0.08), 42.0\u00b0(0.26), 42.8\u00b0(0.13), 45.0\u00b0(0.16), 46.8\u00b0(0.1), 53.4\u00b0(0.19), 60.9\u00b0(0.11), 70.2\u00b0(0.23), 72.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71608", "output": "11.55 11.55 11.55\n164 164 21\nK 0.614 0.614 -0.000\nK 0.386 0.386 -0.000\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrNb.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.37), 32.0\u00b0(1.0), 37.7\u00b0(0.21), 45.9\u00b0(0.18), 50.3\u00b0(0.1), 57.1\u00b0(0.37), 60.9\u00b0(0.07), 67.0\u00b0(0.11), 70.5\u00b0(0.07), 76.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66509", "output": "5.59 5.59 5.59\n60 60 60\nBa 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nNb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnPt.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 32.3\u00b0(0.37), 40.4\u00b0(0.57), 41.6\u00b0(0.62), 48.4\u00b0(0.14), 53.6\u00b0(0.55), 59.4\u00b0(0.19), 72.6\u00b0(0.08), 75.1\u00b0(0.18), 76.0\u00b0(0.1), 82.5\u00b0(0.16), 84.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180970", "output": "4.34 4.34 2.77\n90 90 120\nLi 0.000 0.000 -0.000\nZn 0.667 0.333 0.500\nPt 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B5Mo2.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 35.0\u00b0(0.15), 44.3\u00b0(0.53), 46.4\u00b0(0.25), 54.2\u00b0(0.17), 59.5\u00b0(0.25), 66.2\u00b0(0.11), 74.1\u00b0(0.1), 84.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62858", "output": "3.91 3.91 10.25\n90 90 120\nB 0.333 0.667 0.339\nB 0.667 0.333 0.839\nB 0.667 0.333 0.661\nB 0.333 0.667 0.161\nB 0.500 -0.000 0.000\nB 0.000 0.500 0.000\nB 0.500 0.500 0.000\nB 0.500 -0.000 0.500\nB 0.000 0.500 0.500\nB 0.500 0.500 0.500\nMo 0.000 0.000 0.368\nMo 0.000 0.000 0.868\nMo 0.000 0.000 0.632\nMo 0.000 0.000 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3ClO.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.08), 30.2\u00b0(1.0), 35.0\u00b0(0.76), 50.3\u00b0(0.48), 59.8\u00b0(0.35), 62.7\u00b0(0.15), 73.9\u00b0(0.06), 81.8\u00b0(0.14), 84.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171687", "output": "5.13 5.13 5.13\n89 90 90\nK -0.000 0.500 0.015\nK 0.500 1.000 0.014\nK -0.000 0.000 0.514\nCl 0.500 0.500 0.514\nO 0.000 -0.000 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCr2Si2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.59), 24.3\u00b0(0.2), 32.9\u00b0(0.66), 34.2\u00b0(0.66), 35.0\u00b0(0.53), 36.7\u00b0(1.0), 46.1\u00b0(0.51), 46.9\u00b0(0.3), 48.6\u00b0(0.13), 52.5\u00b0(0.1), 53.5\u00b0(0.14), 56.3\u00b0(0.12), 58.4\u00b0(0.2), 59.0\u00b0(0.23), 61.3\u00b0(0.13), 62.3\u00b0(0.08), 66.1\u00b0(0.09), 69.1\u00b0(0.08), 69.8\u00b0(0.11), 77.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56493", "output": "3.94 3.94 6.10\n73 110 88\nNd 0.000 0.000 0.000\nCr 0.704 0.796 0.500\nCr 0.296 0.204 0.500\nSi 0.354 0.597 0.757\nSi 0.646 0.403 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SrBe2F8.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.15), 19.5\u00b0(0.54), 20.9\u00b0(0.18), 25.8\u00b0(0.16), 29.0\u00b0(0.96), 33.2\u00b0(1.0), 38.8\u00b0(0.16), 39.6\u00b0(0.36), 42.7\u00b0(0.9), 44.7\u00b0(0.42), 48.6\u00b0(0.37), 59.3\u00b0(0.17), 69.7\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176610", "output": "7.49 7.49 7.49\n42 42 42\nK 0.201 0.201 0.201\nK 0.799 0.799 0.799\nSr -0.000 -0.000 0.000\nBe 0.597 0.597 0.597\nBe 0.403 0.403 0.403\nF 0.256 0.731 0.731\nF 0.731 0.256 0.731\nF 0.731 0.731 0.256\nF 0.327 0.327 0.327\nF 0.673 0.673 0.673\nF 0.269 0.744 0.269\nF 0.269 0.269 0.744\nF 0.744 0.269 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiY2Si2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.21), 21.2\u00b0(0.23), 24.9\u00b0(0.26), 27.9\u00b0(0.28), 32.9\u00b0(0.35), 35.3\u00b0(1.0), 39.8\u00b0(0.15), 43.1\u00b0(0.16), 45.7\u00b0(0.06), 50.4\u00b0(0.07), 52.1\u00b0(0.1), 52.7\u00b0(0.15), 54.4\u00b0(0.1), 57.4\u00b0(0.19), 59.0\u00b0(0.1), 60.1\u00b0(0.09), 70.4\u00b0(0.13), 71.8\u00b0(0.08), 73.9\u00b0(0.12), 81.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58363", "output": "7.16 7.16 4.20\n90 90 90\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.000\nY 0.821 0.679 0.500\nY 0.179 0.321 0.500\nY 0.679 0.179 0.500\nY 0.321 0.821 0.500\nSi 0.619 0.881 0.000\nSi 0.381 0.119 0.000\nSi 0.881 0.381 0.000\nSi 0.119 0.619 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiNi.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.12), 26.6\u00b0(0.5), 27.8\u00b0(0.3), 36.7\u00b0(0.15), 37.1\u00b0(0.81), 37.5\u00b0(0.29), 38.8\u00b0(1.0), 40.0\u00b0(0.41), 44.1\u00b0(0.17), 44.6\u00b0(0.22), 48.0\u00b0(0.29), 57.6\u00b0(0.09), 58.5\u00b0(0.15), 62.4\u00b0(0.13), 64.2\u00b0(0.31), 66.4\u00b0(0.1), 67.2\u00b0(0.09), 73.0\u00b0(0.24), 83.2\u00b0(0.17), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147456", "output": "3.79 6.42 7.21\n90 90 90\nHf 0.250 0.017 0.314\nHf 0.250 0.517 0.186\nHf 0.750 0.983 0.686\nHf 0.750 0.483 0.814\nSi 0.250 0.271 0.614\nSi 0.250 0.771 0.886\nSi 0.750 0.729 0.386\nSi 0.750 0.229 0.114\nNi 0.250 0.142 0.937\nNi 0.250 0.642 0.563\nNi 0.750 0.858 0.063\nNi 0.750 0.358 0.437"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Re2Si2C.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.27), 20.1\u00b0(0.06), 25.1\u00b0(0.16), 32.6\u00b0(1.0), 33.3\u00b0(0.08), 34.5\u00b0(0.74), 37.7\u00b0(0.22), 39.3\u00b0(0.25), 44.4\u00b0(0.23), 48.1\u00b0(0.08), 49.2\u00b0(0.1), 54.5\u00b0(0.08), 56.1\u00b0(0.19), 56.7\u00b0(0.19), 60.5\u00b0(0.16), 62.4\u00b0(0.08), 72.9\u00b0(0.07), 74.3\u00b0(0.07), 75.4\u00b0(0.08), 84.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35407", "output": "4.08 5.96 6.14\n72 70 70\nNd 0.428 0.841 0.303\nNd 0.572 0.159 0.697\nRe 0.796 0.319 0.088\nRe 0.204 0.681 0.912\nSi 0.851 0.601 0.698\nSi 0.149 0.399 0.302\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMn2As2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.09), 29.1\u00b0(1.0), 37.0\u00b0(0.63), 39.2\u00b0(0.12), 45.8\u00b0(0.54), 47.6\u00b0(0.28), 55.1\u00b0(0.17), 60.2\u00b0(0.19), 61.8\u00b0(0.18), 68.2\u00b0(0.1), 72.7\u00b0(0.07), 74.4\u00b0(0.15), 78.8\u00b0(0.16), 84.7\u00b0(0.09), 86.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14261", "output": "3.96 3.96 6.89\n90 90 120\nYb 0.000 0.000 0.000\nMn 0.667 0.333 0.384\nMn 0.333 0.667 0.616\nAs 0.667 0.333 0.734\nAs 0.333 0.667 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2FeCoO6.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 40.9\u00b0(0.13), 47.6\u00b0(0.4), 59.3\u00b0(0.35), 69.6\u00b0(0.23), 79.3\u00b0(0.17), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163189", "output": "5.40 5.40 5.40\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nFe 0.000 -0.000 0.000\nCo 0.500 0.500 0.500\nO 0.752 0.248 0.248\nO 0.752 0.248 0.752\nO 0.752 0.752 0.248\nO 0.248 0.752 0.752\nO 0.248 0.752 0.248\nO 0.248 0.248 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVZnMo.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.07), 28.2\u00b0(0.11), 40.2\u00b0(0.56), 41.7\u00b0(1.0), 58.2\u00b0(0.19), 62.5\u00b0(0.07), 74.1\u00b0(0.36), 77.0\u00b0(0.15), 86.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188931", "output": "3.17 3.17 5.94\n90 90 90\nTi -0.000 0.000 0.864\nV 0.000 0.000 0.346\nZn 0.500 0.500 0.600\nMo 0.500 0.500 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnFeSb.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.64), 41.0\u00b0(1.0), 48.5\u00b0(0.29), 59.4\u00b0(0.16), 74.8\u00b0(0.32), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17828", "output": "4.40 4.40 4.40\n60 60 59\nZn 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KF.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.16), 39.9\u00b0(1.0), 57.7\u00b0(0.14), 65.3\u00b0(0.06), 72.5\u00b0(0.24), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58403", "output": "3.19 3.19 3.19\n90 90 90\nK 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4NiMo.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.25), 25.9\u00b0(0.13), 30.5\u00b0(1.0), 31.9\u00b0(0.58), 37.0\u00b0(0.14), 40.5\u00b0(0.07), 45.8\u00b0(0.06), 48.7\u00b0(0.36), 53.4\u00b0(0.32), 56.0\u00b0(0.06), 62.7\u00b0(0.12), 63.5\u00b0(0.22), 75.1\u00b0(0.21), 78.8\u00b0(0.05), 86.8\u00b0(0.06), 87.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66302", "output": "6.87 6.87 6.87\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nNi 0.000 0.000 0.000\nMo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pd3N.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.32), 37.2\u00b0(0.11), 41.8\u00b0(1.0), 46.0\u00b0(0.24), 60.6\u00b0(0.06), 67.1\u00b0(0.16), 70.2\u00b0(0.21), 73.3\u00b0(0.1), 79.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91607", "output": "4.84 4.84 4.84\n90 90 90\nPd 0.000 0.500 0.750\nPd 0.500 0.250 0.000\nPd 0.750 0.000 0.500\nPd 0.000 0.500 0.250\nPd 0.500 0.750 0.000\nPd 0.250 0.000 0.500\nN 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5In3.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.06), 29.9\u00b0(0.2), 30.4\u00b0(0.58), 31.2\u00b0(0.08), 32.9\u00b0(0.64), 33.4\u00b0(0.44), 33.9\u00b0(1.0), 36.6\u00b0(0.35), 42.4\u00b0(0.1), 42.8\u00b0(0.16), 47.3\u00b0(0.1), 53.3\u00b0(0.18), 54.7\u00b0(0.11), 55.7\u00b0(0.24), 62.2\u00b0(0.1), 63.0\u00b0(0.06), 72.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165441", "output": "5.97 9.10 9.10\n83 70 70\nDy 0.583 0.697 0.138\nDy 0.417 0.303 0.862\nDy 0.280 0.138 0.303\nDy 0.917 0.862 0.303\nDy 0.780 0.303 0.138\nDy 0.750 0.500 0.500\nDy 0.250 0.500 0.500\nDy 0.083 0.138 0.697\nDy 0.720 0.862 0.697\nDy 0.220 0.697 0.862\nIn 0.338 0.824 0.500\nIn 0.162 0.500 0.176\nIn 0.250 -0.000 -0.000\nIn 0.838 0.500 0.824\nIn 0.662 0.176 0.500\nIn 0.750 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMgAu.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.59), 25.6\u00b0(0.31), 27.2\u00b0(0.15), 32.2\u00b0(0.72), 35.1\u00b0(1.0), 41.3\u00b0(0.43), 42.6\u00b0(0.39), 44.2\u00b0(0.24), 48.1\u00b0(0.18), 50.6\u00b0(0.15), 62.1\u00b0(0.27), 66.2\u00b0(0.3), 67.3\u00b0(0.12), 75.3\u00b0(0.12), 76.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99439", "output": "7.57 7.57 4.10\n90 90 120\nTb 0.589 -0.000 0.000\nTb -0.000 0.589 0.000\nTb 0.411 0.411 0.000\nMg 0.246 0.000 0.500\nMg 0.000 0.246 0.500\nMg 0.754 0.754 0.500\nAu 0.333 0.667 0.500\nAu 0.667 0.333 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn3CrO8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.7\u00b0(0.4), 38.4\u00b0(0.09), 44.5\u00b0(0.59), 58.9\u00b0(0.07), 64.6\u00b0(0.18), 65.0\u00b0(0.19), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112847", "output": "5.77 5.77 5.77\n59 59 59\nLi 0.124 0.124 0.124\nLi 0.876 0.876 0.876\nMn 0.000 0.500 0.500\nMn 0.500 0.500 0.000\nMn 0.500 0.000 0.500\nCr 0.500 0.500 0.500\nO 0.262 0.262 0.262\nO 0.715 0.258 0.258\nO 0.258 0.258 0.715\nO 0.258 0.715 0.258\nO 0.742 0.285 0.742\nO 0.742 0.742 0.285\nO 0.738 0.738 0.738\nO 0.285 0.742 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2CdCu2.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.18), 29.6\u00b0(0.09), 34.1\u00b0(0.51), 36.2\u00b0(1.0), 37.9\u00b0(0.46), 43.5\u00b0(0.05), 49.6\u00b0(0.16), 50.1\u00b0(0.15), 51.7\u00b0(0.05), 56.4\u00b0(0.18), 57.1\u00b0(0.05), 57.8\u00b0(0.17), 64.1\u00b0(0.18), 68.7\u00b0(0.12), 72.5\u00b0(0.09), 73.2\u00b0(0.09), 84.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109337", "output": "7.51 7.51 3.68\n90 90 90\nDy 0.674 0.174 0.500\nDy 0.326 0.826 0.500\nDy 0.174 0.326 0.500\nDy 0.826 0.674 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000\nCu 0.120 0.620 0.000\nCu 0.880 0.380 0.000\nCu 0.620 0.880 0.000\nCu 0.380 0.120 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2ZnRu.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.13), 39.1\u00b0(1.0), 56.5\u00b0(0.16), 63.9\u00b0(0.05), 70.8\u00b0(0.28), 84.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41837", "output": "4.61 4.61 4.61\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nZn 0.750 0.750 0.750\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SiTe.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.48), 26.4\u00b0(1.0), 32.5\u00b0(0.27), 35.2\u00b0(0.43), 35.8\u00b0(0.14), 39.5\u00b0(0.6), 48.6\u00b0(0.19), 49.1\u00b0(0.12), 51.5\u00b0(0.14), 54.3\u00b0(0.08), 58.8\u00b0(0.21), 62.2\u00b0(0.16), 62.7\u00b0(0.15), 63.9\u00b0(0.17), 64.7\u00b0(0.07), 73.5\u00b0(0.1), 84.9\u00b0(0.06), 87.2\u00b0(0.07), 89.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70590", "output": "6.06 6.06 6.06\n145 145 48\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSi 0.500 0.500 0.000\nTe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaP2Ru2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.7), 31.0\u00b0(0.13), 35.1\u00b0(0.15), 36.1\u00b0(1.0), 36.5\u00b0(0.15), 44.4\u00b0(0.42), 48.6\u00b0(0.33), 58.8\u00b0(0.14), 64.6\u00b0(0.12), 65.5\u00b0(0.18), 76.3\u00b0(0.2), 84.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191563", "output": "4.08 4.08 5.70\n110 110 90\nRu 0.250 0.750 0.500\nRu 0.750 0.250 0.500\nCa 1.000 1.000 0.000\nP 0.633 0.633 0.265\nP 0.367 0.367 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl5BrCl4.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.49), 32.7\u00b0(1.0), 40.4\u00b0(0.14), 46.9\u00b0(0.07), 52.9\u00b0(0.11), 58.4\u00b0(0.24), 78.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108057", "output": "13.93 13.93 3.87\n90 90 157\nTl 0.800 0.200 0.000\nTl 0.396 0.604 0.000\nTl 0.000 0.000 0.000\nTl 0.604 0.396 0.000\nTl 0.200 0.800 0.000\nBr 0.500 0.500 0.500\nCl 0.101 0.899 0.500\nCl 0.701 0.299 0.500\nCl 0.299 0.701 0.500\nCl 0.899 0.101 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Ni2.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.47), 31.8\u00b0(0.07), 36.2\u00b0(0.53), 37.1\u00b0(1.0), 37.8\u00b0(0.16), 45.6\u00b0(0.4), 53.4\u00b0(0.15), 59.6\u00b0(0.23), 60.7\u00b0(0.15), 66.4\u00b0(0.11), 67.8\u00b0(0.17), 78.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15430", "output": "3.98 3.98 5.53\n111 111 90\nDy 0.000 0.000 0.000\nSi 0.627 0.627 0.254\nSi 0.373 0.373 0.746\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGa2Rh3.\nThe XRD pattern shows main peaks at: 29.5\u00b0(0.39), 31.6\u00b0(0.19), 36.6\u00b0(0.6), 39.5\u00b0(1.0), 43.8\u00b0(0.31), 47.4\u00b0(0.23), 55.0\u00b0(0.14), 61.3\u00b0(0.26), 61.6\u00b0(0.27), 65.9\u00b0(0.26), 82.8\u00b0(0.11), 85.1\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173453", "output": "3.84 5.67 5.67\n119 90 90\nLa -0.000 -0.000 0.500\nGa 0.000 0.333 0.167\nGa -0.000 0.667 0.833\nRh 0.500 0.500 0.500\nRh 0.500 -0.000 0.000\nRh 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Ta.\nThe XRD pattern shows main peaks at: 7.5\u00b0(0.06), 22.6\u00b0(0.12), 27.3\u00b0(0.06), 28.4\u00b0(0.55), 30.3\u00b0(0.2), 31.3\u00b0(1.0), 35.8\u00b0(0.18), 41.3\u00b0(0.25), 47.6\u00b0(0.07), 48.3\u00b0(0.3), 54.0\u00b0(0.08), 57.0\u00b0(0.08), 58.1\u00b0(0.19), 58.7\u00b0(0.17), 65.4\u00b0(0.07), 77.9\u00b0(0.07), 79.4\u00b0(0.16), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124982", "output": "3.77 3.77 11.78\n90 90 120\nAc 0.667 0.333 0.210\nAc 0.000 0.000 0.500\nAc 0.333 0.667 0.790\nTa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnOF2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.48), 24.3\u00b0(1.0), 25.7\u00b0(0.22), 28.8\u00b0(0.35), 32.1\u00b0(0.19), 37.3\u00b0(0.24), 40.4\u00b0(0.06), 41.1\u00b0(0.11), 41.8\u00b0(0.13), 43.4\u00b0(0.08), 44.9\u00b0(0.06), 47.9\u00b0(0.24), 49.7\u00b0(0.14), 52.0\u00b0(0.25), 53.3\u00b0(0.23), 54.5\u00b0(0.09), 59.4\u00b0(0.07), 63.6\u00b0(0.15), 67.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46782", "output": "5.67 4.87 7.40\n90 101 90\nMn 0.393 0.996 0.690\nMn 0.893 0.504 0.690\nMn 0.107 0.496 0.310\nMn 0.607 0.004 0.310\nO -0.003 0.397 0.940\nO 0.497 0.103 0.940\nO 0.503 0.897 0.060\nO 0.003 0.603 0.060\nF 0.096 0.836 0.733\nF 0.596 0.664 0.733\nF 0.182 0.337 0.586\nF 0.682 0.163 0.586\nF 0.318 0.837 0.414\nF 0.818 0.663 0.414\nF 0.404 0.336 0.267\nF 0.904 0.164 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2AlTl.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.24), 32.9\u00b0(1.0), 38.8\u00b0(0.14), 47.2\u00b0(0.18), 51.7\u00b0(0.06), 58.7\u00b0(0.37), 69.0\u00b0(0.11), 78.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157235", "output": "5.45 5.45 5.45\n60 60 60\nPr 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nTl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnCo3O8.\nThe XRD pattern shows main peaks at: 18.6\u00b0(1.0), 37.3\u00b0(0.31), 38.7\u00b0(0.06), 44.5\u00b0(0.18), 45.1\u00b0(0.36), 48.6\u00b0(0.06), 59.2\u00b0(0.09), 64.0\u00b0(0.09), 65.8\u00b0(0.05), 66.4\u00b0(0.08), 69.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43813", "output": "5.70 5.68 5.63\n59 61 90\nLi 0.500 0.500 0.500\nLi 0.500 -0.000 0.500\nMn 0.000 0.000 0.000\nCo 0.000 0.500 0.000\nCo -0.000 0.500 0.500\nCo -0.000 -0.000 0.500\nO 0.206 0.734 0.031\nO 0.206 0.236 0.031\nO 0.207 0.732 0.536\nO 0.213 0.234 0.532\nO 0.787 0.766 0.468\nO 0.793 0.268 0.464\nO 0.794 0.764 0.969\nO 0.794 0.266 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4FeNi3O12.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.23), 32.6\u00b0(1.0), 33.2\u00b0(0.97), 40.3\u00b0(0.2), 41.3\u00b0(0.08), 47.2\u00b0(0.6), 58.2\u00b0(0.22), 58.6\u00b0(0.37), 59.6\u00b0(0.18), 68.3\u00b0(0.16), 69.6\u00b0(0.16), 78.1\u00b0(0.1), 79.0\u00b0(0.1), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178289", "output": "5.40 7.71 5.49\n90 90 91\nLa 0.500 0.245 0.000\nLa 0.000 0.755 0.500\nLa 0.500 0.755 -0.000\nLa 1.000 0.245 0.500\nFe 0.500 0.500 0.500\nNi -0.000 0.500 -0.000\nNi 0.500 -0.000 0.500\nNi -0.000 -0.000 -0.000\nO 0.222 0.526 0.716\nO 0.725 0.026 0.225\nO 0.282 0.472 0.224\nO 0.774 0.973 0.726\nO 0.003 0.750 0.055\nO 0.498 0.252 0.552\nO 0.718 0.528 0.776\nO 0.226 0.027 0.274\nO -0.003 0.250 0.945\nO 0.502 0.748 0.448\nO 0.778 0.474 0.284\nO 0.275 0.974 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.48), 27.7\u00b0(0.19), 31.4\u00b0(1.0), 32.1\u00b0(0.14), 42.9\u00b0(0.37), 46.9\u00b0(0.29), 52.6\u00b0(0.13), 54.1\u00b0(0.23), 56.8\u00b0(0.1), 70.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25049", "output": "6.62 6.62 6.62\n114 114 114\nSe 0.293 0.163 0.914\nSe 0.914 0.293 0.163\nSe 0.163 0.914 0.293\nSe 0.707 0.837 0.086\nSe 0.086 0.707 0.837\nSe 0.837 0.086 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2AlNi2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.14), 21.5\u00b0(0.09), 27.1\u00b0(0.74), 33.1\u00b0(0.14), 34.8\u00b0(1.0), 36.5\u00b0(0.28), 39.2\u00b0(0.47), 39.8\u00b0(0.48), 41.3\u00b0(0.39), 43.6\u00b0(0.36), 55.5\u00b0(0.16), 58.2\u00b0(0.24), 60.5\u00b0(0.28), 61.4\u00b0(0.1), 70.4\u00b0(0.3), 74.4\u00b0(0.11), 75.5\u00b0(0.1), 78.3\u00b0(0.11), 82.7\u00b0(0.09), 85.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92739", "output": "4.15 5.36 5.36\n60 67 67\nDy 0.203 0.297 0.297\nDy 0.797 0.703 0.703\nAl 0.000 0.000 0.000\nNi 0.500 0.268 0.732\nNi 0.500 0.732 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.76), 38.0\u00b0(0.35), 47.1\u00b0(1.0), 51.9\u00b0(0.11), 63.5\u00b0(0.12), 67.3\u00b0(0.3), 70.2\u00b0(0.25), 71.2\u00b0(0.15), 86.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113647", "output": "4.59 4.59 4.59\n35 35 35\nAl 0.500 0.500 0.500\nH 0.000 0.000 0.000\nO 0.245 0.245 0.245\nO 0.755 0.755 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2CuN2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.43), 27.4\u00b0(0.73), 33.9\u00b0(0.44), 41.1\u00b0(1.0), 50.8\u00b0(0.13), 53.6\u00b0(0.33), 65.0\u00b0(0.26), 65.6\u00b0(0.34), 79.3\u00b0(0.09), 89.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101248", "output": "3.42 3.42 5.81\n107 107 89\nFe 0.981 0.519 0.500\nFe 0.481 0.019 0.500\nCu 0.232 0.268 0.000\nN 0.058 0.095 0.653\nN 0.405 0.442 0.347"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm5Pb3.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.09), 26.4\u00b0(0.25), 28.7\u00b0(0.09), 29.6\u00b0(0.23), 32.5\u00b0(1.0), 32.9\u00b0(0.73), 33.6\u00b0(0.38), 34.8\u00b0(0.12), 41.4\u00b0(0.11), 42.9\u00b0(0.18), 47.8\u00b0(0.14), 50.6\u00b0(0.3), 54.4\u00b0(0.11), 64.5\u00b0(0.23), 65.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169622", "output": "9.23 9.23 6.75\n90 90 120\nSm 0.667 0.333 0.500\nSm 0.333 0.667 0.500\nSm 0.333 0.667 -0.000\nSm 0.667 0.333 -0.000\nSm 0.762 0.762 0.250\nSm 0.238 1.000 0.250\nSm 1.000 0.238 0.250\nSm 0.238 0.238 0.750\nSm 0.762 0.000 0.750\nSm 0.000 0.762 0.750\nPb 0.394 0.394 0.250\nPb 0.606 0.000 0.250\nPb 0.000 0.606 0.250\nPb 0.606 0.606 0.750\nPb 0.394 0.000 0.750\nPb 0.000 0.394 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be4NbRu.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 40.5\u00b0(0.9), 47.9\u00b0(0.65), 58.7\u00b0(0.11), 73.7\u00b0(0.29), 87.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192229", "output": "4.45 4.45 4.45\n60 60 60\nRu -0.000 0.000 -0.000\nNb 0.250 0.250 0.250\nBe 0.624 0.624 0.127\nBe 0.624 0.127 0.624\nBe 0.624 0.624 0.624\nBe 0.127 0.624 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTm3.\nThe XRD pattern shows main peaks at: 31.2\u00b0(1.0), 36.1\u00b0(0.31), 36.4\u00b0(0.17), 52.2\u00b0(0.23), 61.8\u00b0(0.29), 62.3\u00b0(0.14), 65.1\u00b0(0.11), 85.3\u00b0(0.12), 87.7\u00b0(0.07), 88.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38422", "output": "6.06 6.06 6.06\n131 131 71\nPr 0.000 0.000 0.000\nTm 0.750 0.250 0.500\nTm 0.250 0.750 0.500\nTm 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuAl4.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.66), 21.2\u00b0(0.48), 24.0\u00b0(0.54), 25.8\u00b0(0.29), 28.0\u00b0(1.0), 28.6\u00b0(0.17), 35.9\u00b0(0.65), 38.4\u00b0(0.46), 38.9\u00b0(0.39), 40.5\u00b0(0.18), 41.0\u00b0(0.22), 44.1\u00b0(0.17), 46.8\u00b0(0.17), 48.0\u00b0(0.24), 48.6\u00b0(0.15), 49.1\u00b0(0.14), 50.3\u00b0(0.16), 57.8\u00b0(0.23), 59.3\u00b0(0.11), 72.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151512", "output": "7.89 7.89 7.89\n147 133 57\nPu 0.138 0.888 0.250\nPu 0.862 0.112 0.750\nAl 0.362 0.112 0.250\nAl 0.638 0.888 0.750\nAl 0.500 0.500 0.000\nAl -0.000 0.500 0.500\nAl 0.674 0.698 0.975\nAl 0.223 0.698 0.525\nAl 0.777 0.302 0.475\nAl 0.326 0.302 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSi3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.31), 26.6\u00b0(0.19), 32.7\u00b0(0.1), 38.0\u00b0(0.52), 42.7\u00b0(1.0), 54.8\u00b0(0.13), 68.6\u00b0(0.16), 71.9\u00b0(0.16), 81.2\u00b0(0.14), 84.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38313", "output": "5.47 5.47 4.73\n90 89 119\nLi 0.666 0.334 0.250\nLi 0.334 0.666 0.750\nSi 0.843 0.157 0.750\nSi 0.313 0.156 0.750\nSi 0.844 0.687 0.750\nSi 0.157 0.843 0.250\nSi 0.687 0.844 0.250\nSi 0.156 0.313 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeRhCl.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.29), 15.6\u00b0(0.6), 25.2\u00b0(0.09), 27.3\u00b0(0.08), 31.5\u00b0(1.0), 37.1\u00b0(0.08), 41.0\u00b0(0.1), 41.9\u00b0(0.3), 42.5\u00b0(0.17), 47.4\u00b0(0.32), 49.0\u00b0(0.14), 50.6\u00b0(0.06), 54.9\u00b0(0.1), 56.5\u00b0(0.19), 59.4\u00b0(0.12), 65.6\u00b0(0.06), 66.7\u00b0(0.07), 76.7\u00b0(0.07), 78.2\u00b0(0.06), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3537", "output": "3.71 6.71 6.78\n118 105 90\nTe 0.868 0.537 0.737\nTe 0.132 0.463 0.263\nRh 0.251 0.247 0.503\nRh 0.749 0.753 0.497\nCl 0.369 0.038 0.738\nCl 0.631 0.962 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMnO3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.16), 32.9\u00b0(1.0), 40.6\u00b0(0.21), 47.3\u00b0(0.34), 53.3\u00b0(0.08), 58.8\u00b0(0.4), 69.1\u00b0(0.2), 78.7\u00b0(0.17), 83.3\u00b0(0.06), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157004", "output": "3.85 3.85 3.85\n90 90 90\nCe 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyMg2Mn3S8.\nThe XRD pattern shows main peaks at: 14.7\u00b0(1.0), 16.9\u00b0(0.19), 24.2\u00b0(0.21), 28.3\u00b0(0.76), 34.2\u00b0(0.94), 45.0\u00b0(0.26), 48.8\u00b0(0.42), 49.5\u00b0(0.42), 61.6\u00b0(0.16), 72.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140915", "output": "7.46 7.46 7.46\n59 59 59\nDy 0.500 0.500 0.500\nMg 0.876 0.876 0.876\nMg 0.124 0.124 0.124\nMn 0.500 0.500 -0.000\nMn 1.000 0.500 0.500\nMn 0.500 -0.000 0.500\nS 0.742 0.742 0.742\nS 0.245 0.245 0.721\nS 0.245 0.721 0.245\nS 0.721 0.245 0.245\nS 0.755 0.279 0.755\nS 0.279 0.755 0.755\nS 0.258 0.258 0.258\nS 0.755 0.755 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSbPd2.\nThe XRD pattern shows main peaks at: 11.9\u00b0(1.0), 14.0\u00b0(0.35), 19.2\u00b0(0.16), 23.2\u00b0(0.21), 23.9\u00b0(0.2), 28.3\u00b0(0.06), 29.9\u00b0(0.11), 34.4\u00b0(0.08), 36.2\u00b0(0.07), 36.9\u00b0(0.07), 39.2\u00b0(0.12), 44.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82110", "output": "9.66 9.19 9.19\n60 58 58\nCu 0.000 0.000 0.000\nSb 0.500 0.000 0.000\nPd 0.749 -0.000 -0.000\nPd 0.251 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlRhO3.\nThe XRD pattern shows main peaks at: 15.0\u00b0(1.0), 30.2\u00b0(0.53), 32.9\u00b0(0.63), 33.8\u00b0(0.21), 36.3\u00b0(0.92), 45.3\u00b0(0.83), 58.8\u00b0(0.41), 61.0\u00b0(0.14), 67.5\u00b0(0.3), 71.1\u00b0(0.16), 77.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99596", "output": "3.14 3.14 11.83\n90 90 120\nAl 0.333 0.667 0.250\nAl 0.667 0.333 0.750\nRh 0.000 0.000 0.000\nRh 0.000 0.000 0.500\nO 0.333 0.667 0.086\nO 0.000 0.000 0.250\nO 0.333 0.667 0.414\nO 0.000 0.000 0.750\nO 0.667 0.333 0.586\nO 0.667 0.333 0.914"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3As2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.32), 31.0\u00b0(1.0), 34.6\u00b0(0.46), 35.2\u00b0(0.48), 36.1\u00b0(0.85), 36.5\u00b0(0.88), 37.2\u00b0(0.4), 38.5\u00b0(0.19), 39.7\u00b0(0.83), 43.2\u00b0(0.17), 43.9\u00b0(0.15), 46.0\u00b0(0.26), 49.6\u00b0(0.47), 52.2\u00b0(0.23), 57.3\u00b0(0.16), 59.7\u00b0(0.15), 62.3\u00b0(0.19), 63.2\u00b0(0.21), 65.2\u00b0(0.16), 74.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140257", "output": "3.67 10.12 10.53\n90 90 90\nHf 0.250 0.625 0.545\nHf 0.750 0.793 0.788\nHf 0.750 0.707 0.288\nHf 0.250 0.293 0.712\nHf 0.250 0.569 0.874\nHf 0.250 0.931 0.374\nHf 0.250 0.207 0.212\nHf 0.750 0.069 0.626\nHf 0.750 0.125 0.955\nHf 0.750 0.375 0.455\nHf 0.250 0.875 0.045\nHf 0.750 0.431 0.126\nAs 0.250 0.501 0.306\nAs 0.250 0.178 0.468\nAs 0.250 0.322 0.968\nAs 0.750 0.822 0.532\nAs 0.750 0.678 0.032\nAs 0.750 0.499 0.694\nAs 0.750 0.001 0.194\nAs 0.250 0.999 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Al3.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.38), 22.6\u00b0(0.42), 26.9\u00b0(0.56), 31.9\u00b0(0.36), 33.1\u00b0(0.59), 35.0\u00b0(0.38), 37.6\u00b0(1.0), 38.0\u00b0(0.29), 39.9\u00b0(0.58), 55.4\u00b0(0.11), 57.5\u00b0(0.28), 67.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57881", "output": "5.52 5.52 7.45\n100 100 119\nHf 0.138 0.767 0.894\nHf 0.873 0.244 0.106\nHf 0.017 0.888 0.394\nHf 0.494 0.623 0.606\nAl 0.627 0.627 0.000\nAl 0.877 0.377 0.500\nAl 0.543 0.177 0.728\nAl 0.449 0.815 0.272\nAl 0.427 0.293 0.228\nAl 0.065 0.199 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSn7.\nThe XRD pattern shows main peaks at: 23.3\u00b0(1.0), 38.5\u00b0(0.8), 45.4\u00b0(0.5), 55.5\u00b0(0.15), 61.0\u00b0(0.23), 69.6\u00b0(0.3), 74.5\u00b0(0.17), 82.4\u00b0(0.1), 87.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122552", "output": "6.62 6.62 6.62\n90 90 90\nCd 0.000 0.000 0.500\nSn 0.247 0.247 0.747\nSn 0.000 0.500 0.000\nSn 0.247 0.753 0.253\nSn 0.500 0.000 0.000\nSn 0.753 0.247 0.253\nSn 0.500 0.500 0.500\nSn 0.753 0.753 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPt.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.13), 39.1\u00b0(1.0), 56.5\u00b0(0.17), 63.9\u00b0(0.06), 70.8\u00b0(0.32), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129381", "output": "3.26 3.26 3.26\n90 90 90\nNb 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNi3.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.12), 42.2\u00b0(1.0), 48.4\u00b0(0.32), 50.6\u00b0(0.13), 70.9\u00b0(0.1), 72.6\u00b0(0.18), 86.1\u00b0(0.22), 89.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38653", "output": "4.48 4.48 4.48\n130 130 72\nNa 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAl5Ni2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.07), 22.9\u00b0(0.21), 24.4\u00b0(0.19), 31.4\u00b0(0.17), 38.0\u00b0(0.13), 40.1\u00b0(1.0), 44.9\u00b0(0.38), 49.9\u00b0(0.08), 51.8\u00b0(0.09), 60.2\u00b0(0.08), 65.4\u00b0(0.12), 69.4\u00b0(0.12), 79.6\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18571", "output": "4.03 4.03 7.84\n104 104 90\nZr 0.000 0.000 0.000\nAl 0.500 0.500 -0.000\nAl 0.648 0.148 0.296\nAl 0.148 0.648 0.296\nAl 0.352 0.852 0.704\nAl 0.852 0.352 0.704\nNi 0.239 0.239 0.477\nNi 0.761 0.761 0.523"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLa2Co3O9.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.08), 33.1\u00b0(1.0), 40.9\u00b0(0.15), 47.5\u00b0(0.31), 59.2\u00b0(0.37), 69.5\u00b0(0.2), 79.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172553", "output": "5.41 5.41 6.62\n90 90 120\nSr 0.667 0.333 0.833\nLa 0.333 0.667 0.165\nLa -0.000 0.000 0.502\nCo 0.333 0.667 0.670\nCo -0.000 0.000 0.997\nCo 0.667 0.333 0.333\nO 0.667 0.833 0.833\nO 0.328 0.164 0.174\nO 0.006 0.503 0.493\nO 0.497 0.994 0.493\nO 0.167 0.333 0.833\nO 0.836 0.672 0.174\nO 0.497 0.503 0.493\nO 0.167 0.833 0.833\nO 0.836 0.164 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Cl.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.82), 37.8\u00b0(1.0), 39.2\u00b0(0.2), 43.4\u00b0(0.16), 44.2\u00b0(0.29), 51.1\u00b0(0.17), 60.5\u00b0(0.09), 63.7\u00b0(0.19), 64.4\u00b0(0.08), 75.9\u00b0(0.11), 77.1\u00b0(0.2), 80.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70106", "output": "5.08 5.08 5.08\n132 132 69\nNa 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeF6.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 28.5\u00b0(0.55), 37.7\u00b0(0.24), 39.3\u00b0(0.19), 42.4\u00b0(0.12), 45.2\u00b0(0.58), 49.4\u00b0(0.15), 53.1\u00b0(0.08), 59.1\u00b0(0.07), 63.7\u00b0(0.09), 64.8\u00b0(0.19), 77.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21982", "output": "4.89 4.89 4.89\n98 98 98\nBa 0.500 0.500 0.500\nGe 0.000 0.000 0.000\nF 0.268 0.268 0.924\nF 0.268 0.924 0.268\nF 0.732 0.076 0.732\nF 0.732 0.732 0.076\nF 0.076 0.732 0.732\nF 0.924 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgSe2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.21), 27.9\u00b0(1.0), 28.6\u00b0(0.18), 29.0\u00b0(0.15), 31.5\u00b0(0.21), 32.7\u00b0(0.23), 34.4\u00b0(0.22), 36.3\u00b0(0.27), 37.1\u00b0(0.67), 39.2\u00b0(0.17), 41.2\u00b0(0.12), 42.1\u00b0(0.09), 45.3\u00b0(0.27), 45.9\u00b0(0.15), 47.4\u00b0(0.09), 49.1\u00b0(0.19), 50.5\u00b0(0.09), 54.4\u00b0(0.11), 69.2\u00b0(0.1), 86.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154672", "output": "4.24 6.80 13.81\n90 90 90\nY 0.784 0.293 0.873\nY 0.284 0.207 0.127\nY 0.716 0.707 0.373\nY 0.216 0.793 0.627\nAg 0.007 0.292 0.628\nAg 0.507 0.208 0.372\nAg 0.493 0.708 0.128\nAg -0.007 0.792 0.872\nSe 0.284 0.087 0.774\nSe 0.784 0.413 0.226\nSe 0.216 0.913 0.274\nSe 0.716 0.587 0.726\nSe 0.277 0.493 0.974\nSe 0.777 0.007 0.026\nSe 0.223 0.507 0.474\nSe 0.723 0.993 0.526"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGa2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.11), 32.0\u00b0(1.0), 42.3\u00b0(0.4), 54.0\u00b0(0.22), 61.3\u00b0(0.28), 71.0\u00b0(0.19), 77.5\u00b0(0.07), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148716", "output": "4.27 4.27 4.29\n90 90 119\nNd 0.000 0.000 0.000\nGa 0.333 0.667 0.500\nGa 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCdPt.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.71), 30.7\u00b0(0.42), 37.4\u00b0(1.0), 37.7\u00b0(0.69), 43.5\u00b0(0.13), 49.2\u00b0(0.64), 54.2\u00b0(0.23), 58.7\u00b0(0.11), 63.9\u00b0(0.06), 67.7\u00b0(0.27), 76.0\u00b0(0.19), 76.5\u00b0(0.25), 79.8\u00b0(0.1), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183758", "output": "4.81 4.81 2.91\n90 90 120\nNa -0.000 0.000 -0.000\nCd 0.333 0.667 0.500\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuN.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.32), 34.9\u00b0(1.0), 49.7\u00b0(0.99), 62.5\u00b0(0.27), 72.3\u00b0(0.05), 73.3\u00b0(0.23), 82.9\u00b0(0.18), 83.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37094", "output": "2.97 2.97 5.22\n90 90 119\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000\nN 0.333 0.667 0.250\nN 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Si2NiO8.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.38), 17.1\u00b0(0.41), 22.3\u00b0(1.0), 24.1\u00b0(0.19), 28.1\u00b0(0.18), 28.5\u00b0(0.34), 33.6\u00b0(0.53), 34.6\u00b0(0.87), 37.5\u00b0(0.09), 41.4\u00b0(0.14), 50.4\u00b0(0.08), 55.8\u00b0(0.1), 59.4\u00b0(0.14), 61.2\u00b0(0.21), 61.5\u00b0(0.21), 77.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133627", "output": "5.19 5.19 6.22\n89 89 90\nLi 0.793 0.827 0.259\nLi 0.692 0.308 -0.000\nLi 0.331 0.669 0.500\nLi 0.681 0.319 0.500\nLi 0.173 0.207 0.741\nSi 0.817 0.830 0.745\nSi 0.170 0.183 0.255\nNi 0.322 0.678 -0.000\nO 0.689 0.696 0.970\nO 0.700 0.695 0.533\nO 0.225 0.861 0.241\nO 0.858 0.199 0.249\nO 0.139 0.775 0.759\nO 0.801 0.142 0.751\nO 0.304 0.311 0.030\nO 0.305 0.300 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiRh2S4.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 28.5\u00b0(0.39), 29.3\u00b0(0.57), 33.0\u00b0(0.46), 33.8\u00b0(0.77), 35.8\u00b0(0.08), 44.2\u00b0(0.48), 44.7\u00b0(0.83), 46.4\u00b0(0.07), 51.1\u00b0(0.42), 52.5\u00b0(0.22), 54.0\u00b0(0.15), 55.4\u00b0(0.07), 59.4\u00b0(0.15), 60.9\u00b0(0.06), 61.8\u00b0(0.06), 63.5\u00b0(0.11), 69.3\u00b0(0.14), 71.0\u00b0(0.23), 87.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155233", "output": "6.50 6.50 6.25\n118 118 31\nTi 0.000 0.000 0.000\nRh 0.262 0.262 0.250\nRh 0.738 0.738 0.750\nS 0.870 0.870 0.190\nS 0.631 0.631 0.297\nS 0.369 0.369 0.703\nS 0.130 0.130 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAl3C3.\nThe XRD pattern shows main peaks at: 10.1\u00b0(1.0), 20.3\u00b0(0.23), 30.5\u00b0(0.19), 32.2\u00b0(0.7), 36.9\u00b0(0.48), 54.3\u00b0(0.15), 55.3\u00b0(0.09), 58.5\u00b0(0.09), 64.5\u00b0(0.1), 67.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164416", "output": "3.38 3.38 17.51\n90 90 119\nU -0.000 -0.000 0.003\nU -0.000 -0.000 0.503\nAl 0.333 0.667 0.137\nAl 0.667 0.333 0.869\nAl 0.667 0.333 0.637\nAl 0.333 0.667 0.753\nAl 0.333 0.667 0.369\nAl 0.667 0.333 0.253\nC 0.333 0.667 0.599\nC 0.667 0.333 0.408\nC 0.333 0.667 0.908\nC 0.667 0.333 0.099\nC 0.667 0.333 0.753\nC 0.333 0.667 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbDyBr3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.76), 21.9\u00b0(0.22), 22.7\u00b0(0.66), 23.7\u00b0(0.24), 27.3\u00b0(0.17), 29.7\u00b0(0.14), 30.7\u00b0(0.14), 32.0\u00b0(0.71), 32.5\u00b0(1.0), 35.3\u00b0(0.32), 36.3\u00b0(0.22), 37.6\u00b0(0.13), 39.0\u00b0(0.21), 40.2\u00b0(0.16), 41.1\u00b0(0.33), 44.7\u00b0(0.11), 46.3\u00b0(0.66), 48.4\u00b0(0.29), 56.1\u00b0(0.15), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120470", "output": "7.51 8.10 11.18\n90 90 90\nRb 0.022 0.437 0.250\nRb 0.978 0.563 0.750\nRb 0.522 0.063 0.750\nRb 0.478 0.937 0.250\nDy 0.000 0.000 0.000\nDy 0.500 0.500 0.000\nDy 0.000 0.000 0.500\nDy 0.500 0.500 0.500\nBr 0.447 0.493 0.750\nBr 0.553 0.507 0.250\nBr 0.805 0.297 0.528\nBr 0.195 0.703 0.472\nBr 0.305 0.203 0.472\nBr 0.695 0.797 0.972\nBr 0.695 0.797 0.528\nBr 0.805 0.297 0.972\nBr 0.053 0.993 0.750\nBr 0.305 0.203 0.028\nBr 0.195 0.703 0.028\nBr 0.947 0.007 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAsO4.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 33.3\u00b0(0.68), 35.8\u00b0(0.17), 49.7\u00b0(0.53), 51.5\u00b0(0.15), 58.1\u00b0(0.12), 62.7\u00b0(0.18), 64.0\u00b0(0.12), 69.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10202", "output": "5.95 5.95 5.95\n106 106 115\nY 0.375 0.625 0.750\nY 0.625 0.375 0.250\nAs 0.875 0.125 0.750\nAs 0.125 0.875 0.250\nO 0.302 0.234 0.432\nO 0.869 0.302 0.568\nO 0.234 0.302 0.932\nO 0.302 0.869 0.068\nO 0.131 0.698 0.432\nO 0.698 0.766 0.568\nO 0.698 0.131 0.932\nO 0.766 0.698 0.068"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrBr3.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.25), 26.7\u00b0(0.86), 30.4\u00b0(0.24), 34.2\u00b0(1.0), 38.3\u00b0(0.24), 39.9\u00b0(0.2), 46.9\u00b0(0.21), 52.2\u00b0(0.29), 52.7\u00b0(0.11), 55.1\u00b0(0.09), 60.1\u00b0(0.19), 62.3\u00b0(0.06), 79.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125194", "output": "3.76 3.76 9.95\n89 89 124\nCr 0.250 0.250 0.125\nBr 0.250 0.250 0.625\nBr 0.750 0.750 0.301\nBr 0.750 0.750 0.949"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPb3.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.06), 21.6\u00b0(0.25), 25.9\u00b0(0.09), 30.0\u00b0(0.22), 31.5\u00b0(0.27), 34.0\u00b0(1.0), 41.2\u00b0(0.06), 43.3\u00b0(0.06), 44.1\u00b0(0.16), 53.3\u00b0(0.18), 57.7\u00b0(0.23), 63.3\u00b0(0.22), 64.8\u00b0(0.16), 82.4\u00b0(0.08), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106489", "output": "6.87 6.87 5.68\n90 90 120\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750\nPb 0.831 0.169 0.750\nPb 0.339 0.169 0.750\nPb 0.831 0.661 0.750\nPb 0.169 0.831 0.250\nPb 0.661 0.831 0.250\nPb 0.169 0.339 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPRu2C.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.14), 30.0\u00b0(0.37), 34.0\u00b0(0.82), 34.8\u00b0(0.4), 35.8\u00b0(1.0), 36.4\u00b0(0.34), 41.7\u00b0(0.26), 46.3\u00b0(0.13), 48.4\u00b0(0.27), 52.1\u00b0(0.11), 54.7\u00b0(0.07), 56.2\u00b0(0.09), 58.0\u00b0(0.13), 61.0\u00b0(0.14), 62.7\u00b0(0.25), 65.3\u00b0(0.15), 72.0\u00b0(0.07), 75.7\u00b0(0.09), 82.0\u00b0(0.09), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105894", "output": "5.85 5.85 7.05\n90 90 142\nHo 0.543 0.457 0.250\nHo 0.457 0.543 0.750\nP 0.268 0.732 0.250\nP 0.732 0.268 0.750\nRu 0.835 0.165 0.053\nRu 0.165 0.835 0.947\nRu 0.165 0.835 0.553\nRu 0.835 0.165 0.447\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAgS2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.39), 30.8\u00b0(0.55), 32.8\u00b0(1.0), 38.4\u00b0(0.16), 45.6\u00b0(0.12), 46.3\u00b0(0.71), 54.7\u00b0(0.3), 56.0\u00b0(0.11), 59.8\u00b0(0.15), 65.3\u00b0(0.13), 67.0\u00b0(0.07), 73.9\u00b0(0.17), 74.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181362", "output": "3.35 3.35 7.96\n90 90 120\nNb -0.000 0.000 0.500\nAg 0.667 0.333 0.000\nS 0.667 0.333 0.303\nS 0.667 0.333 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CaSi.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.07), 27.3\u00b0(0.78), 39.0\u00b0(1.0), 48.3\u00b0(0.18), 56.3\u00b0(0.15), 63.7\u00b0(0.23), 70.6\u00b0(0.28), 83.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39882", "output": "4.62 4.62 4.62\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nCa 0.250 0.250 0.250\nSi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTlF4.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 26.1\u00b0(0.5), 37.3\u00b0(0.74), 44.1\u00b0(0.93), 46.1\u00b0(0.18), 53.8\u00b0(0.06), 59.1\u00b0(0.24), 60.8\u00b0(0.21), 67.3\u00b0(0.27), 72.0\u00b0(0.3), 79.6\u00b0(0.12), 84.0\u00b0(0.2), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186415", "output": "4.82 4.82 4.82\n60 60 60\nMg -0.000 0.000 -0.000\nTl 0.750 0.750 0.750\nF 0.374 0.374 0.877\nF 0.374 0.877 0.374\nF 0.877 0.374 0.374\nF 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdInNi.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.07), 32.9\u00b0(1.0), 35.7\u00b0(0.85), 36.3\u00b0(0.62), 41.4\u00b0(0.22), 43.2\u00b0(0.15), 46.1\u00b0(0.22), 50.3\u00b0(0.13), 55.8\u00b0(0.25), 60.1\u00b0(0.28), 63.7\u00b0(0.12), 66.7\u00b0(0.26), 70.6\u00b0(0.1), 76.9\u00b0(0.09), 78.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90179", "output": "3.93 7.56 7.56\n119 90 90\nNd 0.500 0.587 0.000\nNd 0.500 0.413 0.413\nNd 0.500 1.000 0.587\nIn 0.000 0.249 0.000\nIn 0.000 0.751 0.751\nIn 0.000 -0.000 0.249\nNi 0.500 0.000 -0.000\nNi 0.000 0.333 0.667\nNi 0.000 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaOsBr.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.26), 21.3\u00b0(0.06), 28.1\u00b0(1.0), 30.1\u00b0(0.1), 32.1\u00b0(0.32), 35.5\u00b0(0.07), 40.2\u00b0(0.36), 43.2\u00b0(0.56), 52.3\u00b0(0.34), 58.1\u00b0(0.13), 65.8\u00b0(0.17), 67.9\u00b0(0.13), 75.1\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137860", "output": "3.18 3.18 8.36\n90 90 90\nBa 0.000 0.000 0.008\nOs 0.000 0.000 0.665\nBr 0.000 0.000 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Bi.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.09), 28.2\u00b0(0.12), 29.3\u00b0(0.33), 31.9\u00b0(0.28), 32.5\u00b0(1.0), 37.2\u00b0(0.19), 43.1\u00b0(0.09), 49.9\u00b0(0.28), 60.5\u00b0(0.27), 60.8\u00b0(0.15), 82.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129415", "output": "3.65 3.65 11.23\n90 90 120\nPm 0.667 0.333 0.760\nPm 0.000 0.000 0.500\nPm 0.333 0.667 0.240\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLa3Fe4O12.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.05), 23.2\u00b0(0.07), 33.0\u00b0(1.0), 40.7\u00b0(0.12), 47.3\u00b0(0.29), 59.0\u00b0(0.27), 69.3\u00b0(0.13), 78.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166443", "output": "5.42 5.45 7.67\n90 90 90\nCa 0.475 0.494 0.750\nLa 0.983 0.003 0.750\nLa 0.517 0.502 0.250\nLa 0.018 0.998 0.250\nFe 0.500 0.000 0.995\nFe -0.000 0.500 0.505\nFe 0.500 0.000 0.505\nFe -0.000 0.500 0.995\nO 0.228 0.227 0.523\nO 0.726 0.274 0.965\nO 0.774 0.774 0.026\nO 0.270 0.732 0.467\nO 0.774 0.774 0.474\nO 0.270 0.732 0.033\nO 0.228 0.227 0.977\nO 0.726 0.274 0.535\nO 0.018 0.552 0.750\nO 0.496 0.936 0.750\nO 0.989 0.448 0.250\nO 0.506 0.053 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VN2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.4), 37.5\u00b0(0.12), 40.1\u00b0(1.0), 49.2\u00b0(0.2), 55.5\u00b0(0.22), 66.1\u00b0(0.15), 70.0\u00b0(0.1), 79.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161655", "output": "2.83 2.83 4.08\n110 110 60\nV 0.948 0.996 0.987\nN 0.389 0.437 0.311\nN 0.507 0.555 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmFe2SiC.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.08), 24.7\u00b0(0.17), 26.4\u00b0(0.1), 28.1\u00b0(0.18), 31.5\u00b0(0.26), 34.7\u00b0(0.44), 36.5\u00b0(1.0), 37.3\u00b0(0.49), 43.8\u00b0(0.26), 47.4\u00b0(0.25), 54.1\u00b0(0.2), 58.1\u00b0(0.09), 59.5\u00b0(0.08), 60.6\u00b0(0.11), 61.5\u00b0(0.19), 65.5\u00b0(0.22), 66.5\u00b0(0.13), 67.0\u00b0(0.08), 68.6\u00b0(0.1), 81.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108027", "output": "5.59 5.59 6.75\n90 90 139\nSm 0.553 0.447 0.250\nSm 0.447 0.553 0.750\nFe 0.835 0.165 0.064\nFe 0.165 0.835 0.936\nFe 0.165 0.835 0.564\nFe 0.835 0.165 0.436\nSi 0.272 0.728 0.250\nSi 0.728 0.272 0.750\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCd.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.3), 29.9\u00b0(1.0), 35.6\u00b0(0.14), 42.2\u00b0(0.25), 43.4\u00b0(0.12), 52.6\u00b0(0.2), 56.4\u00b0(0.21), 60.5\u00b0(0.12), 69.6\u00b0(0.15), 76.5\u00b0(0.07), 88.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127725", "output": "4.28 4.28 5.04\n90 90 120\nBa 0.667 0.333 0.750\nCd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCdCu3Se4.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.13), 26.5\u00b0(0.94), 37.8\u00b0(0.08), 43.9\u00b0(1.0), 52.0\u00b0(0.43), 63.8\u00b0(0.14), 70.4\u00b0(0.15), 80.7\u00b0(0.3), 86.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104832", "output": "5.83 5.83 5.83\n90 90 90\nCr 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.237 0.237 0.237\nSe 0.763 0.763 0.237\nSe 0.237 0.763 0.763\nSe 0.763 0.237 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se6.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 5.0\u00b0(0.37), 7.5\u00b0(0.06), 12.4\u00b0(0.1), 30.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28891", "output": "3.39 3.39 35.56\n90 90 120\nTe 0.333 0.667 0.713\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.465\nW 0.333 0.667 0.097\nW 0.667 0.333 0.281\nW 0.667 0.333 0.660\nSe 0.333 0.667 0.328\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.419\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.512\nSe 0.333 0.667 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2YAgF6.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.47), 27.8\u00b0(1.0), 39.7\u00b0(0.47), 44.7\u00b0(0.2), 49.2\u00b0(0.38), 57.4\u00b0(0.27), 72.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109854", "output": "6.42 6.42 6.42\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nY 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nF 0.737 0.263 0.263\nF 0.263 0.263 0.737\nF 0.263 0.737 0.737\nF 0.263 0.737 0.263\nF 0.737 0.263 0.737\nF 0.737 0.737 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.18), 28.2\u00b0(1.0), 30.2\u00b0(0.28), 37.1\u00b0(0.09), 43.2\u00b0(0.21), 48.5\u00b0(0.3), 52.4\u00b0(0.3), 58.2\u00b0(0.08), 61.5\u00b0(0.12), 62.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103216", "output": "6.41 6.41 6.41\n124 124 81\nSi 0.000 0.750 0.750\nSi 0.000 0.250 0.250\nSe 0.905 0.624 0.281\nSe 0.343 0.124 0.219\nSe 0.095 0.376 0.719\nSe 0.657 0.876 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPdBr.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.06), 22.5\u00b0(1.0), 32.0\u00b0(0.41), 33.6\u00b0(0.15), 40.8\u00b0(0.35), 45.9\u00b0(0.15), 47.1\u00b0(0.25), 51.7\u00b0(0.2), 58.1\u00b0(0.13), 63.1\u00b0(0.2), 76.1\u00b0(0.07), 77.0\u00b0(0.06), 85.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115712", "output": "3.96 3.96 7.99\n90 90 90\nRb 0.000 0.000 0.631\nPd 0.000 0.000 0.310\nBr 0.000 0.000 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTaS.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.07), 24.6\u00b0(0.16), 29.6\u00b0(1.0), 32.7\u00b0(0.21), 41.4\u00b0(0.09), 43.4\u00b0(0.28), 53.4\u00b0(0.2), 55.4\u00b0(0.26), 56.5\u00b0(0.16), 71.2\u00b0(0.15), 73.8\u00b0(0.07), 84.7\u00b0(0.08), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182547", "output": "4.17 4.17 5.48\n90 90 120\nBa -0.000 -0.000 -0.000\nTa 0.667 0.333 0.500\nS 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYF.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.87), 23.1\u00b0(0.32), 26.4\u00b0(1.0), 28.8\u00b0(0.4), 35.3\u00b0(0.46), 37.6\u00b0(0.4), 39.5\u00b0(0.16), 44.3\u00b0(0.19), 44.6\u00b0(0.24), 47.1\u00b0(0.09), 52.2\u00b0(0.12), 54.3\u00b0(0.12), 54.8\u00b0(0.22), 59.7\u00b0(0.1), 61.3\u00b0(0.18), 61.8\u00b0(0.15), 62.6\u00b0(0.09), 66.4\u00b0(0.15), 72.5\u00b0(0.09), 80.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138899", "output": "3.38 3.38 7.71\n90 90 90\nNa 0.000 0.000 0.551\nY 0.000 0.000 0.007\nF 0.000 0.000 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoTe2.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.12), 27.2\u00b0(0.06), 31.6\u00b0(1.0), 42.5\u00b0(0.35), 48.1\u00b0(0.33), 56.8\u00b0(0.18), 58.8\u00b0(0.2), 66.1\u00b0(0.06), 77.6\u00b0(0.07), 79.2\u00b0(0.1), 86.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28353", "output": "3.78 3.78 5.60\n90 90 120\nCo 0.000 0.000 0.000\nTe 0.667 0.333 0.760\nTe 0.333 0.667 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As3H5O10.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.14), 16.2\u00b0(0.14), 18.3\u00b0(1.0), 25.0\u00b0(0.44), 25.7\u00b0(0.46), 28.3\u00b0(0.16), 29.4\u00b0(0.26), 33.9\u00b0(0.33), 38.8\u00b0(0.07), 40.3\u00b0(0.11), 42.4\u00b0(0.16), 47.0\u00b0(0.12), 48.1\u00b0(0.05), 49.0\u00b0(0.07), 59.1\u00b0(0.05), 63.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12758", "output": "4.75 5.72 7.23\n100 97 102\nAs 0.500 0.500 0.500\nAs 0.892 0.239 0.228\nAs 0.108 0.761 0.772\nH 0.776 0.829 0.100\nH 0.224 0.171 0.900\nH -0.000 0.500 0.000\nH 0.446 0.798 0.325\nH 0.554 0.202 0.675\nO 0.316 0.698 0.394\nO 0.684 0.302 0.606\nO 0.176 0.230 0.399\nO 0.824 0.770 0.601\nO 0.009 0.297 0.022\nO 0.327 0.059 0.822\nO 0.673 0.941 0.178\nO 0.334 0.567 0.725\nO 0.666 0.433 0.275\nO 0.991 0.703 0.978"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YPtO2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.17), 26.3\u00b0(0.15), 32.7\u00b0(1.0), 37.5\u00b0(0.61), 38.6\u00b0(0.26), 42.4\u00b0(0.1), 47.3\u00b0(0.1), 54.1\u00b0(0.21), 54.9\u00b0(0.35), 64.6\u00b0(0.3), 66.1\u00b0(0.13), 68.4\u00b0(0.18), 74.7\u00b0(0.05), 80.1\u00b0(0.06), 89.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183391", "output": "3.39 3.39 4.66\n90 90 90\nY 0.500 0.500 0.527\nPt 0.000 -0.000 0.987\nO 0.000 -0.000 0.481\nO 0.500 0.500 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAgS2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.06), 22.9\u00b0(0.05), 28.2\u00b0(0.95), 32.6\u00b0(1.0), 33.0\u00b0(0.48), 47.1\u00b0(0.65), 55.5\u00b0(0.3), 56.0\u00b0(0.15), 58.4\u00b0(0.35), 68.3\u00b0(0.11), 69.2\u00b0(0.05), 75.9\u00b0(0.13), 77.8\u00b0(0.18), 78.6\u00b0(0.15), 87.1\u00b0(0.24), 87.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103101", "output": "3.88 3.88 5.43\n90 90 90\nEr 0.500 0.500 0.000\nAg 0.000 0.000 0.500\nS 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Te.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.98), 25.6\u00b0(0.63), 30.4\u00b0(1.0), 32.8\u00b0(0.5), 36.8\u00b0(0.25), 39.9\u00b0(0.14), 42.0\u00b0(0.28), 43.3\u00b0(0.13), 47.1\u00b0(0.14), 52.6\u00b0(0.15), 57.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115167", "output": "7.08 4.52 7.07\n129 66 129\nK 0.203 0.167 0.306\nK 0.703 0.166 0.806\nTe 0.703 0.167 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe7O8.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.23), 21.0\u00b0(0.08), 36.8\u00b0(0.61), 42.8\u00b0(1.0), 62.1\u00b0(0.58), 74.4\u00b0(0.25), 78.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52133", "output": "5.98 5.98 5.98\n59 59 59\nFe -0.000 0.000 0.500\nFe 0.500 0.000 0.000\nFe -0.000 0.500 0.500\nFe 0.500 0.000 0.500\nFe 0.500 0.500 0.000\nFe 0.500 0.500 0.500\nFe -0.000 0.500 0.000\nO 0.250 0.250 0.250\nO 0.268 0.268 0.732\nO 0.268 0.732 0.268\nO 0.732 0.268 0.268\nO 0.268 0.732 0.732\nO 0.732 0.268 0.732\nO 0.732 0.732 0.268\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2HgPt.\nThe XRD pattern shows main peaks at: 12.7\u00b0(1.0), 25.7\u00b0(0.28), 33.4\u00b0(0.5), 35.9\u00b0(0.4), 42.6\u00b0(0.33), 48.0\u00b0(0.17), 49.9\u00b0(0.14), 55.2\u00b0(0.15), 70.2\u00b0(0.06), 80.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82066", "output": "13.89 7.44 7.44\n29 21 21\nSc 0.818 0.000 -0.000\nSc 0.182 -0.000 0.000\nHg 0.500 -0.000 0.000\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LiW.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.34), 18.2\u00b0(0.13), 25.8\u00b0(0.16), 30.3\u00b0(1.0), 31.7\u00b0(0.55), 36.8\u00b0(0.1), 40.2\u00b0(0.08), 41.3\u00b0(0.09), 45.5\u00b0(0.07), 48.4\u00b0(0.37), 53.0\u00b0(0.32), 55.6\u00b0(0.07), 62.3\u00b0(0.13), 63.1\u00b0(0.23), 74.6\u00b0(0.24), 86.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64096", "output": "6.91 6.91 6.91\n60 60 60\nBa 0.121 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.121 0.626\nBa 0.626 0.626 0.121\nLi 0.250 0.250 0.250\nW 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2OsRu.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.14), 22.2\u00b0(0.76), 25.7\u00b0(0.06), 33.1\u00b0(0.06), 36.8\u00b0(0.43), 39.1\u00b0(1.0), 45.3\u00b0(0.25), 47.4\u00b0(0.43), 52.9\u00b0(0.14), 64.6\u00b0(0.17), 69.2\u00b0(0.07), 73.6\u00b0(0.11), 78.5\u00b0(0.09), 82.3\u00b0(0.09), 82.7\u00b0(0.08), 84.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82124", "output": "10.41 7.22 7.22\n22 19 19\nAl 0.748 0.002 0.002\nAl 0.252 -0.002 -0.002\nOs 0.500 0.000 0.000\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgCl3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(1.0), 24.8\u00b0(0.47), 25.3\u00b0(0.52), 35.7\u00b0(0.84), 39.7\u00b0(0.22), 40.4\u00b0(0.25), 43.6\u00b0(0.2), 43.9\u00b0(0.29), 44.8\u00b0(0.12), 50.8\u00b0(0.23), 51.9\u00b0(0.26), 63.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36992", "output": "7.06 7.06 7.06\n61 61 61\nK 0.256 0.256 0.256\nK 0.756 0.756 0.756\nAg 0.006 0.006 0.006\nAg 0.506 0.506 0.506\nCl 0.256 0.810 0.701\nCl 0.810 0.701 0.256\nCl 0.701 0.256 0.810\nCl 0.201 0.310 0.756\nCl 0.756 0.201 0.310\nCl 0.310 0.756 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMnF3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.24), 30.2\u00b0(1.0), 37.3\u00b0(0.06), 43.1\u00b0(0.54), 53.3\u00b0(0.18), 53.7\u00b0(0.24), 62.2\u00b0(0.06), 62.8\u00b0(0.29), 79.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104882", "output": "5.92 5.92 5.92\n120 119 90\nK 0.753 0.750 0.003\nK 0.247 0.250 0.997\nMn -0.000 0.500 0.500\nMn 0.500 0.000 0.500\nF 0.697 0.250 0.447\nF 0.303 0.750 0.553\nF 0.778 0.778 0.500\nF 0.222 0.722 0.000\nF 0.222 0.222 0.500\nF 0.778 0.278 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuO2F6.\nThe XRD pattern shows main peaks at: 16.6\u00b0(1.0), 21.1\u00b0(0.49), 22.3\u00b0(0.48), 23.5\u00b0(0.31), 25.5\u00b0(0.53), 25.9\u00b0(0.34), 26.6\u00b0(0.2), 29.3\u00b0(0.2), 32.0\u00b0(0.18), 33.5\u00b0(0.21), 34.2\u00b0(0.49), 34.7\u00b0(0.34), 36.6\u00b0(0.27), 43.7\u00b0(0.08), 46.1\u00b0(0.33), 47.1\u00b0(0.18), 47.8\u00b0(0.18), 50.6\u00b0(0.08), 51.1\u00b0(0.21), 51.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110289", "output": "4.24 5.78 5.49\n76 99 109\nAu 0.004 0.008 0.993\nO 0.331 0.628 0.639\nO 0.676 0.389 0.346\nF 0.417 0.249 0.872\nF 0.212 0.999 0.335\nF 0.986 0.440 0.269\nF 0.591 0.768 0.113\nF 0.796 0.018 0.650\nF 0.022 0.577 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAsO.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.57), 19.4\u00b0(0.11), 23.2\u00b0(0.6), 27.0\u00b0(0.1), 27.5\u00b0(0.24), 30.9\u00b0(0.21), 33.5\u00b0(0.28), 36.3\u00b0(0.28), 37.8\u00b0(0.09), 40.4\u00b0(0.13), 41.8\u00b0(0.1), 44.2\u00b0(0.11), 46.2\u00b0(0.15), 47.4\u00b0(0.11), 48.4\u00b0(0.17), 49.6\u00b0(0.1), 50.8\u00b0(0.08), 54.6\u00b0(0.13), 59.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139701", "output": "6.48 6.48 4.76\n90 90 90\nRb 0.000 0.379 0.000\nAs -0.065 -0.006 0.000\nO 0.275 0.001 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyZn5.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.44), 33.8\u00b0(0.31), 39.2\u00b0(0.36), 40.2\u00b0(1.0), 43.1\u00b0(0.24), 45.0\u00b0(0.08), 55.9\u00b0(0.15), 57.4\u00b0(0.13), 59.7\u00b0(0.2), 64.8\u00b0(0.24), 71.0\u00b0(0.15), 77.1\u00b0(0.18), 86.9\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18701", "output": "5.31 5.31 4.19\n90 90 120\nDy 0.000 0.000 0.000\nZn 0.500 0.000 0.500\nZn 0.333 0.667 0.000\nZn 0.667 0.333 0.000\nZn 0.000 0.500 0.500\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb6AlSb.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.09), 29.4\u00b0(0.05), 34.0\u00b0(0.24), 38.2\u00b0(1.0), 42.0\u00b0(0.56), 60.9\u00b0(0.09), 63.7\u00b0(0.22), 66.4\u00b0(0.28), 71.7\u00b0(0.12), 81.8\u00b0(0.07), 84.2\u00b0(0.18), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104938", "output": "5.27 5.27 5.27\n90 90 90\nNb 0.000 0.500 0.745\nNb 0.500 0.255 0.000\nNb 0.745 0.000 0.500\nNb 0.000 0.500 0.255\nNb 0.500 0.745 0.000\nNb 0.255 0.000 0.500\nAl 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSi2Au2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.2), 22.5\u00b0(0.12), 29.4\u00b0(0.07), 33.8\u00b0(0.12), 34.4\u00b0(1.0), 35.6\u00b0(0.19), 42.0\u00b0(0.36), 45.9\u00b0(0.07), 46.8\u00b0(0.12), 56.2\u00b0(0.21), 60.9\u00b0(0.12), 63.2\u00b0(0.17), 71.9\u00b0(0.25), 72.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86196", "output": "4.30 4.30 5.89\n111 111 90\nHo 0.000 0.000 0.000\nSi 0.386 0.386 0.773\nSi 0.614 0.614 0.227\nAu 0.750 0.250 0.500\nAu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2MoPd.\nThe XRD pattern shows main peaks at: 28.9\u00b0(0.6), 32.5\u00b0(0.96), 44.1\u00b0(1.0), 46.6\u00b0(0.41), 55.8\u00b0(0.39), 60.0\u00b0(0.1), 68.1\u00b0(0.14), 69.9\u00b0(0.21), 75.6\u00b0(0.16), 77.5\u00b0(0.15), 79.2\u00b0(0.17), 84.7\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68401", "output": "2.75 2.75 6.17\n90 90 90\nBe 0.000 0.000 0.726\nBe 0.000 0.000 0.274\nMo 0.500 0.500 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UMo6S8.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.21), 19.2\u00b0(1.0), 19.6\u00b0(0.8), 23.3\u00b0(0.3), 24.0\u00b0(0.49), 30.6\u00b0(0.18), 31.2\u00b0(0.7), 34.1\u00b0(0.56), 41.1\u00b0(0.59), 42.3\u00b0(0.86), 44.0\u00b0(0.65), 44.6\u00b0(0.36), 46.7\u00b0(0.72), 47.7\u00b0(0.08), 51.4\u00b0(0.07), 60.8\u00b0(0.25), 63.8\u00b0(0.21), 72.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59721", "output": "6.47 6.47 6.47\n88 88 88\nU 0.000 0.000 0.000\nMo 0.438 0.777 0.579\nMo 0.777 0.579 0.438\nMo 0.579 0.438 0.777\nMo 0.562 0.223 0.421\nMo 0.223 0.421 0.562\nMo 0.421 0.562 0.223\nS 0.761 0.761 0.761\nS 0.239 0.239 0.239\nS 0.241 0.633 0.874\nS 0.633 0.874 0.241\nS 0.874 0.241 0.633\nS 0.759 0.367 0.126\nS 0.367 0.126 0.759\nS 0.126 0.759 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHfMg6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.86), 17.4\u00b0(0.22), 23.6\u00b0(0.66), 27.6\u00b0(0.23), 32.0\u00b0(0.36), 32.8\u00b0(0.31), 35.1\u00b0(0.23), 36.6\u00b0(1.0), 38.8\u00b0(0.18), 45.3\u00b0(0.12), 46.5\u00b0(0.25), 48.2\u00b0(0.21), 57.0\u00b0(0.17), 64.0\u00b0(0.19), 68.8\u00b0(0.18), 69.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93057", "output": "6.46 6.46 5.11\n90 90 120\nNa 0.083 0.417 0.250\nHf 0.417 0.083 0.750\nMg 0.094 0.922 0.250\nMg 0.578 0.406 0.250\nMg 0.578 0.922 0.250\nMg 0.425 0.587 0.750\nMg 0.913 0.075 0.750\nMg 0.913 0.587 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTl2Ag2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.49), 18.9\u00b0(0.8), 24.7\u00b0(0.18), 28.9\u00b0(0.33), 30.2\u00b0(1.0), 34.4\u00b0(0.66), 38.4\u00b0(0.3), 38.9\u00b0(0.37), 40.2\u00b0(0.34), 41.1\u00b0(0.31), 41.8\u00b0(0.35), 45.5\u00b0(0.11), 45.8\u00b0(0.11), 47.0\u00b0(0.31), 51.4\u00b0(0.12), 56.6\u00b0(0.15), 57.8\u00b0(0.19), 59.1\u00b0(0.16), 71.5\u00b0(0.12), 75.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158081", "output": "5.21 5.21 6.58\n114 114 87\nK 0.000 0.000 0.000\nTl 0.689 0.689 0.281\nTl 0.311 0.311 0.719\nAg 0.698 0.302 0.500\nAg 0.302 0.698 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 5.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28712", "output": "3.35 3.35 35.02\n89 90 119\nTe 0.333 0.666 0.719\nTe 0.333 0.667 0.610\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.277\nMo 0.667 0.333 0.665\nW 0.333 0.667 0.465\nSe 0.333 0.666 0.325\nSe 0.667 0.334 0.417\nSe 0.666 0.333 0.513\nSe 0.333 0.667 0.230\nS 0.667 0.334 0.053\nS 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2B.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.08), 36.2\u00b0(0.19), 42.7\u00b0(0.25), 46.2\u00b0(1.0), 50.3\u00b0(0.07), 57.2\u00b0(0.14), 58.8\u00b0(0.12), 80.6\u00b0(0.18), 82.4\u00b0(0.06), 83.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8074", "output": "4.10 4.10 4.10\n105 105 117\nCo 0.917 0.583 0.000\nCo 0.083 0.083 0.666\nCo 0.583 0.917 -0.000\nCo 0.417 0.417 0.334\nB 0.500 0.000 0.500\nB 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2AgBiO8.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.05), 19.0\u00b0(0.3), 29.1\u00b0(1.0), 30.6\u00b0(0.16), 35.2\u00b0(0.21), 40.3\u00b0(0.13), 46.1\u00b0(0.08), 47.3\u00b0(0.28), 50.6\u00b0(0.11), 53.5\u00b0(0.17), 59.4\u00b0(0.23), 60.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86620", "output": "5.10 5.10 6.87\n111 111 89\nCr 0.250 0.750 0.500\nCr 0.000 0.000 0.000\nAg 0.750 0.250 0.500\nBi 0.500 0.500 -0.000\nO 0.929 0.543 0.340\nO 0.322 0.207 0.153\nO 0.204 0.071 0.660\nO 0.457 0.589 0.660\nO 0.793 0.168 0.847\nO 0.411 0.796 0.340\nO 0.054 0.678 0.847\nO 0.832 0.946 0.153"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrF.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.27), 14.4\u00b0(1.0), 17.3\u00b0(0.28), 20.3\u00b0(0.44), 22.6\u00b0(0.16), 24.2\u00b0(0.09), 28.3\u00b0(0.07), 28.9\u00b0(0.2), 30.6\u00b0(0.08), 32.4\u00b0(0.29), 32.8\u00b0(0.24), 33.9\u00b0(0.11), 36.0\u00b0(0.17), 41.7\u00b0(0.12), 44.3\u00b0(0.21), 46.5\u00b0(0.1), 51.5\u00b0(0.07), 53.6\u00b0(0.07), 56.0\u00b0(0.09), 62.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117540", "output": "6.17 6.17 9.14\n90 90 90\nBa 0.000 0.000 0.203\nBr 0.000 0.000 0.528\nF 0.000 0.000 -0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI2.\nThe XRD pattern shows main peaks at: 7.7\u00b0(0.35), 23.2\u00b0(0.78), 27.4\u00b0(1.0), 28.5\u00b0(0.08), 31.1\u00b0(0.05), 36.2\u00b0(0.93), 39.1\u00b0(0.41), 41.9\u00b0(0.09), 45.9\u00b0(0.48), 56.5\u00b0(0.13), 61.8\u00b0(0.19), 63.8\u00b0(0.18), 68.9\u00b0(0.31), 88.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148533", "output": "3.26 3.26 11.51\n90 90 90\nHg 0.500 0.500 0.500\nI 0.500 0.500 0.182\nI 0.500 0.500 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGa3.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.08), 30.3\u00b0(0.07), 37.1\u00b0(1.0), 42.4\u00b0(0.33), 44.3\u00b0(0.15), 61.6\u00b0(0.12), 63.0\u00b0(0.22), 74.1\u00b0(0.25), 76.7\u00b0(0.12), 78.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80527", "output": "4.09 4.26 4.26\n90 90 90\nMg 0.000 0.500 0.417\nGa 0.000 0.000 0.917\nGa 0.500 0.000 0.417\nGa 0.500 0.500 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HPdAu.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.12), 35.5\u00b0(0.53), 39.9\u00b0(1.0), 51.1\u00b0(0.19), 63.9\u00b0(0.15), 66.8\u00b0(0.22), 75.3\u00b0(0.23), 78.0\u00b0(0.14), 86.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187703", "output": "2.92 2.92 5.05\n90 90 120\nH 0.333 0.667 0.676\nPd -0.000 0.000 0.534\nAu 0.333 0.667 0.064"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeAgSe2.\nThe XRD pattern shows main peaks at: 26.9\u00b0(1.0), 35.0\u00b0(0.08), 43.4\u00b0(0.23), 45.3\u00b0(0.47), 51.9\u00b0(0.27), 55.1\u00b0(0.13), 63.1\u00b0(0.07), 69.9\u00b0(0.05), 72.7\u00b0(0.1), 81.1\u00b0(0.13), 85.0\u00b0(0.05), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90438", "output": "5.89 6.86 5.89\n115 90 115\nFe 0.750 0.500 0.250\nFe 0.500 0.000 0.500\nAg 0.250 0.500 0.750\nAg 0.000 0.000 0.000\nSe 0.125 0.750 0.164\nSe 0.625 0.750 0.586\nSe 0.414 0.250 0.875\nSe 0.836 0.250 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiTc3.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.19), 33.1\u00b0(0.07), 38.4\u00b0(0.24), 40.8\u00b0(0.27), 43.7\u00b0(1.0), 57.3\u00b0(0.14), 69.4\u00b0(0.15), 76.3\u00b0(0.18), 83.8\u00b0(0.19), 85.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39093", "output": "5.41 5.41 4.42\n90 90 120\nSi 0.667 0.333 0.250\nSi 0.333 0.667 0.750\nTc 0.171 0.342 0.250\nTc 0.658 0.829 0.250\nTc 0.171 0.829 0.250\nTc 0.829 0.658 0.750\nTc 0.342 0.171 0.750\nTc 0.829 0.171 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeS.\nThe XRD pattern shows main peaks at: 13.7\u00b0(1.0), 18.6\u00b0(0.69), 19.4\u00b0(0.13), 23.2\u00b0(0.6), 27.0\u00b0(0.11), 27.5\u00b0(0.26), 30.9\u00b0(0.2), 33.5\u00b0(0.31), 36.3\u00b0(0.27), 37.8\u00b0(0.11), 40.4\u00b0(0.13), 41.8\u00b0(0.13), 44.2\u00b0(0.11), 46.2\u00b0(0.2), 47.4\u00b0(0.12), 48.4\u00b0(0.16), 49.6\u00b0(0.1), 50.8\u00b0(0.09), 54.6\u00b0(0.15), 57.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116116", "output": "6.48 6.48 4.76\n90 90 90\nRb 0.373 -0.001 0.000\nGe -0.004 -0.047 0.000\nS -0.001 0.305 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2AlHgCl6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.52), 17.3\u00b0(1.0), 24.5\u00b0(0.63), 28.8\u00b0(0.65), 34.9\u00b0(0.67), 38.2\u00b0(0.43), 39.2\u00b0(0.5), 50.2\u00b0(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106453", "output": "7.27 7.27 7.27\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nAl 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nCl 0.773 0.227 0.227\nCl 0.227 0.227 0.773\nCl 0.227 0.773 0.773\nCl 0.227 0.773 0.227\nCl 0.773 0.227 0.773\nCl 0.773 0.773 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PI3.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.06), 24.5\u00b0(0.3), 25.1\u00b0(0.15), 28.0\u00b0(1.0), 35.4\u00b0(0.18), 44.3\u00b0(0.19), 45.3\u00b0(0.26), 51.2\u00b0(0.21), 53.2\u00b0(0.15), 56.9\u00b0(0.06), 65.2\u00b0(0.08), 69.1\u00b0(0.08), 69.9\u00b0(0.07), 71.6\u00b0(0.1), 82.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3816", "output": "7.09 7.09 7.28\n90 90 119\nP 0.667 0.333 0.647\nP 0.333 0.667 0.147\nI 0.336 0.313 0.500\nI 0.664 0.687 -0.000\nI 0.313 0.977 -0.000\nI 0.977 0.664 0.500\nI 0.687 0.023 0.500\nI 0.023 0.336 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2GaHg.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.25), 24.0\u00b0(0.33), 34.2\u00b0(1.0), 42.2\u00b0(0.11), 49.1\u00b0(0.17), 61.2\u00b0(0.35), 72.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109504", "output": "5.24 5.24 5.24\n60 60 60\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nGa 0.500 0.500 0.500\nHg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTl2Os.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.07), 22.7\u00b0(0.08), 28.1\u00b0(0.15), 30.4\u00b0(0.85), 34.4\u00b0(0.37), 36.4\u00b0(1.0), 40.1\u00b0(0.66), 44.9\u00b0(0.18), 46.6\u00b0(0.05), 53.8\u00b0(0.44), 55.1\u00b0(0.07), 58.0\u00b0(0.22), 66.6\u00b0(0.17), 66.9\u00b0(0.21), 69.2\u00b0(0.21), 70.5\u00b0(0.29), 73.7\u00b0(0.08), 76.3\u00b0(0.08), 86.6\u00b0(0.07), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71361", "output": "3.18 3.18 7.83\n90 90 90\nBe 0.000 0.000 0.594\nTl 0.000 0.000 0.941\nTl 0.500 0.500 0.297\nOs 0.500 0.500 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCu3HgSe4.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.39), 25.9\u00b0(0.96), 30.0\u00b0(0.05), 33.7\u00b0(0.11), 37.0\u00b0(0.21), 43.0\u00b0(1.0), 48.4\u00b0(0.07), 50.9\u00b0(0.45), 58.0\u00b0(0.14), 62.4\u00b0(0.14), 64.6\u00b0(0.05), 66.7\u00b0(0.09), 68.8\u00b0(0.16), 78.8\u00b0(0.28), 82.7\u00b0(0.08), 84.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104829", "output": "5.95 5.95 5.95\n90 90 90\nV 0.000 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nHg 0.500 0.500 0.500\nSe 0.227 0.227 0.227\nSe 0.773 0.773 0.227\nSe 0.227 0.773 0.773\nSe 0.773 0.227 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmYFe4.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.09), 35.0\u00b0(0.55), 41.3\u00b0(1.0), 43.2\u00b0(0.2), 62.8\u00b0(0.18), 67.1\u00b0(0.27), 73.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166379", "output": "5.13 5.13 5.13\n90 60 120\nSm 0.500 0.750 0.750\nY 0.000 -0.000 -0.000\nFe 0.750 0.375 0.875\nFe 0.250 0.375 0.375\nFe 0.250 0.875 0.375\nFe 0.750 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4SN4.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.1), 18.4\u00b0(0.1), 22.1\u00b0(0.2), 22.7\u00b0(0.06), 29.0\u00b0(0.2), 29.9\u00b0(0.87), 32.0\u00b0(0.93), 33.2\u00b0(1.0), 36.2\u00b0(0.46), 38.0\u00b0(0.21), 39.1\u00b0(0.1), 41.0\u00b0(0.1), 43.6\u00b0(0.08), 45.9\u00b0(0.3), 46.5\u00b0(0.08), 47.7\u00b0(0.36), 49.6\u00b0(0.11), 52.4\u00b0(0.14), 56.0\u00b0(0.12), 57.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144389", "output": "6.18 6.17 8.56\n82 69 73\nCa 0.823 0.600 0.157\nCa 0.177 0.400 0.843\nCa 0.694 0.194 0.000\nCa 0.306 0.806 1.000\nCa 0.712 0.488 0.581\nCa 0.288 0.512 0.419\nCa 0.233 0.987 0.576\nCa 0.767 0.013 0.424\nS 0.188 0.210 0.200\nS 0.812 0.790 0.800\nN 0.943 0.756 0.605\nN 0.057 0.244 0.395\nN 0.007 0.824 0.882\nN 0.993 0.176 0.118\nN 0.734 0.554 0.882\nN 0.266 0.446 0.118\nN 0.561 0.743 0.396\nN 0.439 0.257 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe4Cu3O12.\nThe XRD pattern shows main peaks at: 35.1\u00b0(1.0), 50.5\u00b0(0.27), 63.0\u00b0(0.46), 74.3\u00b0(0.12), 84.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19159", "output": "6.26 6.26 6.26\n109 109 109\nY -0.000 0.000 0.000\nFe 0.500 -0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.000 0.500 0.000\nFe 0.500 0.500 0.500\nCu 0.500 1.000 0.500\nCu 0.500 0.500 0.000\nCu 0.000 0.500 0.500\nO 0.700 0.523 0.823\nO 0.177 0.300 0.477\nO 0.523 0.823 0.700\nO 0.700 0.877 0.177\nO 0.123 0.823 0.300\nO 0.177 0.700 0.877\nO 0.300 0.477 0.177\nO 0.823 0.700 0.523\nO 0.877 0.177 0.700\nO 0.823 0.300 0.123\nO 0.477 0.177 0.300\nO 0.300 0.123 0.823"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KB3H3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.42), 20.4\u00b0(0.3), 29.0\u00b0(1.0), 35.7\u00b0(0.45), 41.4\u00b0(0.26), 46.6\u00b0(0.4), 64.1\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34794", "output": "6.17 6.17 6.17\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nB 0.140 0.860 0.140\nB 0.140 0.860 0.860\nB 0.860 0.860 0.140\nB 0.860 0.140 0.140\nB 0.860 0.140 0.860\nB 0.140 0.140 0.860\nH 0.279 0.721 0.721\nH 0.279 0.721 0.279\nH 0.721 0.721 0.279\nH 0.721 0.279 0.279\nH 0.721 0.279 0.721\nH 0.279 0.279 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTe.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.36), 35.7\u00b0(1.0), 46.6\u00b0(0.1), 47.8\u00b0(0.26), 54.7\u00b0(0.1), 61.1\u00b0(0.2), 69.0\u00b0(0.19), 79.3\u00b0(0.08), 81.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123446", "output": "3.80 3.80 3.90\n90 90 119\nZr 0.333 0.667 0.750\nTe 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2NO6.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.31), 24.5\u00b0(0.39), 27.6\u00b0(0.7), 37.3\u00b0(1.0), 40.8\u00b0(0.27), 42.8\u00b0(0.22), 48.9\u00b0(0.15), 50.0\u00b0(0.13), 50.3\u00b0(0.12), 55.4\u00b0(0.23), 57.1\u00b0(0.13), 58.4\u00b0(0.17), 63.0\u00b0(0.08), 68.1\u00b0(0.09), 72.8\u00b0(0.09), 78.4\u00b0(0.1), 79.5\u00b0(0.1), 83.6\u00b0(0.19), 85.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90006", "output": "3.63 6.46 6.46\n120 90 90\nSr 0.000 0.333 0.667\nSr 0.000 0.667 0.333\nN 0.000 -0.000 -0.000\nO 0.000 0.804 0.000\nO 0.000 0.196 0.196\nO 0.000 -0.000 0.804\nO 0.500 0.466 0.000\nO 0.500 0.534 0.534\nO 0.500 1.000 0.466"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca5Sb3.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.28), 19.7\u00b0(0.26), 23.5\u00b0(0.84), 25.8\u00b0(0.5), 32.6\u00b0(0.93), 32.9\u00b0(1.0), 34.4\u00b0(0.68), 42.1\u00b0(0.2), 43.7\u00b0(0.47), 48.1\u00b0(0.13), 50.2\u00b0(0.31), 52.9\u00b0(0.13), 64.7\u00b0(0.19), 65.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76219", "output": "9.03 9.03 6.92\n90 90 120\nCa 0.333 0.667 0.000\nCa 0.667 0.333 0.500\nCa 0.667 0.333 0.000\nCa 0.333 0.667 0.500\nCa 0.252 0.000 0.250\nCa 0.252 0.252 0.750\nCa 0.000 0.748 0.750\nCa -0.000 0.252 0.250\nCa 0.748 0.748 0.250\nCa 0.748 -0.000 0.750\nSb 0.612 0.000 0.250\nSb 0.612 0.612 0.750\nSb 0.000 0.388 0.750\nSb -0.000 0.612 0.250\nSb 0.388 0.388 0.250\nSb 0.388 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCa2Be.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.08), 19.6\u00b0(0.21), 25.3\u00b0(0.06), 30.3\u00b0(1.0), 33.3\u00b0(0.21), 36.1\u00b0(0.33), 41.4\u00b0(0.06), 49.9\u00b0(0.23), 52.0\u00b0(0.1), 57.7\u00b0(0.14), 61.4\u00b0(0.23), 63.1\u00b0(0.11), 81.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75006", "output": "6.43 6.43 6.43\n134 134 66\nK 0.500 0.500 0.000\nCa 0.000 0.000 0.000\nCa 0.250 0.750 0.500\nBe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTl2V.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.5), 29.1\u00b0(0.57), 37.0\u00b0(1.0), 41.6\u00b0(0.4), 45.8\u00b0(0.15), 47.8\u00b0(0.3), 55.2\u00b0(0.2), 60.3\u00b0(0.13), 63.6\u00b0(0.22), 65.2\u00b0(0.12), 68.3\u00b0(0.11), 72.9\u00b0(0.3), 78.9\u00b0(0.24), 86.2\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74518", "output": "4.34 4.34 3.96\n90 90 90\nBe 0.000 0.000 0.500\nTl 0.500 0.000 0.000\nTl 0.000 0.500 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCd2Sb2.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.14), 22.4\u00b0(0.55), 23.7\u00b0(0.1), 25.4\u00b0(0.22), 32.9\u00b0(1.0), 39.4\u00b0(0.74), 42.8\u00b0(0.47), 45.8\u00b0(0.09), 52.2\u00b0(0.23), 59.5\u00b0(0.1), 66.7\u00b0(0.08), 67.3\u00b0(0.2), 71.4\u00b0(0.12), 75.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156288", "output": "4.58 4.58 7.50\n89 89 60\nMg 0.000 0.000 0.000\nCd 0.333 0.333 0.383\nCd 0.667 0.667 0.617\nSb 0.667 0.667 0.212\nSb 0.333 0.333 0.788"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCd.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.08), 34.8\u00b0(0.31), 35.2\u00b0(0.26), 39.4\u00b0(1.0), 50.3\u00b0(0.17), 63.1\u00b0(0.15), 65.5\u00b0(0.22), 74.2\u00b0(0.2), 77.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127792", "output": "2.94 2.94 5.15\n90 90 120\nTa 0.667 0.333 0.750\nCd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2NiSb4.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.18), 28.2\u00b0(0.14), 29.0\u00b0(0.3), 30.8\u00b0(0.46), 35.2\u00b0(1.0), 35.8\u00b0(0.49), 39.0\u00b0(0.07), 41.7\u00b0(0.62), 48.0\u00b0(0.05), 49.4\u00b0(0.06), 51.6\u00b0(0.2), 53.9\u00b0(0.17), 56.1\u00b0(0.27), 58.4\u00b0(0.1), 60.4\u00b0(0.19), 68.4\u00b0(0.09), 69.3\u00b0(0.09), 70.4\u00b0(0.17), 71.9\u00b0(0.27), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102206", "output": "4.33 4.33 9.24\n90 90 90\nHo 0.500 0.000 0.233\nHo 0.000 0.500 0.767\nNi 0.500 0.500 0.000\nSb 0.500 0.500 0.500\nSb 0.000 0.000 0.500\nSb 0.500 0.000 0.865\nSb 0.000 0.500 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTeO2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.79), 28.3\u00b0(0.33), 30.5\u00b0(0.33), 33.7\u00b0(1.0), 42.1\u00b0(0.4), 43.1\u00b0(0.1), 43.7\u00b0(0.38), 46.1\u00b0(0.18), 52.9\u00b0(0.25), 53.7\u00b0(0.34), 63.0\u00b0(0.12), 63.4\u00b0(0.12), 65.3\u00b0(0.06), 70.9\u00b0(0.11), 73.8\u00b0(0.21), 75.9\u00b0(0.09), 79.1\u00b0(0.12), 79.8\u00b0(0.06), 83.6\u00b0(0.06), 87.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116321", "output": "2.93 2.93 6.30\n90 90 90\nMg 0.500 0.500 0.559\nTe 0.000 0.000 0.105\nO 0.000 0.000 0.478\nO 0.500 0.500 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcTlNi.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.66), 36.8\u00b0(1.0), 45.5\u00b0(0.2), 53.0\u00b0(0.17), 59.9\u00b0(0.27), 66.3\u00b0(0.36), 78.3\u00b0(0.11), 84.1\u00b0(0.13), 89.8\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156481", "output": "4.88 4.88 4.88\n60 60 60\nAc 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRb2IrF6.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.43), 19.8\u00b0(0.08), 28.1\u00b0(1.0), 40.2\u00b0(0.35), 49.7\u00b0(0.37), 58.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102413", "output": "6.35 6.35 6.35\n60 60 59\nK 0.500 0.500 0.500\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nIr 0.000 0.000 0.000\nF 0.774 0.226 0.226\nF 0.226 0.226 0.774\nF 0.226 0.774 0.774\nF 0.226 0.774 0.226\nF 0.774 0.226 0.774\nF 0.774 0.774 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNi2B2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.63), 36.8\u00b0(0.24), 42.9\u00b0(1.0), 43.4\u00b0(0.18), 53.0\u00b0(0.29), 57.8\u00b0(0.15), 58.1\u00b0(0.19), 70.8\u00b0(0.16), 78.3\u00b0(0.08), 79.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158098", "output": "4.84 4.84 4.84\n138 138 60\nMg 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nB 0.396 0.396 -0.000\nB 0.604 0.604 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAg3.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.2), 38.6\u00b0(1.0), 40.8\u00b0(0.69), 42.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116723", "output": "7.00 7.00 7.00\n90 90 90\nAl 0.691 0.691 0.691\nAl 0.193 0.317 0.803\nAl 0.317 0.803 0.193\nAl 0.803 0.193 0.317\nAl 0.058 0.058 0.058\nAg 0.566 0.935 0.439\nAg 0.360 0.961 0.801\nAg 0.298 0.631 0.544\nAg 0.040 0.701 0.881\nAg 0.881 0.040 0.701\nAg 0.801 0.360 0.961\nAg 0.701 0.881 0.040\nAg 0.631 0.544 0.298\nAg 0.935 0.439 0.566\nAg 0.961 0.801 0.360\nAg 0.129 0.451 0.200\nAg 0.200 0.129 0.451\nAg 0.451 0.200 0.129\nAg 0.544 0.298 0.631\nAg 0.439 0.566 0.935"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mg.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.57), 27.3\u00b0(0.45), 28.0\u00b0(0.42), 34.9\u00b0(0.13), 37.0\u00b0(0.57), 37.5\u00b0(1.0), 41.5\u00b0(0.26), 52.1\u00b0(0.18), 53.2\u00b0(0.1), 54.8\u00b0(0.09), 61.2\u00b0(0.08), 62.3\u00b0(0.08), 66.9\u00b0(0.2), 68.0\u00b0(0.18), 79.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169450", "output": "10.84 3.35 6.89\n90 108 90\nLi 0.172 0.000 0.586\nLi 0.328 0.500 0.914\nLi 0.172 -0.000 0.086\nLi 0.328 0.500 0.414\nLi 0.672 0.500 0.586\nLi 0.828 0.000 0.914\nLi 0.672 0.500 0.086\nLi 0.828 -0.000 0.414\nMg 0.500 -0.000 0.750\nMg 0.000 0.500 0.250\nMg 1.000 0.500 0.750\nMg 0.500 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaWO4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.54), 28.6\u00b0(1.0), 31.4\u00b0(0.13), 34.0\u00b0(0.2), 39.0\u00b0(0.13), 47.0\u00b0(0.3), 48.9\u00b0(0.13), 54.2\u00b0(0.16), 57.6\u00b0(0.27), 59.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88542", "output": "5.27 5.27 6.81\n112 112 89\nCa 0.625 0.875 0.250\nCa 0.375 0.125 0.750\nW 0.125 0.375 0.250\nW 0.875 0.625 0.750\nO 0.719 0.867 0.923\nO 0.056 0.219 0.423\nO 0.367 0.704 0.423\nO 0.204 0.556 0.923\nO 0.796 0.444 0.077\nO 0.633 0.296 0.577\nO 0.281 0.133 0.077\nO 0.944 0.781 0.577"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MnBe.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.16), 27.2\u00b0(0.27), 35.4\u00b0(0.09), 42.1\u00b0(1.0), 44.6\u00b0(0.22), 51.0\u00b0(0.3), 58.8\u00b0(0.05), 70.1\u00b0(0.2), 75.0\u00b0(0.09), 80.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68029", "output": "4.78 4.78 4.78\n136 136 63\nTi 0.000 0.000 0.000\nTi 0.250 0.750 0.500\nMn 0.750 0.250 0.500\nBe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SbS3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.11), 26.9\u00b0(1.0), 28.5\u00b0(0.28), 31.6\u00b0(0.98), 33.1\u00b0(0.61), 35.8\u00b0(0.37), 43.1\u00b0(0.3), 46.5\u00b0(0.26), 55.4\u00b0(0.24), 59.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121418", "output": "6.99 6.99 6.99\n101 101 101\nAg 0.107 0.436 0.919\nAg 0.419 0.936 0.607\nAg 0.919 0.107 0.436\nAg 0.607 0.419 0.936\nAg 0.436 0.919 0.107\nAg 0.936 0.607 0.419\nSb 0.347 0.347 0.347\nSb 0.847 0.847 0.847\nS 0.594 0.611 0.261\nS 0.761 0.111 0.094\nS 0.261 0.594 0.611\nS 0.094 0.761 0.111\nS 0.611 0.261 0.594\nS 0.111 0.094 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Rb.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.14), 18.8\u00b0(0.06), 21.7\u00b0(0.24), 23.1\u00b0(0.26), 24.7\u00b0(1.0), 32.0\u00b0(0.16), 38.1\u00b0(0.22), 41.6\u00b0(0.25), 45.1\u00b0(0.24), 45.9\u00b0(0.18), 57.7\u00b0(0.09), 62.3\u00b0(0.09), 64.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38488", "output": "9.45 9.45 7.69\n90 90 120\nK 0.836 0.164 0.250\nK 0.836 0.671 0.250\nK 0.329 0.164 0.250\nK 0.164 0.836 0.750\nK 0.164 0.329 0.750\nK 0.671 0.836 0.750\nRb 0.667 0.333 0.750\nRb 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCo2.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.47), 41.2\u00b0(0.82), 43.9\u00b0(0.13), 44.7\u00b0(1.0), 45.5\u00b0(0.71), 46.9\u00b0(0.12), 50.1\u00b0(0.08), 52.2\u00b0(0.08), 68.3\u00b0(0.07), 70.6\u00b0(0.32), 73.1\u00b0(0.2), 77.0\u00b0(0.25), 80.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151226", "output": "4.76 4.76 7.75\n90 90 120\nNb 0.667 0.333 0.065\nNb 0.333 0.667 0.565\nNb 0.333 0.667 0.935\nNb 0.667 0.333 0.435\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nCo 0.664 0.832 0.250\nCo 0.168 0.832 0.250\nCo 0.168 0.336 0.250\nCo 0.336 0.168 0.750\nCo 0.832 0.168 0.750\nCo 0.832 0.664 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHfO3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(1.0), 30.8\u00b0(0.6), 38.0\u00b0(0.14), 44.2\u00b0(0.23), 49.7\u00b0(0.43), 54.8\u00b0(0.24), 64.3\u00b0(0.13), 68.7\u00b0(0.2), 73.0\u00b0(0.11), 77.2\u00b0(0.06), 85.4\u00b0(0.09), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186609", "output": "4.10 4.10 4.10\n90 90 90\nLi 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCoO3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.52), 19.6\u00b0(0.95), 24.2\u00b0(0.11), 29.0\u00b0(0.22), 31.5\u00b0(0.58), 32.6\u00b0(0.38), 34.0\u00b0(0.16), 35.9\u00b0(0.45), 36.3\u00b0(0.48), 37.5\u00b0(1.0), 44.2\u00b0(0.31), 45.0\u00b0(0.17), 46.1\u00b0(0.52), 46.8\u00b0(0.15), 59.2\u00b0(0.14), 61.4\u00b0(0.34), 63.3\u00b0(0.15), 65.0\u00b0(0.45), 66.5\u00b0(0.41), 67.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44658", "output": "6.22 6.22 5.01\n83 96 95\nAl 0.217 0.593 0.701\nAl 0.407 0.783 0.201\nAl 0.593 0.217 0.799\nAl 0.783 0.407 0.299\nCo 0.087 0.087 0.750\nCo 0.261 0.261 0.250\nCo 0.739 0.739 0.750\nCo 0.913 0.913 0.250\nO 0.801 0.021 0.884\nO 0.717 0.451 0.623\nO 0.549 0.283 0.123\nO 0.645 0.869 0.398\nO 0.355 0.131 0.602\nO 0.131 0.355 0.898\nO 0.283 0.549 0.377\nO 0.199 0.979 0.116\nO 0.869 0.645 0.102\nO 0.021 0.801 0.616\nO 0.451 0.717 0.877\nO 0.979 0.199 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiCoF6.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.89), 32.2\u00b0(1.0), 37.9\u00b0(0.28), 39.7\u00b0(0.49), 46.1\u00b0(1.0), 57.3\u00b0(0.34), 67.3\u00b0(0.52), 85.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110340", "output": "5.57 5.57 5.57\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nF 0.762 0.238 0.238\nF 0.238 0.762 0.762\nF 0.238 0.762 0.238\nF 0.762 0.238 0.762\nF 0.238 0.238 0.762\nF 0.762 0.762 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGa3.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 43.3\u00b0(0.52), 62.9\u00b0(0.33), 75.4\u00b0(0.36), 79.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39538", "output": "4.18 4.18 4.18\n90 90 90\nZn 0.000 0.000 0.000\nGa 0.000 0.500 0.500\nGa 0.500 0.000 0.500\nGa 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPO.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.13), 27.9\u00b0(0.2), 31.2\u00b0(1.0), 42.3\u00b0(0.26), 44.7\u00b0(0.33), 53.5\u00b0(0.19), 57.7\u00b0(0.05), 65.0\u00b0(0.1), 67.0\u00b0(0.13), 72.2\u00b0(0.05), 73.9\u00b0(0.12), 75.8\u00b0(0.09), 80.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121218", "output": "2.87 2.87 6.39\n90 90 90\nMg 0.000 0.000 0.453\nP 0.000 0.000 -0.008\nO 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaClO2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(1.0), 24.3\u00b0(0.3), 29.7\u00b0(0.19), 32.1\u00b0(0.55), 36.8\u00b0(0.1), 38.7\u00b0(0.17), 42.5\u00b0(0.21), 44.3\u00b0(0.18), 47.9\u00b0(0.12), 49.5\u00b0(0.18), 57.4\u00b0(0.12), 59.0\u00b0(0.11), 61.6\u00b0(0.07), 63.1\u00b0(0.06), 67.3\u00b0(0.1), 71.2\u00b0(0.12), 74.0\u00b0(0.05), 75.2\u00b0(0.06), 79.3\u00b0(0.06), 81.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134561", "output": "3.01 3.01 7.33\n90 90 90\nTa 0.500 0.500 0.554\nCl 0.000 0.000 0.140\nO 0.000 0.000 0.529\nO 0.500 0.500 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPtF6.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.13), 21.9\u00b0(0.28), 24.6\u00b0(1.0), 33.4\u00b0(0.37), 36.6\u00b0(0.2), 38.9\u00b0(0.07), 41.7\u00b0(0.18), 44.6\u00b0(0.18), 50.4\u00b0(0.14), 54.7\u00b0(0.31), 57.7\u00b0(0.08), 59.0\u00b0(0.15), 63.9\u00b0(0.13), 65.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22608", "output": "5.40 5.40 5.40\n54 54 54\nNi 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nF 0.908 0.247 0.597\nF 0.247 0.597 0.908\nF 0.403 0.092 0.753\nF 0.753 0.403 0.092\nF 0.092 0.753 0.403\nF 0.597 0.908 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Cu.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.13), 30.6\u00b0(0.07), 31.3\u00b0(0.2), 34.9\u00b0(0.47), 44.3\u00b0(1.0), 44.8\u00b0(0.54), 46.6\u00b0(0.13), 55.3\u00b0(0.05), 63.7\u00b0(0.06), 65.3\u00b0(0.17), 66.7\u00b0(0.17), 76.2\u00b0(0.09), 81.2\u00b0(0.1), 82.3\u00b0(0.31), 84.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16498", "output": "2.86 2.86 5.84\n90 90 90\nGa 0.500 0.500 0.284\nGa 0.500 0.500 0.716\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl3.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.96), 18.3\u00b0(1.0), 21.0\u00b0(0.57), 25.2\u00b0(0.41), 26.8\u00b0(0.21), 31.0\u00b0(0.32), 32.9\u00b0(0.47), 33.5\u00b0(0.39), 35.0\u00b0(0.17), 35.7\u00b0(0.2), 37.2\u00b0(0.21), 38.2\u00b0(0.2), 38.8\u00b0(0.16), 40.7\u00b0(0.11), 41.5\u00b0(0.12), 42.5\u00b0(0.15), 43.3\u00b0(0.12), 43.9\u00b0(0.18), 44.8\u00b0(0.16), 51.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134439", "output": "3.82 7.30 6.77\n135 70 91\nCd 0.665 0.962 0.699\nCl 0.029 0.923 0.922\nCl 0.320 0.773 0.243\nCl 0.309 0.292 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCuRh2.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.16), 41.6\u00b0(1.0), 49.2\u00b0(0.07), 60.2\u00b0(0.18), 75.8\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40506", "output": "4.35 4.35 4.35\n60 60 60\nTa 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nRh 0.000 -0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaFe2NiH.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.22), 24.6\u00b0(0.13), 33.9\u00b0(0.12), 34.5\u00b0(0.19), 42.4\u00b0(1.0), 48.7\u00b0(0.32), 50.5\u00b0(0.15), 55.4\u00b0(0.06), 61.1\u00b0(0.08), 71.4\u00b0(0.11), 72.8\u00b0(0.2), 86.7\u00b0(0.26), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192903", "output": "3.74 3.74 3.62\n90 90 90\nNi 0.000 0.000 0.500\nFe 0.000 0.500 -0.000\nFe 0.500 0.000 0.000\nH 0.000 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRb3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.06), 22.4\u00b0(1.0), 25.9\u00b0(0.48), 36.9\u00b0(0.4), 43.6\u00b0(0.42), 45.6\u00b0(0.15), 53.1\u00b0(0.05), 58.4\u00b0(0.19), 60.0\u00b0(0.14), 66.4\u00b0(0.09), 71.0\u00b0(0.08), 82.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39259", "output": "8.42 8.42 8.42\n131 131 70\nK 0.000 0.000 0.000\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl2Ag2.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.36), 31.3\u00b0(1.0), 34.6\u00b0(0.63), 43.8\u00b0(0.66), 44.5\u00b0(0.44), 47.2\u00b0(0.09), 55.5\u00b0(0.38), 61.8\u00b0(0.07), 64.2\u00b0(0.44), 64.8\u00b0(0.15), 70.8\u00b0(0.1), 73.7\u00b0(0.16), 75.6\u00b0(0.13), 79.3\u00b0(0.14), 81.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155606", "output": "6.66 6.66 6.66\n144 144 51\nEr 0.000 0.000 0.000\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAg 0.388 0.388 0.000\nAg 0.612 0.612 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2OsW.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.12), 39.6\u00b0(1.0), 57.2\u00b0(0.17), 71.8\u00b0(0.34), 85.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191460", "output": "4.55 4.55 4.55\n60 60 60\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nOs 0.500 0.500 0.500\nW -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgTl2.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.31), 25.9\u00b0(0.41), 31.6\u00b0(0.67), 34.4\u00b0(0.13), 34.9\u00b0(1.0), 45.3\u00b0(0.25), 47.4\u00b0(0.06), 52.1\u00b0(0.08), 53.0\u00b0(0.11), 54.8\u00b0(0.06), 58.5\u00b0(0.41), 62.3\u00b0(0.05), 64.6\u00b0(0.15), 66.0\u00b0(0.08), 73.7\u00b0(0.1), 75.1\u00b0(0.1), 76.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179640", "output": "4.00 4.00 6.71\n90 90 90\nY 0.500 0.500 0.621\nMg -0.000 -0.000 0.897\nTl 0.000 0.000 0.386\nTl 0.500 0.500 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CuF4.\nThe XRD pattern shows main peaks at: 8.4\u00b0(1.0), 16.9\u00b0(0.23), 36.1\u00b0(0.35), 37.2\u00b0(0.81), 40.1\u00b0(0.12), 65.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50720", "output": "2.87 2.87 21.76\n82 105 120\nLi 0.001 0.999 -0.000\nLi 0.999 0.001 0.500\nLi 0.887 0.334 0.611\nLi 0.447 0.333 0.889\nLi 0.554 0.666 0.111\nLi 0.112 0.667 0.389\nCu 0.500 0.000 0.250\nCu 0.500 -0.000 0.750\nF 0.677 0.001 0.338\nF 0.777 0.333 0.055\nF 0.556 0.334 0.445\nF 0.678 -0.001 0.838\nF 0.323 -0.000 0.162\nF 0.443 0.667 0.555\nF 0.322 0.000 0.662\nF 0.224 0.666 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnF3.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 21.4\u00b0(0.37), 22.4\u00b0(0.41), 22.7\u00b0(0.28), 26.5\u00b0(0.08), 28.0\u00b0(0.08), 33.5\u00b0(0.12), 34.2\u00b0(0.09), 35.0\u00b0(0.08), 35.7\u00b0(0.12), 40.0\u00b0(0.98), 49.8\u00b0(0.17), 51.3\u00b0(0.08), 51.9\u00b0(0.32), 53.7\u00b0(0.3), 62.2\u00b0(0.27), 65.2\u00b0(0.11), 73.5\u00b0(0.05), 79.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44789", "output": "5.04 5.04 9.60\n91 91 117\nLi 0.313 0.650 0.540\nLi 0.350 0.687 0.960\nLi 0.687 0.350 0.460\nLi 0.650 0.313 0.040\nMn -0.007 0.008 0.750\nMn 0.007 -0.008 0.250\nMn 0.328 0.672 0.250\nMn 0.672 0.328 0.750\nF 0.972 0.333 0.617\nF 0.667 0.028 0.883\nF 0.370 0.342 0.874\nF 0.646 0.986 0.369\nF 0.354 0.014 0.631\nF 0.342 0.370 0.374\nF 0.333 0.972 0.117\nF 0.028 0.667 0.383\nF 0.658 0.630 0.626\nF 0.014 0.354 0.131\nF 0.630 0.658 0.126\nF 0.986 0.646 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSeO3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.06), 29.7\u00b0(0.24), 32.1\u00b0(0.08), 33.2\u00b0(1.0), 45.2\u00b0(0.17), 50.0\u00b0(0.11), 54.9\u00b0(0.23), 59.5\u00b0(0.23), 61.5\u00b0(0.11), 69.7\u00b0(0.1), 71.8\u00b0(0.05), 75.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154788", "output": "5.37 6.03 7.29\n90 90 90\nCu 0.500 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.500 0.000 0.500\nCu 0.000 0.500 0.500\nSe 0.498 0.465 0.250\nSe 0.998 0.035 0.750\nSe 0.002 0.965 0.250\nSe 0.502 0.535 0.750\nO 0.097 0.201 0.932\nO 0.335 0.930 0.250\nO 0.903 0.799 0.432\nO 0.403 0.701 0.568\nO 0.903 0.799 0.068\nO 0.403 0.701 0.932\nO 0.097 0.201 0.568\nO 0.597 0.299 0.432\nO 0.165 0.430 0.250\nO 0.665 0.070 0.750\nO 0.835 0.570 0.750\nO 0.597 0.299 0.068"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGa4.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.09), 32.1\u00b0(0.54), 32.8\u00b0(1.0), 40.1\u00b0(0.7), 44.3\u00b0(0.3), 47.1\u00b0(0.26), 52.2\u00b0(0.26), 58.0\u00b0(0.23), 59.5\u00b0(0.11), 63.5\u00b0(0.19), 68.2\u00b0(0.22), 70.6\u00b0(0.06), 84.4\u00b0(0.15), 86.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20206", "output": "4.50 4.50 6.21\n111 111 90\nSr 0.000 0.000 0.000\nGa 0.618 0.618 0.237\nGa 0.250 0.750 0.500\nGa 0.750 0.250 0.500\nGa 0.382 0.382 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HS.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.29), 26.5\u00b0(1.0), 26.8\u00b0(0.95), 27.8\u00b0(0.1), 28.4\u00b0(0.11), 30.0\u00b0(0.67), 35.0\u00b0(0.27), 38.4\u00b0(0.18), 39.8\u00b0(0.17), 40.9\u00b0(0.14), 44.8\u00b0(0.18), 48.2\u00b0(0.09), 48.7\u00b0(0.08), 51.0\u00b0(0.13), 51.6\u00b0(0.13), 54.5\u00b0(0.12), 55.3\u00b0(0.1), 57.0\u00b0(0.07), 58.4\u00b0(0.07), 59.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120235", "output": "3.99 5.10 3.98\n93 61 71\nH 0.008 0.305 0.352\nH 0.383 0.648 0.030\nS 0.235 0.175 0.957\nS 0.627 0.799 -0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb6CoCl10.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.49), 11.6\u00b0(0.47), 12.5\u00b0(0.28), 13.7\u00b0(0.24), 19.2\u00b0(0.11), 19.6\u00b0(0.1), 22.3\u00b0(0.16), 27.1\u00b0(0.13), 28.5\u00b0(0.1), 29.0\u00b0(0.08), 29.5\u00b0(0.09), 32.5\u00b0(1.0), 32.9\u00b0(0.46), 36.0\u00b0(0.1), 44.5\u00b0(0.16), 45.8\u00b0(0.22), 46.4\u00b0(0.17), 47.4\u00b0(0.29), 49.2\u00b0(0.15), 59.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159204", "output": "7.01 8.71 9.94\n54 68 72\nTb 0.629 0.706 0.248\nTb 0.517 0.205 0.107\nTb 0.483 0.795 0.893\nTb 0.878 0.045 0.804\nTb 0.122 0.955 0.196\nTb 0.371 0.294 0.752\nCo 0.500 -0.000 0.000\nCl 0.881 0.806 0.717\nCl 0.240 0.618 0.460\nCl 0.406 0.540 0.830\nCl 0.309 0.096 0.633\nCl 0.691 0.904 0.367\nCl 0.946 0.256 0.920\nCl 0.054 0.744 0.080\nCl 0.760 0.382 0.540\nCl 0.594 0.460 0.170\nCl 0.119 0.194 0.283"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BBr3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.12), 26.5\u00b0(0.42), 27.9\u00b0(0.19), 30.9\u00b0(1.0), 35.0\u00b0(0.06), 38.8\u00b0(0.16), 43.2\u00b0(0.07), 49.6\u00b0(0.27), 51.4\u00b0(0.08), 54.5\u00b0(0.05), 56.8\u00b0(0.19), 59.3\u00b0(0.09), 76.6\u00b0(0.09), 80.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173", "output": "6.40 6.40 6.73\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nBr 0.045 0.361 0.250\nBr 0.684 0.045 0.750\nBr 0.361 0.316 0.750\nBr 0.639 0.684 0.250\nBr 0.316 0.955 0.250\nBr 0.955 0.639 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMo6S8.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.76), 19.1\u00b0(0.84), 19.4\u00b0(0.79), 23.3\u00b0(0.31), 23.8\u00b0(0.39), 30.9\u00b0(0.73), 33.8\u00b0(0.69), 41.1\u00b0(0.64), 41.8\u00b0(0.87), 43.8\u00b0(0.64), 44.1\u00b0(0.39), 46.3\u00b0(1.0), 47.7\u00b0(0.14), 50.8\u00b0(0.2), 60.3\u00b0(0.32), 63.5\u00b0(0.25), 71.4\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152811", "output": "6.52 6.52 6.52\n89 89 89\nYb 0.000 1.000 0.000\nMo 0.560 0.419 0.225\nMo 0.225 0.560 0.419\nMo 0.419 0.224 0.560\nMo 0.440 0.580 0.775\nMo 0.775 0.439 0.581\nMo 0.581 0.775 0.440\nS 0.239 0.238 0.239\nS 0.761 0.761 0.761\nS 0.126 0.374 0.750\nS 0.750 0.126 0.375\nS 0.375 0.749 0.126\nS 0.874 0.625 0.250\nS 0.250 0.873 0.626\nS 0.625 0.250 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSn2.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.18), 24.5\u00b0(0.15), 30.3\u00b0(0.33), 35.1\u00b0(1.0), 46.8\u00b0(0.21), 53.9\u00b0(0.19), 62.6\u00b0(0.19), 65.8\u00b0(0.28), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94353", "output": "5.90 5.90 5.16\n90 90 120\nMg 0.667 0.333 0.500\nMg 0.333 0.667 0.500\nSn 0.649 -0.000 0.000\nSn 0.351 0.351 0.000\nSn 0.000 0.649 0.000\nSn 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiPrI6.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.22), 25.7\u00b0(1.0), 29.7\u00b0(0.9), 42.6\u00b0(0.68), 50.4\u00b0(0.44), 52.8\u00b0(0.25), 61.8\u00b0(0.11), 70.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102424", "output": "8.50 8.50 8.50\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nI 0.742 0.258 0.258\nI 0.258 0.258 0.742\nI 0.258 0.742 0.742\nI 0.258 0.742 0.258\nI 0.742 0.258 0.742\nI 0.742 0.742 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfGePd.\nThe XRD pattern shows main peaks at: 33.8\u00b0(0.07), 35.2\u00b0(1.0), 36.0\u00b0(0.15), 38.5\u00b0(0.78), 41.2\u00b0(0.3), 42.4\u00b0(0.09), 46.0\u00b0(0.34), 47.0\u00b0(0.12), 57.2\u00b0(0.06), 62.2\u00b0(0.06), 63.4\u00b0(0.17), 67.8\u00b0(0.08), 76.3\u00b0(0.06), 78.0\u00b0(0.11), 80.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22966", "output": "6.71 3.95 11.55\n90 90 90\nHf 0.337 0.250 0.080\nHf 0.663 0.750 0.920\nHf 0.465 0.250 0.378\nHf 0.535 0.750 0.622\nHf 0.967 0.250 0.292\nHf 0.033 0.750 0.708\nGe 0.254 0.750 0.916\nGe 0.746 0.250 0.084\nGe 0.259 0.750 0.250\nGe 0.741 0.250 0.750\nGe 0.746 0.750 0.415\nGe 0.254 0.250 0.585\nPd 0.002 0.750 0.091\nPd 0.998 0.250 0.909\nPd 0.142 0.750 0.459\nPd 0.858 0.250 0.541\nPd 0.625 0.750 0.206\nPd 0.375 0.250 0.794"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8VO5F.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.69), 19.6\u00b0(0.62), 20.0\u00b0(1.0), 22.1\u00b0(0.52), 22.4\u00b0(0.55), 22.7\u00b0(0.46), 30.0\u00b0(0.17), 30.7\u00b0(0.18), 34.9\u00b0(0.16), 35.5\u00b0(0.32), 37.0\u00b0(0.94), 38.0\u00b0(0.8), 38.4\u00b0(0.76), 48.5\u00b0(0.4), 49.7\u00b0(0.48), 50.2\u00b0(0.41), 58.7\u00b0(0.33), 59.1\u00b0(0.34), 60.3\u00b0(0.32), 65.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47077", "output": "5.34 5.37 5.88\n90 116 118\nLi 0.241 0.478 0.362\nLi 0.130 0.235 0.655\nLi 0.406 0.893 0.640\nLi 0.716 0.344 0.008\nLi 0.316 0.687 0.969\nLi 0.587 0.093 0.358\nLi 0.889 0.784 0.362\nLi 0.755 0.518 0.653\nV 0.968 0.975 0.983\nO 0.514 0.604 0.759\nO 0.853 0.091 0.237\nO 0.152 0.763 0.234\nO 0.838 0.229 0.761\nO 0.133 0.903 0.755\nF 0.501 0.403 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3OF5.\nThe XRD pattern shows main peaks at: 26.7\u00b0(1.0), 27.8\u00b0(0.93), 34.7\u00b0(0.58), 35.0\u00b0(0.59), 38.9\u00b0(0.16), 39.7\u00b0(0.18), 40.2\u00b0(0.1), 40.7\u00b0(0.1), 43.1\u00b0(0.06), 45.4\u00b0(0.06), 52.6\u00b0(0.42), 53.5\u00b0(0.27), 54.1\u00b0(0.23), 55.1\u00b0(0.22), 57.4\u00b0(0.14), 62.8\u00b0(0.11), 64.4\u00b0(0.07), 67.6\u00b0(0.2), 68.2\u00b0(0.19), 83.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43822", "output": "4.63 4.63 9.28\n89 89 92\nCo 0.962 0.962 0.004\nCo 0.038 0.038 0.329\nCo 0.000 0.000 0.667\nCo 0.500 0.500 0.167\nCo 0.503 0.503 0.845\nCo 0.497 0.497 0.488\nO 0.324 0.324 0.325\nO 0.676 0.676 0.008\nF 0.795 0.205 0.167\nF 0.726 0.726 0.332\nF 0.694 0.694 0.664\nF 0.306 0.306 0.669\nF 0.205 0.795 0.167\nF 0.212 0.815 0.499\nF 0.185 0.788 0.834\nF 0.788 0.185 0.834\nF 0.274 0.274 0.002\nF 0.815 0.212 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Rh.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.32), 23.4\u00b0(0.33), 33.1\u00b0(0.23), 38.9\u00b0(0.08), 41.0\u00b0(1.0), 43.7\u00b0(0.6), 45.2\u00b0(0.06), 47.8\u00b0(0.06), 55.0\u00b0(0.13), 63.3\u00b0(0.07), 65.0\u00b0(0.1), 72.7\u00b0(0.21), 84.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122047", "output": "6.55 6.55 6.68\n90 90 90\nGa 0.000 0.500 0.500\nGa 0.500 0.000 0.000\nGa 0.500 0.000 0.500\nGa 0.000 0.500 0.000\nGa 0.356 0.644 0.248\nGa 0.644 0.356 0.248\nGa 0.144 0.144 0.748\nGa 0.856 0.856 0.748\nGa 0.644 0.356 0.752\nGa 0.356 0.644 0.752\nGa 0.856 0.856 0.252\nGa 0.144 0.144 0.252\nRh 0.161 0.839 0.500\nRh 0.839 0.161 0.500\nRh 0.339 0.339 0.000\nRh 0.661 0.661 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaVO2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.8), 32.1\u00b0(0.46), 36.2\u00b0(1.0), 46.3\u00b0(0.66), 49.4\u00b0(0.18), 57.5\u00b0(0.3), 60.0\u00b0(0.19), 67.7\u00b0(0.14), 69.8\u00b0(0.12), 76.5\u00b0(0.16), 77.0\u00b0(0.15), 79.3\u00b0(0.24), 85.9\u00b0(0.16), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184666", "output": "2.77 2.77 5.58\n90 90 90\nTa 0.500 0.500 0.564\nV 0.000 -0.000 0.974\nO 0.000 -0.000 0.394\nO 0.500 0.500 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd2O3.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.37), 28.8\u00b0(1.0), 29.7\u00b0(0.61), 33.7\u00b0(0.81), 38.6\u00b0(0.27), 39.3\u00b0(0.12), 40.1\u00b0(0.42), 42.4\u00b0(0.36), 48.5\u00b0(0.12), 48.9\u00b0(0.36), 50.6\u00b0(0.28), 53.8\u00b0(0.15), 56.9\u00b0(0.15), 59.8\u00b0(0.22), 61.1\u00b0(0.11), 62.1\u00b0(0.23), 66.0\u00b0(0.1), 69.1\u00b0(0.16), 70.7\u00b0(0.13), 84.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134481", "output": "6.78 6.78 3.41\n90 90 141\nSr 0.000 0.000 0.500\nCd 0.669 0.331 0.000\nCd 0.331 0.669 0.000\nO 0.157 0.843 0.000\nO 0.843 0.157 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCd2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.07), 34.2\u00b0(1.0), 36.6\u00b0(0.82), 51.0\u00b0(0.33), 55.2\u00b0(0.08), 64.4\u00b0(0.33), 65.9\u00b0(0.14), 68.1\u00b0(0.27), 77.9\u00b0(0.08), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36264", "output": "4.91 4.91 3.33\n90 90 120\nLu 0.000 0.000 0.000\nCd 0.333 0.667 0.500\nCd 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 36.0\u00b0(0.62), 39.2\u00b0(0.07), 41.1\u00b0(0.21), 46.7\u00b0(0.11), 54.2\u00b0(0.54), 56.6\u00b0(0.18), 62.5\u00b0(0.12), 64.0\u00b0(0.07), 68.9\u00b0(0.16), 69.5\u00b0(0.12), 82.3\u00b0(0.06), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146902", "output": "4.60 4.60 5.95\n90 90 89\nFe 0.469 0.531 0.250\nFe 0.531 0.469 0.750\nFe 0.031 0.031 0.000\nFe 0.969 0.969 0.500\nO 0.185 0.815 0.250\nO 0.685 0.685 0.500\nO 0.815 0.185 0.750\nO 0.315 0.315 0.000\nF 0.776 0.224 0.250\nF 0.276 0.276 0.500\nF 0.224 0.776 0.750\nF 0.724 0.724 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuP3.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 22.4\u00b0(0.56), 25.6\u00b0(0.93), 27.3\u00b0(0.38), 29.4\u00b0(0.43), 33.8\u00b0(0.69), 34.7\u00b0(0.93), 35.6\u00b0(0.49), 40.1\u00b0(0.24), 41.3\u00b0(0.43), 43.1\u00b0(0.14), 43.6\u00b0(0.38), 45.8\u00b0(0.22), 49.3\u00b0(0.2), 50.5\u00b0(0.31), 52.6\u00b0(0.3), 54.8\u00b0(0.12), 58.4\u00b0(0.12), 61.0\u00b0(0.2), 61.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123607", "output": "3.70 3.97 5.51\n94 109 90\nPu 0.336 -0.008 0.672\nP 0.620 0.058 0.240\nP 0.127 0.439 0.255\nP 0.917 0.511 0.834"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.68), 34.0\u00b0(1.0), 34.5\u00b0(0.41), 37.4\u00b0(0.43), 49.3\u00b0(0.23), 51.4\u00b0(0.25), 51.8\u00b0(0.41), 55.9\u00b0(0.07), 63.4\u00b0(0.37), 69.2\u00b0(0.17), 71.7\u00b0(0.07), 79.7\u00b0(0.05), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38395", "output": "2.41 3.70 5.27\n135 90 90\nBe 0.000 0.000 0.000\nF 0.500 0.578 0.789\nF 0.500 0.422 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CrTc.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 30.6\u00b0(0.09), 35.2\u00b0(0.64), 43.9\u00b0(0.41), 46.6\u00b0(0.68), 47.3\u00b0(0.27), 62.0\u00b0(0.15), 63.8\u00b0(0.13), 66.5\u00b0(0.1), 70.7\u00b0(0.06), 75.0\u00b0(0.13), 82.6\u00b0(0.25), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74260", "output": "2.92 2.92 5.23\n90 90 90\nBe 0.000 0.000 0.027\nBe 0.500 0.500 0.230\nCr 0.000 0.000 0.504\nTc 0.500 0.500 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeRh.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 33.6\u00b0(0.17), 43.8\u00b0(0.72), 48.1\u00b0(0.28), 56.2\u00b0(0.14), 60.0\u00b0(0.2), 67.1\u00b0(0.2), 77.1\u00b0(0.11), 86.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180345", "output": "3.78 3.78 2.66\n90 90 120\nLi 0.667 0.333 0.500\nBe 0.333 0.667 0.500\nRh -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuHO2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.37), 22.3\u00b0(0.28), 22.8\u00b0(0.49), 30.2\u00b0(1.0), 31.8\u00b0(0.55), 32.9\u00b0(0.34), 33.9\u00b0(0.4), 34.3\u00b0(0.57), 41.8\u00b0(0.37), 42.7\u00b0(0.23), 49.9\u00b0(0.12), 51.9\u00b0(0.19), 52.7\u00b0(0.21), 53.2\u00b0(0.31), 53.7\u00b0(0.31), 54.5\u00b0(0.22), 62.2\u00b0(0.21), 62.8\u00b0(0.14), 69.4\u00b0(0.11), 88.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54688", "output": "4.23 3.52 5.81\n90 109 90\nLu 0.667 0.778 0.811\nLu 0.333 0.278 0.189\nH 0.012 0.795 0.418\nH 0.988 0.295 0.582\nO 0.232 0.777 0.945\nO 0.768 0.277 0.055\nO 0.249 0.776 0.438\nO 0.751 0.276 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBi2Pd2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.22), 19.9\u00b0(0.2), 24.4\u00b0(0.1), 27.1\u00b0(0.17), 30.6\u00b0(1.0), 36.8\u00b0(0.6), 40.5\u00b0(0.09), 42.1\u00b0(0.52), 45.4\u00b0(0.12), 48.6\u00b0(0.2), 53.1\u00b0(0.21), 59.8\u00b0(0.11), 62.5\u00b0(0.22), 70.0\u00b0(0.22), 74.8\u00b0(0.06), 78.4\u00b0(0.07), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151493", "output": "4.88 4.88 10.95\n90 90 90\nSr 0.250 0.250 0.766\nSr 0.750 0.750 0.234\nBi 0.750 0.250 0.500\nBi 0.250 0.750 0.500\nBi 0.250 0.250 0.124\nBi 0.750 0.750 0.876\nPd 0.750 0.250 0.000\nPd 0.250 0.750 0.000\nPd 0.250 0.250 0.370\nPd 0.750 0.750 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2GaPd2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.91), 20.4\u00b0(0.2), 22.8\u00b0(0.56), 23.4\u00b0(0.3), 31.5\u00b0(0.22), 33.2\u00b0(0.21), 33.8\u00b0(0.33), 35.7\u00b0(0.47), 36.4\u00b0(0.52), 37.3\u00b0(0.74), 38.0\u00b0(0.62), 39.2\u00b0(0.55), 40.1\u00b0(1.0), 43.0\u00b0(0.23), 43.9\u00b0(0.2), 47.9\u00b0(0.15), 48.6\u00b0(0.38), 49.3\u00b0(0.28), 59.0\u00b0(0.17), 65.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169411", "output": "5.66 5.72 7.82\n101 90 119\nCa 0.786 0.299 0.150\nCa 0.487 0.701 0.350\nCa 0.214 0.701 0.850\nCa 0.513 0.299 0.650\nGa 0.143 0.000 0.250\nGa 0.857 -0.000 0.750\nPd 0.003 0.742 0.498\nPd 0.261 0.258 0.002\nPd 0.997 0.258 0.502\nPd 0.739 0.742 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPt.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.2), 22.5\u00b0(0.12), 26.9\u00b0(0.18), 27.4\u00b0(0.09), 31.2\u00b0(0.35), 35.4\u00b0(0.22), 38.8\u00b0(1.0), 46.0\u00b0(0.16), 53.3\u00b0(0.07), 55.6\u00b0(0.25), 56.6\u00b0(0.13), 69.8\u00b0(0.18), 74.9\u00b0(0.23), 80.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13733", "output": "6.62 6.62 3.95\n90 90 120\nTl 0.000 0.500 0.000\nTl 0.500 0.500 0.000\nTl 0.500 -0.000 0.000\nPt 0.000 0.000 0.000\nPt 0.333 0.667 0.500\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CdPb.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.09), 24.9\u00b0(1.0), 35.7\u00b0(0.47), 37.7\u00b0(0.8), 47.4\u00b0(0.21), 51.4\u00b0(0.16), 54.3\u00b0(0.26), 60.8\u00b0(0.31), 65.6\u00b0(0.16), 69.3\u00b0(0.07), 70.1\u00b0(0.06), 72.5\u00b0(0.11), 74.9\u00b0(0.05), 80.5\u00b0(0.12), 81.7\u00b0(0.18), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65005", "output": "5.70 5.70 5.70\n140 140 56\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nCd 0.500 0.500 0.000\nPb 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCr.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.06), 33.3\u00b0(1.0), 47.8\u00b0(0.17), 59.5\u00b0(0.33), 69.9\u00b0(0.1), 79.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127354", "output": "3.81 3.81 3.81\n90 90 90\nRb 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTiRu2.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.19), 40.7\u00b0(1.0), 50.4\u00b0(0.05), 58.9\u00b0(0.13), 66.7\u00b0(0.06), 74.1\u00b0(0.29), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189097", "output": "3.13 4.44 4.44\n90 90 90\nSc 0.500 0.500 0.500\nRu -0.000 0.000 0.500\nRu -0.000 0.500 0.000\nTi 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ScNiAsO3.\nThe XRD pattern shows main peaks at: 5.8\u00b0(0.55), 17.3\u00b0(0.05), 22.5\u00b0(0.06), 30.9\u00b0(0.42), 32.0\u00b0(1.0), 35.6\u00b0(0.16), 36.6\u00b0(0.07), 39.0\u00b0(0.29), 44.3\u00b0(0.54), 55.6\u00b0(0.39), 64.4\u00b0(0.16), 73.2\u00b0(0.07), 73.7\u00b0(0.09), 77.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153423", "output": "4.09 4.09 15.36\n90 90 90\nSr 0.750 0.750 0.181\nSr 0.250 0.250 0.819\nSr 0.750 0.750 0.411\nSr 0.250 0.250 0.589\nSc 0.250 0.250 0.303\nSc 0.750 0.750 0.697\nNi 0.250 0.750 0.000\nNi 0.750 0.250 0.000\nAs 0.250 0.250 0.078\nAs 0.750 0.750 0.922\nO 0.750 0.250 0.282\nO 0.250 0.750 0.282\nO 0.250 0.750 0.718\nO 0.750 0.250 0.718\nO 0.250 0.250 0.432\nO 0.750 0.750 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbN.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 36.4\u00b0(0.82), 46.3\u00b0(0.15), 50.6\u00b0(0.39), 60.8\u00b0(0.24), 62.4\u00b0(0.33), 63.4\u00b0(0.08), 71.5\u00b0(0.12), 73.9\u00b0(0.21), 83.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191357", "output": "2.93 5.28 5.28\n120 90 90\nNb -0.000 0.000 0.000\nNb 0.500 0.667 0.333\nNb 0.500 0.333 0.667\nN 0.000 0.610 0.610\nN 0.000 0.390 0.000\nN -0.000 0.000 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNb3O6.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.07), 16.0\u00b0(0.13), 18.3\u00b0(0.13), 30.4\u00b0(1.0), 32.3\u00b0(0.83), 35.0\u00b0(0.13), 37.1\u00b0(0.28), 46.3\u00b0(0.16), 49.3\u00b0(0.09), 50.9\u00b0(0.12), 51.9\u00b0(0.44), 55.8\u00b0(0.09), 56.9\u00b0(0.06), 59.9\u00b0(0.08), 61.0\u00b0(0.07), 61.6\u00b0(0.18), 63.2\u00b0(0.05), 64.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89300", "output": "6.58 7.08 7.08\n60 62 62\nMn 0.748 -0.000 0.000\nMn 0.252 0.000 -0.000\nNb 0.224 0.497 0.055\nNb 0.201 0.500 0.500\nNb 0.799 0.500 0.500\nNb 0.224 0.055 0.497\nNb 0.776 0.945 0.503\nNb 0.776 0.503 0.945\nO 0.646 0.854 0.854\nO 0.354 0.146 0.146\nO 0.144 0.830 0.439\nO 0.413 0.561 0.170\nO 0.144 0.439 0.830\nO 0.587 0.830 0.439\nO 0.856 0.170 0.561\nO 0.587 0.439 0.830\nO 0.856 0.561 0.170\nO 0.413 0.170 0.561\nO 0.858 0.142 0.142\nO 0.142 0.858 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaP.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.39), 22.3\u00b0(0.41), 25.9\u00b0(0.4), 27.3\u00b0(1.0), 28.8\u00b0(0.32), 31.2\u00b0(0.39), 32.1\u00b0(0.34), 34.4\u00b0(0.26), 36.6\u00b0(0.24), 38.1\u00b0(0.35), 40.1\u00b0(0.25), 43.8\u00b0(0.11), 45.6\u00b0(0.15), 46.3\u00b0(0.12), 46.8\u00b0(0.16), 48.3\u00b0(0.16), 52.3\u00b0(0.18), 55.4\u00b0(0.22), 59.5\u00b0(0.14), 62.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138013", "output": "8.34 4.97 4.50\n89 105 46\nBa 0.974 0.940 -0.005\nBa 0.494 0.964 0.255\nP 0.068 0.281 0.542\nP 0.400 0.623 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmTm.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.24), 31.6\u00b0(0.25), 32.9\u00b0(1.0), 43.2\u00b0(0.14), 51.0\u00b0(0.2), 57.1\u00b0(0.21), 61.2\u00b0(0.22), 62.0\u00b0(0.15), 80.1\u00b0(0.07), 84.4\u00b0(0.13), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110461", "output": "3.58 3.58 5.67\n90 90 120\nPm 0.333 0.667 0.500\nTm 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2LiPd.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.12), 25.3\u00b0(0.28), 36.0\u00b0(1.0), 42.5\u00b0(0.07), 44.5\u00b0(0.09), 51.9\u00b0(0.16), 58.5\u00b0(0.12), 64.8\u00b0(0.33), 76.4\u00b0(0.11), 82.0\u00b0(0.06), 87.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41098", "output": "4.99 4.99 4.99\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlBr.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.56), 21.6\u00b0(0.65), 26.1\u00b0(1.0), 28.3\u00b0(0.29), 32.6\u00b0(0.11), 34.1\u00b0(0.78), 37.3\u00b0(0.38), 38.9\u00b0(0.13), 42.3\u00b0(0.23), 43.5\u00b0(0.41), 50.4\u00b0(0.14), 51.9\u00b0(0.18), 53.7\u00b0(0.13), 58.6\u00b0(0.17), 59.0\u00b0(0.12), 60.7\u00b0(0.19), 62.7\u00b0(0.11), 65.2\u00b0(0.26), 70.6\u00b0(0.1), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117632", "output": "3.41 3.41 8.23\n90 90 90\nBe 0.000 0.000 0.445\nTl 0.000 0.000 0.122\nBr 0.000 0.000 0.683"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBN2.\nThe XRD pattern shows main peaks at: 17.2\u00b0(1.0), 31.6\u00b0(0.22), 33.0\u00b0(0.33), 33.5\u00b0(0.71), 34.8\u00b0(0.12), 38.8\u00b0(0.25), 39.8\u00b0(0.12), 42.4\u00b0(0.15), 43.4\u00b0(0.29), 51.9\u00b0(0.16), 53.2\u00b0(0.08), 55.5\u00b0(0.23), 58.1\u00b0(0.14), 58.5\u00b0(0.08), 59.1\u00b0(0.07), 66.1\u00b0(0.08), 68.5\u00b0(0.07), 72.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161608", "output": "3.31 3.31 5.44\n73 73 60\nZr 0.368 0.357 0.068\nB 0.868 0.857 0.568\nN 0.774 0.763 0.828\nN 0.963 0.952 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2GeS4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.22), 24.4\u00b0(0.05), 30.1\u00b0(1.0), 31.3\u00b0(0.1), 34.8\u00b0(0.05), 50.1\u00b0(0.66), 59.5\u00b0(0.36), 73.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105093", "output": "6.30 6.30 6.30\n131 131 70\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nGe 0.500 0.500 -0.000\nS 0.880 0.880 0.523\nS 0.120 0.642 -0.000\nS 0.358 0.358 0.477\nS 0.642 0.120 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSbTe.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.09), 27.9\u00b0(0.16), 28.7\u00b0(0.23), 30.3\u00b0(1.0), 34.7\u00b0(0.95), 41.1\u00b0(0.6), 50.4\u00b0(0.06), 59.5\u00b0(0.2), 68.2\u00b0(0.19), 70.7\u00b0(0.22), 89.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152589", "output": "4.40 4.40 18.60\n90 90 90\nCe 0.750 0.750 0.363\nCe 0.250 0.250 0.137\nCe 0.250 0.250 0.637\nCe 0.750 0.750 0.863\nSb 0.250 0.750 0.500\nSb 0.750 0.250 -0.000\nSb 0.750 0.250 0.500\nSb 0.250 0.750 0.000\nTe 0.750 0.750 0.185\nTe 0.250 0.250 0.315\nTe 0.250 0.250 0.815\nTe 0.750 0.750 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH6C5ClO4.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.81), 16.4\u00b0(0.51), 17.3\u00b0(0.93), 21.3\u00b0(0.68), 22.4\u00b0(0.2), 23.8\u00b0(0.77), 25.5\u00b0(0.39), 26.7\u00b0(0.76), 27.3\u00b0(0.18), 29.1\u00b0(0.27), 30.2\u00b0(1.0), 31.9\u00b0(0.58), 35.0\u00b0(0.24), 35.8\u00b0(0.19), 36.7\u00b0(0.15), 39.2\u00b0(0.28), 48.4\u00b0(0.18), 48.8\u00b0(0.23), 52.4\u00b0(0.18), 53.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103901", "output": "5.24 5.96 6.29\n64 78 84\nAl 0.239 0.900 0.529\nH 0.751 0.558 0.502\nH 0.804 0.284 0.456\nH 0.120 0.552 0.061\nH 0.970 0.813 0.103\nH 0.526 0.612 0.153\nH 0.703 0.399 0.056\nC 0.891 0.460 0.416\nC 0.942 0.617 0.143\nC 0.140 0.409 0.515\nC 0.692 0.761 0.792\nC 0.709 0.589 0.045\nCl 0.352 0.072 0.141\nO 0.258 0.200 0.559\nO 0.473 0.779 0.730\nO 0.890 0.878 0.643\nO 0.244 0.574 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAgSe2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.06), 32.4\u00b0(0.62), 34.4\u00b0(1.0), 46.5\u00b0(0.22), 52.3\u00b0(0.07), 59.1\u00b0(0.41), 62.9\u00b0(0.15), 67.8\u00b0(0.06), 72.6\u00b0(0.09), 77.2\u00b0(0.1), 78.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182622", "output": "3.91 3.91 6.99\n90 90 90\nBa 0.500 0.500 0.000\nAg 0.500 0.500 0.500\nSe -0.000 0.000 0.726\nSe 0.000 -0.000 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NbTc.\nThe XRD pattern shows main peaks at: 16.9\u00b0(1.0), 33.0\u00b0(1.0), 40.3\u00b0(0.64), 43.9\u00b0(0.34), 44.8\u00b0(0.98), 52.2\u00b0(0.08), 58.3\u00b0(0.21), 60.3\u00b0(0.1), 61.1\u00b0(0.14), 67.9\u00b0(0.14), 68.6\u00b0(0.23), 71.8\u00b0(0.06), 76.4\u00b0(0.37), 82.0\u00b0(0.08), 85.7\u00b0(0.14), 87.0\u00b0(0.07), 88.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71329", "output": "3.17 3.17 5.26\n90 90 90\nBe 0.000 0.000 0.998\nBe 0.500 0.500 0.234\nNb 0.000 0.000 0.502\nTc 0.500 0.500 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaScBe.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.45), 27.2\u00b0(0.52), 29.3\u00b0(0.86), 35.2\u00b0(1.0), 40.7\u00b0(0.53), 43.1\u00b0(0.07), 45.1\u00b0(0.25), 49.7\u00b0(0.38), 56.2\u00b0(0.07), 57.4\u00b0(0.23), 58.9\u00b0(0.16), 66.1\u00b0(0.15), 67.2\u00b0(0.12), 70.6\u00b0(0.22), 71.7\u00b0(0.12), 77.2\u00b0(0.09), 85.8\u00b0(0.07), 86.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67682", "output": "6.91 6.91 6.91\n153 153 37\nNa 0.643 0.643 -0.000\nSc 0.374 0.374 0.000\nBe 0.983 0.983 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3OF6.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.19), 13.2\u00b0(0.2), 14.2\u00b0(0.47), 20.6\u00b0(0.13), 21.7\u00b0(0.25), 22.4\u00b0(1.0), 23.4\u00b0(0.12), 29.7\u00b0(0.17), 30.6\u00b0(0.37), 32.9\u00b0(0.24), 35.4\u00b0(0.4), 38.4\u00b0(0.17), 42.4\u00b0(0.14), 43.1\u00b0(0.16), 44.9\u00b0(0.13), 47.1\u00b0(0.17), 49.8\u00b0(0.12), 53.4\u00b0(0.12), 56.8\u00b0(0.1), 58.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137755", "output": "7.27 4.96 7.76\n96 67 89\nMn 0.268 0.454 0.074\nMn 0.145 0.960 0.787\nMn 0.481 0.712 0.362\nMn 0.519 0.288 0.638\nMn 0.855 0.040 0.213\nMn 0.732 0.546 0.926\nO 0.682 0.800 0.142\nO 0.318 0.200 0.858\nF 0.931 0.748 0.756\nF 0.667 0.388 0.383\nF 0.683 0.914 0.469\nF 0.473 0.663 0.894\nF 0.527 0.337 0.106\nF 0.250 0.713 0.287\nF 0.333 0.612 0.617\nF 0.069 0.252 0.244\nF 0.750 0.287 0.713\nF 0.080 0.763 0.027\nF 0.317 0.086 0.531\nF 0.920 0.237 -0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4VGa3O8.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.87), 22.5\u00b0(1.0), 27.8\u00b0(0.32), 32.4\u00b0(0.58), 35.6\u00b0(0.64), 37.1\u00b0(0.59), 41.9\u00b0(0.24), 45.6\u00b0(0.06), 46.2\u00b0(0.11), 49.0\u00b0(0.16), 57.6\u00b0(0.18), 58.0\u00b0(0.31), 65.0\u00b0(0.34), 69.6\u00b0(0.11), 70.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44354", "output": "5.04 5.49 6.40\n90 90 90\nLi 0.502 0.918 0.375\nLi 0.005 0.580 0.876\nLi 0.503 0.417 0.126\nLi 0.005 0.084 0.624\nV 0.504 0.913 0.872\nGa 0.999 0.586 0.373\nGa 0.500 0.415 0.623\nGa 0.999 0.086 0.129\nO 0.121 0.929 0.888\nO 0.111 0.910 0.366\nO 0.611 0.582 0.864\nO 0.626 0.575 0.384\nO 0.126 0.429 0.614\nO 0.111 0.411 0.137\nO 0.611 0.091 0.631\nO 0.625 0.074 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBi3Br3O4.\nThe XRD pattern shows main peaks at: 6.1\u00b0(0.25), 12.3\u00b0(0.13), 22.4\u00b0(0.12), 24.1\u00b0(0.08), 24.7\u00b0(0.1), 27.1\u00b0(0.16), 31.1\u00b0(1.0), 31.6\u00b0(0.53), 40.5\u00b0(0.16), 45.3\u00b0(0.26), 56.0\u00b0(0.39), 66.0\u00b0(0.08), 75.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176408", "output": "4.01 4.01 14.71\n82 82 90\nSr 0.339 0.339 0.322\nBi 0.071 0.071 0.858\nBi 0.925 0.925 0.151\nBi 0.658 0.658 0.685\nBr 0.205 0.205 0.590\nBr 0.785 0.785 0.429\nBr 0.512 0.512 0.977\nO 0.612 0.112 0.776\nO 0.112 0.612 0.776\nO 0.391 0.891 0.219\nO 0.891 0.391 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGaIr2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.23), 42.0\u00b0(1.0), 52.1\u00b0(0.07), 60.9\u00b0(0.17), 69.0\u00b0(0.1), 76.7\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79073", "output": "4.30 4.30 4.30\n60 60 60\nZn 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nIr 0.000 0.000 0.000\nIr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2F.\nThe XRD pattern shows main peaks at: 22.2\u00b0(1.0), 23.5\u00b0(0.54), 31.8\u00b0(0.55), 32.7\u00b0(0.87), 39.9\u00b0(0.79), 45.3\u00b0(0.14), 45.8\u00b0(0.14), 48.2\u00b0(0.11), 51.1\u00b0(0.15), 51.5\u00b0(0.23), 52.1\u00b0(0.13), 53.7\u00b0(0.25), 57.0\u00b0(0.28), 57.3\u00b0(0.2), 58.9\u00b0(0.18), 66.4\u00b0(0.09), 71.5\u00b0(0.11), 73.1\u00b0(0.12), 80.0\u00b0(0.1), 80.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138692", "output": "3.96 4.01 7.56\n90 90 90\nBa -0.033 0.000 0.754\nBa -0.033 0.000 0.246\nF 0.467 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNbCr4.\nThe XRD pattern shows main peaks at: 36.2\u00b0(0.52), 42.7\u00b0(1.0), 44.7\u00b0(0.23), 65.1\u00b0(0.18), 69.6\u00b0(0.29), 76.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194464", "output": "4.96 4.96 4.96\n60 60 60\nZr -0.000 -0.000 0.000\nNb 0.250 0.250 0.250\nCr 0.625 0.625 0.126\nCr 0.625 0.126 0.625\nCr 0.126 0.625 0.625\nCr 0.625 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnInGaS4.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.5), 14.3\u00b0(0.18), 21.5\u00b0(1.0), 27.1\u00b0(0.55), 27.4\u00b0(0.67), 28.7\u00b0(0.97), 29.6\u00b0(0.17), 33.3\u00b0(0.78), 36.2\u00b0(0.07), 38.1\u00b0(0.28), 41.8\u00b0(0.61), 47.7\u00b0(0.86), 52.9\u00b0(0.5), 56.7\u00b0(0.12), 59.4\u00b0(0.13), 65.3\u00b0(0.15), 89.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102194", "output": "12.60 12.60 12.60\n17 17 17\nMn 0.233 0.233 0.233\nIn 0.767 0.767 0.767\nGa 0.996 0.996 0.996\nS 0.132 0.132 0.132\nS 0.878 0.878 0.878\nS 0.701 0.701 0.701\nS 0.297 0.297 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3ZrNbTe2O12.\nThe XRD pattern shows main peaks at: 23.6\u00b0(1.0), 32.6\u00b0(0.4), 34.7\u00b0(0.21), 42.4\u00b0(0.12), 48.4\u00b0(0.15), 53.1\u00b0(0.25), 56.0\u00b0(0.11), 56.8\u00b0(0.08), 60.9\u00b0(0.1), 62.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50980", "output": "5.16 5.51 7.57\n94 90 90\nLi 0.502 0.051 0.723\nLi 0.002 0.553 0.730\nLi 0.997 0.590 0.207\nZr 0.001 0.013 0.010\nNb 0.501 0.487 0.488\nTe 0.502 0.500 0.997\nTe 0.001 0.993 0.505\nO 0.365 0.489 0.248\nO 0.189 0.668 0.945\nO 0.116 0.973 0.268\nO 0.688 0.792 0.064\nO 0.335 0.190 0.936\nO 0.690 0.176 0.451\nO 0.870 0.978 0.741\nO 0.300 0.799 0.577\nO 0.627 0.487 0.752\nO 0.820 0.676 0.444\nO 0.806 0.330 0.073\nO 0.187 0.295 0.573"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOsCl.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.78), 30.5\u00b0(0.53), 43.7\u00b0(1.0), 51.8\u00b0(0.41), 54.2\u00b0(0.13), 63.5\u00b0(0.15), 70.0\u00b0(0.18), 72.1\u00b0(0.19), 80.3\u00b0(0.33), 86.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51204", "output": "4.14 4.14 4.14\n59 59 59\nV 0.750 0.750 0.750\nOs 0.500 0.500 0.500\nCl 0.000 1.000 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiO3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.34), 30.9\u00b0(1.0), 44.2\u00b0(0.43), 49.8\u00b0(0.13), 54.9\u00b0(0.4), 64.3\u00b0(0.25), 68.7\u00b0(0.06), 73.0\u00b0(0.16), 81.4\u00b0(0.07), 89.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184720", "output": "4.10 4.10 4.10\n90 90 90\nZr 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2InCu2.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.19), 29.4\u00b0(0.1), 34.0\u00b0(0.54), 36.1\u00b0(1.0), 38.0\u00b0(0.4), 43.5\u00b0(0.05), 49.1\u00b0(0.15), 50.2\u00b0(0.14), 51.7\u00b0(0.05), 56.4\u00b0(0.15), 57.8\u00b0(0.17), 63.7\u00b0(0.19), 68.7\u00b0(0.11), 72.5\u00b0(0.09), 83.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151551", "output": "7.50 7.50 3.71\n90 90 90\nDy 0.173 0.673 0.500\nDy 0.827 0.327 0.500\nDy 0.327 0.173 0.500\nDy 0.673 0.827 0.500\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nCu 0.621 0.121 0.000\nCu 0.379 0.879 0.000\nCu 0.879 0.621 0.000\nCu 0.121 0.379 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThGe2Rh2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.19), 30.1\u00b0(0.09), 33.4\u00b0(0.6), 34.7\u00b0(1.0), 43.0\u00b0(0.48), 48.7\u00b0(0.23), 55.6\u00b0(0.26), 56.2\u00b0(0.11), 61.8\u00b0(0.17), 62.5\u00b0(0.16), 67.0\u00b0(0.18), 72.4\u00b0(0.05), 73.5\u00b0(0.23), 88.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15121", "output": "4.20 4.20 6.01\n110 110 90\nTh 0.000 0.000 0.000\nGe 0.622 0.622 0.244\nGe 0.378 0.378 0.756\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc3OsC4.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.72), 21.0\u00b0(0.56), 27.7\u00b0(0.24), 28.8\u00b0(0.2), 33.5\u00b0(0.09), 34.5\u00b0(0.24), 36.5\u00b0(1.0), 40.1\u00b0(0.2), 41.6\u00b0(0.22), 42.8\u00b0(0.11), 43.8\u00b0(0.14), 44.7\u00b0(0.41), 50.1\u00b0(0.15), 54.0\u00b0(0.2), 55.1\u00b0(0.1), 56.2\u00b0(0.05), 59.0\u00b0(0.07), 60.9\u00b0(0.1), 70.1\u00b0(0.17), 70.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90609", "output": "3.34 4.49 6.81\n109 104 90\nSc 0.500 0.500 0.000\nSc 0.310 0.810 0.619\nSc 0.690 0.190 0.381\nOs 0.000 0.000 0.000\nC 0.871 0.212 0.742\nC 0.129 0.788 0.258\nC 0.129 0.469 0.258\nC 0.871 0.531 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaTi2O6.\nThe XRD pattern shows main peaks at: 19.8\u00b0(1.0), 32.6\u00b0(0.99), 38.5\u00b0(0.53), 40.3\u00b0(0.17), 46.8\u00b0(0.47), 51.3\u00b0(0.2), 58.2\u00b0(0.37), 62.1\u00b0(0.08), 68.4\u00b0(0.26), 72.0\u00b0(0.06), 77.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108106", "output": "5.49 5.49 5.49\n59 60 60\nLi 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750\nO 0.500 0.000 0.000\nO -0.000 0.500 0.500\nO 0.000 0.000 0.500\nO 0.500 0.500 0.000\nO -0.000 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbP2S6.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.42), 17.7\u00b0(0.24), 18.3\u00b0(0.45), 20.1\u00b0(0.8), 25.2\u00b0(1.0), 25.8\u00b0(0.23), 26.8\u00b0(0.22), 29.8\u00b0(0.17), 30.6\u00b0(0.23), 30.9\u00b0(0.29), 32.7\u00b0(0.67), 33.2\u00b0(0.39), 34.5\u00b0(0.19), 35.1\u00b0(0.22), 36.4\u00b0(0.28), 37.0\u00b0(0.57), 38.0\u00b0(0.29), 42.6\u00b0(0.19), 51.6\u00b0(0.16), 56.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171116", "output": "6.65 7.60 9.72\n90 91 90\nTl 0.808 0.215 0.997\nTl 0.192 0.715 0.003\nSb 0.691 0.493 0.515\nSb 0.309 -0.007 0.485\nP 0.699 0.701 0.807\nP 0.301 0.201 0.193\nP 0.807 0.925 0.674\nP 0.193 0.425 0.326\nS 0.586 0.116 0.675\nS 0.414 0.616 0.325\nS 0.911 0.513 0.770\nS 0.089 0.013 0.230\nS 0.837 0.808 0.481\nS 0.163 0.308 0.519\nS 0.442 0.623 0.697\nS 0.558 0.123 0.303\nS 0.929 0.512 0.247\nS 0.071 0.012 0.753\nS 0.668 0.785 0.998\nS 0.332 0.285 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMgH.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.59), 22.3\u00b0(0.21), 24.3\u00b0(0.64), 26.9\u00b0(1.0), 28.6\u00b0(0.27), 30.1\u00b0(0.37), 33.2\u00b0(0.16), 36.5\u00b0(0.79), 37.8\u00b0(0.13), 39.0\u00b0(0.34), 45.4\u00b0(0.27), 51.6\u00b0(0.15), 52.2\u00b0(0.2), 55.5\u00b0(0.13), 57.4\u00b0(0.23), 57.8\u00b0(0.22), 59.2\u00b0(0.1), 61.4\u00b0(0.18), 74.4\u00b0(0.1), 77.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139066", "output": "5.94 3.99 3.67\n90 90 89\nSr -0.166 0.424 0.000\nMg 0.354 -0.076 0.000\nH 0.038 -0.076 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuO2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 36.0\u00b0(0.55), 37.7\u00b0(0.21), 43.9\u00b0(0.87), 48.1\u00b0(0.2), 58.3\u00b0(0.15), 63.6\u00b0(0.23), 64.1\u00b0(0.21), 66.9\u00b0(0.18), 80.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18423", "output": "5.02 5.02 5.02\n33 33 33\nLi 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.256 0.256 0.256\nO 0.744 0.744 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAlAu.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.57), 33.3\u00b0(0.34), 34.4\u00b0(1.0), 37.0\u00b0(0.09), 39.9\u00b0(0.13), 40.5\u00b0(0.39), 40.9\u00b0(0.33), 45.0\u00b0(0.15), 49.2\u00b0(0.12), 51.5\u00b0(0.08), 53.2\u00b0(0.06), 54.4\u00b0(0.15), 58.4\u00b0(0.08), 62.4\u00b0(0.07), 65.8\u00b0(0.15), 67.5\u00b0(0.08), 69.8\u00b0(0.06), 70.3\u00b0(0.11), 74.4\u00b0(0.12), 76.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119758", "output": "4.41 7.09 7.75\n90 90 90\nTm 0.250 0.010 0.305\nTm 0.250 0.510 0.195\nTm 0.750 0.990 0.695\nTm 0.750 0.490 0.805\nAl 0.250 0.172 0.923\nAl 0.250 0.672 0.577\nAl 0.750 0.828 0.077\nAl 0.750 0.328 0.423\nAu 0.250 0.283 0.597\nAu 0.250 0.783 0.903\nAu 0.750 0.717 0.403\nAu 0.750 0.217 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgSn2.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.21), 22.0\u00b0(0.11), 23.0\u00b0(0.1), 24.9\u00b0(0.15), 31.3\u00b0(0.63), 32.0\u00b0(1.0), 33.4\u00b0(0.07), 39.2\u00b0(0.11), 41.5\u00b0(0.07), 44.9\u00b0(0.24), 47.5\u00b0(0.05), 51.0\u00b0(0.05), 52.4\u00b0(0.12), 56.2\u00b0(0.42), 57.5\u00b0(0.12), 65.4\u00b0(0.07), 67.0\u00b0(0.07), 71.4\u00b0(0.1), 74.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181232", "output": "4.04 4.04 7.74\n90 90 90\nBa 0.500 0.500 0.622\nMg -0.000 -0.000 0.939\nSn 0.000 0.000 0.319\nSn 0.500 0.500 0.130"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBPt2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.39), 29.1\u00b0(0.12), 31.5\u00b0(1.0), 39.8\u00b0(0.54), 40.7\u00b0(0.71), 42.5\u00b0(0.1), 44.2\u00b0(0.16), 50.0\u00b0(0.11), 57.6\u00b0(0.18), 61.0\u00b0(0.24), 67.1\u00b0(0.24), 67.6\u00b0(0.12), 72.9\u00b0(0.25), 75.3\u00b0(0.13), 84.4\u00b0(0.07), 85.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179068", "output": "3.20 3.20 6.15\n90 90 90\nSc 0.500 0.500 0.604\nB -0.000 0.000 0.010\nPt 0.000 0.000 0.367\nPt 0.500 0.500 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TlF6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 21.7\u00b0(0.97), 30.9\u00b0(0.42), 36.4\u00b0(0.7), 44.2\u00b0(0.28), 48.4\u00b0(0.36), 49.8\u00b0(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106414", "output": "5.79 5.79 5.79\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nF 0.263 0.263 0.737\nF 0.263 0.737 0.737\nF 0.737 0.737 0.263\nF 0.263 0.737 0.263\nF 0.737 0.263 0.737\nF 0.737 0.263 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pt.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.2), 29.2\u00b0(1.0), 32.1\u00b0(0.73), 37.2\u00b0(0.22), 43.9\u00b0(0.83), 46.0\u00b0(0.08), 48.0\u00b0(0.21), 49.9\u00b0(0.44), 60.6\u00b0(0.13), 62.2\u00b0(0.23), 63.9\u00b0(0.1), 67.1\u00b0(0.08), 71.8\u00b0(0.23), 74.8\u00b0(0.21), 76.3\u00b0(0.13), 79.3\u00b0(0.25), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151152", "output": "6.84 6.84 6.84\n90 90 90\nBi 0.370 0.370 0.370\nBi 0.130 0.630 0.870\nBi 0.630 0.870 0.130\nBi 0.870 0.130 0.630\nBi 0.630 0.630 0.630\nBi 0.870 0.370 0.130\nBi 0.370 0.130 0.870\nBi 0.130 0.870 0.370\nPt 0.000 0.000 0.000\nPt 0.500 0.000 0.500\nPt 0.000 0.500 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaDy2PdO5.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.09), 24.4\u00b0(0.06), 30.4\u00b0(0.49), 31.2\u00b0(1.0), 34.2\u00b0(0.56), 38.9\u00b0(0.24), 43.6\u00b0(0.48), 46.5\u00b0(0.09), 50.1\u00b0(0.23), 54.5\u00b0(0.22), 56.4\u00b0(0.15), 58.5\u00b0(0.13), 60.3\u00b0(0.13), 62.2\u00b0(0.09), 63.1\u00b0(0.09), 63.5\u00b0(0.09), 66.9\u00b0(0.12), 72.0\u00b0(0.11), 77.2\u00b0(0.07), 88.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10553", "output": "6.55 6.55 5.89\n90 90 90\nBa 0.500 0.500 0.000\nBa 0.000 0.000 0.000\nDy 0.827 0.673 0.500\nDy 0.673 0.173 0.500\nDy 0.327 0.827 0.500\nDy 0.173 0.327 0.500\nPd 0.000 0.500 0.000\nPd 0.500 0.000 0.000\nO 0.641 0.859 0.740\nO 0.141 0.641 0.740\nO 0.641 0.859 0.260\nO 0.359 0.141 0.260\nO 0.500 0.500 0.500\nO 0.141 0.641 0.260\nO 0.000 0.000 0.500\nO 0.859 0.359 0.740\nO 0.859 0.359 0.260\nO 0.359 0.141 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNa2NiO2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.18), 27.2\u00b0(0.51), 33.2\u00b0(1.0), 37.8\u00b0(0.22), 38.9\u00b0(0.52), 43.4\u00b0(0.09), 47.2\u00b0(0.12), 55.3\u00b0(0.25), 56.1\u00b0(0.17), 65.4\u00b0(0.19), 66.8\u00b0(0.25), 69.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85435", "output": "4.63 4.63 5.78\n113 113 90\nRb -0.000 -0.000 -0.000\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nNi 0.500 0.500 0.000\nO 0.687 0.687 0.374\nO 0.313 0.313 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2IrRh.\nThe XRD pattern shows main peaks at: 36.4\u00b0(1.0), 52.4\u00b0(0.16), 65.5\u00b0(0.36), 77.3\u00b0(0.11), 88.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40604", "output": "4.94 4.94 4.94\n60 60 60\nSm 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nIr 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoRu2H.\nThe XRD pattern shows main peaks at: 37.4\u00b0(0.31), 38.3\u00b0(0.16), 40.1\u00b0(0.46), 41.4\u00b0(1.0), 43.6\u00b0(0.77), 49.1\u00b0(0.07), 52.3\u00b0(0.18), 67.0\u00b0(0.32), 72.1\u00b0(0.22), 76.7\u00b0(0.11), 81.0\u00b0(0.36), 81.9\u00b0(0.14), 83.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187670", "output": "2.79 2.79 6.94\n78 78 60\nRu 0.276 0.276 0.173\nRu 0.724 0.724 0.827\nMo 0.500 0.500 0.500\nH -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuWO4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.12), 19.2\u00b0(0.45), 23.7\u00b0(0.47), 24.7\u00b0(0.57), 30.4\u00b0(0.97), 31.0\u00b0(1.0), 36.1\u00b0(0.47), 39.0\u00b0(0.2), 41.0\u00b0(0.13), 41.4\u00b0(0.18), 48.5\u00b0(0.13), 51.6\u00b0(0.3), 53.8\u00b0(0.31), 54.5\u00b0(0.24), 55.0\u00b0(0.14), 61.4\u00b0(0.15), 62.3\u00b0(0.14), 64.4\u00b0(0.18), 65.1\u00b0(0.31), 67.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152235", "output": "5.76 4.62 4.95\n91 90 90\nCu 0.336 0.500 0.750\nCu 0.664 0.500 0.250\nW 0.823 0.000 0.750\nW 0.177 0.000 0.250\nO 0.625 0.740 0.589\nO 0.625 0.260 0.911\nO 0.375 0.260 0.411\nO 0.375 0.740 0.089\nO 0.107 0.779 0.567\nO 0.107 0.221 0.933\nO 0.893 0.221 0.433\nO 0.893 0.779 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3I.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.06), 28.7\u00b0(0.5), 32.2\u00b0(1.0), 33.3\u00b0(0.25), 37.4\u00b0(0.22), 43.7\u00b0(0.06), 48.6\u00b0(0.27), 50.9\u00b0(0.09), 57.4\u00b0(0.07), 59.5\u00b0(0.17), 60.2\u00b0(0.28), 78.4\u00b0(0.06), 80.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122860", "output": "3.75 3.75 10.75\n90 90 119\nSm 0.000 0.000 0.500\nSm 0.333 0.667 0.236\nSm 0.667 0.333 0.764\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPbF.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.17), 21.5\u00b0(0.42), 24.2\u00b0(1.0), 26.5\u00b0(0.1), 32.6\u00b0(0.66), 34.5\u00b0(0.39), 41.0\u00b0(0.49), 48.1\u00b0(0.14), 49.5\u00b0(0.13), 50.7\u00b0(0.12), 54.6\u00b0(0.15), 55.9\u00b0(0.2), 56.9\u00b0(0.09), 60.5\u00b0(0.25), 61.5\u00b0(0.1), 66.1\u00b0(0.1), 67.1\u00b0(0.08), 73.6\u00b0(0.08), 82.8\u00b0(0.1), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117595", "output": "3.68 3.68 8.27\n90 90 90\nBa 0.000 0.000 0.002\nPb 0.000 0.000 0.573\nF 0.000 0.000 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTc2.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.24), 36.8\u00b0(0.7), 40.3\u00b0(1.0), 41.2\u00b0(0.85), 45.2\u00b0(0.23), 46.3\u00b0(0.12), 63.1\u00b0(0.23), 65.5\u00b0(0.24), 68.0\u00b0(0.31), 72.4\u00b0(0.24), 87.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168145", "output": "5.22 5.22 8.70\n90 90 120\nZr 0.667 0.333 0.562\nZr 0.333 0.667 0.438\nZr 0.333 0.667 0.062\nZr 0.667 0.333 0.938\nTc -0.000 0.000 0.500\nTc -0.000 0.000 -0.000\nTc 0.172 0.343 0.750\nTc 0.172 0.828 0.750\nTc 0.657 0.828 0.750\nTc 0.828 0.657 0.250\nTc 0.828 0.172 0.250\nTc 0.343 0.172 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiTiF6.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.45), 31.3\u00b0(0.78), 36.9\u00b0(0.16), 38.6\u00b0(0.69), 44.9\u00b0(1.0), 55.8\u00b0(0.3), 65.4\u00b0(0.53), 78.6\u00b0(0.13), 82.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102856", "output": "5.71 5.71 5.71\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nF 0.246 0.246 0.754\nF 0.246 0.754 0.754\nF 0.754 0.754 0.246\nF 0.246 0.754 0.246\nF 0.754 0.246 0.754\nF 0.754 0.246 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrCoO4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 36.7\u00b0(0.29), 38.5\u00b0(0.1), 44.6\u00b0(0.37), 45.1\u00b0(0.17), 59.1\u00b0(0.07), 65.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47675", "output": "5.72 5.72 5.72\n89 119 60\nLi 0.750 0.127 0.623\nLi 0.250 0.873 0.377\nCr 0.500 0.000 -0.000\nCr -0.000 0.500 -0.000\nCo 0.500 0.500 -0.000\nCo -0.000 0.500 0.500\nO 0.524 0.738 0.786\nO 0.976 0.738 0.237\nO 0.972 0.289 0.240\nO 0.528 0.732 0.240\nO 0.472 0.268 0.760\nO 0.028 0.711 0.760\nO 0.024 0.262 0.763\nO 0.476 0.262 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaTc2Sn.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.08), 26.6\u00b0(0.08), 37.9\u00b0(1.0), 54.7\u00b0(0.18), 68.5\u00b0(0.36), 81.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102540", "output": "4.75 4.75 4.75\n60 60 60\nPa 0.500 0.500 0.500\nTc 0.750 0.750 0.750\nTc 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSb2O5.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.19), 19.0\u00b0(0.29), 25.2\u00b0(0.79), 28.2\u00b0(1.0), 29.4\u00b0(0.86), 30.1\u00b0(0.61), 32.6\u00b0(0.14), 33.5\u00b0(0.23), 34.5\u00b0(0.2), 34.8\u00b0(0.17), 37.1\u00b0(0.16), 42.5\u00b0(0.13), 43.4\u00b0(0.19), 44.4\u00b0(0.22), 48.5\u00b0(0.25), 50.9\u00b0(0.16), 51.6\u00b0(0.25), 53.4\u00b0(0.23), 55.5\u00b0(0.16), 61.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11821", "output": "4.85 5.50 9.25\n93 105 90\nV 0.635 0.250 0.000\nV 0.365 0.750 -0.000\nSb 0.113 0.341 0.677\nSb 0.436 0.159 0.323\nSb 0.887 0.659 0.323\nSb 0.564 0.841 0.677\nO 0.393 0.154 0.585\nO 0.808 0.346 0.415\nO 0.607 0.846 0.415\nO 0.192 0.654 0.585\nO 0.434 0.485 0.857\nO 0.578 0.015 0.143\nO 0.028 0.750 -0.000\nO 0.972 0.250 0.000\nO 0.422 0.985 0.857\nO 0.566 0.515 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcP.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 33.0\u00b0(0.15), 36.1\u00b0(0.41), 39.9\u00b0(0.99), 49.7\u00b0(0.59), 50.4\u00b0(0.13), 63.6\u00b0(0.14), 64.9\u00b0(0.17), 67.4\u00b0(0.12), 74.8\u00b0(0.08), 79.0\u00b0(0.13), 80.6\u00b0(0.13), 86.0\u00b0(0.11), 86.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69511", "output": "2.87 2.87 5.43\n90 90 120\nBe 0.000 0.000 0.996\nTc 0.667 0.333 0.343\nP 0.333 0.667 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Br2.\nThe XRD pattern shows main peaks at: 7.7\u00b0(0.33), 15.4\u00b0(0.38), 23.2\u00b0(0.36), 26.1\u00b0(0.41), 27.3\u00b0(0.22), 35.2\u00b0(1.0), 37.3\u00b0(0.53), 40.6\u00b0(0.13), 41.1\u00b0(0.11), 44.4\u00b0(0.25), 47.7\u00b0(0.08), 53.8\u00b0(0.18), 59.4\u00b0(0.09), 60.8\u00b0(0.08), 66.0\u00b0(0.31), 79.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180748", "output": "3.41 3.41 11.49\n90 90 90\nMg 0.500 0.500 0.294\nMg 0.000 0.000 0.500\nMg 0.500 0.500 0.706\nBr -0.000 0.000 0.836\nBr 0.000 -0.000 0.164"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAu.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.23), 27.7\u00b0(0.66), 37.3\u00b0(1.0), 49.1\u00b0(0.26), 50.2\u00b0(0.08), 55.6\u00b0(0.16), 57.3\u00b0(0.1), 58.3\u00b0(0.19), 63.2\u00b0(0.21), 72.8\u00b0(0.17), 78.7\u00b0(0.08), 79.6\u00b0(0.08), 83.9\u00b0(0.19), 85.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129558", "output": "3.71 3.71 3.64\n90 90 120\nSc 0.333 0.667 0.250\nAu 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSe.\nThe XRD pattern shows main peaks at: 22.0\u00b0(1.0), 26.7\u00b0(0.1), 27.1\u00b0(0.12), 32.4\u00b0(0.1), 38.5\u00b0(0.45), 39.1\u00b0(0.29), 39.9\u00b0(0.35), 41.4\u00b0(0.08), 45.0\u00b0(0.13), 47.1\u00b0(0.05), 55.9\u00b0(0.06), 57.1\u00b0(0.11), 70.1\u00b0(0.06), 71.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118796", "output": "4.68 4.68 5.54\n87 88 59\nNa 0.888 0.181 0.060\nNa 0.572 0.865 0.565\nSe 0.210 0.501 0.802\nSe 0.261 0.554 0.344"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNdHg2.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.11), 24.0\u00b0(0.21), 34.2\u00b0(1.0), 40.3\u00b0(0.06), 42.2\u00b0(0.06), 49.1\u00b0(0.2), 55.3\u00b0(0.09), 61.1\u00b0(0.37), 71.9\u00b0(0.12), 82.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41314", "output": "5.25 5.25 5.25\n60 60 60\nNa 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfFeP.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.13), 27.0\u00b0(0.57), 28.6\u00b0(0.27), 37.5\u00b0(0.12), 38.0\u00b0(0.78), 38.5\u00b0(0.28), 39.7\u00b0(1.0), 41.1\u00b0(0.42), 45.7\u00b0(0.19), 48.7\u00b0(0.29), 59.3\u00b0(0.1), 60.0\u00b0(0.18), 63.8\u00b0(0.13), 65.6\u00b0(0.21), 66.2\u00b0(0.15), 68.8\u00b0(0.09), 75.1\u00b0(0.23), 80.2\u00b0(0.1), 84.9\u00b0(0.12), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23794", "output": "3.74 6.25 7.04\n90 90 90\nHf 0.250 0.517 0.685\nHf 0.750 0.483 0.315\nHf 0.250 0.017 0.815\nHf 0.750 0.983 0.185\nFe 0.750 0.852 0.563\nFe 0.250 0.148 0.437\nFe 0.750 0.352 0.937\nFe 0.250 0.648 0.063\nP 0.250 0.280 0.114\nP 0.750 0.720 0.886\nP 0.250 0.780 0.386\nP 0.750 0.220 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcPmTm2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 44.4\u00b0(0.18), 55.2\u00b0(0.39), 64.7\u00b0(0.11), 73.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161195", "output": "5.77 5.77 5.77\n60 60 60\nAc 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2TcO3.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.55), 25.7\u00b0(0.06), 27.8\u00b0(0.3), 33.4\u00b0(1.0), 38.3\u00b0(0.52), 38.9\u00b0(0.92), 40.5\u00b0(0.06), 41.1\u00b0(0.07), 42.6\u00b0(0.13), 55.8\u00b0(0.57), 56.2\u00b0(0.28), 66.1\u00b0(0.15), 67.0\u00b0(0.27), 70.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186147", "output": "7.32 3.30 7.31\n77 26 76\nCa 0.891 0.568 0.432\nCa 0.568 0.891 0.109\nTc 0.224 0.224 0.776\nO 0.390 0.066 0.934\nO 0.066 0.390 0.610\nO 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KErTe2.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.53), 23.4\u00b0(0.08), 27.4\u00b0(1.0), 34.8\u00b0(0.21), 37.7\u00b0(0.39), 40.7\u00b0(0.39), 44.7\u00b0(0.05), 47.4\u00b0(0.14), 49.8\u00b0(0.2), 56.7\u00b0(0.14), 66.1\u00b0(0.16), 74.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1648", "output": "8.51 8.51 8.51\n30 30 30\nK 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nTe 0.263 0.263 0.263\nTe 0.737 0.737 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSbO3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.18), 31.4\u00b0(1.0), 45.1\u00b0(0.33), 50.7\u00b0(0.07), 56.0\u00b0(0.4), 65.6\u00b0(0.21), 74.6\u00b0(0.17), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184062", "output": "4.02 4.02 4.02\n90 90 90\nGa 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiRhF6.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.38), 30.7\u00b0(1.0), 36.1\u00b0(0.06), 37.8\u00b0(0.2), 43.9\u00b0(0.44), 54.6\u00b0(0.36), 63.9\u00b0(0.29), 80.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111237", "output": "5.83 5.83 5.83\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nF 0.756 0.244 0.244\nF 0.244 0.244 0.756\nF 0.244 0.756 0.756\nF 0.244 0.756 0.244\nF 0.756 0.244 0.756\nF 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaRuRh2.\nThe XRD pattern shows main peaks at: 40.1\u00b0(1.0), 46.3\u00b0(0.17), 46.9\u00b0(0.31), 68.0\u00b0(0.21), 68.4\u00b0(0.1), 81.6\u00b0(0.12), 82.4\u00b0(0.25), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194558", "output": "3.88 3.88 3.92\n90 90 90\nRu 0.500 0.000 0.500\nRh 0.000 0.000 0.000\nRh 0.500 0.500 0.000\nTa 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSe2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.09), 23.6\u00b0(0.42), 30.1\u00b0(0.36), 31.1\u00b0(0.34), 31.9\u00b0(0.74), 36.8\u00b0(1.0), 37.9\u00b0(0.53), 41.9\u00b0(0.05), 43.1\u00b0(0.61), 49.7\u00b0(0.12), 54.1\u00b0(0.28), 57.8\u00b0(0.16), 58.8\u00b0(0.3), 61.7\u00b0(0.06), 62.6\u00b0(0.2), 71.0\u00b0(0.06), 71.6\u00b0(0.12), 72.0\u00b0(0.14), 74.8\u00b0(0.36), 75.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35037", "output": "4.20 4.20 8.62\n90 90 90\nPr 0.500 0.000 0.726\nPr 0.000 0.500 0.274\nSe 0.500 0.000 0.367\nSe 0.000 0.500 0.633\nSe 0.500 0.500 0.000\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNd2Se4.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.21), 30.8\u00b0(1.0), 36.6\u00b0(0.7), 44.1\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13318", "output": "7.96 7.96 7.96\n109 109 109\nBa 0.625 0.375 0.250\nBa 0.875 0.125 0.750\nNd 0.126 0.750 0.876\nNd 0.250 0.626 0.376\nNd 0.374 0.250 0.624\nNd 0.750 0.874 0.124\nSe 0.016 0.856 0.496\nSe 0.020 0.360 0.504\nSe 0.480 0.984 0.340\nSe 0.144 0.140 0.160\nSe 0.356 0.516 0.996\nSe 0.640 0.644 0.660\nSe 0.484 0.980 0.840\nSe 0.860 0.520 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAl3.\nThe XRD pattern shows main peaks at: 37.8\u00b0(1.0), 42.0\u00b0(0.18), 44.8\u00b0(0.28), 63.1\u00b0(0.21), 65.3\u00b0(0.09), 78.0\u00b0(0.21), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189296", "output": "4.04 4.04 9.07\n102 102 90\nSc 0.119 0.119 0.238\nSc 0.881 0.881 0.762\nAl 0.375 0.375 0.749\nAl 0.000 0.500 0.000\nAl 0.625 0.625 0.251\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500\nAl 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CdPd2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.09), 20.9\u00b0(0.66), 22.4\u00b0(0.09), 32.7\u00b0(0.55), 35.1\u00b0(0.11), 36.9\u00b0(0.12), 37.8\u00b0(1.0), 40.1\u00b0(0.3), 42.5\u00b0(0.19), 45.7\u00b0(0.16), 47.1\u00b0(0.07), 48.8\u00b0(0.26), 55.6\u00b0(0.07), 56.6\u00b0(0.08), 59.9\u00b0(0.14), 66.7\u00b0(0.27), 68.2\u00b0(0.06), 71.4\u00b0(0.14), 76.9\u00b0(0.07), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92538", "output": "4.49 5.66 5.66\n63 66 66\nCa 0.798 0.702 0.702\nCa 0.202 0.298 0.298\nCd 0.000 0.000 0.000\nPd 0.500 0.273 0.727\nPd 0.500 0.727 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3N4.\nThe XRD pattern shows main peaks at: 32.3\u00b0(1.0), 37.5\u00b0(0.09), 42.1\u00b0(0.58), 50.3\u00b0(0.3), 61.1\u00b0(0.28), 64.4\u00b0(0.16), 67.7\u00b0(0.05), 70.9\u00b0(0.22), 77.0\u00b0(0.06), 89.0\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153044", "output": "5.87 5.87 5.87\n109 109 109\nZr 0.375 0.750 0.625\nZr 0.125 0.250 0.875\nZr 0.750 0.625 0.375\nZr 0.250 0.875 0.125\nZr 0.625 0.375 0.750\nZr 0.875 0.125 0.250\nN 0.865 0.865 0.865\nN -0.000 0.500 0.635\nN 0.635 0.000 0.500\nN 0.500 0.635 0.000\nN 0.365 0.365 0.365\nN -0.000 0.500 0.135\nN 0.500 0.135 -0.000\nN 0.135 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2HgO4.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.39), 18.0\u00b0(0.24), 22.8\u00b0(0.19), 25.8\u00b0(0.47), 26.2\u00b0(0.83), 29.4\u00b0(0.33), 30.0\u00b0(0.52), 31.1\u00b0(0.7), 31.5\u00b0(0.59), 32.7\u00b0(1.0), 34.1\u00b0(0.21), 36.0\u00b0(0.81), 39.4\u00b0(0.66), 43.3\u00b0(0.29), 50.4\u00b0(0.36), 52.0\u00b0(0.56), 54.1\u00b0(0.44), 58.9\u00b0(0.28), 59.8\u00b0(0.16), 60.5\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50371", "output": "3.62 7.06 8.83\n95 101 104\nY 0.159 0.777 0.538\nY 0.361 0.521 0.199\nY 0.640 0.479 0.799\nY 0.843 0.223 0.461\nHg 0.049 0.936 0.159\nHg 0.953 0.064 0.839\nO 0.621 0.853 0.387\nO 0.852 0.649 0.053\nO 0.753 0.787 0.717\nO 0.931 0.512 0.347\nO 0.071 0.488 0.652\nO 0.249 0.213 0.281\nO 0.149 0.351 0.945\nO 0.380 0.146 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZnSn.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.05), 27.6\u00b0(0.16), 31.0\u00b0(1.0), 39.3\u00b0(0.66), 50.9\u00b0(0.28), 66.1\u00b0(0.24), 71.2\u00b0(0.11), 84.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23767", "output": "4.59 4.59 16.73\n90 90 119\nPr 0.000 0.000 0.750\nPr 0.000 0.000 0.250\nPr 0.000 0.000 0.500\nPr 0.000 0.000 0.000\nZn 0.667 0.333 0.843\nZn 0.667 0.333 0.657\nZn 0.333 0.667 0.157\nZn 0.333 0.667 0.343\nSn 0.667 0.333 0.115\nSn 0.667 0.333 0.385\nSn 0.333 0.667 0.885\nSn 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmMg2Cr3S8.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.86), 17.0\u00b0(0.17), 24.3\u00b0(0.19), 28.0\u00b0(0.34), 28.3\u00b0(0.7), 34.3\u00b0(1.0), 45.1\u00b0(0.24), 48.9\u00b0(0.41), 49.7\u00b0(0.49), 61.8\u00b0(0.15), 72.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120562", "output": "7.46 7.45 7.45\n58 58 58\nSm 0.500 0.500 0.500\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nCr 0.500 0.500 0.000\nCr 0.000 0.500 0.500\nCr 0.500 -0.000 0.500\nS 0.737 0.737 0.737\nS 0.241 0.241 0.723\nS 0.241 0.723 0.241\nS 0.723 0.241 0.241\nS 0.759 0.277 0.759\nS 0.277 0.759 0.759\nS 0.263 0.263 0.263\nS 0.759 0.759 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSb2.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.33), 33.0\u00b0(0.66), 35.8\u00b0(1.0), 47.4\u00b0(0.24), 49.7\u00b0(0.13), 60.8\u00b0(0.42), 66.0\u00b0(0.12), 69.3\u00b0(0.08), 75.8\u00b0(0.08), 79.0\u00b0(0.09), 80.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185279", "output": "5.67 5.42 3.83\n45 70 61\nSc 0.049 -0.050 0.035\nSb 0.749 0.600 0.035\nSb 0.348 0.300 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScOs3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.16), 32.0\u00b0(0.14), 39.4\u00b0(1.0), 45.8\u00b0(0.46), 51.6\u00b0(0.08), 57.0\u00b0(0.06), 66.8\u00b0(0.3), 80.5\u00b0(0.35), 84.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37644", "output": "3.96 3.96 3.96\n90 90 90\nSc 0.000 0.000 0.000\nOs 0.000 0.500 0.500\nOs 0.500 0.000 0.500\nOs 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgNi.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.6), 27.8\u00b0(0.1), 39.8\u00b0(1.0), 47.0\u00b0(0.31), 57.5\u00b0(0.16), 63.2\u00b0(0.12), 72.2\u00b0(0.32), 77.4\u00b0(0.08), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180751", "output": "4.53 4.53 4.53\n60 60 60\nY 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nNi -0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGeSbTe3.\nThe XRD pattern shows main peaks at: 8.3\u00b0(0.11), 23.9\u00b0(0.05), 25.3\u00b0(0.2), 29.2\u00b0(1.0), 41.6\u00b0(0.37), 42.0\u00b0(0.37), 52.0\u00b0(0.2), 60.6\u00b0(0.12), 68.9\u00b0(0.15), 76.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166410", "output": "4.30 4.30 10.68\n90 90 120\nLi 0.333 0.667 0.665\nGe 0.667 0.333 0.354\nSb -0.000 0.000 0.996\nTe 0.667 0.333 0.820\nTe 0.333 0.667 0.167\nTe -0.000 -0.000 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGa.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.3), 37.7\u00b0(1.0), 46.6\u00b0(0.09), 54.3\u00b0(0.15), 61.4\u00b0(0.11), 68.0\u00b0(0.33), 80.5\u00b0(0.09), 86.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78556", "output": "3.38 3.38 3.38\n90 90 90\nMg 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeN.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 39.0\u00b0(0.47), 41.9\u00b0(0.08), 46.4\u00b0(0.18), 48.1\u00b0(0.36), 58.3\u00b0(0.06), 63.3\u00b0(0.16), 65.1\u00b0(0.05), 74.6\u00b0(0.07), 83.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141486", "output": "2.87 9.33 5.17\n90 123 90\nLi 0.485 0.504 0.735\nLi 0.515 0.004 0.765\nLi 0.515 0.496 0.265\nLi 0.485 0.996 0.235\nFe 0.218 0.241 0.968\nFe 0.782 0.741 0.532\nFe 0.782 0.759 0.032\nFe 0.218 0.259 0.468\nN 0.121 0.856 0.871\nN 0.879 0.356 0.629\nN 0.879 0.144 0.129\nN 0.121 0.644 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSnRh4.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.06), 34.4\u00b0(0.27), 40.6\u00b0(1.0), 42.5\u00b0(0.39), 61.7\u00b0(0.09), 65.9\u00b0(0.28), 72.6\u00b0(0.25), 86.6\u00b0(0.11), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185030", "output": "5.21 5.21 5.21\n60 60 60\nZr 0.000 0.000 0.000\nSn 0.250 0.250 0.250\nRh 0.625 0.625 0.625\nRh 0.126 0.625 0.625\nRh 0.625 0.126 0.625\nRh 0.625 0.625 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb.\nThe XRD pattern shows main peaks at: 21.9\u00b0(1.0), 36.2\u00b0(0.94), 42.7\u00b0(0.55), 52.1\u00b0(0.16), 57.2\u00b0(0.25), 65.1\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111128", "output": "4.96 4.96 4.96\n60 60 60\nPb 0.875 0.875 0.875\nPb 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mg.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.27), 23.1\u00b0(0.86), 29.3\u00b0(0.22), 36.1\u00b0(1.0), 37.8\u00b0(0.23), 41.9\u00b0(0.32), 47.2\u00b0(0.11), 48.3\u00b0(0.21), 52.2\u00b0(0.09), 57.6\u00b0(0.12), 60.9\u00b0(0.22), 72.7\u00b0(0.25), 74.0\u00b0(0.06), 76.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90759", "output": "4.32 4.32 8.57\n90 90 90\nLi 0.500 0.500 0.000\nLi 0.500 0.000 0.250\nLi 0.000 0.500 0.250\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.750\nLi 0.500 0.000 0.750\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UAs.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.48), 30.9\u00b0(1.0), 44.3\u00b0(0.79), 52.5\u00b0(0.25), 55.0\u00b0(0.28), 64.5\u00b0(0.13), 73.2\u00b0(0.38), 81.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20583", "output": "4.09 4.09 4.09\n60 60 60\nU 0.500 0.500 0.500\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Si.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.06), 22.8\u00b0(0.54), 31.5\u00b0(0.43), 39.2\u00b0(1.0), 45.1\u00b0(0.32), 46.6\u00b0(0.15), 51.1\u00b0(0.22), 57.3\u00b0(0.15), 65.7\u00b0(0.09), 66.8\u00b0(0.18), 70.5\u00b0(0.08), 74.6\u00b0(0.06), 79.2\u00b0(0.23), 81.4\u00b0(0.11), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70887", "output": "4.02 4.02 3.90\n90 90 90\nCa 0.500 0.500 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nSi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNiC2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.89), 24.5\u00b0(0.17), 29.2\u00b0(0.1), 36.4\u00b0(0.28), 37.2\u00b0(0.47), 39.8\u00b0(1.0), 45.6\u00b0(0.68), 54.5\u00b0(0.4), 56.1\u00b0(0.07), 60.6\u00b0(0.06), 64.6\u00b0(0.33), 67.3\u00b0(0.08), 67.8\u00b0(0.28), 77.0\u00b0(0.07), 80.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191324", "output": "3.37 3.37 7.25\n90 90 90\nSc 0.250 0.250 0.657\nSc 0.750 0.750 0.343\nNi 0.250 0.750 0.000\nNi 0.750 0.250 1.000\nC 0.750 0.750 0.835\nC 0.250 0.250 0.354\nC 0.250 0.250 0.165\nC 0.750 0.750 0.646"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcCuO3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.3), 32.1\u00b0(1.0), 39.6\u00b0(0.21), 46.1\u00b0(0.31), 51.9\u00b0(0.15), 57.3\u00b0(0.44), 67.2\u00b0(0.17), 71.9\u00b0(0.08), 76.5\u00b0(0.19), 81.0\u00b0(0.08), 85.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41005", "output": "3.94 3.94 3.94\n90 90 90\nAc 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBi.\nThe XRD pattern shows main peaks at: 21.5\u00b0(1.0), 25.9\u00b0(0.63), 28.9\u00b0(0.59), 36.3\u00b0(0.54), 37.7\u00b0(0.3), 40.5\u00b0(0.94), 46.3\u00b0(0.4), 48.2\u00b0(0.28), 49.4\u00b0(0.11), 59.2\u00b0(0.39), 59.8\u00b0(0.07), 61.1\u00b0(0.12), 63.7\u00b0(0.14), 64.3\u00b0(0.1), 67.1\u00b0(0.17), 69.9\u00b0(0.19), 72.9\u00b0(0.09), 84.6\u00b0(0.12), 87.6\u00b0(0.14), 89.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79520", "output": "4.78 4.78 6.18\n90 90 120\nZn 0.243 0.757 0.560\nZn 0.757 0.243 0.060\nBi 0.422 0.578 0.058\nBi 0.578 0.422 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Sb.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.06), 24.2\u00b0(0.18), 25.9\u00b0(0.99), 28.2\u00b0(0.34), 29.1\u00b0(0.43), 30.7\u00b0(1.0), 34.4\u00b0(0.68), 45.1\u00b0(0.37), 49.5\u00b0(0.26), 56.1\u00b0(0.08), 57.9\u00b0(0.17), 59.4\u00b0(0.3), 72.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16196", "output": "5.21 5.21 10.19\n104 104 90\nBa 0.319 0.319 0.639\nBa 0.681 0.681 0.361\nBa -0.000 0.500 0.000\nBa 0.500 0.000 0.000\nSb 0.866 0.866 0.732\nSb 0.134 0.134 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni6OF11.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.85), 27.4\u00b0(0.84), 34.8\u00b0(1.0), 38.8\u00b0(0.16), 39.8\u00b0(0.14), 40.1\u00b0(0.14), 52.8\u00b0(0.58), 53.3\u00b0(0.52), 55.5\u00b0(0.17), 56.5\u00b0(0.15), 63.0\u00b0(0.09), 63.7\u00b0(0.08), 67.6\u00b0(0.35), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42896", "output": "4.64 4.64 9.30\n89 90 89\nNi 0.003 -0.003 0.667\nNi 0.010 0.990 0.325\nNi 0.010 0.990 0.009\nNi 0.474 0.526 0.167\nNi 0.505 0.495 0.833\nNi 0.505 0.495 0.500\nO 0.189 0.811 0.167\nF 0.810 0.190 0.836\nF 0.703 0.691 0.667\nF 0.692 0.700 0.334\nF 0.692 0.700 -0.001\nF 0.200 0.800 0.499\nF 0.300 0.308 0.334\nF 0.300 0.308 -0.001\nF 0.790 0.210 0.167\nF 0.200 0.800 0.834\nF 0.309 0.297 0.667\nF 0.810 0.190 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa3Ge.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.12), 27.9\u00b0(0.11), 34.4\u00b0(1.0), 39.9\u00b0(0.54), 44.8\u00b0(0.06), 57.7\u00b0(0.37), 68.9\u00b0(0.45), 72.4\u00b0(0.13), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79323", "output": "4.52 4.52 4.52\n90 90 90\nPa 0.500 0.000 0.500\nPa 0.000 0.500 0.500\nPa 0.500 0.500 0.000\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3InS4Cl.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.05), 21.1\u00b0(0.07), 24.5\u00b0(1.0), 30.1\u00b0(0.86), 32.6\u00b0(0.27), 33.7\u00b0(0.19), 39.2\u00b0(0.15), 43.1\u00b0(0.16), 44.9\u00b0(0.19), 45.8\u00b0(0.06), 48.4\u00b0(0.13), 50.2\u00b0(0.08), 58.1\u00b0(0.12), 62.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178216", "output": "8.40 8.40 9.39\n116 116 90\nBa 0.347 0.153 0.000\nBa 0.653 0.847 -0.000\nBa 0.153 0.653 -0.000\nBa 0.847 0.347 0.000\nBa 0.750 0.750 0.500\nBa 0.250 0.250 0.500\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nS 0.983 0.802 0.285\nS 0.302 0.483 0.285\nS 0.802 0.302 0.285\nS 0.483 0.983 0.285\nS 0.017 0.198 0.715\nS 0.698 0.517 0.715\nS 0.198 0.698 0.715\nS 0.517 0.017 0.715\nCl 0.500 0.500 0.000\nCl -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Ga3FeO12.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.19), 32.3\u00b0(0.99), 32.7\u00b0(1.0), 39.9\u00b0(0.18), 40.7\u00b0(0.07), 46.6\u00b0(0.62), 57.8\u00b0(0.35), 58.7\u00b0(0.19), 67.5\u00b0(0.1), 68.6\u00b0(0.12), 77.1\u00b0(0.13), 77.9\u00b0(0.15), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-177518", "output": "5.47 5.47 9.56\n73 90 60\nLa 0.379 0.244 0.130\nLa 0.871 0.253 0.621\nLa 0.129 0.747 0.379\nLa 0.621 0.756 0.870\nGa 0.753 0.498 0.249\nGa 0.247 0.502 0.751\nGa -0.000 -0.000 -0.000\nFe 0.500 -0.000 0.500\nO 0.944 0.683 0.127\nO 0.439 0.691 0.624\nO 0.100 0.242 0.408\nO 0.590 0.246 0.907\nO 0.596 0.807 0.349\nO 0.094 0.816 0.842\nO 0.410 0.754 0.093\nO 0.900 0.758 0.592\nO 0.906 0.184 0.158\nO 0.404 0.193 0.651\nO 0.561 0.309 0.376\nO 0.056 0.317 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNi6Mo.\nThe XRD pattern shows main peaks at: 40.1\u00b0(0.1), 40.8\u00b0(0.26), 42.6\u00b0(0.45), 45.6\u00b0(0.61), 46.3\u00b0(1.0), 59.9\u00b0(0.06), 60.5\u00b0(0.17), 73.3\u00b0(0.16), 74.9\u00b0(0.08), 80.1\u00b0(0.1), 80.6\u00b0(0.19), 88.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99402", "output": "4.25 4.50 5.07\n90 90 90\nNb 0.000 0.345 0.000\nNi 0.000 0.333 0.500\nNi 0.500 0.679 0.000\nNi 0.500 0.158 0.745\nNi 0.500 0.158 0.255\nNi 0.000 0.838 0.744\nNi 0.000 0.838 0.256\nMo 0.500 0.652 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeGeO4.\nThe XRD pattern shows main peaks at: 25.8\u00b0(1.0), 38.3\u00b0(0.12), 39.6\u00b0(0.24), 48.9\u00b0(0.27), 56.1\u00b0(0.23), 63.7\u00b0(0.06), 64.7\u00b0(0.15), 72.0\u00b0(0.08), 77.8\u00b0(0.12), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179998", "output": "5.25 5.25 5.25\n138 138 60\nFe -0.000 -0.000 -0.000\nGe 0.750 0.250 0.500\nO 0.958 0.458 0.500\nO 0.794 0.794 0.000\nO 0.542 0.042 0.500\nO 0.206 0.206 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuP2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.24), 30.1\u00b0(0.5), 33.2\u00b0(0.95), 37.1\u00b0(1.0), 47.4\u00b0(0.09), 50.8\u00b0(0.31), 51.7\u00b0(0.21), 52.7\u00b0(0.21), 53.6\u00b0(0.31), 60.7\u00b0(0.15), 62.6\u00b0(0.13), 66.3\u00b0(0.11), 67.2\u00b0(0.09), 73.5\u00b0(0.09), 77.1\u00b0(0.06), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138767", "output": "5.71 4.18 3.90\n90 63 42\nCu 0.952 0.980 0.992\nP 0.453 0.805 0.991\nP 0.953 0.656 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HN.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.48), 30.6\u00b0(1.0), 35.2\u00b0(0.12), 50.2\u00b0(0.35), 51.2\u00b0(0.58), 59.4\u00b0(0.07), 60.3\u00b0(0.21), 74.5\u00b0(0.09), 84.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118459", "output": "3.64 3.64 3.64\n58 58 58\nLi 0.283 0.283 0.283\nLi 0.747 0.747 0.747\nH 0.089 0.089 0.089\nN 0.974 0.974 0.974"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N.\nThe XRD pattern shows main peaks at: 28.5\u00b0(1.0), 32.1\u00b0(0.23), 34.9\u00b0(0.2), 36.7\u00b0(0.08), 48.1\u00b0(0.1), 51.9\u00b0(0.05), 58.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25250", "output": "3.94 3.94 5.14\n90 90 90\nN 0.900 0.900 0.000\nN 0.600 0.400 0.500\nN 0.100 0.100 0.000\nN 0.400 0.600 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu3Sn.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.05), 33.0\u00b0(1.0), 38.3\u00b0(0.51), 55.3\u00b0(0.37), 65.9\u00b0(0.41), 69.3\u00b0(0.12), 82.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55160", "output": "4.70 4.70 4.70\n90 90 90\nPu 0.500 0.000 0.500\nPu 0.000 0.500 0.500\nPu 0.500 0.500 0.000\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuGe.\nThe XRD pattern shows main peaks at: 34.1\u00b0(1.0), 43.3\u00b0(0.5), 47.4\u00b0(0.13), 56.3\u00b0(0.2), 66.2\u00b0(0.28), 73.6\u00b0(0.19), 79.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173780", "output": "3.83 4.18 4.18\n120 90 90\nY 0.000 1.000 1.000\nCu 0.500 0.333 0.667\nGe 0.500 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2NiPd.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.1), 29.4\u00b0(0.19), 30.2\u00b0(0.34), 33.7\u00b0(0.09), 42.7\u00b0(1.0), 43.3\u00b0(0.49), 53.2\u00b0(0.14), 61.1\u00b0(0.08), 62.9\u00b0(0.16), 69.7\u00b0(0.07), 71.4\u00b0(0.05), 77.8\u00b0(0.15), 79.0\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187063", "output": "2.96 2.96 6.07\n90 90 90\nNi 0.500 0.500 0.000\nAl -0.000 -0.000 0.770\nAl 0.000 0.000 0.230\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm3Sm.\nThe XRD pattern shows main peaks at: 28.4\u00b0(0.25), 30.5\u00b0(0.26), 32.3\u00b0(1.0), 42.2\u00b0(0.17), 50.3\u00b0(0.21), 55.4\u00b0(0.23), 60.0\u00b0(0.25), 61.1\u00b0(0.17), 78.1\u00b0(0.09), 85.2\u00b0(0.09), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173636", "output": "7.26 7.26 5.85\n90 90 120\nPm 0.167 0.334 0.250\nPm 0.666 0.833 0.250\nPm 0.167 0.833 0.250\nPm 0.833 0.666 0.750\nPm 0.334 0.167 0.750\nPm 0.833 0.167 0.750\nSm 0.333 0.667 0.750\nSm 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSi2Rh2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.51), 31.7\u00b0(0.11), 35.5\u00b0(0.09), 36.7\u00b0(1.0), 45.4\u00b0(0.34), 49.2\u00b0(0.4), 59.7\u00b0(0.12), 66.1\u00b0(0.22), 78.1\u00b0(0.23), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190387", "output": "4.00 4.00 5.66\n110 110 90\nSc 0.000 0.000 0.000\nSi 0.619 0.619 0.238\nSi 0.381 0.381 0.762\nRh 0.750 0.250 0.500\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbFeB.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.05), 29.8\u00b0(0.35), 32.8\u00b0(0.29), 34.5\u00b0(0.14), 41.2\u00b0(1.0), 44.9\u00b0(0.52), 46.2\u00b0(0.58), 52.8\u00b0(0.07), 57.4\u00b0(0.15), 64.7\u00b0(0.12), 66.0\u00b0(0.08), 71.8\u00b0(0.33), 76.7\u00b0(0.22), 87.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90076", "output": "3.21 6.00 6.00\n119 90 90\nNb 0.500 0.588 0.000\nNb 0.500 0.412 0.412\nNb 0.500 1.000 0.588\nFe 0.000 0.238 0.000\nFe 0.000 0.762 0.762\nFe 0.000 1.000 0.238\nB 0.000 0.333 0.667\nB 0.000 0.667 0.333\nB 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2MnRh.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.17), 39.8\u00b0(1.0), 49.3\u00b0(0.05), 57.6\u00b0(0.18), 65.2\u00b0(0.07), 72.3\u00b0(0.35), 85.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38880", "output": "4.53 4.53 4.53\n60 60 59\nHf 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nMn 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIn2Sb.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.08), 30.1\u00b0(0.68), 32.3\u00b0(1.0), 43.0\u00b0(0.27), 48.1\u00b0(0.07), 54.8\u00b0(0.44), 59.0\u00b0(0.09), 62.5\u00b0(0.09), 67.7\u00b0(0.06), 70.9\u00b0(0.12), 72.1\u00b0(0.1), 87.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65522", "output": "4.20 4.20 7.36\n90 90 90\nBa 0.500 0.500 0.740\nIn 0.000 0.000 0.053\nIn 0.500 0.500 0.251\nSb 0.000 0.000 0.456"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Eu2PI.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.16), 26.0\u00b0(0.15), 29.5\u00b0(1.0), 31.9\u00b0(0.36), 36.2\u00b0(0.17), 37.7\u00b0(0.07), 40.9\u00b0(0.24), 43.6\u00b0(0.45), 53.5\u00b0(0.18), 55.1\u00b0(0.08), 57.9\u00b0(0.26), 59.6\u00b0(0.13), 61.3\u00b0(0.07), 71.4\u00b0(0.16), 80.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86855", "output": "7.83 7.83 7.83\n30 30 30\nEu 0.229 0.229 0.229\nEu 0.771 0.771 0.771\nP 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Ga7Pd.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.1), 32.8\u00b0(0.5), 33.9\u00b0(1.0), 41.9\u00b0(0.5), 45.3\u00b0(0.1), 47.8\u00b0(0.24), 54.2\u00b0(0.23), 54.9\u00b0(0.06), 60.7\u00b0(0.17), 65.4\u00b0(0.19), 70.7\u00b0(0.05), 71.4\u00b0(0.23), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102700", "output": "4.32 4.32 10.59\n90 90 90\nNd 0.500 0.000 0.753\nNd 0.000 0.500 0.247\nGa 0.000 0.500 0.871\nGa 0.500 0.000 0.362\nGa 0.500 0.000 0.129\nGa 0.000 0.500 0.638\nGa 0.000 0.000 0.500\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGe.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.18), 28.1\u00b0(1.0), 29.5\u00b0(0.19), 35.2\u00b0(0.55), 36.2\u00b0(0.19), 41.7\u00b0(0.19), 44.0\u00b0(0.08), 46.8\u00b0(0.1), 49.8\u00b0(0.13), 51.1\u00b0(0.17), 51.6\u00b0(0.13), 55.9\u00b0(0.14), 56.2\u00b0(0.15), 59.3\u00b0(0.14), 62.6\u00b0(0.13), 63.5\u00b0(0.09), 64.4\u00b0(0.08), 67.9\u00b0(0.07), 72.3\u00b0(0.13), 75.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19951", "output": "4.33 5.06 6.56\n112 90 90\nBa 0.250 0.862 0.723\nBa 0.750 0.138 0.277\nGe 0.250 0.566 0.131\nGe 0.750 0.434 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDyTi2O6.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.09), 19.9\u00b0(0.53), 20.4\u00b0(0.68), 26.1\u00b0(0.21), 32.5\u00b0(0.18), 33.2\u00b0(1.0), 33.8\u00b0(0.29), 34.6\u00b0(0.12), 36.7\u00b0(0.13), 39.5\u00b0(0.29), 41.5\u00b0(0.12), 44.0\u00b0(0.11), 47.6\u00b0(0.24), 47.9\u00b0(0.2), 49.1\u00b0(0.12), 54.1\u00b0(0.16), 59.0\u00b0(0.09), 60.1\u00b0(0.28), 65.1\u00b0(0.09), 69.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112662", "output": "5.30 5.52 7.60\n90 90 90\nNa 0.495 0.715 0.500\nNa 0.995 0.285 0.000\nDy 0.016 0.179 0.500\nDy 0.516 0.821 0.000\nTi 0.512 0.265 0.753\nTi 0.012 0.735 0.253\nTi 0.512 0.265 0.247\nTi 0.012 0.735 0.747\nO 0.690 0.556 0.198\nO 0.783 0.040 0.791\nO 0.690 0.556 0.802\nO 0.783 0.040 0.209\nO 0.283 0.960 0.291\nO 0.599 0.276 0.500\nO 0.420 0.227 0.000\nO 0.099 0.724 0.000\nO 0.190 0.444 0.302\nO 0.920 0.773 0.500\nO 0.190 0.444 0.698\nO 0.283 0.960 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TlAgF6.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.15), 19.7\u00b0(0.71), 28.0\u00b0(1.0), 39.9\u00b0(0.4), 44.9\u00b0(0.36), 49.5\u00b0(0.42), 57.8\u00b0(0.26), 65.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110359", "output": "6.38 6.38 6.38\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nTl 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.756 0.244 0.244\nF 0.244 0.244 0.756\nF 0.244 0.756 0.756\nF 0.244 0.756 0.244\nF 0.756 0.244 0.756\nF 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBO2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(1.0), 29.1\u00b0(0.28), 30.2\u00b0(0.48), 33.7\u00b0(0.86), 42.5\u00b0(0.47), 43.3\u00b0(0.31), 44.3\u00b0(0.12), 45.9\u00b0(0.28), 53.0\u00b0(0.22), 54.6\u00b0(0.23), 62.9\u00b0(0.1), 63.7\u00b0(0.17), 64.9\u00b0(0.11), 69.0\u00b0(0.1), 70.8\u00b0(0.1), 71.4\u00b0(0.09), 73.3\u00b0(0.19), 78.9\u00b0(0.15), 85.8\u00b0(0.08), 88.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115470", "output": "2.96 2.96 6.13\n90 90 90\nBi 0.000 0.000 0.369\nB 0.500 0.500 0.843\nO 0.000 0.000 0.739\nO 0.500 0.500 0.048"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSbP2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.41), 22.3\u00b0(0.28), 26.7\u00b0(0.68), 29.3\u00b0(0.42), 31.7\u00b0(1.0), 35.0\u00b0(0.2), 37.1\u00b0(0.26), 43.7\u00b0(0.53), 45.4\u00b0(0.31), 50.5\u00b0(0.16), 53.5\u00b0(0.2), 55.0\u00b0(0.28), 55.8\u00b0(0.12), 60.1\u00b0(0.14), 65.6\u00b0(0.16), 66.2\u00b0(0.1), 70.2\u00b0(0.16), 75.3\u00b0(0.15), 82.8\u00b0(0.2), 83.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182771", "output": "3.99 3.99 6.09\n90 90 90\nCa 0.500 0.500 0.520\nSb 0.000 0.000 0.937\nP -0.000 0.000 0.526\nP 0.500 0.500 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2InAu.\nThe XRD pattern shows main peaks at: 33.7\u00b0(1.0), 48.3\u00b0(0.19), 60.2\u00b0(0.41), 70.8\u00b0(0.12), 80.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157465", "output": "5.33 5.33 5.33\n60 60 60\nPm 0.000 0.000 0.000\nPm 0.500 0.500 0.500\nIn 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2O3.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.72), 33.7\u00b0(0.96), 36.4\u00b0(1.0), 39.7\u00b0(0.08), 41.6\u00b0(0.27), 50.4\u00b0(0.4), 55.0\u00b0(0.96), 63.7\u00b0(0.32), 65.5\u00b0(0.42), 72.9\u00b0(0.17), 77.3\u00b0(0.1), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106872", "output": "4.94 4.94 5.36\n62 89 59\nMn 0.653 0.693 0.960\nMn 0.347 0.307 0.040\nMn 0.153 0.693 0.460\nMn 0.847 0.307 0.540\nO 0.561 0.500 0.750\nO 0.750 0.811 0.250\nO 0.060 0.190 0.250\nO 0.940 0.810 0.750\nO 0.250 0.189 0.750\nO 0.439 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HNF2.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.14), 21.6\u00b0(0.18), 26.1\u00b0(0.26), 26.8\u00b0(0.65), 30.5\u00b0(0.56), 31.6\u00b0(1.0), 35.2\u00b0(0.45), 40.6\u00b0(0.41), 41.4\u00b0(0.17), 53.4\u00b0(0.06), 55.6\u00b0(0.06), 56.2\u00b0(0.1), 58.6\u00b0(0.07), 59.2\u00b0(0.05), 62.4\u00b0(0.08), 66.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153909", "output": "5.16 5.67 6.84\n90 90 90\nH 0.262 0.903 0.218\nH 0.738 0.403 0.782\nH 0.738 0.903 0.718\nH 0.262 0.403 0.282\nN 0.285 0.733 0.158\nN 0.715 0.233 0.842\nN 0.715 0.733 0.658\nN 0.285 0.233 0.342\nF 0.545 0.753 0.086\nF 0.455 0.253 0.914\nF 0.455 0.753 0.586\nF 0.545 0.253 0.414\nF 0.130 0.755 0.986\nF 0.870 0.255 0.014\nF 0.870 0.755 0.486\nF 0.130 0.255 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SrBe.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.14), 19.1\u00b0(0.46), 24.6\u00b0(0.57), 27.1\u00b0(0.07), 31.3\u00b0(1.0), 36.7\u00b0(0.21), 38.7\u00b0(0.24), 41.8\u00b0(0.06), 43.4\u00b0(0.12), 46.3\u00b0(0.19), 50.4\u00b0(0.24), 51.5\u00b0(0.07), 54.4\u00b0(0.13), 55.4\u00b0(0.17), 65.4\u00b0(0.26), 66.2\u00b0(0.07), 75.4\u00b0(0.05), 78.1\u00b0(0.06), 82.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74739", "output": "4.66 4.66 5.75\n90 90 90\nNa 0.000 0.500 0.000\nNa 0.500 0.000 0.000\nSr 0.500 0.500 0.500\nBe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrYAl6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.2), 25.0\u00b0(0.83), 27.6\u00b0(0.39), 32.0\u00b0(0.26), 37.6\u00b0(1.0), 39.0\u00b0(0.22), 42.7\u00b0(0.15), 47.2\u00b0(0.17), 48.5\u00b0(0.15), 51.3\u00b0(0.15), 57.0\u00b0(0.16), 59.2\u00b0(0.11), 62.6\u00b0(0.06), 63.2\u00b0(0.15), 69.7\u00b0(0.16), 70.2\u00b0(0.12), 71.2\u00b0(0.18), 77.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113778", "output": "6.47 6.47 4.62\n90 90 120\nPr 0.667 0.333 0.000\nY 0.333 0.667 0.500\nAl 0.283 0.142 0.500\nAl 0.858 0.142 0.500\nAl 0.858 0.717 0.500\nAl 0.710 0.855 0.000\nAl 0.145 0.855 0.000\nAl 0.145 0.290 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3B.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.27), 34.1\u00b0(0.23), 42.1\u00b0(1.0), 49.0\u00b0(0.47), 55.2\u00b0(0.11), 61.0\u00b0(0.08), 71.8\u00b0(0.28), 86.8\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79364", "output": "3.72 3.72 3.72\n90 90 90\nZn 0.000 0.500 0.500\nZn 0.500 0.000 0.500\nZn 0.500 0.500 0.000\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVC2O6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.56), 23.0\u00b0(0.68), 31.8\u00b0(1.0), 33.8\u00b0(0.14), 36.1\u00b0(0.09), 39.1\u00b0(0.41), 42.8\u00b0(0.18), 47.0\u00b0(0.13), 51.3\u00b0(0.22), 52.6\u00b0(0.49), 54.3\u00b0(0.08), 70.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47967", "output": "4.61 5.94 4.61\n112 60 112\nLi 0.500 0.500 0.500\nV 0.000 0.000 0.000\nC 0.254 0.762 0.254\nC 0.746 0.238 0.746\nO 0.014 0.240 0.772\nO 0.546 0.760 0.228\nO 0.228 0.760 0.986\nO 0.454 0.240 0.014\nO 0.986 0.760 0.546\nO 0.772 0.240 0.454"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaZn2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.38), 21.8\u00b0(0.1), 26.7\u00b0(0.28), 29.4\u00b0(0.56), 31.0\u00b0(0.44), 32.9\u00b0(0.72), 36.1\u00b0(0.44), 36.9\u00b0(1.0), 39.6\u00b0(0.36), 41.4\u00b0(0.13), 47.0\u00b0(0.14), 51.2\u00b0(0.23), 53.9\u00b0(0.24), 54.7\u00b0(0.26), 60.0\u00b0(0.1), 62.4\u00b0(0.11), 63.1\u00b0(0.12), 68.3\u00b0(0.2), 70.1\u00b0(0.13), 74.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99929", "output": "4.55 6.17 8.15\n90 90 90\nSr 0.500 0.373 0.323\nSr 0.500 0.627 0.823\nCa 0.000 0.126 0.681\nCa 0.000 0.874 0.181\nZn 0.000 0.652 0.528\nZn 0.000 0.348 0.028\nZn 0.500 0.874 0.468\nZn 0.500 0.126 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2SbO2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(1.0), 33.1\u00b0(0.36), 41.1\u00b0(0.1), 47.5\u00b0(0.17), 53.7\u00b0(0.22), 57.8\u00b0(0.34), 64.6\u00b0(0.11), 68.6\u00b0(0.1), 69.5\u00b0(0.05), 78.0\u00b0(0.07), 79.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169044", "output": "3.83 3.83 7.13\n74 74 90\nHo 0.335 0.350 0.331\nHo 0.665 0.680 0.669\nSb 0.000 0.015 -0.000\nO 0.750 0.265 0.500\nO 0.250 0.765 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2ReF6.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.32), 18.8\u00b0(0.15), 25.4\u00b0(1.0), 29.6\u00b0(0.62), 35.3\u00b0(0.14), 39.4\u00b0(0.57), 42.0\u00b0(0.28), 50.0\u00b0(0.31), 52.2\u00b0(0.24), 61.2\u00b0(0.25), 67.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99871", "output": "6.04 6.04 4.72\n90 90 120\nRb 0.333 0.667 0.292\nRb 0.667 0.333 0.708\nRe 0.000 0.000 0.000\nF 0.840 0.160 0.227\nF 0.160 0.840 0.773\nF 0.840 0.679 0.227\nF 0.160 0.321 0.773\nF 0.321 0.160 0.227\nF 0.679 0.840 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2PO4.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.18), 21.7\u00b0(0.75), 22.9\u00b0(0.12), 34.7\u00b0(1.0), 35.6\u00b0(0.73), 37.7\u00b0(0.44), 38.6\u00b0(0.18), 41.4\u00b0(0.13), 46.5\u00b0(0.11), 47.9\u00b0(0.17), 51.2\u00b0(0.1), 55.7\u00b0(0.16), 56.6\u00b0(0.15), 57.4\u00b0(0.12), 58.6\u00b0(0.17), 59.1\u00b0(0.12), 60.6\u00b0(0.17), 66.7\u00b0(0.1), 68.4\u00b0(0.1), 72.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50751", "output": "4.67 5.30 4.37\n66 87 115\nLi 0.252 0.504 0.248\nCu 0.736 0.473 0.764\nCu 0.547 0.094 0.453\nP -0.011 -0.021 0.011\nO 0.924 0.202 0.120\nO 0.278 0.202 0.678\nO 0.680 0.774 0.931\nO 0.094 0.774 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3HgRh2.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.16), 18.6\u00b0(0.07), 27.6\u00b0(0.67), 28.1\u00b0(0.32), 29.1\u00b0(0.09), 33.5\u00b0(0.12), 39.4\u00b0(0.58), 39.7\u00b0(1.0), 49.1\u00b0(0.27), 56.9\u00b0(0.19), 64.4\u00b0(0.14), 71.7\u00b0(0.35), 84.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189863", "output": "3.24 3.24 9.54\n90 90 90\nMg 0.000 -0.000 -0.000\nMg 0.000 -0.000 0.698\nMg -0.000 0.000 0.302\nHg 0.500 0.500 0.500\nRh 0.500 0.500 0.841\nRh 0.500 0.500 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Zn2In.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.39), 31.2\u00b0(0.67), 31.7\u00b0(0.92), 34.8\u00b0(1.0), 44.5\u00b0(0.8), 47.5\u00b0(0.09), 55.9\u00b0(0.37), 59.5\u00b0(0.07), 63.1\u00b0(0.06), 64.9\u00b0(0.49), 74.0\u00b0(0.11), 76.0\u00b0(0.19), 80.6\u00b0(0.11), 82.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155765", "output": "4.05 4.05 6.55\n108 108 90\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nZn 0.605 0.605 0.211\nZn 0.395 0.395 0.789\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyMg2Ti3S8.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.94), 16.9\u00b0(0.23), 24.3\u00b0(0.25), 27.6\u00b0(0.36), 28.2\u00b0(0.77), 34.1\u00b0(1.0), 44.8\u00b0(0.22), 45.2\u00b0(0.12), 48.2\u00b0(0.44), 49.8\u00b0(0.44), 61.7\u00b0(0.16), 71.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113136", "output": "7.55 7.55 7.55\n58 58 58\nDy 0.500 0.500 0.500\nMg 0.872 0.872 0.872\nMg 0.128 0.128 0.128\nTi 0.500 0.500 1.000\nTi 1.000 0.500 0.500\nTi 0.500 1.000 0.500\nS 0.741 0.741 0.741\nS 0.246 0.246 0.728\nS 0.246 0.728 0.246\nS 0.728 0.246 0.246\nS 0.754 0.272 0.754\nS 0.272 0.754 0.754\nS 0.259 0.259 0.259\nS 0.754 0.754 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrVSb3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.1), 26.8\u00b0(0.11), 28.7\u00b0(0.24), 29.5\u00b0(0.15), 30.2\u00b0(0.15), 31.3\u00b0(0.64), 31.9\u00b0(0.09), 32.5\u00b0(0.44), 33.9\u00b0(1.0), 34.8\u00b0(0.19), 35.9\u00b0(0.21), 38.7\u00b0(0.09), 41.2\u00b0(0.56), 47.6\u00b0(0.13), 49.9\u00b0(0.1), 54.3\u00b0(0.11), 55.2\u00b0(0.21), 61.2\u00b0(0.12), 68.3\u00b0(0.21), 70.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116596", "output": "6.06 6.33 13.28\n90 90 90\nPr 0.250 0.503 0.310\nPr 0.750 0.497 0.690\nPr 0.250 0.003 0.690\nPr 0.750 0.997 0.310\nV 0.000 0.750 0.907\nV 0.000 0.250 0.093\nV 0.500 0.250 0.093\nV 0.500 0.750 0.907\nSb 0.750 -0.002 0.781\nSb 0.250 0.002 0.219\nSb 0.750 0.898 0.065\nSb 0.250 0.102 0.935\nSb 0.750 0.398 0.935\nSb 0.000 0.250 0.499\nSb 0.500 0.750 0.501\nSb 0.500 0.250 0.499\nSb 0.250 0.502 0.781\nSb 0.000 0.750 0.501\nSb 0.250 0.602 0.065\nSb 0.750 0.498 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbO2.\nThe XRD pattern shows main peaks at: 14.6\u00b0(1.0), 18.5\u00b0(0.37), 25.2\u00b0(0.32), 29.2\u00b0(0.2), 31.2\u00b0(0.28), 32.2\u00b0(0.57), 33.3\u00b0(0.2), 37.6\u00b0(0.23), 44.8\u00b0(0.05), 47.6\u00b0(0.25), 51.7\u00b0(0.18), 56.6\u00b0(0.19), 60.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10636", "output": "7.13 6.50 6.50\n60 62 62\nSb 0.291 0.236 0.236\nSb 0.633 0.109 0.629\nSb 0.633 0.629 0.109\nSb 0.633 0.629 0.629\nO 0.447 0.351 0.351\nO 0.447 0.351 0.851\nO 0.447 0.851 0.351\nO 0.779 0.407 0.407\nO 0.437 0.854 0.854\nO 0.795 0.434 0.886\nO 0.795 0.886 0.434\nO 0.795 0.886 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBeBr2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.09), 24.5\u00b0(0.18), 26.9\u00b0(0.32), 31.2\u00b0(0.05), 36.7\u00b0(1.0), 38.4\u00b0(0.44), 46.1\u00b0(0.15), 50.3\u00b0(0.12), 55.4\u00b0(0.15), 58.0\u00b0(0.07), 61.5\u00b0(0.06), 62.6\u00b0(0.06), 65.0\u00b0(0.18), 68.3\u00b0(0.3), 78.1\u00b0(0.11), 84.4\u00b0(0.05), 85.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74546", "output": "4.69 4.69 3.63\n90 90 90\nSc 0.500 0.500 0.500\nBe 0.000 0.000 0.500\nBr 0.500 0.000 0.000\nBr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCl2O.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.77), 26.2\u00b0(0.84), 27.2\u00b0(0.07), 35.0\u00b0(1.0), 36.5\u00b0(0.05), 39.8\u00b0(0.2), 46.8\u00b0(0.14), 47.3\u00b0(0.16), 48.4\u00b0(0.41), 51.4\u00b0(0.14), 53.8\u00b0(0.14), 60.8\u00b0(0.13), 61.5\u00b0(0.1), 63.8\u00b0(0.27), 72.4\u00b0(0.08), 74.0\u00b0(0.06), 77.6\u00b0(0.08), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183893", "output": "6.32 6.32 6.32\n148 147 45\nCr 0.000 0.000 0.000\nCl 0.141 0.641 0.500\nCl 0.859 0.359 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be4SiIr.\nThe XRD pattern shows main peaks at: 25.2\u00b0(1.0), 29.2\u00b0(0.39), 41.7\u00b0(0.56), 49.4\u00b0(0.58), 51.7\u00b0(0.12), 60.5\u00b0(0.08), 66.6\u00b0(0.17), 68.5\u00b0(0.14), 76.2\u00b0(0.16), 81.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188592", "output": "4.33 4.33 4.33\n59 60 60\nBe 0.624 0.128 0.624\nBe 0.128 0.624 0.624\nBe 0.624 0.624 0.624\nBe 0.624 0.624 0.128\nIr 0.250 0.250 0.250\nSi -0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErRh.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.06), 37.6\u00b0(1.0), 54.3\u00b0(0.17), 67.9\u00b0(0.36), 80.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14526", "output": "3.38 3.38 3.38\n90 90 90\nEr 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAs.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.15), 28.9\u00b0(1.0), 41.3\u00b0(0.78), 51.1\u00b0(0.26), 59.8\u00b0(0.13), 67.7\u00b0(0.35), 75.2\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18944", "output": "4.37 4.37 4.37\n60 60 60\nLa 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Ni4B4C3.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.07), 27.0\u00b0(0.54), 35.2\u00b0(1.0), 36.2\u00b0(0.15), 38.3\u00b0(0.96), 41.6\u00b0(0.7), 51.1\u00b0(0.46), 63.6\u00b0(0.21), 75.1\u00b0(0.15), 85.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86651", "output": "3.58 3.58 12.97\n97 97 90\nY 0.701 0.701 0.402\nY 0.299 0.299 0.598\nY 0.000 0.000 0.000\nNi 0.899 0.399 0.799\nNi 0.101 0.601 0.201\nNi 0.601 0.101 0.201\nNi 0.399 0.899 0.799\nB 0.855 0.855 0.710\nB 0.559 0.559 0.117\nB 0.145 0.145 0.290\nB 0.441 0.441 0.883\nC 0.797 0.797 0.593\nC 0.203 0.203 0.407\nC 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiSb2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.22), 21.4\u00b0(0.17), 24.7\u00b0(0.28), 30.5\u00b0(0.58), 32.9\u00b0(1.0), 39.6\u00b0(0.07), 43.6\u00b0(0.24), 49.0\u00b0(0.06), 50.7\u00b0(0.09), 55.7\u00b0(0.41), 60.1\u00b0(0.16), 63.4\u00b0(0.08), 68.9\u00b0(0.11), 71.9\u00b0(0.1), 73.2\u00b0(0.1), 85.2\u00b0(0.06), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179134", "output": "4.15 4.15 7.23\n90 90 90\nBa 0.500 0.500 0.773\nLi 0.000 0.000 0.409\nSb 0.000 -0.000 0.040\nSb 0.500 0.500 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCr2Cd.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.19), 29.4\u00b0(0.34), 30.4\u00b0(0.35), 33.9\u00b0(0.46), 42.8\u00b0(1.0), 43.6\u00b0(0.57), 44.7\u00b0(0.07), 53.4\u00b0(0.23), 63.3\u00b0(0.17), 64.2\u00b0(0.09), 69.7\u00b0(0.17), 71.3\u00b0(0.09), 71.9\u00b0(0.06), 73.8\u00b0(0.09), 77.9\u00b0(0.08), 79.5\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74092", "output": "2.94 2.94 6.08\n90 90 90\nBe 0.000 0.000 0.460\nCr 0.000 0.000 0.068\nCr 0.500 0.500 0.241\nCd 0.500 0.500 0.731"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCu4O8.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.14), 17.1\u00b0(1.0), 17.7\u00b0(0.17), 24.1\u00b0(0.08), 25.1\u00b0(0.08), 33.4\u00b0(0.33), 34.6\u00b0(0.18), 35.8\u00b0(0.28), 39.2\u00b0(0.25), 46.0\u00b0(0.07), 49.3\u00b0(0.36), 51.5\u00b0(0.12), 52.0\u00b0(0.18), 61.2\u00b0(0.13), 62.4\u00b0(0.07), 66.0\u00b0(0.06), 69.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44663", "output": "6.10 6.10 7.65\n67 42 55\nCo 0.500 0.500 -0.000\nCu 0.000 0.500 0.500\nCu 0.000 0.000 0.000\nCu 0.500 0.000 -0.000\nCu 0.000 0.500 0.000\nO 0.485 0.332 0.847\nO 0.996 0.320 0.767\nO 0.553 0.762 0.767\nO 0.972 0.832 0.860\nO 0.028 0.168 0.140\nO 0.447 0.238 0.233\nO 0.004 0.680 0.233\nO 0.515 0.668 0.153"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuH3O3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.89), 28.1\u00b0(0.65), 29.5\u00b0(1.0), 32.6\u00b0(0.17), 41.2\u00b0(0.66), 43.6\u00b0(0.11), 49.8\u00b0(0.25), 50.7\u00b0(0.6), 58.2\u00b0(0.11), 58.6\u00b0(0.18), 66.6\u00b0(0.11), 73.5\u00b0(0.15), 80.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85500", "output": "6.34 6.34 3.63\n90 90 120\nEu 0.333 0.667 0.250\nEu 0.667 0.333 0.750\nH 0.862 0.727 0.250\nH 0.864 0.137 0.250\nH 0.273 0.136 0.250\nH 0.138 0.273 0.750\nH 0.136 0.863 0.750\nH 0.727 0.864 0.750\nO 0.917 0.608 0.250\nO 0.690 0.083 0.250\nO 0.392 0.310 0.250\nO 0.083 0.392 0.750\nO 0.310 0.917 0.750\nO 0.608 0.690 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZrZnCu.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.22), 28.9\u00b0(0.18), 41.3\u00b0(1.0), 51.1\u00b0(0.05), 59.8\u00b0(0.17), 75.2\u00b0(0.33), 89.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187416", "output": "4.38 4.38 4.38\n60 60 60\nZn 0.000 -0.000 -0.000\nCu 0.250 0.250 0.250\nZr 0.500 0.500 0.500\nLi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAu.\nThe XRD pattern shows main peaks at: 35.6\u00b0(1.0), 51.3\u00b0(0.2), 64.0\u00b0(0.39), 75.5\u00b0(0.13), 86.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16444", "output": "3.56 3.56 3.56\n90 90 90\nHo 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMo3.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.05), 40.5\u00b0(1.0), 58.6\u00b0(0.16), 73.6\u00b0(0.34), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189539", "output": "4.46 4.46 4.46\n60 60 60\nMo 0.000 0.000 0.000\nMo 0.500 0.500 0.500\nMo 0.250 0.250 0.250\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb4SeBr6.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.66), 21.6\u00b0(0.49), 22.2\u00b0(0.59), 24.7\u00b0(0.27), 25.1\u00b0(0.5), 27.5\u00b0(0.22), 31.4\u00b0(1.0), 32.0\u00b0(0.72), 33.9\u00b0(0.58), 35.3\u00b0(0.37), 36.2\u00b0(0.61), 37.6\u00b0(0.36), 39.3\u00b0(0.25), 41.2\u00b0(0.83), 41.8\u00b0(0.38), 46.5\u00b0(0.18), 47.6\u00b0(0.18), 56.0\u00b0(0.28), 57.0\u00b0(0.21), 58.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167005", "output": "4.38 9.86 9.43\n62 76 77\nPb -0.009 0.010 0.005\nPb 0.230 0.547 0.989\nPb 0.501 0.530 0.466\nPb 0.739 0.019 0.500\nSe 0.027 0.691 0.252\nBr 0.363 0.091 0.180\nBr 0.636 0.844 0.880\nBr 0.108 0.184 0.598\nBr 0.875 0.423 0.823\nBr 0.314 0.770 0.599\nBr 0.694 0.372 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoGe.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.11), 28.9\u00b0(0.19), 37.8\u00b0(0.61), 41.6\u00b0(1.0), 44.9\u00b0(0.37), 48.7\u00b0(0.31), 51.4\u00b0(0.6), 60.0\u00b0(0.08), 68.4\u00b0(0.19), 73.5\u00b0(0.15), 82.9\u00b0(0.28), 86.1\u00b0(0.11), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150197", "output": "6.17 6.17 3.74\n90 90 120\nTi -0.000 0.430 0.500\nTi 0.570 0.570 0.500\nTi 0.430 0.000 0.500\nCo 0.000 0.757 0.000\nCo 0.243 0.243 0.000\nCo 0.757 0.000 0.000\nGe 0.667 0.333 0.000\nGe 0.333 0.667 0.000\nGe -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbMn4Al8.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.55), 20.6\u00b0(0.45), 28.8\u00b0(0.47), 29.1\u00b0(0.63), 32.3\u00b0(0.3), 35.7\u00b0(0.52), 39.3\u00b0(0.1), 41.3\u00b0(0.96), 42.0\u00b0(1.0), 43.8\u00b0(0.1), 47.0\u00b0(0.16), 49.4\u00b0(0.19), 55.6\u00b0(0.17), 58.2\u00b0(0.09), 59.6\u00b0(0.16), 60.3\u00b0(0.32), 67.6\u00b0(0.19), 68.9\u00b0(0.18), 75.1\u00b0(0.19), 75.6\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153134", "output": "6.68 6.68 6.68\n97 97 136\nTb 0.000 0.000 0.000\nMn 0.500 0.000 0.000\nMn -0.000 0.500 -0.000\nMn 0.500 0.500 0.500\nMn 0.000 -0.000 0.500\nAl 0.000 0.341 0.341\nAl 0.000 0.659 0.659\nAl 0.659 0.000 0.659\nAl 0.341 0.000 0.341\nAl 0.500 0.281 0.781\nAl 0.500 0.719 0.219\nAl 0.719 0.500 0.219\nAl 0.281 0.500 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTe.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 39.4\u00b0(0.76), 48.7\u00b0(0.31), 56.9\u00b0(0.14), 64.3\u00b0(0.38), 71.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1085", "output": "4.58 4.58 4.58\n60 60 60\nLa 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmAl3.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.22), 25.0\u00b0(0.94), 27.5\u00b0(0.48), 31.9\u00b0(0.24), 37.5\u00b0(1.0), 39.0\u00b0(0.2), 42.6\u00b0(0.14), 47.1\u00b0(0.24), 48.4\u00b0(0.21), 51.2\u00b0(0.12), 56.8\u00b0(0.17), 59.1\u00b0(0.1), 63.0\u00b0(0.19), 69.7\u00b0(0.16), 70.0\u00b0(0.12), 71.1\u00b0(0.16), 76.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40890", "output": "6.49 6.49 4.61\n90 90 120\nPm 0.667 0.333 0.750\nPm 0.333 0.667 0.250\nAl 0.857 0.143 0.250\nAl 0.857 0.714 0.250\nAl 0.286 0.143 0.250\nAl 0.143 0.857 0.750\nAl 0.143 0.286 0.750\nAl 0.714 0.857 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSBr.\nThe XRD pattern shows main peaks at: 9.8\u00b0(0.45), 19.6\u00b0(0.13), 29.6\u00b0(1.0), 31.2\u00b0(0.14), 35.7\u00b0(0.13), 42.3\u00b0(0.77), 43.5\u00b0(0.06), 47.0\u00b0(0.06), 50.3\u00b0(0.08), 52.4\u00b0(0.25), 59.4\u00b0(0.09), 61.4\u00b0(0.08), 69.6\u00b0(0.21), 77.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138337", "output": "3.02 3.02 9.07\n90 90 90\nSb 0.000 0.000 0.634\nS 0.000 0.000 0.356\nBr 0.000 0.000 -0.021"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BCl3.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.17), 19.3\u00b0(0.17), 24.7\u00b0(0.14), 25.2\u00b0(0.11), 27.3\u00b0(1.0), 31.0\u00b0(0.49), 31.4\u00b0(0.54), 31.7\u00b0(0.52), 34.9\u00b0(0.75), 35.9\u00b0(0.34), 47.6\u00b0(0.18), 48.8\u00b0(0.13), 52.7\u00b0(0.09), 54.0\u00b0(0.09), 55.4\u00b0(0.07), 56.2\u00b0(0.1), 57.0\u00b0(0.07), 60.2\u00b0(0.07), 60.7\u00b0(0.1), 62.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133758", "output": "6.04 3.85 6.22\n67 98 58\nB 0.523 0.402 0.414\nCl 0.224 0.431 0.414\nCl 0.823 0.079 0.711\nCl 0.523 0.688 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaPRu.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.27), 28.1\u00b0(0.15), 30.4\u00b0(0.07), 37.4\u00b0(1.0), 39.3\u00b0(0.72), 40.1\u00b0(0.41), 44.7\u00b0(0.33), 47.1\u00b0(0.08), 48.6\u00b0(0.28), 50.0\u00b0(0.09), 58.6\u00b0(0.07), 63.2\u00b0(0.07), 64.8\u00b0(0.2), 65.2\u00b0(0.11), 68.2\u00b0(0.12), 69.8\u00b0(0.09), 73.5\u00b0(0.21), 81.2\u00b0(0.08), 83.3\u00b0(0.09), 84.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151798", "output": "3.74 6.34 7.22\n90 90 90\nTa 0.250 0.025 0.828\nTa 0.750 0.475 0.328\nTa 0.750 0.975 0.172\nTa 0.250 0.525 0.672\nP 0.250 0.766 0.375\nP 0.750 0.734 0.875\nP 0.750 0.234 0.625\nP 0.250 0.266 0.125\nRu 0.250 0.146 0.437\nRu 0.750 0.354 0.937\nRu 0.750 0.854 0.563\nRu 0.250 0.646 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeHg.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.09), 23.3\u00b0(0.44), 31.1\u00b0(1.0), 40.9\u00b0(0.32), 41.4\u00b0(0.1), 46.1\u00b0(0.08), 48.0\u00b0(0.14), 52.3\u00b0(0.23), 59.6\u00b0(0.21), 64.9\u00b0(0.05), 68.4\u00b0(0.2), 69.1\u00b0(0.1), 74.5\u00b0(0.06), 79.6\u00b0(0.06), 83.5\u00b0(0.06), 89.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69818", "output": "4.41 4.41 4.36\n90 90 120\nSr 0.333 0.667 0.333\nBe 0.000 0.000 0.833\nHg 0.667 0.333 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiEr2Al.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.87), 35.4\u00b0(1.0), 43.7\u00b0(0.26), 50.9\u00b0(0.18), 57.4\u00b0(0.35), 63.5\u00b0(0.38), 74.8\u00b0(0.11), 80.2\u00b0(0.15), 85.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41898", "output": "5.08 5.08 5.08\n60 60 59\nLi 0.750 0.750 0.750\nEr 0.500 0.500 0.500\nEr 0.000 1.000 0.000\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3B.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.14), 33.4\u00b0(0.12), 41.2\u00b0(1.0), 47.9\u00b0(0.48), 54.0\u00b0(0.07), 70.1\u00b0(0.31), 84.7\u00b0(0.33), 89.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125290", "output": "3.80 3.80 3.80\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMnRh2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.18), 40.4\u00b0(1.0), 47.8\u00b0(0.1), 58.5\u00b0(0.18), 73.5\u00b0(0.32), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41293", "output": "4.46 4.46 4.46\n59 60 59\nHf 0.250 0.250 0.250\nMn 0.750 0.750 0.750\nRh 0.000 1.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoF5.\nThe XRD pattern shows main peaks at: 19.9\u00b0(1.0), 22.3\u00b0(0.87), 26.4\u00b0(0.49), 31.7\u00b0(0.47), 36.3\u00b0(0.09), 40.4\u00b0(0.37), 49.0\u00b0(0.55), 50.1\u00b0(0.19), 52.2\u00b0(0.15), 54.4\u00b0(0.12), 55.4\u00b0(0.21), 57.5\u00b0(0.26), 62.3\u00b0(0.06), 66.2\u00b0(0.12), 68.3\u00b0(0.06), 72.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30639", "output": "3.64 5.31 5.31\n49 69 69\nMo 0.000 0.000 0.000\nF 0.500 0.769 0.231\nF 0.500 0.231 0.769\nF 0.792 0.208 0.208\nF 0.208 0.792 0.792\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4InSbO8.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.09), 29.1\u00b0(1.0), 30.0\u00b0(0.6), 39.9\u00b0(0.1), 40.4\u00b0(0.19), 42.9\u00b0(0.33), 51.1\u00b0(0.18), 52.7\u00b0(0.37), 60.4\u00b0(0.15), 62.3\u00b0(0.08), 70.2\u00b0(0.09), 70.7\u00b0(0.09), 72.0\u00b0(0.05), 84.7\u00b0(0.07), 85.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145441", "output": "7.33 7.33 5.97\n90 90 132\nBa 0.354 0.646 0.000\nBa 0.854 0.146 0.500\nBa 0.146 0.854 0.500\nBa 0.646 0.354 0.000\nIn 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nO 0.260 0.260 0.737\nO 0.740 0.740 0.263\nO 0.740 0.740 0.737\nO 0.260 0.260 0.263\nO 0.160 0.840 0.000\nO 0.653 0.347 0.500\nO 0.347 0.653 0.500\nO 0.840 0.160 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuPaOs2.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 53.7\u00b0(0.2), 67.2\u00b0(0.4), 79.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41685", "output": "4.83 4.83 4.83\n60 60 60\nLu 0.250 0.250 0.250\nPa 0.750 0.750 0.750\nOs 0.000 0.000 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2PdO2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.24), 24.9\u00b0(0.1), 35.9\u00b0(0.71), 37.1\u00b0(0.77), 39.7\u00b0(1.0), 41.5\u00b0(0.17), 47.5\u00b0(0.32), 52.0\u00b0(0.1), 54.9\u00b0(0.11), 55.8\u00b0(0.12), 58.9\u00b0(0.15), 63.6\u00b0(0.4), 68.9\u00b0(0.17), 71.0\u00b0(0.21), 75.5\u00b0(0.08), 76.2\u00b0(0.09), 78.9\u00b0(0.12), 80.7\u00b0(0.07), 81.4\u00b0(0.08), 88.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186355", "output": "5.53 5.53 5.53\n147 139 53\nCu 0.356 0.356 0.000\nCu 0.644 0.644 0.000\nPd 0.000 0.000 0.000\nO 0.144 0.644 0.500\nO 0.856 0.356 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2BiSbTe4.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.05), 27.3\u00b0(1.0), 38.1\u00b0(0.41), 39.8\u00b0(0.39), 46.0\u00b0(0.08), 48.9\u00b0(0.22), 56.2\u00b0(0.13), 62.4\u00b0(0.18), 64.8\u00b0(0.18), 71.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103404", "output": "4.53 7.85 8.31\n71 90 90\nTl 0.000 0.500 0.500\nTl 0.500 0.000 0.500\nBi 0.000 0.000 0.000\nSb 0.500 0.500 0.000\nTe 0.500 0.754 0.224\nTe 0.000 0.264 0.222\nTe 0.500 0.246 0.776\nTe 0.000 0.736 0.778"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VGaNi6.\nThe XRD pattern shows main peaks at: 44.2\u00b0(1.0), 51.4\u00b0(0.36), 75.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111330", "output": "3.55 3.55 7.09\n90 90 90\nV 0.000 0.000 0.500\nGa 0.000 0.000 0.000\nNi 0.500 0.500 0.000\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.257\nNi 0.500 0.000 0.743\nNi 0.000 0.500 0.257\nNi 0.000 0.500 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZn2Cr.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.31), 23.2\u00b0(0.07), 35.1\u00b0(0.18), 35.7\u00b0(0.05), 37.6\u00b0(0.3), 43.0\u00b0(1.0), 47.4\u00b0(0.13), 51.4\u00b0(0.29), 63.7\u00b0(0.12), 72.0\u00b0(0.11), 72.4\u00b0(0.15), 75.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70980", "output": "2.52 2.52 7.68\n90 90 90\nBe 0.000 0.000 0.509\nZn 0.000 0.000 0.988\nZn 0.500 0.500 0.277\nCr 0.500 0.500 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6NiW.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.89), 17.5\u00b0(0.49), 18.7\u00b0(0.6), 25.1\u00b0(0.54), 25.7\u00b0(0.4), 31.1\u00b0(0.17), 33.6\u00b0(0.18), 35.4\u00b0(0.52), 36.5\u00b0(0.23), 37.9\u00b0(0.44), 38.7\u00b0(0.75), 40.3\u00b0(1.0), 41.6\u00b0(0.17), 50.4\u00b0(0.21), 52.8\u00b0(0.31), 61.2\u00b0(0.18), 64.7\u00b0(0.15), 70.1\u00b0(0.21), 74.3\u00b0(0.21), 78.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94091", "output": "6.07 5.76 4.75\n90 90 118\nMg 0.648 0.325 0.250\nMg 0.648 0.823 0.250\nMg 0.331 0.160 0.750\nMg 0.331 0.671 0.750\nMg 0.877 0.188 0.750\nMg 0.854 0.677 0.750\nNi 0.166 0.333 0.250\nW 0.145 0.822 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2HgGeSe4.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.11), 22.2\u00b0(0.07), 27.1\u00b0(1.0), 28.1\u00b0(0.08), 35.3\u00b0(0.1), 36.3\u00b0(0.08), 38.6\u00b0(0.07), 44.9\u00b0(0.45), 53.0\u00b0(0.13), 53.6\u00b0(0.28), 65.9\u00b0(0.08), 72.2\u00b0(0.1), 83.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155452", "output": "7.00 7.00 5.67\n66 66 47\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nHg 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nSe 0.410 0.882 0.118\nSe 0.590 0.118 0.410\nSe 0.882 0.410 0.590\nSe 0.118 0.590 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeNi3.\nThe XRD pattern shows main peaks at: 41.6\u00b0(0.25), 44.7\u00b0(0.26), 47.5\u00b0(1.0), 62.7\u00b0(0.13), 75.9\u00b0(0.14), 84.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91701", "output": "4.06 4.35 5.01\n90 90 90\nFe 0.500 0.334 0.500\nFe 0.000 0.666 0.000\nNi 0.000 0.669 0.500\nNi 0.500 0.331 0.000\nNi 0.500 0.833 0.749\nNi 0.000 0.167 0.249\nNi 0.000 0.167 0.751\nNi 0.500 0.833 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoHg4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.38), 29.3\u00b0(0.1), 34.5\u00b0(1.0), 36.1\u00b0(0.66), 41.9\u00b0(0.18), 45.9\u00b0(0.12), 55.4\u00b0(0.35), 60.8\u00b0(0.34), 63.9\u00b0(0.09), 71.8\u00b0(0.12), 72.8\u00b0(0.26), 79.4\u00b0(0.05), 86.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69088", "output": "6.09 6.09 6.09\n60 60 60\nBa 0.250 0.250 0.250\nCo 0.000 0.000 0.000\nHg 0.122 0.626 0.626\nHg 0.626 0.626 0.626\nHg 0.626 0.122 0.626\nHg 0.626 0.626 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BF2.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.47), 30.5\u00b0(0.15), 33.3\u00b0(0.37), 34.2\u00b0(0.65), 36.9\u00b0(1.0), 41.3\u00b0(0.16), 43.2\u00b0(0.24), 43.6\u00b0(0.12), 56.9\u00b0(0.13), 58.4\u00b0(0.08), 59.6\u00b0(0.1), 63.1\u00b0(0.1), 78.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151212", "output": "5.86 4.86 5.99\n64 90 90\nB -0.001 0.488 0.647\nB 0.499 0.012 0.353\nB 0.001 0.512 0.353\nB 0.501 -0.012 0.647\nF 0.887 0.269 0.832\nF 0.387 0.231 0.168\nF 0.113 0.731 0.168\nF 0.613 0.769 0.832\nF 0.108 0.698 0.697\nF 0.608 0.802 0.303\nF 0.892 0.302 0.303\nF 0.392 0.198 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSi2Pt2.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.23), 22.8\u00b0(0.11), 29.7\u00b0(0.08), 34.5\u00b0(0.12), 34.9\u00b0(1.0), 36.4\u00b0(0.18), 42.5\u00b0(0.36), 46.5\u00b0(0.09), 47.7\u00b0(0.12), 57.2\u00b0(0.19), 61.7\u00b0(0.11), 64.6\u00b0(0.16), 72.9\u00b0(0.23), 73.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15472", "output": "4.26 4.26 5.78\n111 111 90\nSm 0.000 0.000 0.000\nSi 0.621 0.621 0.241\nSi 0.379 0.379 0.759\nPt 0.250 0.750 0.500\nPt 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmCu5.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.1), 25.4\u00b0(0.1), 36.3\u00b0(0.45), 42.8\u00b0(1.0), 44.8\u00b0(0.25), 69.8\u00b0(0.28), 77.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8720", "output": "4.95 4.95 4.95\n60 60 59\nTm 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nCu 0.624 0.624 0.624\nCu 0.624 0.624 0.128\nCu 0.128 0.624 0.624\nCu 0.624 0.128 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSbO3.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.55), 28.2\u00b0(0.38), 30.2\u00b0(1.0), 32.7\u00b0(0.19), 36.4\u00b0(0.27), 46.6\u00b0(0.32), 52.1\u00b0(0.28), 54.2\u00b0(0.11), 60.3\u00b0(0.24), 61.4\u00b0(0.12), 72.5\u00b0(0.09), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11344", "output": "3.51 3.51 12.67\n90 90 120\nAl 0.000 0.000 0.500\nAl 0.000 0.000 0.000\nSb 0.667 0.333 0.750\nSb 0.333 0.667 0.250\nO 0.333 0.667 0.435\nO 0.667 0.333 0.935\nO 0.667 0.333 0.565\nO 0.333 0.667 0.065\nO 0.000 0.000 0.250\nO 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe XRD pattern shows main peaks at: 10.6\u00b0(0.73), 15.4\u00b0(1.0), 18.7\u00b0(0.91), 21.8\u00b0(0.48), 24.3\u00b0(0.51), 26.4\u00b0(0.26), 31.0\u00b0(0.2), 32.9\u00b0(0.24), 34.8\u00b0(0.29), 36.0\u00b0(0.19), 36.5\u00b0(0.36), 38.0\u00b0(0.11), 39.3\u00b0(0.15), 41.2\u00b0(0.19), 45.4\u00b0(0.11), 46.5\u00b0(0.12), 48.2\u00b0(0.18), 50.0\u00b0(0.11), 51.3\u00b0(0.14), 56.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117715", "output": "5.77 5.77 8.31\n90 90 90\nBi 0.000 0.000 0.315\nO 0.000 0.000 0.076\nF 0.000 0.000 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmYRh2.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 52.8\u00b0(0.18), 66.0\u00b0(0.36), 78.0\u00b0(0.11), 89.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101606", "output": "4.90 4.90 4.90\n60 60 60\nPm 0.500 0.500 0.500\nY 0.000 0.000 0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Ti2Co3O10.\nThe XRD pattern shows main peaks at: 12.6\u00b0(1.0), 18.9\u00b0(0.94), 23.3\u00b0(0.18), 27.3\u00b0(0.23), 31.1\u00b0(0.14), 35.6\u00b0(0.07), 36.8\u00b0(0.17), 38.4\u00b0(0.09), 39.6\u00b0(0.09), 40.8\u00b0(0.06), 42.7\u00b0(0.5), 45.2\u00b0(0.67), 63.6\u00b0(0.11), 64.0\u00b0(0.28), 65.3\u00b0(0.1), 66.4\u00b0(0.11), 82.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120579", "output": "4.95 4.99 7.63\n72 72 78\nLi 0.514 0.780 0.397\nLi -0.000 0.500 0.500\nLi 0.486 0.220 0.603\nTi -0.001 0.870 0.696\nTi 0.001 0.130 0.304\nCo 0.500 -0.000 -0.000\nCo 0.978 0.296 0.905\nCo 0.022 0.704 0.095\nO 0.219 0.332 0.051\nO 0.746 0.210 0.775\nO 0.793 0.473 0.328\nO 0.207 0.527 0.672\nO 0.227 0.960 0.874\nO 0.781 0.668 0.949\nO 0.775 0.885 0.528\nO 0.225 0.115 0.472\nO 0.254 0.790 0.225\nO 0.773 0.040 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSbO.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.1), 26.4\u00b0(0.26), 32.6\u00b0(1.0), 38.2\u00b0(0.17), 46.6\u00b0(0.29), 58.1\u00b0(0.19), 61.8\u00b0(0.24), 65.5\u00b0(0.13), 77.5\u00b0(0.15), 84.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184061", "output": "3.90 3.90 4.72\n90 90 119\nGa -0.000 -0.000 0.000\nSb 0.667 0.333 0.500\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrIn3.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.06), 28.7\u00b0(0.25), 33.6\u00b0(1.0), 34.6\u00b0(0.21), 45.5\u00b0(0.13), 50.9\u00b0(0.17), 61.3\u00b0(0.15), 62.4\u00b0(0.12), 63.0\u00b0(0.18), 83.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90885", "output": "5.19 7.18 7.18\n119 90 90\nSr 0.750 0.666 0.334\nSr 0.250 0.334 0.666\nIn 0.750 0.153 0.306\nIn 0.750 0.153 0.847\nIn 0.750 0.694 0.847\nIn 0.250 0.847 0.694\nIn 0.250 0.847 0.153\nIn 0.250 0.306 0.153"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7VO5F.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 20.1\u00b0(0.73), 20.5\u00b0(0.82), 24.2\u00b0(0.4), 25.0\u00b0(0.24), 25.6\u00b0(0.27), 26.7\u00b0(0.4), 27.2\u00b0(0.18), 35.0\u00b0(0.55), 35.3\u00b0(0.92), 36.1\u00b0(0.32), 37.5\u00b0(0.36), 39.3\u00b0(0.43), 40.9\u00b0(0.16), 49.4\u00b0(0.16), 49.8\u00b0(0.16), 51.2\u00b0(0.24), 55.0\u00b0(0.2), 56.0\u00b0(0.22), 63.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48652", "output": "5.01 5.06 7.43\n127 76 119\nLi 0.213 0.385 0.453\nLi 0.417 0.578 0.207\nLi 0.266 0.695 -0.071\nLi 0.929 0.576 0.200\nLi 0.437 0.057 0.707\nLi 0.956 0.026 0.640\nLi 0.731 0.323 0.429\nV 0.845 0.830 -0.099\nO 0.166 0.747 0.442\nO 0.144 0.267 0.941\nO 0.564 0.726 0.721\nO 0.830 0.879 0.164\nO 0.891 0.406 0.700\nF 0.507 0.253 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgAu3.\nThe XRD pattern shows main peaks at: 34.4\u00b0(0.24), 36.8\u00b0(0.26), 39.2\u00b0(1.0), 51.3\u00b0(0.14), 61.6\u00b0(0.16), 74.0\u00b0(0.21), 75.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110238", "output": "3.01 3.01 9.77\n90 90 120\nHg 0.333 0.667 0.000\nAu 0.333 0.667 0.500\nAu 0.000 0.000 0.259\nAu 0.000 0.000 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2Be2Te.\nThe XRD pattern shows main peaks at: 14.1\u00b0(1.0), 27.6\u00b0(0.06), 34.3\u00b0(0.83), 38.1\u00b0(0.53), 40.8\u00b0(0.41), 45.2\u00b0(0.61), 55.0\u00b0(0.21), 57.1\u00b0(0.11), 58.8\u00b0(0.08), 66.5\u00b0(0.24), 72.2\u00b0(0.11), 73.8\u00b0(0.29), 81.5\u00b0(0.06), 84.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71653", "output": "6.71 6.71 6.71\n151 151 41\nMn 0.611 0.611 0.000\nMn 0.389 0.389 -0.000\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5FeF8.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.38), 19.0\u00b0(1.0), 21.7\u00b0(0.09), 24.5\u00b0(0.42), 26.6\u00b0(0.25), 36.4\u00b0(0.22), 38.0\u00b0(0.1), 38.5\u00b0(0.09), 39.7\u00b0(0.1), 41.7\u00b0(0.06), 44.2\u00b0(0.34), 44.6\u00b0(0.72), 58.5\u00b0(0.06), 59.3\u00b0(0.11), 62.3\u00b0(0.06), 64.6\u00b0(0.35), 65.7\u00b0(0.08), 67.6\u00b0(0.1), 81.2\u00b0(0.08), 82.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43556", "output": "4.99 4.99 5.80\n90 90 110\nLi -0.000 0.500 0.230\nLi -0.000 0.500 0.770\nLi 0.500 0.500 0.000\nLi 0.500 -0.000 0.230\nLi 0.500 -0.000 0.770\nFe 0.500 0.500 0.500\nF 0.265 0.735 0.000\nF 0.270 0.730 0.500\nF 0.274 0.274 0.266\nF 0.726 0.726 0.266\nF 0.274 0.274 0.734\nF 0.726 0.726 0.734\nF 0.730 0.270 0.500\nF 0.735 0.265 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Ti.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.08), 19.3\u00b0(0.07), 33.8\u00b0(0.26), 35.5\u00b0(0.27), 38.3\u00b0(1.0), 49.8\u00b0(0.17), 60.4\u00b0(0.16), 65.6\u00b0(0.18), 72.1\u00b0(0.16), 73.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94369", "output": "5.31 5.31 5.06\n90 90 120\nMg 0.654 0.000 0.000\nMg 0.346 0.346 0.000\nMg 0.000 0.654 0.000\nMg 0.000 0.000 0.500\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCdH3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.26), 30.8\u00b0(1.0), 38.0\u00b0(0.08), 44.1\u00b0(0.18), 49.7\u00b0(0.13), 54.8\u00b0(0.37), 64.2\u00b0(0.11), 68.6\u00b0(0.06), 72.9\u00b0(0.15), 89.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190339", "output": "4.10 4.10 4.10\n90 90 90\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nH 0.000 0.500 0.500\nK 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoS2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.7), 24.4\u00b0(0.16), 26.0\u00b0(0.27), 26.9\u00b0(0.34), 30.5\u00b0(1.0), 32.9\u00b0(0.09), 38.8\u00b0(0.2), 42.1\u00b0(0.36), 45.2\u00b0(0.33), 47.0\u00b0(0.17), 49.3\u00b0(0.1), 50.1\u00b0(0.06), 53.1\u00b0(0.09), 55.5\u00b0(0.17), 63.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1816", "output": "7.64 7.64 7.64\n30 30 30\nK 0.500 0.500 0.500\nHo 0.000 0.000 0.000\nS 0.735 0.735 0.735\nS 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3NiPd2.\nThe XRD pattern shows main peaks at: 41.7\u00b0(1.0), 44.7\u00b0(0.43), 65.0\u00b0(0.13), 80.3\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188743", "output": "2.87 2.87 9.93\n90 90 90\nZn -0.000 0.000 -0.000\nZn -0.000 -0.000 0.651\nZn 0.000 0.000 0.349\nNi 0.500 0.500 0.500\nPd 0.500 0.500 0.825\nPd 0.500 0.500 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaZn.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.92), 29.1\u00b0(0.32), 41.7\u00b0(1.0), 49.3\u00b0(0.5), 51.6\u00b0(0.09), 60.4\u00b0(0.18), 66.5\u00b0(0.19), 68.4\u00b0(0.12), 76.0\u00b0(0.35), 81.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51134", "output": "4.34 4.34 4.34\n60 60 60\nMg 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nZn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGaIr.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.65), 41.2\u00b0(1.0), 48.7\u00b0(0.3), 59.7\u00b0(0.17), 65.7\u00b0(0.13), 75.1\u00b0(0.34), 80.6\u00b0(0.09), 89.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156349", "output": "4.38 4.38 4.38\n60 60 60\nIn 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaRu.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.27), 31.7\u00b0(0.72), 42.5\u00b0(0.59), 44.0\u00b0(0.11), 44.7\u00b0(1.0), 48.2\u00b0(0.12), 61.7\u00b0(0.19), 62.8\u00b0(0.15), 68.3\u00b0(0.05), 71.0\u00b0(0.13), 78.8\u00b0(0.07), 79.4\u00b0(0.32), 83.9\u00b0(0.13), 89.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67082", "output": "4.63 4.63 4.63\n142 142 54\nBe 0.023 0.023 0.000\nGa 0.331 0.331 -0.000\nRu 0.646 0.646 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLa5S8.\nThe XRD pattern shows main peaks at: 25.1\u00b0(1.0), 32.6\u00b0(0.83), 38.7\u00b0(0.55), 46.7\u00b0(0.35), 49.1\u00b0(0.22), 66.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166887", "output": "7.53 7.53 7.53\n109 109 109\nLa 0.247 0.628 0.374\nLa 0.375 0.250 0.625\nLa 0.746 0.872 0.120\nLa 0.626 0.374 0.254\nLa 0.880 0.126 0.753\nYb 0.125 0.750 0.875\nS 0.006 0.359 0.508\nS 0.149 0.141 0.147\nS 0.352 0.499 0.003\nS 0.647 0.651 0.648\nS 0.492 0.998 0.851\nS 0.504 0.001 0.353\nS 0.997 0.849 0.496\nS 0.853 0.502 0.994"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.25), 22.0\u00b0(0.39), 22.5\u00b0(0.13), 23.6\u00b0(0.19), 27.3\u00b0(0.4), 32.2\u00b0(0.49), 32.6\u00b0(1.0), 34.8\u00b0(0.1), 35.9\u00b0(0.96), 36.8\u00b0(0.13), 39.4\u00b0(0.34), 48.6\u00b0(0.1), 51.3\u00b0(0.09), 54.1\u00b0(0.16), 56.1\u00b0(0.11), 57.8\u00b0(0.22), 59.8\u00b0(0.23), 60.7\u00b0(0.1), 61.9\u00b0(0.16), 73.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140245", "output": "5.55 5.79 11.30\n90 90 90\nEr 0.750 0.160 0.483\nEr 0.250 0.840 0.517\nEr 0.250 0.160 0.017\nEr 0.750 0.840 0.983\nEr 0.750 0.397 0.169\nEr 0.250 0.603 0.831\nEr 0.250 0.397 0.331\nEr 0.750 0.603 0.669\nAl 0.500 0.930 0.250\nAl 0.000 0.070 0.750\nAl 0.500 0.070 0.750\nAl 0.000 0.930 0.250\nAl 0.750 0.658 0.403\nAl 0.250 0.342 0.597\nAl 0.250 0.658 0.097\nAl 0.750 0.342 0.903"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2CuRu.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 45.5\u00b0(0.41), 54.7\u00b0(0.11), 66.3\u00b0(0.12), 73.9\u00b0(0.16), 81.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189633", "output": "3.99 3.99 3.35\n90 90 90\nRu -0.000 0.500 0.500\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.000\nCu 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2NbOF5.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.31), 20.6\u00b0(1.0), 28.4\u00b0(0.61), 41.2\u00b0(0.41), 41.9\u00b0(0.11), 44.7\u00b0(0.11), 46.6\u00b0(0.13), 54.2\u00b0(0.13), 54.5\u00b0(0.15), 64.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50177", "output": "4.97 4.98 4.60\n90 89 120\nLi 0.319 0.653 0.492\nLi 0.681 0.334 0.492\nNb -0.000 0.975 0.980\nO 1.000 0.685 0.751\nF -0.000 0.324 0.258\nF 0.326 0.332 0.756\nF 0.326 0.009 0.257\nF 0.674 0.683 0.257\nF 0.673 0.005 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrRh.\nThe XRD pattern shows main peaks at: 38.7\u00b0(1.0), 55.7\u00b0(0.12), 69.9\u00b0(0.26), 83.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103025", "output": "3.30 3.30 3.28\n90 90 90\nZr 0.500 0.500 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnN.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.73), 34.2\u00b0(0.24), 35.6\u00b0(0.42), 38.7\u00b0(1.0), 43.8\u00b0(0.18), 50.2\u00b0(0.22), 61.3\u00b0(0.25), 64.3\u00b0(0.08), 73.0\u00b0(0.2), 74.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101243", "output": "3.02 3.02 10.09\n89 90 119\nNa 0.667 0.334 0.758\nNa 0.333 0.666 0.258\nMn 1.000 0.000 0.514\nMn 0.000 -0.000 0.014\nN 0.333 0.667 0.573\nN 0.667 0.333 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: EuPd2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.4), 38.7\u00b0(1.0), 40.5\u00b0(0.29), 62.5\u00b0(0.33), 68.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85863", "output": "5.46 5.46 5.46\n60 60 60\nEu 0.125 0.125 0.125\nEu 0.875 0.875 0.875\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.500\nPd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFe2Si.\nThe XRD pattern shows main peaks at: 31.8\u00b0(0.06), 45.6\u00b0(1.0), 66.4\u00b0(0.13), 84.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15415", "output": "3.98 3.98 3.98\n60 60 59\nV 0.000 0.000 0.000\nFe 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4NaCl5.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 41.6\u00b0(0.8), 51.6\u00b0(0.32), 60.5\u00b0(0.09), 68.1\u00b0(0.13), 68.5\u00b0(0.2), 76.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105485", "output": "7.51 7.51 7.51\n99 99 131\nK 0.595 0.201 0.796\nK 0.201 0.405 0.605\nK 0.799 0.595 0.395\nK 0.405 0.799 0.204\nNa 0.000 0.000 0.000\nCl 0.717 0.906 0.623\nCl 0.283 0.094 0.377\nCl 0.906 0.283 0.190\nCl 0.500 0.500 0.000\nCl 0.094 0.717 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2Cd.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.08), 16.9\u00b0(0.09), 23.3\u00b0(0.09), 25.4\u00b0(0.08), 27.6\u00b0(1.0), 30.9\u00b0(0.48), 33.6\u00b0(0.09), 35.4\u00b0(0.06), 40.8\u00b0(0.17), 44.2\u00b0(0.18), 46.6\u00b0(0.08), 52.9\u00b0(0.31), 57.0\u00b0(0.05), 61.7\u00b0(0.1), 64.3\u00b0(0.06), 71.4\u00b0(0.06), 73.0\u00b0(0.07), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182425", "output": "4.10 4.10 10.52\n90 90 90\nBa 0.500 0.500 0.000\nSr -0.000 0.000 0.684\nSr 0.000 -0.000 0.316\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNi3.\nThe XRD pattern shows main peaks at: 28.8\u00b0(0.05), 40.6\u00b0(0.23), 41.8\u00b0(0.28), 45.9\u00b0(1.0), 59.6\u00b0(0.14), 73.8\u00b0(0.15), 79.2\u00b0(0.18), 88.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189471", "output": "4.33 5.14 5.14\n120 90 90\nNi 0.750 0.326 0.163\nNi 0.750 0.837 0.674\nNi 0.250 0.163 0.837\nNi 0.250 0.674 0.837\nNi 0.250 0.163 0.326\nNi 0.750 0.837 0.163\nNb 0.250 0.667 0.333\nNb 0.750 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ZrS4.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.14), 22.4\u00b0(0.06), 24.6\u00b0(1.0), 25.3\u00b0(0.93), 33.5\u00b0(0.25), 34.0\u00b0(0.52), 36.1\u00b0(0.68), 42.8\u00b0(0.22), 44.1\u00b0(0.4), 45.8\u00b0(0.07), 50.4\u00b0(0.29), 52.0\u00b0(0.22), 58.7\u00b0(0.16), 63.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8048", "output": "4.98 4.98 8.67\n106 106 90\nBa 0.642 0.642 0.284\nBa 0.358 0.358 0.716\nZr 0.000 0.000 0.000\nS 0.000 0.500 -0.000\nS 0.500 0.000 -0.000\nS 0.837 0.837 0.673\nS 0.163 0.163 0.327"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeInGa4.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.26), 22.7\u00b0(0.2), 32.3\u00b0(0.19), 38.1\u00b0(1.0), 39.9\u00b0(0.46), 46.4\u00b0(0.07), 50.8\u00b0(0.07), 52.2\u00b0(0.07), 57.7\u00b0(0.07), 61.5\u00b0(0.31), 67.7\u00b0(0.24), 80.4\u00b0(0.11), 81.5\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65235", "output": "5.54 5.54 5.54\n60 60 60\nBe 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nGa 0.123 0.626 0.626\nGa 0.626 0.626 0.626\nGa 0.626 0.123 0.626\nGa 0.626 0.626 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdS2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.29), 24.6\u00b0(1.0), 27.0\u00b0(0.06), 31.4\u00b0(0.45), 33.2\u00b0(0.23), 38.5\u00b0(0.65), 40.1\u00b0(0.45), 45.0\u00b0(0.2), 46.2\u00b0(0.06), 50.5\u00b0(0.1), 51.9\u00b0(0.22), 56.9\u00b0(0.06), 61.8\u00b0(0.2), 65.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11132", "output": "8.05 4.04 8.14\n90 89 90\nNd 0.371 0.287 0.725\nNd 0.129 0.787 0.275\nNd 0.629 0.713 0.275\nNd 0.871 0.213 0.725\nS 0.391 0.841 0.998\nS 0.109 0.341 0.002\nS 0.609 0.159 0.002\nS 0.891 0.659 0.998\nS 0.875 0.240 0.367\nS 0.625 0.740 0.633\nS 0.125 0.760 0.633\nS 0.375 0.260 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3Cu3SiSe8.\nThe XRD pattern shows main peaks at: 23.0\u00b0(0.08), 26.9\u00b0(1.0), 39.3\u00b0(0.09), 43.9\u00b0(0.25), 45.0\u00b0(0.41), 46.3\u00b0(0.06), 52.3\u00b0(0.28), 63.9\u00b0(0.07), 70.6\u00b0(0.05), 81.5\u00b0(0.12), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112679", "output": "5.83 5.83 11.14\n90 90 90\nIn 0.500 0.000 0.264\nIn 0.000 0.500 0.736\nIn 0.500 0.500 0.000\nCu 0.000 0.500 0.268\nCu 0.500 0.000 0.732\nCu 0.000 0.000 0.000\nSi 0.000 0.000 0.500\nSe 0.766 0.262 0.400\nSe 0.253 0.781 0.867\nSe 0.234 0.738 0.400\nSe 0.747 0.219 0.867\nSe 0.219 0.253 0.133\nSe 0.738 0.766 0.600\nSe 0.781 0.747 0.133\nSe 0.262 0.234 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2RuRh.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.07), 38.0\u00b0(1.0), 54.8\u00b0(0.18), 68.6\u00b0(0.36), 81.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40010", "output": "4.74 4.74 4.74\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nRu 0.750 0.750 0.750\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSe.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.31), 26.0\u00b0(0.94), 34.0\u00b0(0.99), 35.6\u00b0(0.25), 43.3\u00b0(1.0), 48.8\u00b0(0.32), 53.5\u00b0(0.12), 55.1\u00b0(0.07), 56.2\u00b0(0.46), 59.4\u00b0(0.06), 61.9\u00b0(0.1), 65.0\u00b0(0.28), 71.6\u00b0(0.11), 75.4\u00b0(0.2), 77.6\u00b0(0.18), 80.4\u00b0(0.05), 81.7\u00b0(0.15), 87.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120245", "output": "3.73 3.73 3.42\n90 90 90\nHf 0.000 0.000 0.000\nSe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2CN.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 39.2\u00b0(0.64), 56.7\u00b0(0.44), 67.6\u00b0(0.38), 71.1\u00b0(0.15), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107756", "output": "5.63 5.63 5.63\n33 33 33\nHf 0.749 0.749 0.749\nHf 0.251 0.251 0.251\nC 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La5SiGe2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.05), 25.2\u00b0(0.25), 29.8\u00b0(0.07), 31.0\u00b0(1.0), 33.6\u00b0(0.28), 34.7\u00b0(0.34), 38.4\u00b0(0.14), 40.4\u00b0(0.06), 46.3\u00b0(0.1), 47.2\u00b0(0.06), 50.0\u00b0(0.25), 52.0\u00b0(0.1), 52.7\u00b0(0.12), 54.3\u00b0(0.11), 63.9\u00b0(0.07), 64.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153303", "output": "9.10 9.10 9.10\n126 126 78\nLa 0.000 0.000 0.000\nLa 0.500 0.500 0.000\nLa 0.679 0.179 0.154\nLa 0.025 0.525 0.846\nLa 0.525 0.679 0.500\nLa 0.179 0.025 0.500\nLa 0.821 0.975 0.500\nLa 0.475 0.321 0.500\nLa 0.975 0.475 0.154\nLa 0.321 0.821 0.846\nSi 0.750 0.750 0.000\nSi 0.250 0.250 0.000\nGe 0.626 0.126 0.751\nGe 0.374 0.874 0.249\nGe 0.874 0.626 0.500\nGe 0.126 0.374 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAlIr.\nThe XRD pattern shows main peaks at: 10.7\u00b0(0.59), 19.2\u00b0(0.14), 21.6\u00b0(0.24), 21.9\u00b0(0.21), 29.0\u00b0(0.18), 33.2\u00b0(0.05), 35.0\u00b0(0.05), 38.1\u00b0(0.4), 38.7\u00b0(0.17), 40.2\u00b0(1.0), 44.0\u00b0(0.14), 44.7\u00b0(0.14), 51.5\u00b0(0.09), 62.6\u00b0(0.08), 63.0\u00b0(0.07), 64.1\u00b0(0.11), 69.9\u00b0(0.18), 83.9\u00b0(0.07), 86.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113046", "output": "5.35 5.35 8.24\n90 90 119\nZr 0.335 0.665 0.208\nZr 0.670 0.330 0.323\nZr 0.670 0.330 0.677\nZr 0.335 0.665 0.792\nAl 0.994 0.006 0.254\nAl 0.994 0.006 0.746\nAl 0.829 0.654 0.000\nAl 0.346 0.171 0.000\nIr 0.830 0.170 0.000\nIr 0.169 0.338 0.500\nIr 0.662 0.831 0.500\nIr 0.166 0.834 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaNi2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.31), 31.5\u00b0(0.09), 45.2\u00b0(1.0), 53.5\u00b0(0.13), 65.8\u00b0(0.16), 72.6\u00b0(0.05), 83.4\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40302", "output": "4.02 4.02 4.02\n59 60 59\nLi 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nNi -0.000 1.000 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaIr3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.24), 32.3\u00b0(0.2), 39.8\u00b0(1.0), 46.3\u00b0(0.49), 52.2\u00b0(0.1), 57.6\u00b0(0.08), 67.6\u00b0(0.3), 72.3\u00b0(0.05), 81.4\u00b0(0.38), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129237", "output": "3.92 3.92 3.92\n90 90 90\nNa 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHI.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.25), 12.0\u00b0(1.0), 15.2\u00b0(0.39), 16.9\u00b0(0.49), 19.4\u00b0(0.22), 22.3\u00b0(0.11), 24.0\u00b0(0.21), 25.8\u00b0(0.1), 26.9\u00b0(0.32), 28.6\u00b0(0.16), 30.8\u00b0(0.24), 33.1\u00b0(0.2), 34.3\u00b0(0.08), 37.5\u00b0(0.14), 38.4\u00b0(0.12), 39.5\u00b0(0.24), 44.1\u00b0(0.09), 45.1\u00b0(0.09), 48.4\u00b0(0.12), 53.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118437", "output": "7.40 7.40 9.46\n90 90 90\nSr 0.000 0.000 0.582\nH 0.000 0.000 0.352\nI 0.000 0.000 -0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdScGe.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.2), 22.4\u00b0(0.13), 26.7\u00b0(0.62), 29.3\u00b0(0.91), 31.5\u00b0(0.84), 33.8\u00b0(0.33), 35.1\u00b0(1.0), 37.2\u00b0(0.85), 42.0\u00b0(0.78), 54.9\u00b0(0.3), 55.8\u00b0(0.55), 56.3\u00b0(0.3), 60.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15460", "output": "4.31 4.31 8.52\n104 104 90\nNd 0.677 0.677 0.353\nNd 0.323 0.323 0.647\nSc -0.000 0.500 0.000\nSc 0.500 -0.000 0.000\nGe 0.123 0.123 0.247\nGe 0.877 0.877 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPd.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.25), 33.9\u00b0(0.23), 35.1\u00b0(1.0), 46.3\u00b0(0.15), 54.4\u00b0(0.17), 61.5\u00b0(0.18), 65.6\u00b0(0.19), 66.4\u00b0(0.14), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126008", "output": "3.38 3.38 5.28\n90 90 119\nRb 0.667 0.333 0.750\nPd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCrO2.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.05), 21.0\u00b0(0.05), 24.7\u00b0(0.27), 32.1\u00b0(0.75), 32.6\u00b0(0.3), 33.3\u00b0(0.5), 33.8\u00b0(0.24), 41.5\u00b0(1.0), 52.6\u00b0(0.22), 54.2\u00b0(0.34), 54.8\u00b0(0.09), 56.7\u00b0(0.05), 58.0\u00b0(0.08), 60.3\u00b0(0.15), 70.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9457", "output": "3.07 8.15 8.49\n95 90 90\nCa 0.752 0.931 0.335\nCa 0.252 0.089 0.693\nCa 0.752 0.196 0.055\nCa 0.252 0.824 0.973\nCr 0.752 0.728 0.623\nCr 0.252 0.562 0.213\nCr 0.752 0.458 0.815\nCr 0.252 0.292 0.405\nO 0.752 0.187 0.511\nO 0.252 0.616 0.750\nO 0.752 0.404 0.278\nO 0.252 0.833 0.517\nO 0.752 0.973 0.848\nO 0.752 0.696 0.141\nO 0.252 0.047 0.180\nO 0.252 0.324 0.887"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn2IF3.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.07), 19.6\u00b0(0.12), 23.5\u00b0(0.41), 27.5\u00b0(0.07), 28.2\u00b0(0.84), 29.2\u00b0(1.0), 32.5\u00b0(0.64), 38.5\u00b0(0.18), 38.9\u00b0(0.09), 39.8\u00b0(0.17), 41.6\u00b0(0.27), 48.3\u00b0(0.11), 49.4\u00b0(0.26), 52.2\u00b0(0.07), 53.7\u00b0(0.34), 54.8\u00b0(0.34), 58.9\u00b0(0.1), 68.4\u00b0(0.09), 85.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12727", "output": "4.34 7.27 9.06\n90 90 107\nSn 0.638 0.277 0.714\nSn 0.638 0.277 0.286\nSn 0.362 0.723 0.786\nSn 0.362 0.723 0.214\nI 0.014 0.027 0.000\nI 0.986 0.973 0.500\nF 0.708 0.417 0.500\nF 0.292 0.583 0.000\nF 0.208 0.416 0.705\nF 0.792 0.584 0.795\nF 0.208 0.416 0.295\nF 0.792 0.584 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdZr.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.06), 30.5\u00b0(0.24), 31.9\u00b0(0.27), 34.5\u00b0(1.0), 44.7\u00b0(0.18), 54.1\u00b0(0.17), 58.5\u00b0(0.19), 64.2\u00b0(0.2), 65.8\u00b0(0.15), 83.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100215", "output": "3.39 3.39 5.61\n90 90 120\nNd 0.333 0.667 0.500\nZr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.09), 28.8\u00b0(0.47), 30.0\u00b0(0.36), 31.7\u00b0(1.0), 36.0\u00b0(0.24), 41.3\u00b0(0.06), 47.5\u00b0(0.12), 49.2\u00b0(0.27), 58.0\u00b0(0.06), 58.7\u00b0(0.3), 59.7\u00b0(0.17), 80.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-969", "output": "3.71 3.71 11.93\n90 90 120\nPr 0.000 0.000 0.000\nPr 0.000 0.000 0.500\nPr 0.333 0.667 0.250\nPr 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaCo.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.55), 31.0\u00b0(0.17), 39.4\u00b0(0.18), 42.5\u00b0(1.0), 47.3\u00b0(0.19), 50.9\u00b0(0.48), 63.2\u00b0(0.1), 71.4\u00b0(0.15), 78.4\u00b0(0.15), 79.8\u00b0(0.06), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67188", "output": "2.64 2.64 5.76\n90 90 120\nBe 0.000 0.000 0.030\nGa 0.333 0.667 0.658\nCo 0.667 0.333 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrPd3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.07), 32.5\u00b0(0.06), 40.1\u00b0(1.0), 46.6\u00b0(0.48), 68.1\u00b0(0.28), 82.0\u00b0(0.35), 86.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126465", "output": "3.90 3.90 3.90\n90 90 90\nCr 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrMoO4.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.26), 26.8\u00b0(0.94), 27.6\u00b0(0.88), 36.3\u00b0(1.0), 38.9\u00b0(0.2), 41.1\u00b0(0.24), 44.2\u00b0(0.11), 53.8\u00b0(0.47), 54.7\u00b0(0.47), 55.2\u00b0(0.16), 57.0\u00b0(0.14), 62.8\u00b0(0.08), 63.7\u00b0(0.11), 68.7\u00b0(0.2), 70.4\u00b0(0.08), 70.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173758", "output": "4.64 5.47 5.47\n64 88 88\nCr 0.009 0.760 0.760\nCr -0.009 0.240 0.240\nMo 0.500 0.272 0.728\nMo 0.500 0.728 0.272\nO 0.200 0.893 0.404\nO 0.800 0.107 0.596\nO 0.800 0.596 0.107\nO 0.200 0.404 0.893\nO 0.305 0.905 0.905\nO 0.695 0.095 0.095\nO 0.284 0.386 0.386\nO 0.716 0.614 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAsSe.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.14), 25.0\u00b0(0.58), 32.4\u00b0(0.46), 34.0\u00b0(0.69), 38.6\u00b0(1.0), 46.3\u00b0(0.3), 46.6\u00b0(0.31), 53.4\u00b0(0.11), 67.8\u00b0(0.19), 78.3\u00b0(0.07), 80.6\u00b0(0.1), 81.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170207", "output": "3.90 3.92 17.33\n90 90 90\nEr 0.250 0.736 0.640\nEr 0.750 0.264 0.360\nEr 0.250 0.764 0.140\nEr 0.750 0.236 0.860\nAs 0.750 0.718 0.998\nAs 0.250 0.282 0.002\nAs 0.750 0.782 0.498\nAs 0.250 0.218 0.502\nSe 0.250 0.739 0.812\nSe 0.750 0.261 0.188\nSe 0.250 0.761 0.312\nSe 0.750 0.239 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCl2O4.\nThe XRD pattern shows main peaks at: 15.4\u00b0(1.0), 16.9\u00b0(0.25), 18.6\u00b0(0.66), 24.0\u00b0(0.68), 28.8\u00b0(0.66), 34.3\u00b0(0.22), 35.2\u00b0(0.12), 37.8\u00b0(0.22), 38.5\u00b0(0.06), 39.7\u00b0(0.16), 41.8\u00b0(0.15), 43.0\u00b0(0.1), 47.0\u00b0(0.1), 55.5\u00b0(0.08), 56.1\u00b0(0.13), 58.0\u00b0(0.12), 59.4\u00b0(0.17), 65.0\u00b0(0.08), 72.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147016", "output": "5.23 5.23 11.49\n90 90 90\nLi 0.500 0.000 0.500\nLi 0.000 0.500 0.000\nCl 0.000 0.500 0.776\nCl 0.500 0.000 0.276\nCl 0.500 0.000 0.724\nCl 0.000 0.500 0.224\nO 0.000 0.263 0.857\nO 0.000 0.737 0.857\nO 0.737 0.000 0.357\nO 0.737 0.000 0.643\nO 0.000 0.737 0.143\nO 0.263 0.000 0.357\nO 0.263 0.000 0.643\nO 0.000 0.263 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeSb.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.33), 26.7\u00b0(1.0), 33.9\u00b0(0.36), 42.1\u00b0(0.31), 44.2\u00b0(0.35), 48.7\u00b0(0.12), 55.1\u00b0(0.14), 56.4\u00b0(0.25), 61.4\u00b0(0.09), 67.8\u00b0(0.19), 68.6\u00b0(0.07), 72.0\u00b0(0.06), 76.5\u00b0(0.05), 81.3\u00b0(0.06), 86.4\u00b0(0.07), 87.8\u00b0(0.09), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67397", "output": "4.53 4.53 4.53\n131 131 71\nLi 0.324 0.324 0.000\nBe 0.010 0.010 0.000\nSb 0.665 0.665 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrF.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.52), 26.0\u00b0(0.41), 27.9\u00b0(1.0), 34.4\u00b0(0.96), 37.9\u00b0(0.17), 42.4\u00b0(0.29), 46.0\u00b0(0.09), 46.7\u00b0(0.15), 49.4\u00b0(0.25), 53.6\u00b0(0.3), 54.6\u00b0(0.13), 56.5\u00b0(0.12), 56.9\u00b0(0.12), 57.7\u00b0(0.11), 65.5\u00b0(0.08), 68.1\u00b0(0.09), 70.7\u00b0(0.06), 72.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134250", "output": "3.97 2.85 4.25\n109 117 69\nBr 0.048 0.109 0.067\nF 0.548 0.109 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2AlHg.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.22), 34.9\u00b0(1.0), 41.2\u00b0(0.13), 50.2\u00b0(0.18), 55.1\u00b0(0.06), 62.6\u00b0(0.35), 73.8\u00b0(0.12), 84.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161240", "output": "5.14 5.14 5.14\n60 60 60\nEr 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nAl 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaP2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.24), 22.2\u00b0(0.37), 26.8\u00b0(0.09), 28.4\u00b0(1.0), 32.2\u00b0(0.33), 35.0\u00b0(0.08), 39.5\u00b0(0.67), 42.4\u00b0(0.08), 45.2\u00b0(0.64), 50.8\u00b0(0.16), 54.7\u00b0(0.08), 55.2\u00b0(0.13), 56.6\u00b0(0.1), 59.7\u00b0(0.08), 63.2\u00b0(0.15), 65.8\u00b0(0.22), 66.6\u00b0(0.11), 73.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135537", "output": "7.24 5.04 3.33\n89 117 46\nNa 0.930 0.098 0.793\nP 0.430 0.166 0.291\nP 0.430 0.889 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBrN.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.24), 18.1\u00b0(0.08), 30.7\u00b0(1.0), 36.6\u00b0(0.14), 37.4\u00b0(0.4), 41.9\u00b0(0.12), 49.8\u00b0(0.31), 52.2\u00b0(0.07), 59.7\u00b0(0.14), 63.4\u00b0(0.17), 63.9\u00b0(0.08), 81.4\u00b0(0.11), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93364", "output": "3.66 3.66 10.04\n79 79 59\nZr 0.122 0.122 0.633\nZr 0.878 0.878 0.367\nBr 0.388 0.388 0.835\nBr 0.612 0.612 0.165\nN 0.196 0.196 0.411\nN 0.804 0.804 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGe2Ir2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.58), 29.8\u00b0(0.06), 32.6\u00b0(0.22), 33.1\u00b0(0.12), 34.2\u00b0(1.0), 42.7\u00b0(0.49), 45.1\u00b0(0.42), 46.0\u00b0(0.19), 47.1\u00b0(0.06), 55.0\u00b0(0.12), 59.8\u00b0(0.24), 62.0\u00b0(0.15), 64.6\u00b0(0.07), 69.4\u00b0(0.06), 72.1\u00b0(0.05), 72.7\u00b0(0.22), 79.9\u00b0(0.16), 85.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37309", "output": "4.24 4.24 6.19\n110 110 90\nSr 0.000 0.000 0.000\nGe 0.630 0.630 0.260\nGe 0.370 0.370 0.740\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B11C.\nThe XRD pattern shows main peaks at: 21.2\u00b0(1.0), 21.8\u00b0(0.3), 23.8\u00b0(0.06), 35.7\u00b0(0.41), 37.0\u00b0(0.26), 39.9\u00b0(0.06), 41.1\u00b0(0.38), 47.1\u00b0(0.12), 55.9\u00b0(0.09), 58.7\u00b0(0.09), 64.2\u00b0(0.07), 65.1\u00b0(0.06), 66.6\u00b0(0.12), 67.8\u00b0(0.08), 69.2\u00b0(0.11), 70.3\u00b0(0.09), 75.5\u00b0(0.1), 76.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125098", "output": "5.06 4.87 5.06\n57 64 57\nB -0.008 0.012 0.660\nB 0.660 0.012 -0.008\nB 0.340 0.982 0.008\nB 0.989 0.359 0.989\nB 0.008 0.982 0.340\nB 0.258 0.570 0.258\nB 0.177 0.238 0.655\nB 0.655 0.238 0.177\nB 0.345 0.759 0.822\nB 0.742 0.428 0.742\nB 0.822 0.759 0.345\nC 0.011 0.659 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsSCl.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.6), 24.4\u00b0(0.61), 29.2\u00b0(0.64), 32.1\u00b0(0.13), 33.5\u00b0(1.0), 39.7\u00b0(0.9), 41.8\u00b0(0.8), 44.0\u00b0(0.1), 45.2\u00b0(0.15), 49.0\u00b0(0.21), 50.1\u00b0(0.27), 54.6\u00b0(0.45), 58.3\u00b0(0.25), 60.6\u00b0(0.24), 68.7\u00b0(0.11), 71.1\u00b0(0.11), 74.3\u00b0(0.24), 74.9\u00b0(0.26), 84.1\u00b0(0.12), 86.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137147", "output": "4.32 4.32 6.80\n90 90 90\nAs 0.500 0.000 0.807\nAs 0.000 0.500 0.193\nS 0.500 0.500 0.000\nS 0.000 0.000 0.000\nCl 0.000 0.500 0.647\nCl 0.500 0.000 0.353"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3P.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.05), 24.3\u00b0(0.17), 38.0\u00b0(1.0), 43.5\u00b0(0.18), 44.4\u00b0(0.33), 63.9\u00b0(0.21), 64.6\u00b0(0.1), 76.2\u00b0(0.13), 77.5\u00b0(0.24), 81.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37960", "output": "5.06 5.06 5.06\n132 132 69\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.500 0.500 0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2Ga2Re.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 29.1\u00b0(0.09), 35.2\u00b0(0.69), 40.3\u00b0(0.4), 42.8\u00b0(0.35), 45.2\u00b0(0.63), 56.8\u00b0(0.06), 57.6\u00b0(0.08), 58.4\u00b0(0.15), 60.2\u00b0(0.1), 70.0\u00b0(0.2), 71.9\u00b0(0.11), 76.8\u00b0(0.23), 85.8\u00b0(0.08), 86.6\u00b0(0.06), 87.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71840", "output": "6.86 6.86 6.86\n153 153 38\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nGa 0.609 0.609 0.000\nGa 0.391 0.391 -0.000\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlFe.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.28), 33.0\u00b0(0.48), 39.9\u00b0(1.0), 44.3\u00b0(0.15), 56.3\u00b0(0.22), 59.0\u00b0(0.19), 63.6\u00b0(0.1), 69.3\u00b0(0.06), 73.6\u00b0(0.16), 76.6\u00b0(0.18), 78.5\u00b0(0.14), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127242", "output": "3.13 3.13 4.09\n90 90 119\nTl 0.667 0.333 0.750\nFe 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Ni9C.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.08), 43.1\u00b0(1.0), 49.3\u00b0(0.35), 72.2\u00b0(0.1), 88.0\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139788", "output": "3.70 3.70 10.53\n90 90 90\nAl 0.000 0.000 0.815\nAl 0.000 0.000 0.185\nAl 0.000 0.000 0.500\nNi 0.500 0.500 0.823\nNi 0.500 0.500 0.177\nNi 0.500 0.500 0.500\nNi 0.500 0.000 0.000\nNi 0.500 0.000 0.340\nNi 0.500 0.000 0.660\nNi 0.000 0.500 0.000\nNi 0.000 0.500 0.340\nNi 0.000 0.500 0.660\nC 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMgSi2.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.24), 19.3\u00b0(0.18), 20.9\u00b0(0.24), 24.0\u00b0(0.23), 26.8\u00b0(0.4), 29.9\u00b0(0.27), 33.0\u00b0(1.0), 34.0\u00b0(0.08), 42.2\u00b0(0.36), 52.1\u00b0(0.05), 58.1\u00b0(0.05), 61.1\u00b0(0.12), 71.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164463", "output": "4.29 4.29 18.64\n96 96 90\nPr 0.548 0.798 0.595\nPr 0.702 0.952 0.905\nPr 0.298 0.048 0.095\nPr 0.452 0.202 0.405\nMg 0.875 0.125 0.250\nMg 0.375 0.625 0.250\nMg 0.625 0.375 0.750\nMg 0.125 0.875 0.750\nSi 0.077 0.327 0.655\nSi 0.236 0.486 0.971\nSi 0.014 0.264 0.529\nSi 0.764 0.514 0.029\nSi 0.923 0.673 0.345\nSi 0.986 0.736 0.471\nSi 0.827 0.577 0.155\nSi 0.173 0.423 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnIn2Te4.\nThe XRD pattern shows main peaks at: 24.7\u00b0(1.0), 25.7\u00b0(0.1), 32.9\u00b0(0.16), 40.8\u00b0(0.56), 48.3\u00b0(0.29), 59.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101158", "output": "7.66 7.66 7.66\n131 131 70\nMn 0.750 0.250 0.500\nIn 0.000 0.000 0.000\nIn 0.250 0.750 0.500\nTe 0.828 0.385 0.982\nTe 0.404 0.847 0.018\nTe 0.153 0.172 0.557\nTe 0.615 0.596 0.443"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2NiO4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.28), 27.4\u00b0(0.14), 31.3\u00b0(1.0), 33.5\u00b0(0.76), 41.5\u00b0(0.1), 42.1\u00b0(0.27), 43.8\u00b0(0.33), 48.1\u00b0(0.37), 54.4\u00b0(0.11), 54.9\u00b0(0.14), 56.3\u00b0(0.09), 58.6\u00b0(0.35), 65.4\u00b0(0.1), 65.8\u00b0(0.13), 67.3\u00b0(0.09), 70.4\u00b0(0.11), 76.0\u00b0(0.1), 77.2\u00b0(0.1), 80.3\u00b0(0.11), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149531", "output": "7.05 7.05 7.05\n148 148 44\nLa 0.637 0.637 0.000\nLa 0.363 0.363 0.000\nNi 0.000 0.000 0.000\nO 0.818 0.818 0.000\nO 0.182 0.182 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Sb.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 41.1\u00b0(0.21), 50.9\u00b0(0.4), 59.5\u00b0(0.12), 67.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8765", "output": "6.21 6.21 6.21\n60 60 60\nRb 0.000 0.000 0.000\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AgBiCl6.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.33), 23.5\u00b0(1.0), 33.4\u00b0(0.62), 37.5\u00b0(0.18), 41.2\u00b0(0.48), 48.0\u00b0(0.43), 54.1\u00b0(0.23), 59.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107625", "output": "7.58 7.58 7.58\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nAg 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nCl 0.748 0.252 0.252\nCl 0.252 0.252 0.748\nCl 0.252 0.748 0.748\nCl 0.252 0.748 0.252\nCl 0.748 0.252 0.748\nCl 0.748 0.748 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2Si3Rh.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.05), 21.9\u00b0(0.25), 22.5\u00b0(0.12), 24.9\u00b0(0.2), 28.2\u00b0(0.19), 28.7\u00b0(0.37), 32.8\u00b0(1.0), 38.0\u00b0(0.26), 38.4\u00b0(0.2), 42.6\u00b0(0.18), 44.1\u00b0(0.16), 50.0\u00b0(0.14), 51.3\u00b0(0.08), 52.2\u00b0(0.14), 58.7\u00b0(0.12), 59.6\u00b0(0.14), 63.0\u00b0(0.12), 71.8\u00b0(0.11), 73.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170089", "output": "4.11 4.24 7.73\n74 74 90\nTh 0.748 0.248 0.503\nTh -0.001 -0.001 0.001\nSi 0.416 0.416 0.168\nSi 0.169 0.669 0.662\nSi 0.583 0.583 0.835\nRh 0.335 0.835 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaH.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.25), 24.3\u00b0(1.0), 27.2\u00b0(0.15), 34.6\u00b0(0.75), 36.8\u00b0(0.07), 42.7\u00b0(0.32), 44.4\u00b0(0.13), 49.8\u00b0(0.13), 51.2\u00b0(0.09), 56.1\u00b0(0.29), 62.0\u00b0(0.23), 68.9\u00b0(0.07), 73.9\u00b0(0.06), 78.3\u00b0(0.09), 83.4\u00b0(0.09), 88.5\u00b0(0.09), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137929", "output": "3.66 3.66 7.38\n90 90 90\nBa 0.000 0.000 0.408\nGa 0.000 0.000 -0.028\nH 0.000 0.000 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4C6SO2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.13), 17.2\u00b0(0.82), 24.2\u00b0(0.13), 25.5\u00b0(0.78), 28.0\u00b0(1.0), 34.1\u00b0(0.12), 40.4\u00b0(0.15), 41.6\u00b0(0.07), 42.1\u00b0(0.09), 48.1\u00b0(0.06), 50.2\u00b0(0.09), 52.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104156", "output": "3.98 5.61 6.64\n101 95 108\nH 0.957 0.295 0.849\nH 0.964 0.124 0.211\nH 0.300 0.140 0.580\nH 0.659 0.390 0.004\nC 0.166 0.296 0.315\nC 0.350 0.306 0.512\nC 0.606 0.546 0.611\nC 0.286 0.535 0.268\nC 0.903 0.464 0.938\nC 0.865 0.647 0.802\nS 0.619 0.769 0.461\nO 0.203 0.621 0.102\nO 0.064 0.879 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrSbO4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.33), 18.3\u00b0(1.0), 20.8\u00b0(0.1), 33.9\u00b0(0.4), 34.9\u00b0(0.16), 35.4\u00b0(0.15), 37.0\u00b0(0.14), 41.9\u00b0(0.4), 45.6\u00b0(0.13), 47.4\u00b0(0.08), 56.1\u00b0(0.12), 58.6\u00b0(0.06), 61.0\u00b0(0.22), 63.0\u00b0(0.05), 74.8\u00b0(0.05), 78.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141864", "output": "6.08 6.08 6.08\n121 117 90\nCr 0.000 -0.000 0.500\nCr -0.000 0.500 0.000\nSb -0.000 0.500 0.500\nSb 0.500 0.500 0.000\nO 0.194 0.734 0.460\nO 0.764 0.743 0.480\nO 0.764 0.284 0.020\nO 0.773 0.734 0.040\nO 0.227 0.266 0.960\nO 0.236 0.257 0.520\nO 0.236 0.716 0.980\nO 0.806 0.266 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaH.\nThe XRD pattern shows main peaks at: 29.5\u00b0(1.0), 34.2\u00b0(0.51), 49.1\u00b0(0.39), 58.3\u00b0(0.46), 61.2\u00b0(0.12), 72.0\u00b0(0.05), 79.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190067", "output": "3.71 3.71 3.71\n60 60 60\nH 0.000 0.000 0.000\nLa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScGaCuNi.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 60.8\u00b0(0.14), 76.5\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192751", "output": "4.31 4.31 4.31\n60 60 60\nSc -0.000 0.000 -0.000\nNi 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2TlSb.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 42.7\u00b0(0.19), 53.0\u00b0(0.43), 62.0\u00b0(0.13), 70.4\u00b0(0.17), 85.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69029", "output": "5.98 5.98 5.98\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nTl 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCoSe.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.36), 31.7\u00b0(0.18), 45.5\u00b0(1.0), 53.9\u00b0(0.16), 66.3\u00b0(0.15), 73.1\u00b0(0.06), 75.3\u00b0(0.05), 84.1\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183966", "output": "3.99 3.99 3.99\n60 60 60\nV 0.500 0.500 0.500\nCo 0.250 0.250 0.250\nSe -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdRh2.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.05), 32.9\u00b0(0.24), 34.9\u00b0(1.0), 37.2\u00b0(0.45), 46.7\u00b0(0.16), 49.1\u00b0(0.06), 50.7\u00b0(0.06), 54.8\u00b0(0.13), 56.3\u00b0(0.06), 61.2\u00b0(0.19), 66.9\u00b0(0.07), 70.6\u00b0(0.15), 79.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105893", "output": "7.65 7.65 3.89\n90 90 90\nNd 0.668 0.168 0.500\nNd 0.332 0.832 0.500\nNd 0.168 0.332 0.500\nNd 0.832 0.668 0.500\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.000\nRh 0.134 0.634 0.000\nRh 0.866 0.366 0.000\nRh 0.634 0.866 0.000\nRh 0.366 0.134 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2FeH6.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.15), 24.0\u00b0(0.29), 34.2\u00b0(1.0), 40.3\u00b0(0.07), 42.2\u00b0(0.1), 49.2\u00b0(0.17), 55.4\u00b0(0.12), 61.2\u00b0(0.32), 72.1\u00b0(0.1), 77.2\u00b0(0.06), 82.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90410", "output": "5.24 5.24 5.24\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nFe 0.000 0.000 0.000\nH 0.781 0.219 0.219\nH 0.781 0.219 0.781\nH 0.781 0.781 0.219\nH 0.219 0.781 0.781\nH 0.219 0.781 0.219\nH 0.219 0.219 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.78), 25.5\u00b0(0.19), 29.1\u00b0(0.49), 29.7\u00b0(0.14), 33.0\u00b0(1.0), 39.0\u00b0(0.08), 42.3\u00b0(0.07), 44.2\u00b0(0.05), 51.7\u00b0(0.11), 60.8\u00b0(0.07), 62.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12765", "output": "6.01 6.14 6.99\n90 90 90\nC 0.095 0.970 0.047\nC 0.595 0.030 0.453\nC 0.405 0.470 0.953\nC 0.905 0.530 0.547\nC 0.905 0.030 0.953\nC 0.405 0.970 0.547\nC 0.595 0.530 0.047\nC 0.095 0.470 0.453\nN 0.257 0.919 0.127\nN 0.757 0.081 0.373\nN 0.243 0.419 0.873\nN 0.743 0.581 0.627\nN 0.743 0.081 0.873\nN 0.243 0.919 0.627\nN 0.757 0.581 0.127\nN 0.257 0.419 0.373"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo.\nThe XRD pattern shows main peaks at: 39.0\u00b0(1.0), 45.3\u00b0(0.5), 66.0\u00b0(0.31), 79.4\u00b0(0.38), 83.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25347", "output": "2.83 2.83 2.83\n60 60 60\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2YReO6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.13), 21.4\u00b0(0.12), 30.4\u00b0(1.0), 43.5\u00b0(0.29), 54.0\u00b0(0.38), 63.3\u00b0(0.19), 71.8\u00b0(0.18), 79.9\u00b0(0.06), 87.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58380", "output": "5.88 5.88 5.88\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nY 0.500 0.500 0.500\nRe 0.000 0.000 0.000\nO 0.236 0.764 0.764\nO 0.236 0.764 0.236\nO 0.764 0.236 0.764\nO 0.236 0.236 0.764\nO 0.764 0.236 0.236\nO 0.764 0.764 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Tc.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.1), 25.7\u00b0(0.93), 28.6\u00b0(0.24), 30.7\u00b0(1.0), 42.0\u00b0(0.47), 45.8\u00b0(0.34), 49.9\u00b0(0.16), 51.6\u00b0(0.28), 52.9\u00b0(0.24), 54.8\u00b0(0.12), 63.8\u00b0(0.14), 67.2\u00b0(0.14), 69.7\u00b0(0.22), 76.7\u00b0(0.08), 79.4\u00b0(0.15), 83.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124984", "output": "4.30 4.30 9.37\n90 90 120\nAc 0.667 0.333 0.166\nAc 0.000 0.000 0.500\nAc 0.333 0.667 0.834\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlI.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.06), 30.0\u00b0(1.0), 42.9\u00b0(0.2), 53.2\u00b0(0.44), 62.2\u00b0(0.13), 70.6\u00b0(0.2), 86.3\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8580", "output": "4.22 4.22 4.22\n90 90 90\nTl 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe4C.\nThe XRD pattern shows main peaks at: 37.2\u00b0(0.07), 38.9\u00b0(0.27), 40.4\u00b0(0.09), 43.1\u00b0(0.36), 44.1\u00b0(0.61), 45.8\u00b0(0.51), 46.9\u00b0(0.57), 47.9\u00b0(1.0), 48.8\u00b0(0.18), 51.8\u00b0(0.33), 52.8\u00b0(0.16), 58.6\u00b0(0.14), 60.2\u00b0(0.05), 65.2\u00b0(0.06), 70.0\u00b0(0.09), 75.3\u00b0(0.18), 80.8\u00b0(0.25), 85.6\u00b0(0.06), 87.5\u00b0(0.14), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150784", "output": "2.52 5.97 6.21\n76 90 90\nFe 0.750 0.110 0.836\nFe 0.250 0.890 0.164\nFe 0.750 0.816 0.519\nFe 0.250 0.184 0.481\nFe 0.250 0.317 0.079\nFe 0.750 0.683 0.921\nFe 0.250 0.473 0.679\nFe 0.750 0.527 0.321\nC 0.250 0.892 0.737\nC 0.750 0.108 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ReOs.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.92), 30.5\u00b0(0.06), 35.5\u00b0(1.0), 44.7\u00b0(0.71), 45.8\u00b0(0.42), 46.5\u00b0(0.17), 48.5\u00b0(0.21), 66.8\u00b0(0.13), 67.3\u00b0(0.23), 68.9\u00b0(0.07), 72.8\u00b0(0.07), 78.0\u00b0(0.21), 81.7\u00b0(0.09), 84.0\u00b0(0.27), 85.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67315", "output": "2.80 2.80 5.86\n90 90 90\nBe 0.000 0.000 0.040\nBe 0.500 0.500 0.222\nRe 0.500 0.500 0.770\nOs 0.000 0.000 0.468"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSbF5.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.11), 18.6\u00b0(0.13), 23.0\u00b0(0.83), 23.6\u00b0(1.0), 26.8\u00b0(0.1), 28.2\u00b0(0.46), 28.7\u00b0(0.39), 29.5\u00b0(0.32), 34.8\u00b0(0.24), 36.5\u00b0(0.28), 37.7\u00b0(0.13), 39.9\u00b0(0.16), 43.5\u00b0(0.16), 44.5\u00b0(0.12), 46.4\u00b0(0.11), 47.0\u00b0(0.2), 48.3\u00b0(0.15), 49.3\u00b0(0.12), 53.4\u00b0(0.2), 61.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11321", "output": "5.30 5.03 8.05\n91 76 101\nZn 0.384 0.557 0.222\nZn 0.733 0.574 0.781\nSb 0.043 0.083 0.014\nSb 0.480 0.073 0.514\nF 0.071 0.840 0.789\nF 0.784 -0.023 0.345\nF 0.606 0.876 0.686\nF 0.818 0.257 0.902\nF 0.351 0.326 0.842\nF 0.785 0.394 0.558\nF 0.635 0.741 0.027\nF 0.320 0.658 0.455\nF 0.059 0.482 0.135\nF 0.417 0.179 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmZnHg2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.1), 35.4\u00b0(1.0), 50.9\u00b0(0.18), 63.5\u00b0(0.37), 74.9\u00b0(0.11), 85.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104607", "output": "5.07 5.07 5.07\n60 60 60\nPm 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nHg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoIn5Rh.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.11), 29.7\u00b0(0.3), 30.6\u00b0(0.06), 36.3\u00b0(1.0), 38.7\u00b0(0.58), 48.6\u00b0(0.06), 53.9\u00b0(0.17), 55.9\u00b0(0.19), 63.8\u00b0(0.1), 64.6\u00b0(0.06), 68.5\u00b0(0.33), 77.2\u00b0(0.06), 83.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16877", "output": "4.65 4.65 7.49\n90 90 90\nHo 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nIn 0.500 0.000 0.700\nIn 0.000 0.500 0.300\nIn 0.500 0.000 0.300\nIn 0.000 0.500 0.700\nRh 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCoO5.\nThe XRD pattern shows main peaks at: 7.6\u00b0(0.35), 15.2\u00b0(0.09), 17.9\u00b0(0.05), 18.8\u00b0(1.0), 37.0\u00b0(0.31), 38.7\u00b0(0.06), 44.7\u00b0(0.53), 45.1\u00b0(0.27), 49.1\u00b0(0.07), 58.9\u00b0(0.09), 65.0\u00b0(0.15), 65.6\u00b0(0.08), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124087", "output": "2.85 4.98 11.81\n95 96 89\nLi 0.896 0.298 0.792\nLi 0.306 0.087 0.613\nLi 0.703 0.902 0.406\nLi 0.098 0.700 0.197\nLi 0.496 0.504 0.992\nLi 0.397 0.801 0.794\nMn 0.997 0.991 0.994\nMn 0.200 0.402 0.401\nCo 0.600 0.202 0.201\nCo 0.802 0.602 0.604\nO 0.549 0.880 0.099\nO 0.457 0.139 0.913\nO 0.846 0.928 0.692\nO 0.250 0.723 0.500\nO 0.652 0.532 0.305\nO 0.055 0.325 0.110\nO 0.344 0.464 0.687\nO 0.745 0.270 0.490\nO 0.148 0.076 0.297\nO 0.956 0.673 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2NdMn6Si6.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.47), 31.7\u00b0(0.08), 33.9\u00b0(0.67), 36.0\u00b0(1.0), 45.4\u00b0(0.4), 57.8\u00b0(0.28), 66.1\u00b0(0.12), 77.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176477", "output": "4.00 4.00 16.12\n82 82 90\nLa 0.334 0.334 0.332\nLa 0.666 0.666 0.668\nNd -0.000 0.000 0.000\nMn 0.918 0.418 0.164\nMn 0.250 0.750 0.500\nMn 0.582 0.082 0.836\nMn 0.418 0.918 0.164\nMn 0.750 0.250 0.500\nMn 0.082 0.582 0.836\nSi 0.459 0.459 0.083\nSi 0.790 0.790 0.420\nSi 0.122 0.122 0.756\nSi 0.878 0.878 0.244\nSi 0.210 0.210 0.580\nSi 0.541 0.541 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLaO2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.69), 24.7\u00b0(0.77), 31.2\u00b0(1.0), 35.2\u00b0(0.92), 38.2\u00b0(0.37), 40.2\u00b0(0.42), 46.0\u00b0(0.28), 50.6\u00b0(0.28), 52.9\u00b0(0.53), 54.5\u00b0(0.18), 57.1\u00b0(0.15), 60.7\u00b0(0.35), 64.7\u00b0(0.13), 65.2\u00b0(0.26), 70.8\u00b0(0.16), 74.4\u00b0(0.08), 85.1\u00b0(0.13), 86.5\u00b0(0.14), 86.9\u00b0(0.14), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116225", "output": "3.61 3.61 4.71\n90 90 90\nNa 0.500 0.500 0.502\nLa 0.000 0.000 0.003\nO 0.000 0.000 0.502\nO 0.500 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnAsIr.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.63), 40.7\u00b0(1.0), 48.2\u00b0(0.29), 59.0\u00b0(0.16), 64.9\u00b0(0.12), 74.1\u00b0(0.36), 79.5\u00b0(0.1), 88.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75570", "output": "4.43 4.43 4.43\n60 60 60\nSn 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF4.\nThe XRD pattern shows main peaks at: 17.6\u00b0(1.0), 24.1\u00b0(0.26), 25.7\u00b0(0.17), 29.3\u00b0(0.12), 34.3\u00b0(0.06), 38.3\u00b0(0.44), 41.0\u00b0(0.19), 49.4\u00b0(0.25), 51.2\u00b0(0.07), 52.9\u00b0(0.1), 58.5\u00b0(0.06), 60.7\u00b0(0.06), 63.1\u00b0(0.14), 67.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43961", "output": "5.06 5.06 6.11\n90 90 86\nLi 0.629 0.629 0.250\nLi 0.371 0.371 0.750\nV 0.020 0.020 0.250\nV 0.980 0.980 0.750\nF 0.287 0.745 0.250\nF 0.255 0.713 0.750\nF 0.176 0.176 0.521\nF 0.176 0.176 0.979\nF 0.824 0.824 0.479\nF 0.824 0.824 0.021\nF 0.745 0.287 0.250\nF 0.713 0.255 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2As.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.12), 42.0\u00b0(1.0), 46.3\u00b0(0.93), 57.6\u00b0(0.13), 64.3\u00b0(0.28), 67.5\u00b0(0.09), 82.9\u00b0(0.26), 85.8\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13898", "output": "6.79 6.79 2.78\n90 90 119\nCo -0.000 0.667 0.000\nCo 0.333 0.333 0.000\nCo 0.667 -0.000 0.000\nCo -0.000 0.333 0.500\nCo 0.667 0.667 0.500\nCo 0.333 -0.000 0.500\nAs 0.000 0.000 0.500\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BI2.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.99), 25.0\u00b0(0.96), 27.0\u00b0(0.48), 33.4\u00b0(1.0), 35.0\u00b0(0.5), 42.8\u00b0(0.15), 44.4\u00b0(0.14), 46.5\u00b0(0.13), 48.6\u00b0(0.21), 51.7\u00b0(0.36), 52.8\u00b0(0.15), 55.7\u00b0(0.05), 56.6\u00b0(0.13), 60.6\u00b0(0.08), 63.4\u00b0(0.1), 66.3\u00b0(0.11), 70.3\u00b0(0.07), 72.5\u00b0(0.08), 74.8\u00b0(0.1), 84.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117501", "output": "4.22 4.08 7.81\n90 57 90\nB 0.358 0.000 0.075\nI 0.004 0.000 -0.072\nI 0.038 0.000 0.397"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNpNO.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.55), 26.0\u00b0(0.53), 31.8\u00b0(1.0), 36.6\u00b0(0.28), 37.1\u00b0(0.54), 41.5\u00b0(0.28), 45.4\u00b0(0.24), 53.1\u00b0(0.38), 53.4\u00b0(0.17), 56.9\u00b0(0.13), 60.4\u00b0(0.11), 62.9\u00b0(0.16), 63.6\u00b0(0.29), 66.5\u00b0(0.19), 69.3\u00b0(0.07), 72.7\u00b0(0.14), 79.0\u00b0(0.06), 87.1\u00b0(0.14), 87.7\u00b0(0.06), 89.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159636", "output": "4.85 4.85 4.91\n90 90 90\nCa 0.250 0.250 0.000\nCa 0.750 0.750 -0.000\nNp 0.750 0.250 0.500\nNp 0.250 0.750 0.500\nN 0.750 0.750 0.500\nN 0.250 0.250 0.500\nO 0.750 0.250 0.000\nO 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgAsO3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.74), 23.8\u00b0(1.0), 31.2\u00b0(0.5), 34.8\u00b0(0.19), 36.4\u00b0(0.52), 40.9\u00b0(0.35), 42.2\u00b0(0.19), 43.9\u00b0(0.17), 48.6\u00b0(0.16), 51.2\u00b0(0.59), 51.9\u00b0(0.11), 55.8\u00b0(0.11), 56.9\u00b0(0.13), 58.3\u00b0(0.17), 62.2\u00b0(0.15), 65.4\u00b0(0.15), 68.5\u00b0(0.15), 76.3\u00b0(0.13), 87.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13100", "output": "4.94 4.94 7.73\n90 90 119\nHg 0.000 0.000 0.167\nHg 0.000 0.000 0.833\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500\nO -0.000 0.621 0.365\nO 0.621 -0.000 0.365\nO 0.379 0.379 0.365\nO 0.379 0.000 0.635\nO 0.621 0.621 0.635\nO 0.000 0.379 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.07), 25.5\u00b0(0.17), 26.1\u00b0(0.2), 29.9\u00b0(1.0), 33.6\u00b0(0.54), 36.0\u00b0(0.18), 43.4\u00b0(0.14), 44.0\u00b0(0.11), 47.7\u00b0(0.22), 52.3\u00b0(0.2), 53.7\u00b0(0.42), 54.7\u00b0(0.1), 57.9\u00b0(0.13), 58.7\u00b0(0.16), 59.3\u00b0(0.07), 59.8\u00b0(0.12), 61.2\u00b0(0.08), 64.0\u00b0(0.19), 67.7\u00b0(0.11), 80.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9154", "output": "4.83 4.90 5.06\n90 99 90\nTi 0.722 0.553 0.286\nTi 0.278 0.053 0.214\nTi 0.278 0.447 0.714\nTi 0.722 0.947 0.786\nO 0.556 0.258 0.031\nO 0.444 0.758 0.469\nO 0.444 0.742 0.969\nO 0.556 0.242 0.531\nO 0.935 0.674 0.652\nO 0.065 0.174 0.848\nO 0.065 0.326 0.348\nO 0.935 0.826 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KIn2Ga2.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.4), 20.2\u00b0(0.15), 29.6\u00b0(0.15), 30.7\u00b0(1.0), 37.9\u00b0(0.55), 40.9\u00b0(0.55), 43.0\u00b0(0.14), 46.4\u00b0(0.06), 54.7\u00b0(0.17), 61.4\u00b0(0.11), 64.0\u00b0(0.23), 70.4\u00b0(0.2), 76.3\u00b0(0.11), 81.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105944", "output": "6.76 6.76 6.76\n138 138 59\nK 0.000 0.000 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nGa 0.391 0.391 0.000\nGa 0.609 0.609 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CoO4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.11), 28.4\u00b0(0.07), 31.9\u00b0(1.0), 33.5\u00b0(0.72), 43.2\u00b0(0.31), 44.5\u00b0(0.24), 48.1\u00b0(0.39), 55.7\u00b0(0.17), 58.8\u00b0(0.4), 66.6\u00b0(0.17), 70.3\u00b0(0.11), 80.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17454", "output": "3.79 3.79 6.83\n106 106 90\nSr 0.644 0.644 0.287\nSr 0.356 0.356 0.713\nCo 0.000 0.000 0.000\nO 0.843 0.843 0.685\nO 0.157 0.157 0.315\nO 0.000 0.500 0.000\nO 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3Cd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.06), 37.9\u00b0(1.0), 44.0\u00b0(0.35), 64.1\u00b0(0.23), 76.8\u00b0(0.23), 81.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37605", "output": "5.03 5.03 5.03\n131 131 70\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nZn 0.500 0.500 0.000\nCd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Mn3O8.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.14), 18.7\u00b0(1.0), 22.0\u00b0(0.06), 24.7\u00b0(0.12), 27.1\u00b0(0.1), 37.1\u00b0(0.38), 44.8\u00b0(0.97), 49.0\u00b0(0.11), 59.0\u00b0(0.14), 64.7\u00b0(0.24), 65.7\u00b0(0.23), 69.0\u00b0(0.13), 83.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148139", "output": "5.68 4.92 5.01\n70 90 90\nLi 0.500 -0.000 0.500\nLi 0.737 0.500 0.500\nLi 0.000 -0.000 0.500\nLi 0.263 0.500 0.500\nLi 0.500 0.500 -0.000\nMn 0.257 0.000 0.000\nMn 0.743 0.000 0.000\nMn 0.000 0.500 -0.000\nO 0.237 0.751 0.775\nO 0.500 0.225 0.766\nO 0.763 0.751 0.775\nO 0.000 0.246 0.777\nO 0.763 0.249 0.225\nO 0.000 0.754 0.223\nO 0.237 0.249 0.225\nO 0.500 0.775 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSi2O6.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.16), 24.9\u00b0(1.0), 37.5\u00b0(0.07), 46.9\u00b0(0.16), 54.6\u00b0(0.06), 64.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47085", "output": "5.35 5.59 5.39\n90 119 90\nLi 0.000 0.667 0.000\nFe 0.500 0.667 0.000\nSi -0.000 0.332 0.500\nSi 0.500 0.001 0.500\nO 0.634 0.835 0.787\nO 0.154 0.499 0.787\nO 0.242 0.167 0.484\nO 0.758 0.167 0.516\nO 0.846 0.499 0.213\nO 0.366 0.835 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5MnO4.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.3), 21.4\u00b0(0.69), 21.7\u00b0(1.0), 24.5\u00b0(0.3), 25.1\u00b0(0.56), 28.0\u00b0(0.52), 30.2\u00b0(0.12), 35.4\u00b0(0.54), 36.3\u00b0(0.21), 37.6\u00b0(0.15), 40.5\u00b0(0.16), 41.5\u00b0(0.28), 42.5\u00b0(0.29), 45.3\u00b0(0.2), 47.4\u00b0(0.26), 50.2\u00b0(0.22), 53.2\u00b0(0.18), 59.1\u00b0(0.21), 63.5\u00b0(0.17), 64.6\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44243", "output": "4.96 5.07 7.27\n90 90 90\nLi 0.940 0.079 0.326\nLi 0.275 0.419 0.815\nLi 0.275 0.419 0.185\nLi 0.440 0.921 0.826\nLi 0.440 0.921 0.174\nLi 0.230 0.668 0.500\nLi 0.775 0.581 0.315\nLi 0.775 0.581 0.685\nLi 0.940 0.079 0.674\nLi 0.730 0.332 0.000\nMn 0.981 0.846 0.000\nMn 0.481 0.154 0.500\nO 0.100 0.757 0.759\nO 0.632 0.700 0.000\nO 0.620 0.809 0.500\nO 0.600 0.243 0.259\nO 0.600 0.243 0.741\nO 0.132 0.300 0.500\nO 0.120 0.191 0.000\nO 0.100 0.757 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7S.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.08), 14.7\u00b0(0.07), 31.9\u00b0(1.0), 39.8\u00b0(0.51), 49.5\u00b0(0.3), 53.0\u00b0(0.12), 54.2\u00b0(0.2), 58.2\u00b0(0.17), 60.3\u00b0(0.16), 61.7\u00b0(0.07), 67.3\u00b0(0.11), 75.5\u00b0(0.08), 84.4\u00b0(0.12), 85.7\u00b0(0.06), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129999", "output": "3.57 6.01 6.91\n90 90 90\nPu 0.738 0.262 0.245\nPu 0.000 0.500 0.000\nPu 0.738 0.738 0.755\nPu 0.500 0.000 0.000\nPu 0.262 0.262 0.755\nPu 0.500 0.500 0.500\nPu 0.262 0.738 0.245\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Se4.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.09), 26.2\u00b0(1.0), 27.4\u00b0(0.08), 43.5\u00b0(0.48), 51.2\u00b0(0.27), 51.7\u00b0(0.14), 62.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3498", "output": "5.92 5.92 7.19\n114 114 90\nCd 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nSe 0.861 0.909 0.277\nSe 0.632 0.139 0.723\nSe 0.091 0.584 0.723\nSe 0.416 0.368 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MgTc.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.41), 25.9\u00b0(0.1), 30.4\u00b0(1.0), 31.8\u00b0(0.68), 36.9\u00b0(0.2), 40.4\u00b0(0.11), 48.6\u00b0(0.36), 53.2\u00b0(0.36), 55.8\u00b0(0.09), 62.5\u00b0(0.13), 63.3\u00b0(0.27), 68.8\u00b0(0.05), 74.9\u00b0(0.23), 78.6\u00b0(0.05), 86.5\u00b0(0.07), 87.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63957", "output": "6.89 6.89 6.89\n60 60 60\nBa 0.122 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.122 0.626\nBa 0.626 0.626 0.122\nMg 0.250 0.250 0.250\nTc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCo12B6.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.07), 32.8\u00b0(0.44), 41.5\u00b0(0.53), 41.8\u00b0(1.0), 47.2\u00b0(0.21), 50.0\u00b0(0.21), 51.2\u00b0(0.08), 58.9\u00b0(0.2), 62.3\u00b0(0.17), 78.3\u00b0(0.09), 87.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176238", "output": "5.97 5.97 5.97\n104 104 104\nCe 0.000 -0.000 0.000\nCo 0.866 0.134 0.500\nCo 0.134 0.500 0.866\nCo 0.500 0.866 0.134\nCo 0.866 0.500 0.134\nCo 0.500 0.134 0.866\nCo 0.134 0.866 0.500\nCo 0.814 0.546 0.546\nCo 0.546 0.546 0.814\nCo 0.546 0.814 0.546\nCo 0.186 0.454 0.454\nCo 0.454 0.454 0.186\nCo 0.454 0.186 0.454\nB 0.327 0.769 0.769\nB 0.769 0.769 0.327\nB 0.769 0.327 0.769\nB 0.673 0.231 0.231\nB 0.231 0.231 0.673\nB 0.231 0.673 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2DyUO6.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.23), 29.1\u00b0(1.0), 41.6\u00b0(0.3), 51.6\u00b0(0.4), 60.3\u00b0(0.19), 68.3\u00b0(0.18), 75.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105904", "output": "6.14 6.14 6.14\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nDy 0.500 0.500 0.500\nU 0.000 0.000 0.000\nO 0.754 0.246 0.246\nO 0.246 0.754 0.754\nO 0.246 0.754 0.246\nO 0.754 0.246 0.754\nO 0.246 0.246 0.754\nO 0.754 0.754 0.246"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCr.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.18), 39.2\u00b0(1.0), 56.6\u00b0(0.16), 71.0\u00b0(0.3), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127338", "output": "3.25 3.25 3.25\n90 90 90\nMg 0.500 0.500 0.500\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNb2Te4.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.15), 26.4\u00b0(0.08), 29.2\u00b0(0.26), 29.5\u00b0(0.47), 30.2\u00b0(1.0), 31.0\u00b0(0.15), 35.9\u00b0(0.19), 36.3\u00b0(0.12), 37.2\u00b0(0.16), 38.3\u00b0(0.48), 40.8\u00b0(0.09), 41.2\u00b0(0.12), 46.7\u00b0(0.33), 48.5\u00b0(0.25), 48.8\u00b0(0.16), 49.2\u00b0(0.13), 54.2\u00b0(0.15), 57.8\u00b0(0.15), 70.4\u00b0(0.1), 75.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155204", "output": "7.76 7.76 6.81\n115 115 28\nMn -0.000 -0.000 0.000\nNb 0.255 0.255 0.325\nNb 0.745 0.745 0.675\nTe 0.360 0.360 0.027\nTe 0.100 0.100 0.446\nTe 0.900 0.900 0.554\nTe 0.640 0.640 0.973"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnP.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 25.9\u00b0(0.07), 33.8\u00b0(0.65), 39.2\u00b0(0.1), 40.9\u00b0(0.65), 44.5\u00b0(0.36), 46.5\u00b0(0.15), 50.9\u00b0(0.14), 57.3\u00b0(0.05), 60.8\u00b0(0.1), 62.9\u00b0(0.09), 64.8\u00b0(0.12), 66.4\u00b0(0.06), 71.8\u00b0(0.05), 75.1\u00b0(0.12), 79.5\u00b0(0.17), 85.0\u00b0(0.07), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2385", "output": "4.07 4.07 6.89\n90 90 90\nNa 0.000 0.500 0.644\nNa 0.500 0.000 0.356\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.000\nP 0.500 0.000 0.785\nP 0.000 0.500 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTmCu2.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.2), 37.2\u00b0(1.0), 46.0\u00b0(0.06), 53.6\u00b0(0.16), 60.6\u00b0(0.09), 67.1\u00b0(0.34), 79.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38679", "output": "4.83 4.83 4.83\n60 60 60\nHo 0.250 0.250 0.250\nTm 0.750 0.750 0.750\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSi2Ru2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.29), 35.6\u00b0(1.0), 37.5\u00b0(0.15), 43.1\u00b0(0.38), 52.5\u00b0(0.09), 56.9\u00b0(0.16), 58.5\u00b0(0.17), 62.6\u00b0(0.12), 66.5\u00b0(0.16), 74.2\u00b0(0.22), 75.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15252", "output": "4.19 4.19 5.64\n111 111 90\nTb 0.000 0.000 0.000\nSi 0.632 0.632 0.263\nSi 0.368 0.368 0.737\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSmZn2.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.15), 34.8\u00b0(1.0), 50.0\u00b0(0.16), 56.4\u00b0(0.06), 62.4\u00b0(0.36), 73.5\u00b0(0.1), 83.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38146", "output": "5.16 5.16 5.16\n60 60 60\nNd 0.250 0.250 0.250\nSm 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiSmCl6.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.84), 17.3\u00b0(1.0), 24.5\u00b0(0.41), 28.9\u00b0(0.7), 35.0\u00b0(0.88), 39.3\u00b0(0.07), 50.3\u00b0(0.58), 62.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99720", "output": "7.26 7.26 7.26\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nCl 0.741 0.259 0.259\nCl 0.259 0.259 0.741\nCl 0.259 0.741 0.741\nCl 0.259 0.741 0.259\nCl 0.741 0.259 0.741\nCl 0.741 0.741 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2BaSr.\nThe XRD pattern shows main peaks at: 27.9\u00b0(1.0), 39.9\u00b0(0.19), 49.4\u00b0(0.4), 57.7\u00b0(0.13), 65.3\u00b0(0.17), 79.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37544", "output": "6.39 6.39 6.39\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nBa 0.250 0.250 0.250\nSr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMnO3.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.11), 19.8\u00b0(0.1), 22.5\u00b0(0.2), 31.3\u00b0(1.0), 32.9\u00b0(0.79), 38.0\u00b0(0.22), 46.0\u00b0(0.4), 50.8\u00b0(0.37), 54.8\u00b0(0.12), 57.7\u00b0(0.39), 58.7\u00b0(0.31), 68.4\u00b0(0.1), 68.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102844", "output": "5.45 5.45 5.72\n89 61 59\nZr 0.710 0.145 0.435\nZr 0.290 0.855 0.565\nMn 0.724 0.638 0.914\nMn 0.276 0.362 0.086\nO 0.505 0.447 0.258\nO 0.790 0.763 0.258\nO 0.189 0.048 0.258\nO 0.811 0.952 0.742\nO 0.210 0.237 0.742\nO 0.495 0.553 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SnH6O6.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.87), 18.9\u00b0(0.63), 21.4\u00b0(0.55), 30.0\u00b0(0.29), 30.8\u00b0(0.15), 35.7\u00b0(1.0), 36.3\u00b0(0.06), 37.2\u00b0(0.05), 43.5\u00b0(0.07), 48.5\u00b0(0.12), 49.5\u00b0(0.47), 53.3\u00b0(0.24), 57.1\u00b0(0.22), 65.9\u00b0(0.15), 67.6\u00b0(0.14), 75.7\u00b0(0.13), 89.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85687", "output": "5.82 5.82 5.82\n61 61 61\nNa 0.667 0.667 0.667\nNa 0.333 0.333 0.333\nSn 0.000 0.000 0.000\nH 0.869 0.386 0.189\nH 0.386 0.189 0.869\nH 0.189 0.869 0.386\nH 0.131 0.614 0.811\nH 0.614 0.811 0.131\nH 0.811 0.131 0.614\nO 0.376 0.084 0.785\nO 0.084 0.785 0.376\nO 0.785 0.376 0.084\nO 0.624 0.916 0.215\nO 0.916 0.215 0.624\nO 0.215 0.624 0.916"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3GaO6.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.15), 23.1\u00b0(0.08), 30.9\u00b0(1.0), 31.2\u00b0(0.41), 31.6\u00b0(0.17), 32.6\u00b0(0.12), 33.3\u00b0(0.21), 35.9\u00b0(0.07), 46.6\u00b0(0.23), 47.3\u00b0(0.17), 52.0\u00b0(0.2), 55.7\u00b0(0.05), 58.0\u00b0(0.14), 61.0\u00b0(0.17), 62.5\u00b0(0.08), 63.2\u00b0(0.13), 74.5\u00b0(0.05), 81.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166542", "output": "5.38 7.03 7.03\n102 90 90\nEr 0.070 0.602 0.398\nEr 0.570 0.398 0.602\nEr 0.021 0.088 0.298\nEr 0.521 0.912 0.702\nEr 0.021 0.702 0.912\nEr 0.521 0.298 0.088\nGa 0.492 0.807 0.193\nGa 0.992 0.193 0.807\nO 0.833 0.783 0.217\nO 0.333 0.217 0.783\nO 0.344 0.963 0.037\nO 0.844 0.037 0.963\nO 0.295 0.322 0.357\nO 0.795 0.678 0.643\nO 0.295 0.643 0.678\nO 0.795 0.357 0.322\nO 0.809 0.424 0.895\nO 0.309 0.576 0.105\nO 0.809 0.105 0.576\nO 0.309 0.895 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy4Sb3.\nThe XRD pattern shows main peaks at: 30.8\u00b0(1.0), 36.7\u00b0(0.76), 48.7\u00b0(0.16), 50.8\u00b0(0.24), 62.5\u00b0(0.13), 64.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20244", "output": "7.94 7.94 7.94\n109 109 109\nDy 0.145 0.145 0.145\nDy 0.855 0.500 0.000\nDy -0.000 0.855 0.500\nDy 0.500 -0.000 0.855\nDy -0.000 0.355 0.500\nDy 0.500 -0.000 0.355\nDy 0.355 0.500 0.000\nDy 0.645 0.645 0.645\nSb 0.250 0.625 0.375\nSb 0.375 0.250 0.625\nSb 0.125 0.750 0.875\nSb 0.875 0.125 0.750\nSb 0.625 0.375 0.250\nSb 0.750 0.875 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgVO3.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.99), 18.9\u00b0(0.28), 24.3\u00b0(0.11), 25.5\u00b0(1.0), 34.1\u00b0(0.28), 35.7\u00b0(0.52), 49.0\u00b0(0.41), 51.0\u00b0(0.25), 52.3\u00b0(0.17), 56.0\u00b0(0.14), 62.1\u00b0(0.17), 65.2\u00b0(0.25), 71.7\u00b0(0.06), 73.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27139", "output": "5.27 5.25 5.75\n90 117 90\nMg 0.575 0.013 0.151\nMg 0.425 0.513 0.849\nV 0.929 0.013 0.859\nV 0.071 0.513 0.141\nO 0.238 0.263 -0.000\nO 0.762 0.763 0.000\nO 0.762 0.263 -0.000\nO 0.238 0.763 0.000\nO 0.766 0.013 0.531\nO 0.234 0.513 0.469"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H6PbCI3N.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 19.4\u00b0(0.05), 24.1\u00b0(0.11), 24.6\u00b0(0.11), 28.0\u00b0(0.55), 28.4\u00b0(0.39), 31.0\u00b0(0.18), 31.7\u00b0(0.45), 39.4\u00b0(0.13), 40.3\u00b0(0.47), 42.5\u00b0(0.09), 49.3\u00b0(0.13), 50.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7112", "output": "6.36 6.29 6.39\n90 88 89\nH 0.423 0.500 0.277\nH 0.305 0.643 0.494\nH 0.305 0.357 0.494\nH 0.689 0.634 0.514\nH 0.689 0.366 0.514\nH 0.582 0.500 0.715\nPb 0.955 1.000 0.982\nC 0.393 0.500 0.447\nI 0.912 1.000 0.479\nI 0.923 0.500 0.018\nI 0.441 1.000 0.940\nN 0.599 0.500 0.554"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGa2Hg2.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 25.5\u00b0(0.07), 29.0\u00b0(0.19), 30.8\u00b0(0.21), 33.4\u00b0(0.38), 39.0\u00b0(0.55), 40.4\u00b0(0.59), 44.1\u00b0(0.34), 50.0\u00b0(0.26), 53.6\u00b0(0.07), 60.2\u00b0(0.32), 64.1\u00b0(0.2), 70.8\u00b0(0.07), 74.2\u00b0(0.07), 77.5\u00b0(0.1), 78.5\u00b0(0.18), 85.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158248", "output": "7.57 7.57 7.57\n148 148 45\nNa 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nHg 0.397 0.397 0.000\nHg 0.603 0.603 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTaCN.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 39.9\u00b0(0.76), 57.7\u00b0(0.35), 68.9\u00b0(0.37), 72.5\u00b0(0.13), 86.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188443", "output": "5.55 5.55 5.55\n33 33 33\nC 0.998 0.998 0.998\nN 0.501 0.501 0.501\nHf 0.747 0.747 0.747\nTa 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2NiSn4.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.07), 30.1\u00b0(0.14), 31.6\u00b0(1.0), 36.1\u00b0(0.17), 39.6\u00b0(0.29), 50.5\u00b0(0.11), 51.7\u00b0(0.05), 54.6\u00b0(0.11), 57.2\u00b0(0.14), 65.9\u00b0(0.08), 66.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110227", "output": "9.20 9.20 4.55\n90 90 151\nLa 0.108 0.892 0.500\nLa 0.898 0.102 0.000\nNi 0.314 0.686 0.500\nSn 0.455 0.545 0.500\nSn 0.561 0.439 0.000\nSn 0.745 0.255 0.500\nSn 0.246 0.754 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcBi4.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.81), 32.8\u00b0(1.0), 34.3\u00b0(0.83), 39.9\u00b0(0.33), 43.6\u00b0(0.25), 52.6\u00b0(0.38), 57.7\u00b0(0.36), 60.6\u00b0(0.18), 68.0\u00b0(0.13), 68.9\u00b0(0.35), 72.4\u00b0(0.08), 75.0\u00b0(0.11), 81.8\u00b0(0.26), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65067", "output": "6.40 6.40 6.40\n60 60 60\nBe 0.000 0.000 0.000\nTc 0.250 0.250 0.250\nBi 0.124 0.625 0.625\nBi 0.625 0.625 0.625\nBi 0.625 0.124 0.625\nBi 0.625 0.625 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgO3.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.08), 30.2\u00b0(1.0), 43.2\u00b0(0.35), 53.6\u00b0(0.4), 62.7\u00b0(0.21), 71.2\u00b0(0.16), 79.2\u00b0(0.07), 87.0\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38341", "output": "4.19 4.19 4.19\n90 90 90\nRb 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSb.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 43.9\u00b0(0.61), 46.8\u00b0(0.56), 57.6\u00b0(0.2), 59.8\u00b0(0.17), 66.1\u00b0(0.17), 77.3\u00b0(0.16), 79.2\u00b0(0.08), 84.9\u00b0(0.16), 86.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14996", "output": "3.88 3.88 5.22\n90 90 120\nCo 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nSb 0.333 0.667 0.750\nSb 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2MgSe4.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.65), 25.7\u00b0(0.53), 31.1\u00b0(1.0), 40.7\u00b0(0.08), 44.5\u00b0(0.8), 55.3\u00b0(0.26), 64.8\u00b0(0.14), 73.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11405", "output": "8.14 8.14 8.14\n60 60 60\nTm 0.500 0.500 0.500\nTm 0.500 0.000 0.500\nTm -0.000 0.500 0.500\nTm 0.500 0.500 -0.000\nMg 0.875 0.875 0.875\nMg 0.125 0.125 0.125\nSe 0.255 0.255 0.735\nSe 0.745 0.745 0.745\nSe 0.745 0.745 0.265\nSe 0.255 0.735 0.255\nSe 0.255 0.255 0.255\nSe 0.265 0.745 0.745\nSe 0.745 0.265 0.745\nSe 0.735 0.255 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAl2.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.29), 32.2\u00b0(0.84), 38.0\u00b0(1.0), 39.7\u00b0(0.11), 57.4\u00b0(0.3), 61.3\u00b0(0.33), 67.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190744", "output": "5.56 5.56 5.56\n59 60 60\nY 0.500 0.500 0.500\nY 0.750 0.750 0.750\nAl 0.625 0.125 0.125\nAl 0.125 0.625 0.125\nAl 0.125 0.125 0.625\nAl 0.125 0.125 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyFeGe2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.1), 26.9\u00b0(0.06), 30.8\u00b0(0.2), 32.4\u00b0(0.07), 34.5\u00b0(1.0), 39.0\u00b0(0.29), 41.0\u00b0(0.05), 43.0\u00b0(0.27), 43.8\u00b0(0.25), 49.0\u00b0(0.1), 54.6\u00b0(0.12), 56.4\u00b0(0.16), 60.1\u00b0(0.15), 63.0\u00b0(0.16), 67.8\u00b0(0.08), 71.9\u00b0(0.11), 73.3\u00b0(0.11), 74.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90891", "output": "4.21 4.14 8.54\n104 90 90\nDy 0.750 0.109 0.218\nDy 0.250 0.891 0.782\nFe 0.750 0.319 0.637\nFe 0.250 0.681 0.363\nGe 0.750 0.455 0.910\nGe 0.250 0.545 0.090\nGe 0.750 0.749 0.498\nGe 0.250 0.251 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCr5Te8.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.07), 9.5\u00b0(0.13), 11.3\u00b0(0.08), 29.0\u00b0(1.0), 30.4\u00b0(0.53), 30.9\u00b0(0.24), 34.5\u00b0(0.21), 36.5\u00b0(0.19), 37.1\u00b0(0.1), 41.7\u00b0(0.19), 44.2\u00b0(0.07), 45.4\u00b0(0.21), 46.0\u00b0(0.4), 50.1\u00b0(0.12), 52.9\u00b0(0.14), 53.5\u00b0(0.06), 54.8\u00b0(0.19), 55.4\u00b0(0.09), 55.9\u00b0(0.08), 78.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153087", "output": "10.40 10.40 9.61\n75 75 22\nRb 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nCr 0.658 0.658 0.016\nCr 0.342 0.342 0.984\nCr 0.704 0.704 0.668\nCr 0.296 0.296 0.332\nTe 0.427 0.427 0.163\nTe 0.573 0.573 0.837\nTe 0.912 0.912 0.826\nTe 0.088 0.088 0.174\nTe 0.830 0.830 0.493\nTe 0.170 0.170 0.507\nTe 0.761 0.761 0.158\nTe 0.239 0.239 0.842"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNi2P4.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.18), 26.8\u00b0(0.55), 27.5\u00b0(0.52), 30.5\u00b0(0.09), 33.9\u00b0(0.55), 34.3\u00b0(0.62), 36.2\u00b0(1.0), 38.8\u00b0(0.11), 52.3\u00b0(0.21), 52.8\u00b0(0.14), 53.7\u00b0(0.27), 54.5\u00b0(0.29), 55.2\u00b0(0.15), 56.4\u00b0(0.2), 56.8\u00b0(0.12), 62.8\u00b0(0.08), 63.4\u00b0(0.09), 63.8\u00b0(0.08), 83.2\u00b0(0.09), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54969", "output": "5.50 5.50 5.50\n105 107 115\nBa 0.000 0.000 0.000\nNi 0.265 0.765 0.500\nNi 0.735 0.235 0.500\nP 0.251 0.500 0.751\nP 0.749 0.500 0.249\nP 0.500 0.739 0.239\nP 0.500 0.261 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3In.\nThe XRD pattern shows main peaks at: 25.6\u00b0(1.0), 29.6\u00b0(0.52), 42.4\u00b0(0.38), 50.2\u00b0(0.42), 52.5\u00b0(0.12), 61.5\u00b0(0.06), 67.7\u00b0(0.19), 69.7\u00b0(0.17), 77.5\u00b0(0.13), 83.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38232", "output": "6.03 6.03 6.03\n90 90 90\nRb 0.000 0.500 0.500\nRb 0.500 0.000 0.500\nRb 0.500 0.500 0.000\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCr2N2.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.47), 24.2\u00b0(0.1), 29.5\u00b0(0.49), 33.5\u00b0(0.06), 34.5\u00b0(0.61), 38.5\u00b0(0.18), 41.8\u00b0(1.0), 49.6\u00b0(0.36), 52.7\u00b0(0.09), 57.5\u00b0(0.07), 58.8\u00b0(0.12), 63.3\u00b0(0.05), 66.8\u00b0(0.39), 70.5\u00b0(0.06), 72.8\u00b0(0.1), 80.9\u00b0(0.1), 83.1\u00b0(0.08), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8335", "output": "3.67 3.67 5.34\n90 90 90\nZn 0.000 0.000 0.250\nCr 0.500 0.500 0.001\nCr 0.500 0.500 0.499\nN 0.500 0.000 0.484\nN 0.000 0.500 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg5.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.11), 30.3\u00b0(0.2), 35.1\u00b0(1.0), 47.0\u00b0(0.11), 53.9\u00b0(0.12), 63.0\u00b0(0.14), 66.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93320", "output": "5.89 5.89 5.12\n90 90 120\nCa 0.000 0.000 0.500\nMg 0.000 0.604 0.000\nMg 0.604 0.000 0.000\nMg 0.396 0.396 0.000\nMg 0.667 0.333 0.500\nMg 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWS.\nThe XRD pattern shows main peaks at: 2.5\u00b0(1.0), 5.0\u00b0(0.36), 7.4\u00b0(0.14), 12.4\u00b0(0.08), 29.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29048", "output": "3.47 3.47 35.69\n90 90 119\nTe 0.333 0.667 0.340\nTe 0.333 0.667 0.709\nTe 0.667 0.333 0.034\nTe 0.667 0.333 0.137\nTe 0.333 0.667 0.236\nTe 0.333 0.667 0.605\nMo 0.333 0.667 0.085\nMo 0.333 0.667 0.472\nW 0.667 0.333 0.288\nW 0.667 0.333 0.657\nS 0.667 0.333 0.431\nS 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoNi2.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.14), 35.7\u00b0(0.6), 42.1\u00b0(1.0), 44.0\u00b0(0.15), 64.0\u00b0(0.23), 68.4\u00b0(0.29), 75.5\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18934", "output": "5.04 5.04 5.04\n60 60 60\nHo 0.125 0.125 0.125\nHo 0.875 0.875 0.875\nNi 0.500 0.000 0.500\nNi 0.000 0.500 0.500\nNi 0.500 0.500 0.500\nNi 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuIr2.\nThe XRD pattern shows main peaks at: 33.9\u00b0(0.33), 40.0\u00b0(1.0), 41.9\u00b0(0.31), 60.7\u00b0(0.12), 64.8\u00b0(0.33), 71.4\u00b0(0.27), 85.1\u00b0(0.1), 86.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15079", "output": "5.29 5.29 5.29\n60 60 60\nPu 0.875 0.875 0.875\nPu 0.125 0.125 0.125\nIr 0.500 0.500 0.500\nIr 0.500 0.500 -0.000\nIr -0.000 0.500 0.500\nIr 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSn2O4.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.83), 32.2\u00b0(1.0), 33.6\u00b0(0.54), 34.0\u00b0(0.17), 39.1\u00b0(0.89), 51.4\u00b0(0.15), 56.2\u00b0(0.42), 56.8\u00b0(0.4), 70.6\u00b0(0.14), 84.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58105", "output": "6.49 6.49 6.49\n60 60 60\nAl 0.623 0.623 0.623\nAl 0.377 0.377 0.377\nSn 0.000 0.500 0.000\nSn 0.000 0.000 0.000\nSn 0.500 0.000 0.000\nSn 0.000 0.000 0.500\nO 0.283 0.736 0.736\nO 0.264 0.264 0.717\nO 0.264 0.717 0.264\nO 0.261 0.261 0.261\nO 0.736 0.736 0.283\nO 0.717 0.264 0.264\nO 0.736 0.283 0.736\nO 0.739 0.739 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O3F9.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 33.8\u00b0(0.14), 35.2\u00b0(0.06), 40.8\u00b0(0.17), 49.5\u00b0(0.15), 55.0\u00b0(0.17), 56.8\u00b0(0.09), 63.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42804", "output": "5.11 5.30 8.82\n74 90 61\nV 0.716 0.530 0.249\nV 0.495 0.970 0.501\nV 0.271 0.510 0.747\nV 0.030 0.990 0.003\nO 0.537 0.750 0.375\nO 0.408 0.757 0.084\nO 0.415 0.743 0.666\nF 0.929 0.744 0.574\nF 0.922 0.756 0.176\nF 0.971 0.265 0.123\nF 0.580 0.244 0.326\nF 0.577 0.245 0.931\nF 0.486 0.235 0.627\nF 0.017 0.750 0.875\nF 0.072 0.255 0.819\nF 0.074 0.256 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrInNi2.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.07), 40.4\u00b0(1.0), 58.5\u00b0(0.16), 73.5\u00b0(0.32), 87.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17814", "output": "4.46 4.46 4.46\n60 60 60\nZr 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLu.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.6), 25.5\u00b0(0.35), 29.1\u00b0(0.43), 31.9\u00b0(1.0), 39.1\u00b0(0.36), 49.1\u00b0(0.31), 51.6\u00b0(0.16), 52.3\u00b0(0.05), 53.4\u00b0(0.12), 58.4\u00b0(0.22), 61.0\u00b0(0.11), 62.0\u00b0(0.14), 66.6\u00b0(0.08), 74.0\u00b0(0.09), 74.5\u00b0(0.09), 76.6\u00b0(0.09), 84.8\u00b0(0.13), 89.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39194", "output": "3.54 3.54 7.00\n90 90 120\nK 0.333 0.667 0.000\nLu 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCa2Ag.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.36), 23.0\u00b0(0.06), 32.8\u00b0(1.0), 38.7\u00b0(0.2), 47.1\u00b0(0.18), 51.6\u00b0(0.08), 58.6\u00b0(0.35), 62.5\u00b0(0.06), 68.8\u00b0(0.1), 72.5\u00b0(0.06), 78.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161341", "output": "5.46 5.46 5.46\n60 60 60\nNa 0.750 0.750 0.750\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2RuPt.\nThe XRD pattern shows main peaks at: 37.9\u00b0(1.0), 54.7\u00b0(0.18), 68.5\u00b0(0.36), 81.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41676", "output": "4.75 4.75 4.75\n60 60 60\nLu 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nRu 0.750 0.750 0.750\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPdF2.\nThe XRD pattern shows main peaks at: 29.5\u00b0(1.0), 31.9\u00b0(0.39), 35.3\u00b0(0.66), 48.3\u00b0(0.46), 50.8\u00b0(0.22), 55.4\u00b0(0.22), 59.9\u00b0(0.27), 61.3\u00b0(0.21), 74.7\u00b0(0.07), 77.8\u00b0(0.08), 78.5\u00b0(0.15), 82.3\u00b0(0.06), 83.5\u00b0(0.08), 85.4\u00b0(0.09), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138919", "output": "3.59 3.59 5.61\n90 90 90\nRb 0.500 0.500 0.537\nPd 0.000 0.000 0.027\nF 0.000 0.000 0.424\nF 0.500 0.500 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlI3.\nThe XRD pattern shows main peaks at: 25.5\u00b0(1.0), 26.0\u00b0(0.95), 29.4\u00b0(0.32), 30.0\u00b0(0.45), 42.5\u00b0(0.52), 43.7\u00b0(0.13), 49.8\u00b0(0.18), 50.2\u00b0(0.3), 51.3\u00b0(0.2), 52.3\u00b0(0.12), 53.6\u00b0(0.11), 68.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136886", "output": "4.14 6.08 7.38\n114 73 90\nAl 0.068 0.081 0.939\nI -0.097 0.461 0.272\nI 0.568 0.794 0.939\nI 0.233 0.128 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCu2As.\nThe XRD pattern shows main peaks at: 40.5\u00b0(1.0), 58.6\u00b0(0.16), 73.7\u00b0(0.29), 87.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75464", "output": "4.45 4.45 4.45\n60 60 60\nGa 0.750 0.750 0.750\nCu 0.000 0.000 0.000\nCu 0.250 0.250 0.250\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3SnN.\nThe XRD pattern shows main peaks at: 31.6\u00b0(1.0), 36.6\u00b0(0.57), 52.8\u00b0(0.36), 62.8\u00b0(0.44), 65.9\u00b0(0.13), 77.8\u00b0(0.06), 86.4\u00b0(0.19), 89.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105312", "output": "4.91 4.91 4.91\n90 90 90\nCe 0.500 0.000 0.000\nCe 0.000 0.500 0.000\nCe 0.000 0.000 0.500\nSn 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTi2InH.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.06), 22.8\u00b0(0.24), 29.1\u00b0(0.28), 37.3\u00b0(1.0), 41.6\u00b0(0.41), 46.5\u00b0(0.15), 47.9\u00b0(0.13), 55.8\u00b0(0.1), 60.3\u00b0(0.13), 64.2\u00b0(0.19), 65.3\u00b0(0.06), 68.3\u00b0(0.05), 73.1\u00b0(0.26), 79.4\u00b0(0.12), 80.1\u00b0(0.11), 86.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187500", "output": "4.34 4.34 3.90\n90 90 90\nH 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nTi 0.000 0.500 0.000\nTi 0.500 0.000 0.000\nTa 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VF4.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.86), 21.2\u00b0(0.67), 21.9\u00b0(0.74), 31.0\u00b0(0.37), 35.4\u00b0(0.12), 36.8\u00b0(0.11), 41.3\u00b0(1.0), 42.7\u00b0(0.13), 43.1\u00b0(0.3), 50.7\u00b0(0.09), 54.4\u00b0(0.11), 55.7\u00b0(0.22), 58.0\u00b0(0.05), 58.9\u00b0(0.08), 60.0\u00b0(0.13), 60.8\u00b0(0.18), 64.7\u00b0(0.06), 67.7\u00b0(0.17), 70.5\u00b0(0.08), 77.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102851", "output": "3.05 4.67 10.15\n60 90 90\nV 0.751 0.982 0.255\nV 0.249 0.982 0.755\nF 0.250 0.157 0.873\nF 0.251 0.704 0.368\nF 0.250 0.807 0.637\nF 0.251 0.260 0.143\nF 0.750 0.157 0.373\nF 0.749 0.704 0.868\nF 0.750 0.807 0.137\nF 0.749 0.260 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFeAs.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.09), 29.6\u00b0(0.2), 38.6\u00b0(0.73), 42.4\u00b0(1.0), 45.9\u00b0(0.33), 49.8\u00b0(0.36), 52.5\u00b0(0.66), 70.0\u00b0(0.18), 75.2\u00b0(0.22), 85.0\u00b0(0.31), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150131", "output": "6.05 6.05 3.66\n90 90 119\nV 0.583 0.000 0.500\nV 0.000 0.583 0.500\nV 0.417 0.417 0.500\nFe 0.248 0.000 0.000\nFe 0.000 0.248 0.000\nFe 0.752 0.752 0.000\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.000\nAs -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnS3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.45), 19.1\u00b0(0.56), 24.0\u00b0(1.0), 27.1\u00b0(0.33), 29.0\u00b0(0.14), 30.8\u00b0(0.14), 34.9\u00b0(0.23), 38.7\u00b0(0.51), 40.1\u00b0(0.55), 41.5\u00b0(0.13), 43.5\u00b0(0.14), 46.0\u00b0(0.34), 48.5\u00b0(0.22), 49.1\u00b0(0.13), 52.6\u00b0(0.19), 53.1\u00b0(0.15), 55.9\u00b0(0.17), 63.7\u00b0(0.23), 71.0\u00b0(0.2), 80.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108836", "output": "4.65 4.65 6.16\n90 90 90\nCa 0.500 0.500 0.368\nSn 0.000 0.000 0.808\nS 0.000 0.000 0.195\nS 0.000 0.500 0.634\nS 0.500 0.000 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBH.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 26.0\u00b0(0.34), 34.7\u00b0(0.63), 39.7\u00b0(0.32), 46.2\u00b0(0.15), 48.1\u00b0(0.36), 53.8\u00b0(0.19), 58.8\u00b0(0.15), 62.5\u00b0(0.13), 68.9\u00b0(0.19), 73.3\u00b0(0.08), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119920", "output": "4.54 4.54 3.42\n90 90 120\nSr 0.667 0.333 0.000\nB 0.000 0.000 0.000\nH 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2ZnN2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.07), 22.3\u00b0(0.13), 26.9\u00b0(0.27), 29.2\u00b0(0.57), 33.7\u00b0(0.21), 35.2\u00b0(1.0), 38.4\u00b0(0.41), 43.6\u00b0(0.07), 52.0\u00b0(0.39), 55.5\u00b0(0.2), 61.0\u00b0(0.08), 63.9\u00b0(0.11), 64.8\u00b0(0.21), 66.5\u00b0(0.12), 67.4\u00b0(0.27), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183346", "output": "3.31 3.31 7.99\n90 90 90\nZr 0.500 0.500 0.199\nZr 0.500 0.500 0.801\nZn -0.000 0.000 0.500\nN 0.000 0.500 0.653\nN 0.500 -0.000 0.347"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdCl.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.07), 19.6\u00b0(0.17), 21.8\u00b0(1.0), 29.5\u00b0(0.42), 31.0\u00b0(0.39), 37.0\u00b0(0.51), 43.4\u00b0(0.22), 44.5\u00b0(0.13), 49.0\u00b0(0.07), 50.0\u00b0(0.19), 54.2\u00b0(0.19), 55.4\u00b0(0.09), 59.2\u00b0(0.18), 60.2\u00b0(0.06), 69.3\u00b0(0.05), 73.6\u00b0(0.09), 76.9\u00b0(0.08), 81.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120853", "output": "4.08 4.08 9.08\n90 90 90\nBa 0.000 0.000 0.281\nCd 0.000 0.000 0.672\nCl 0.000 0.000 -0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2Co5Cu5.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.1), 30.5\u00b0(0.29), 36.1\u00b0(0.11), 36.7\u00b0(0.24), 42.1\u00b0(0.42), 42.7\u00b0(0.62), 43.3\u00b0(1.0), 45.1\u00b0(0.53), 48.1\u00b0(0.26), 48.8\u00b0(0.18), 59.5\u00b0(0.11), 62.6\u00b0(0.07), 63.4\u00b0(0.24), 64.0\u00b0(0.09), 69.8\u00b0(0.22), 76.5\u00b0(0.1), 82.0\u00b0(0.13), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143766", "output": "4.02 4.98 8.44\n90 90 90\nY 0.000 0.500 0.000\nY 0.000 0.000 0.500\nCo 0.000 0.500 0.348\nCo 0.000 0.000 0.839\nCo 0.000 0.000 0.161\nCo 0.000 0.500 0.652\nCo 0.500 0.500 0.500\nCu 0.500 0.000 0.000\nCu 0.500 0.750 0.252\nCu 0.500 0.250 0.748\nCu 0.500 0.250 0.252\nCu 0.500 0.750 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2InSe.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.08), 25.8\u00b0(0.37), 30.5\u00b0(1.0), 38.1\u00b0(0.05), 39.3\u00b0(0.28), 47.7\u00b0(0.25), 48.5\u00b0(0.27), 56.8\u00b0(0.1), 63.4\u00b0(0.1), 65.9\u00b0(0.21), 68.0\u00b0(0.08), 74.7\u00b0(0.05), 77.9\u00b0(0.13), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71573", "output": "3.24 3.24 6.91\n90 90 90\nBe 0.000 0.000 0.837\nBe 0.500 0.500 0.250\nIn 0.000 0.000 0.475\nSe 0.500 0.500 0.938"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2P.\nThe XRD pattern shows main peaks at: 40.5\u00b0(1.0), 44.1\u00b0(0.6), 45.5\u00b0(0.44), 52.1\u00b0(0.23), 53.9\u00b0(0.16), 56.2\u00b0(0.19), 75.1\u00b0(0.18), 80.1\u00b0(0.13), 85.6\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173132", "output": "6.09 6.09 3.27\n90 90 120\nMn 0.257 0.257 0.000\nMn 0.743 -0.000 0.000\nMn 0.599 0.599 0.500\nMn -0.000 0.743 0.000\nMn 0.401 0.000 0.500\nMn 0.000 0.401 0.500\nP 0.333 0.667 -0.000\nP 0.000 -0.000 0.500\nP 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 39.2\u00b0(0.31), 56.6\u00b0(0.07), 64.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78446", "output": "3.51 3.51 3.51\n98 98 136\nB 0.595 0.595 0.000\nN 0.095 0.095 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Zr.\nThe XRD pattern shows main peaks at: 32.2\u00b0(1.0), 37.3\u00b0(0.51), 53.8\u00b0(0.36), 64.1\u00b0(0.43), 67.3\u00b0(0.12), 79.6\u00b0(0.05), 88.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110773", "output": "4.82 4.82 4.82\n90 90 90\nDy 0.000 0.500 0.500\nDy 0.500 0.000 0.500\nDy 0.500 0.500 0.000\nZr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMgCu2.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.43), 24.7\u00b0(0.16), 30.8\u00b0(0.13), 39.1\u00b0(1.0), 45.7\u00b0(0.06), 56.6\u00b0(0.3), 71.1\u00b0(0.34), 84.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-97602", "output": "4.59 4.59 8.50\n90 90 120\nCe 0.667 0.333 0.750\nCe 0.333 0.667 0.250\nMg 0.000 0.000 0.500\nMg 0.000 0.000 0.000\nCu 0.333 0.667 0.589\nCu 0.667 0.333 0.089\nCu 0.667 0.333 0.411\nCu 0.333 0.667 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBiPd.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.39), 26.5\u00b0(0.29), 37.9\u00b0(1.0), 44.7\u00b0(0.21), 46.8\u00b0(0.09), 54.6\u00b0(0.19), 60.0\u00b0(0.09), 61.7\u00b0(0.12), 68.4\u00b0(0.37), 73.2\u00b0(0.06), 80.9\u00b0(0.12), 85.5\u00b0(0.07), 87.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36210", "output": "4.75 4.75 4.75\n60 60 60\nY 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNdMnO4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.14), 24.2\u00b0(0.27), 28.5\u00b0(0.13), 31.6\u00b0(1.0), 33.0\u00b0(0.75), 43.1\u00b0(0.19), 44.1\u00b0(0.33), 47.3\u00b0(0.38), 55.5\u00b0(0.16), 58.1\u00b0(0.36), 66.1\u00b0(0.14), 69.2\u00b0(0.11), 78.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108735", "output": "6.83 6.83 6.83\n147 147 46\nSr 0.643 0.643 0.000\nNd 0.360 0.360 -0.000\nMn 0.003 0.003 0.000\nO 0.835 0.835 -0.000\nO 0.173 0.173 0.000\nO 0.993 0.493 0.500\nO 0.493 0.993 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Er.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.09), 28.6\u00b0(0.26), 31.9\u00b0(0.26), 32.8\u00b0(1.0), 43.4\u00b0(0.17), 50.7\u00b0(0.2), 57.5\u00b0(0.2), 61.1\u00b0(0.22), 61.7\u00b0(0.17), 80.1\u00b0(0.08), 88.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99856", "output": "7.21 7.21 5.61\n90 90 120\nY 0.168 0.335 0.250\nY 0.665 0.832 0.250\nY 0.168 0.832 0.250\nY 0.832 0.665 0.750\nY 0.335 0.168 0.750\nY 0.832 0.168 0.750\nEr 0.333 0.667 0.750\nEr 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.27), 27.8\u00b0(1.0), 28.4\u00b0(0.7), 30.4\u00b0(0.91), 34.4\u00b0(0.14), 39.4\u00b0(0.1), 45.2\u00b0(0.36), 47.4\u00b0(0.8), 56.1\u00b0(0.53), 57.3\u00b0(0.14), 67.5\u00b0(0.09), 76.1\u00b0(0.1), 77.5\u00b0(0.1), 86.6\u00b0(0.1), 88.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7648", "output": "3.84 3.84 12.58\n90 90 120\nZn 0.333 0.667 0.250\nZn 0.667 0.333 0.750\nZn 0.000 0.000 0.500\nZn 0.000 0.000 1.000\nS 0.333 0.667 0.062\nS 0.667 0.333 0.562\nS 0.000 0.000 0.313\nS 0.000 0.000 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSnO2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.76), 14.9\u00b0(0.29), 17.3\u00b0(1.0), 19.6\u00b0(0.16), 24.1\u00b0(0.14), 27.9\u00b0(0.91), 28.8\u00b0(0.44), 31.2\u00b0(0.64), 32.1\u00b0(0.54), 34.0\u00b0(0.86), 34.9\u00b0(1.0), 35.5\u00b0(0.75), 47.7\u00b0(0.14), 48.5\u00b0(0.16), 48.9\u00b0(0.38), 49.6\u00b0(0.34), 54.7\u00b0(0.26), 56.8\u00b0(0.19), 57.7\u00b0(0.19), 62.5\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52511", "output": "6.71 6.55 7.43\n95 116 103\nK 0.260 0.977 0.257\nK 0.754 0.547 0.010\nK 0.245 0.458 0.990\nK 0.740 0.028 0.742\nSn 0.219 0.911 0.742\nSn 0.739 0.512 0.501\nSn 0.261 0.493 0.499\nSn 0.780 0.094 0.257\nO 0.022 0.701 0.439\nO 0.420 0.702 0.786\nO 0.963 0.717 0.795\nO 0.487 0.678 0.407\nO 0.580 0.303 0.214\nO 0.978 0.304 0.561\nO 0.513 0.327 0.592\nO 0.037 0.288 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrNb.\nThe XRD pattern shows main peaks at: 37.0\u00b0(1.0), 53.4\u00b0(0.18), 66.8\u00b0(0.33), 78.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129412", "output": "3.43 3.43 3.43\n90 90 90\nZr 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeInCu.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 35.1\u00b0(0.94), 37.3\u00b0(0.56), 42.2\u00b0(0.31), 42.6\u00b0(0.17), 56.3\u00b0(0.24), 57.6\u00b0(0.32), 61.5\u00b0(0.12), 67.7\u00b0(0.24), 70.8\u00b0(0.1), 72.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162270", "output": "7.36 7.36 4.28\n90 90 120\nCe -0.000 0.582 0.500\nCe 0.418 0.418 0.500\nCe 0.582 -0.000 0.500\nIn 0.753 0.753 0.000\nIn 0.000 0.247 -0.000\nIn 0.247 0.000 -0.000\nCu 0.333 0.667 -0.000\nCu -0.000 -0.000 0.500\nCu 0.667 0.333 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeVRuRh.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.07), 30.7\u00b0(0.44), 44.0\u00b0(1.0), 54.6\u00b0(0.11), 64.0\u00b0(0.16), 72.7\u00b0(0.15), 80.9\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192732", "output": "4.11 4.11 4.11\n60 59 59\nRu 0.750 0.750 0.750\nRh 0.250 0.250 0.250\nBe 0.000 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTlSb.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.97), 20.7\u00b0(0.43), 28.0\u00b0(1.0), 29.9\u00b0(0.34), 31.2\u00b0(0.33), 35.1\u00b0(0.45), 40.0\u00b0(0.37), 41.4\u00b0(0.13), 42.4\u00b0(0.55), 45.5\u00b0(0.22), 51.6\u00b0(0.34), 57.9\u00b0(0.13), 61.3\u00b0(0.15), 62.2\u00b0(0.08), 65.5\u00b0(0.18), 67.3\u00b0(0.15), 68.7\u00b0(0.11), 69.5\u00b0(0.13), 74.4\u00b0(0.23), 89.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120306", "output": "3.19 3.19 8.59\n90 90 90\nLi 0.000 0.000 0.323\nTl 0.000 0.000 0.644\nSb 0.000 0.000 0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH4O3.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.77), 19.7\u00b0(0.76), 24.2\u00b0(0.35), 26.8\u00b0(0.51), 28.3\u00b0(0.38), 31.4\u00b0(0.47), 32.1\u00b0(0.53), 36.5\u00b0(0.49), 39.4\u00b0(0.74), 40.6\u00b0(1.0), 43.4\u00b0(0.26), 46.3\u00b0(0.17), 49.7\u00b0(0.2), 50.3\u00b0(0.17), 50.8\u00b0(0.15), 52.4\u00b0(0.12), 53.9\u00b0(0.13), 57.0\u00b0(0.21), 60.3\u00b0(0.16), 72.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163632", "output": "3.67 6.15 6.64\n90 90 90\nSr 0.000 0.630 0.751\nSr -0.000 0.370 0.251\nH 0.211 0.122 0.828\nH 0.790 0.122 0.828\nH 0.789 0.878 0.328\nH 0.210 0.878 0.328\nH 0.500 0.969 0.597\nH 0.500 0.031 0.097\nH 0.500 0.295 0.602\nH 0.500 0.705 0.102\nO 0.000 0.215 0.876\nO 1.000 0.785 0.376\nO 0.500 0.942 0.742\nO 0.500 0.058 0.242\nO 0.500 0.436 0.535\nO 0.500 0.564 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSc.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.1), 35.5\u00b0(1.0), 51.1\u00b0(0.17), 63.8\u00b0(0.33), 75.2\u00b0(0.1), 86.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20107", "output": "3.57 3.57 3.57\n90 90 90\nMg 0.000 0.000 0.000\nSc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHfAlNi.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.87), 29.3\u00b0(0.31), 41.9\u00b0(1.0), 49.6\u00b0(0.42), 51.9\u00b0(0.08), 60.8\u00b0(0.15), 76.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190194", "output": "4.31 4.31 4.31\n60 60 60\nNi -0.000 -0.000 -0.000\nHf 0.250 0.250 0.250\nAl 0.750 0.750 0.750\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2Cl.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.09), 27.7\u00b0(0.41), 41.5\u00b0(0.13), 42.6\u00b0(1.0), 43.4\u00b0(0.26), 52.4\u00b0(0.28), 60.3\u00b0(0.08), 70.3\u00b0(0.2), 77.3\u00b0(0.08), 79.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68193", "output": "4.85 4.85 4.85\n137 137 61\nBe 0.500 0.500 0.000\nV 0.000 0.000 0.000\nV 0.250 0.750 0.500\nCl 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3NdAs2O8.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.13), 21.5\u00b0(1.0), 30.2\u00b0(0.8), 30.9\u00b0(0.6), 37.4\u00b0(0.11), 42.5\u00b0(0.1), 43.8\u00b0(0.37), 48.8\u00b0(0.21), 49.7\u00b0(0.12), 53.7\u00b0(0.15), 54.1\u00b0(0.22), 55.4\u00b0(0.1), 62.9\u00b0(0.14), 64.4\u00b0(0.1), 71.7\u00b0(0.11), 72.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133347", "output": "5.91 5.91 7.01\n90 90 120\nNa 0.333 0.667 0.656\nNa 0.667 0.333 0.344\nNa 0.000 0.000 0.000\nNd 0.000 0.000 0.500\nAs 0.333 0.667 0.198\nAs 0.667 0.333 0.802\nO 0.333 0.667 0.961\nO 0.667 0.333 0.039\nO 0.179 0.821 0.300\nO 0.821 0.179 0.700\nO 0.179 0.358 0.300\nO 0.821 0.642 0.700\nO 0.642 0.821 0.300\nO 0.358 0.179 0.700"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaVSiO4.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.22), 23.7\u00b0(0.06), 24.8\u00b0(0.06), 33.4\u00b0(1.0), 35.8\u00b0(0.35), 42.4\u00b0(0.06), 43.4\u00b0(0.07), 48.6\u00b0(0.27), 51.0\u00b0(0.09), 55.4\u00b0(0.12), 59.7\u00b0(0.13), 61.2\u00b0(0.07), 62.3\u00b0(0.17), 63.8\u00b0(0.15), 67.7\u00b0(0.13), 70.1\u00b0(0.07), 83.6\u00b0(0.06), 87.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46494", "output": "5.04 5.04 6.63\n90 90 64\nNa 0.318 0.318 0.250\nNa 0.682 0.682 0.750\nV 0.000 0.000 0.000\nV 0.000 0.000 0.500\nSi 0.338 0.338 0.750\nSi 0.662 0.662 0.250\nO 0.222 0.222 0.556\nO 0.222 0.222 0.944\nO 0.204 0.706 0.750\nO 0.294 0.796 0.250\nO 0.706 0.204 0.750\nO 0.796 0.294 0.250\nO 0.778 0.778 0.056\nO 0.778 0.778 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsP.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.51), 25.1\u00b0(0.21), 33.1\u00b0(1.0), 33.7\u00b0(0.42), 34.1\u00b0(0.38), 42.5\u00b0(0.25), 42.8\u00b0(0.26), 50.5\u00b0(0.17), 51.5\u00b0(0.15), 52.7\u00b0(0.29), 53.5\u00b0(0.27), 56.3\u00b0(0.07), 63.0\u00b0(0.14), 64.3\u00b0(0.08), 65.4\u00b0(0.07), 67.2\u00b0(0.07), 69.4\u00b0(0.08), 76.5\u00b0(0.08), 77.4\u00b0(0.09), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120381", "output": "4.40 4.51 4.45\n101 36 79\nAs 0.015 0.596 0.122\nP 0.713 0.096 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAlNi.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.16), 23.1\u00b0(0.27), 25.6\u00b0(0.39), 29.7\u00b0(0.34), 34.8\u00b0(1.0), 37.9\u00b0(0.91), 39.6\u00b0(0.32), 45.1\u00b0(0.17), 46.3\u00b0(0.17), 47.3\u00b0(0.23), 54.9\u00b0(0.25), 56.8\u00b0(0.12), 60.4\u00b0(0.38), 63.3\u00b0(0.16), 67.4\u00b0(0.09), 72.7\u00b0(0.19), 75.4\u00b0(0.21), 79.7\u00b0(0.06), 81.7\u00b0(0.1), 84.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15098", "output": "6.96 6.96 3.84\n90 90 120\nHo 0.417 0.000 0.500\nHo 0.583 0.583 0.500\nHo 0.000 0.417 0.500\nAl 0.237 0.237 0.000\nAl 0.000 0.763 0.000\nAl 0.763 0.000 0.000\nNi 0.667 0.333 0.000\nNi 0.333 0.667 0.000\nNi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGe2Pd2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.6), 22.2\u00b0(0.18), 33.6\u00b0(0.33), 34.1\u00b0(1.0), 41.5\u00b0(0.73), 45.3\u00b0(0.18), 46.4\u00b0(0.67), 54.3\u00b0(0.06), 60.1\u00b0(0.23), 62.7\u00b0(0.16), 74.9\u00b0(0.06), 79.2\u00b0(0.27), 89.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17382", "output": "4.35 4.35 5.93\n111 111 90\nCa 0.000 0.000 0.000\nGe 0.375 0.375 0.751\nGe 0.625 0.625 0.249\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiSmCl6.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.57), 24.2\u00b0(1.0), 28.5\u00b0(0.47), 29.8\u00b0(0.36), 34.5\u00b0(0.9), 42.6\u00b0(0.46), 49.6\u00b0(0.59), 61.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102269", "output": "7.35 7.35 7.35\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nCl 0.743 0.257 0.257\nCl 0.257 0.257 0.743\nCl 0.257 0.743 0.743\nCl 0.257 0.743 0.257\nCl 0.743 0.257 0.743\nCl 0.743 0.743 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2S3.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 25.0\u00b0(0.44), 26.4\u00b0(0.46), 27.0\u00b0(0.56), 29.0\u00b0(0.27), 30.4\u00b0(0.68), 33.9\u00b0(0.32), 36.2\u00b0(0.63), 38.8\u00b0(0.18), 39.1\u00b0(0.31), 42.8\u00b0(0.29), 43.2\u00b0(0.3), 45.6\u00b0(0.37), 47.9\u00b0(0.34), 50.0\u00b0(0.19), 51.0\u00b0(0.37), 51.3\u00b0(0.32), 54.4\u00b0(0.22), 55.9\u00b0(0.24), 72.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14262", "output": "3.80 10.36 10.48\n90 90 90\nTm 0.250 0.997 0.808\nTm 0.750 0.687 0.011\nTm 0.250 0.313 0.989\nTm 0.750 0.813 0.511\nTm 0.750 0.497 0.692\nTm 0.750 0.003 0.192\nTm 0.250 0.187 0.489\nTm 0.250 0.503 0.308\nS 0.250 0.873 0.046\nS 0.250 0.305 0.727\nS 0.250 0.195 0.227\nS 0.250 0.627 0.546\nS 0.750 0.373 0.454\nS 0.250 0.944 0.381\nS 0.250 0.556 0.881\nS 0.750 0.056 0.619\nS 0.750 0.695 0.273\nS 0.750 0.444 0.119\nS 0.750 0.805 0.773\nS 0.750 0.127 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgGe.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.19), 32.3\u00b0(1.0), 41.0\u00b0(0.46), 45.0\u00b0(0.11), 53.1\u00b0(0.23), 62.5\u00b0(0.25), 69.2\u00b0(0.21), 75.0\u00b0(0.08), 89.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186542", "output": "4.40 4.40 4.03\n90 90 120\nY -0.000 -0.000 -0.000\nMg 0.667 0.333 0.500\nGe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCo3B2.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.35), 36.3\u00b0(1.0), 41.8\u00b0(0.91), 47.2\u00b0(0.62), 61.3\u00b0(0.1), 64.9\u00b0(0.36), 72.7\u00b0(0.16), 76.3\u00b0(0.16), 77.0\u00b0(0.27), 87.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17628", "output": "4.99 4.99 3.02\n90 90 120\nDy 0.000 0.000 0.000\nCo -0.000 0.500 0.500\nCo 0.500 0.500 0.500\nCo 0.500 -0.000 0.500\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2CoRu.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.1), 36.8\u00b0(1.0), 53.0\u00b0(0.16), 66.3\u00b0(0.35), 78.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103624", "output": "4.88 4.88 4.88\n60 60 60\nPm 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te8Rh3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.17), 30.4\u00b0(1.0), 30.8\u00b0(0.62), 33.5\u00b0(0.68), 34.1\u00b0(0.4), 46.0\u00b0(0.44), 46.6\u00b0(0.21), 50.0\u00b0(0.25), 50.8\u00b0(0.07), 52.1\u00b0(0.14), 52.5\u00b0(0.25), 56.4\u00b0(0.12), 65.0\u00b0(0.12), 66.3\u00b0(0.12), 83.0\u00b0(0.15), 84.6\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21469", "output": "6.53 6.53 6.53\n90 90 90\nTe 0.369 0.369 0.369\nTe 0.631 0.631 0.631\nTe 0.130 0.627 0.877\nTe 0.877 0.130 0.627\nTe 0.627 0.877 0.130\nTe 0.870 0.373 0.123\nTe 0.123 0.870 0.373\nTe 0.373 0.123 0.870\nRh 0.500 0.500 -0.000\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3OF5.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.93), 28.2\u00b0(0.85), 35.1\u00b0(1.0), 39.4\u00b0(0.18), 39.9\u00b0(0.15), 40.9\u00b0(0.12), 53.0\u00b0(0.57), 54.5\u00b0(0.53), 55.4\u00b0(0.18), 58.4\u00b0(0.14), 60.0\u00b0(0.16), 63.3\u00b0(0.09), 65.4\u00b0(0.09), 66.9\u00b0(0.1), 67.6\u00b0(0.1), 68.6\u00b0(0.38), 84.7\u00b0(0.07), 88.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113199", "output": "5.53 5.53 7.31\n71 71 69\nNi 0.650 0.650 0.849\nNi 0.668 0.668 0.334\nNi 0.332 0.332 0.666\nNi 0.350 0.350 0.151\nNi 0.000 -0.000 0.500\nNi 0.000 0.000 0.000\nO 0.703 0.297 -0.000\nO 0.297 0.703 0.000\nF 0.099 0.099 0.701\nF 0.437 0.437 0.369\nF 0.768 0.768 0.037\nF 0.901 0.901 0.299\nF 0.980 0.366 0.330\nF 0.232 0.232 0.963\nF 0.634 0.020 0.670\nF 0.366 0.980 0.330\nF 0.563 0.563 0.631\nF 0.020 0.634 0.670"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2S.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.22), 27.5\u00b0(0.23), 29.5\u00b0(0.62), 34.4\u00b0(1.0), 35.0\u00b0(0.07), 41.6\u00b0(0.1), 44.3\u00b0(0.4), 47.5\u00b0(0.29), 48.4\u00b0(0.14), 49.1\u00b0(0.16), 49.7\u00b0(0.17), 54.8\u00b0(0.05), 56.1\u00b0(0.1), 58.4\u00b0(0.16), 61.2\u00b0(0.08), 72.5\u00b0(0.1), 77.8\u00b0(0.07), 82.4\u00b0(0.1), 83.2\u00b0(0.07), 87.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139734", "output": "6.77 3.87 3.71\n118 105 46\nAs 0.407 0.347 0.343\nAs 0.700 0.602 0.617\nS 0.054 0.974 0.980"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3Er2Sn3S12.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.38), 15.4\u00b0(0.62), 17.8\u00b0(0.14), 23.6\u00b0(0.08), 24.6\u00b0(0.12), 26.9\u00b0(0.56), 27.7\u00b0(1.0), 31.2\u00b0(0.07), 32.3\u00b0(0.08), 33.1\u00b0(0.49), 36.1\u00b0(0.16), 39.0\u00b0(0.64), 40.0\u00b0(0.08), 46.1\u00b0(0.11), 46.8\u00b0(0.2), 48.0\u00b0(0.43), 54.7\u00b0(0.17), 68.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141466", "output": "11.51 11.51 3.89\n90 90 120\nCa 0.668 0.335 0.000\nCa 0.335 0.668 0.000\nCa 0.286 0.286 0.000\nEr 0.002 0.717 0.000\nEr 0.717 0.002 0.000\nSn 0.675 0.675 0.500\nSn 0.001 0.330 0.500\nSn 0.330 0.001 0.500\nS 0.563 0.816 0.500\nS 0.453 0.254 0.500\nS 0.742 0.184 0.500\nS 0.816 0.563 0.500\nS 0.467 0.979 0.000\nS 0.995 0.173 0.000\nS 0.530 0.530 0.000\nS 0.173 0.995 0.000\nS 0.184 0.742 0.500\nS 0.833 0.833 0.000\nS 0.979 0.467 0.000\nS 0.254 0.453 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeIn.\nThe XRD pattern shows main peaks at: 10.2\u00b0(1.0), 20.5\u00b0(0.18), 26.8\u00b0(0.26), 28.7\u00b0(0.42), 31.0\u00b0(0.15), 34.0\u00b0(0.54), 38.2\u00b0(0.27), 39.6\u00b0(0.14), 41.4\u00b0(0.23), 43.8\u00b0(0.1), 50.0\u00b0(0.16), 55.1\u00b0(0.08), 56.2\u00b0(0.05), 57.9\u00b0(0.07), 60.3\u00b0(0.1), 63.3\u00b0(0.08), 64.6\u00b0(0.07), 66.3\u00b0(0.13), 71.2\u00b0(0.08), 86.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71540", "output": "3.33 3.33 8.65\n90 90 90\nNa 0.000 0.000 0.963\nNa 0.500 0.500 0.307\nBe 0.000 0.000 0.537\nIn 0.500 0.500 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiPd.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.15), 29.7\u00b0(1.0), 32.6\u00b0(0.87), 40.2\u00b0(0.08), 44.7\u00b0(0.14), 48.8\u00b0(0.09), 50.8\u00b0(0.45), 54.5\u00b0(0.15), 56.4\u00b0(0.08), 59.9\u00b0(0.12), 63.3\u00b0(0.19), 65.0\u00b0(0.05), 71.5\u00b0(0.05), 73.1\u00b0(0.06), 76.2\u00b0(0.17), 77.7\u00b0(0.07), 80.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121795", "output": "6.73 6.73 6.73\n90 90 90\nBa 0.366 0.866 0.634\nBa 0.866 0.634 0.366\nBa 0.634 0.366 0.866\nBa 0.134 0.134 0.134\nSi 0.657 0.157 0.343\nSi 0.157 0.343 0.657\nSi 0.343 0.657 0.157\nSi 0.843 0.843 0.843\nPd 0.093 0.593 0.907\nPd 0.593 0.907 0.093\nPd 0.907 0.093 0.593\nPd 0.407 0.407 0.407"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCuPd2.\nThe XRD pattern shows main peaks at: 9.8\u00b0(1.0), 11.4\u00b0(0.41), 16.1\u00b0(0.19), 18.9\u00b0(0.25), 19.8\u00b0(0.23), 22.9\u00b0(0.08), 24.9\u00b0(0.12), 28.1\u00b0(0.1), 29.9\u00b0(0.15), 34.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82072", "output": "9.72 10.69 10.69\n61 62 62\nMg 0.000 0.000 0.000\nCu 0.500 -0.000 -0.000\nPd 0.745 0.000 -0.000\nPd 0.255 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRu.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.08), 28.6\u00b0(0.05), 33.5\u00b0(0.22), 42.1\u00b0(1.0), 43.3\u00b0(0.47), 59.2\u00b0(0.06), 62.8\u00b0(0.16), 67.9\u00b0(0.06), 76.1\u00b0(0.11), 78.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193027", "output": "2.96 2.96 6.24\n90 90 90\nRu 0.000 0.500 0.656\nRu 0.500 -0.000 0.344\nV -0.000 0.500 0.125\nV 0.500 0.000 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbMo2W.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.08), 39.8\u00b0(1.0), 57.6\u00b0(0.14), 72.3\u00b0(0.31), 85.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192167", "output": "3.20 3.20 6.41\n90 90 90\nMo -0.000 0.000 0.745\nMo 0.000 -0.000 0.255\nNb 0.500 0.500 -0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlO2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.42), 29.5\u00b0(0.54), 31.9\u00b0(1.0), 35.6\u00b0(0.51), 45.8\u00b0(0.18), 50.8\u00b0(0.37), 58.9\u00b0(0.35), 59.9\u00b0(0.07), 61.3\u00b0(0.17), 63.6\u00b0(0.1), 82.3\u00b0(0.07), 83.5\u00b0(0.14), 85.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50046", "output": "3.59 3.59 12.86\n90 90 120\nSm 0.000 0.000 0.000\nSm 0.000 0.000 0.500\nTl 0.333 0.667 0.250\nTl 0.667 0.333 0.750\nO 0.333 0.667 0.589\nO 0.333 0.667 0.911\nO 0.667 0.333 0.411\nO 0.667 0.333 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAsAu.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.3), 25.0\u00b0(0.36), 31.1\u00b0(1.0), 39.8\u00b0(0.61), 42.8\u00b0(0.18), 45.4\u00b0(0.25), 47.5\u00b0(0.07), 51.3\u00b0(0.25), 59.8\u00b0(0.41), 66.8\u00b0(0.23), 72.2\u00b0(0.11), 85.7\u00b0(0.08), 87.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110095", "output": "4.53 4.53 8.46\n90 90 120\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nAs 0.333 0.667 0.250\nAs 0.667 0.333 0.750\nAu 0.333 0.667 0.750\nAu 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnBi2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.2), 24.3\u00b0(0.19), 29.7\u00b0(0.81), 32.7\u00b0(1.0), 37.6\u00b0(0.06), 42.5\u00b0(0.3), 43.4\u00b0(0.08), 48.6\u00b0(0.12), 49.5\u00b0(0.05), 54.6\u00b0(0.51), 58.0\u00b0(0.08), 60.1\u00b0(0.11), 61.6\u00b0(0.11), 68.4\u00b0(0.07), 69.1\u00b0(0.08), 69.9\u00b0(0.14), 71.5\u00b0(0.12), 82.2\u00b0(0.06), 84.6\u00b0(0.11), 86.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65543", "output": "4.26 4.26 7.17\n90 90 90\nBa 0.500 0.500 0.500\nZn 0.500 0.500 0.000\nBi 0.000 0.000 0.790\nBi 0.000 0.000 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Pb.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.7), 29.7\u00b0(0.05), 37.1\u00b0(1.0), 38.1\u00b0(0.66), 44.3\u00b0(0.12), 49.1\u00b0(0.09), 54.2\u00b0(0.31), 59.8\u00b0(0.11), 61.7\u00b0(0.05), 66.2\u00b0(0.07), 68.2\u00b0(0.34), 68.9\u00b0(0.1), 74.9\u00b0(0.18), 81.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128766", "output": "4.72 4.72 3.01\n90 90 120\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlZnRh2.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.19), 42.5\u00b0(1.0), 61.7\u00b0(0.17), 70.0\u00b0(0.06), 77.8\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193229", "output": "3.01 4.25 4.25\n90 90 90\nZn 0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Nb3B2O12.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.37), 19.9\u00b0(0.8), 22.5\u00b0(0.46), 25.3\u00b0(0.25), 30.2\u00b0(0.95), 30.6\u00b0(1.0), 32.4\u00b0(0.41), 38.3\u00b0(0.17), 40.5\u00b0(0.11), 42.2\u00b0(0.14), 45.9\u00b0(0.29), 47.1\u00b0(0.24), 48.3\u00b0(0.12), 50.5\u00b0(0.13), 51.6\u00b0(0.22), 52.8\u00b0(0.24), 56.2\u00b0(0.33), 56.9\u00b0(0.27), 67.8\u00b0(0.15), 71.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49227", "output": "8.92 8.92 3.96\n90 90 120\nK 0.000 0.596 0.500\nK 0.404 0.404 0.500\nK 0.596 0.000 0.500\nNb -0.000 0.247 0.000\nNb 0.753 0.753 0.000\nNb 0.247 -0.000 0.000\nB 0.667 0.333 0.000\nB 0.333 0.667 0.000\nO -0.000 0.820 0.000\nO 0.265 -0.000 0.500\nO 0.735 0.735 0.500\nO -0.000 0.265 0.500\nO 0.188 0.505 0.000\nO 0.812 0.317 0.000\nO 0.683 0.495 0.000\nO 0.505 0.188 0.000\nO 0.180 0.180 0.000\nO 0.317 0.812 0.000\nO 0.495 0.683 0.000\nO 0.820 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO2.\nThe XRD pattern shows main peaks at: 21.2\u00b0(1.0), 36.8\u00b0(0.31), 42.9\u00b0(0.75), 57.9\u00b0(0.29), 66.4\u00b0(0.19), 70.5\u00b0(0.14), 82.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108180", "output": "2.82 9.70 2.82\n64 59 64\nCo 0.500 0.500 0.500\nCo 0.000 -0.000 0.000\nO 0.777 0.889 0.777\nO 0.277 0.389 0.277\nO 0.723 0.611 0.723\nO 0.223 0.111 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2Si2O7.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.37), 19.1\u00b0(0.8), 20.0\u00b0(0.25), 26.7\u00b0(0.25), 27.8\u00b0(1.0), 29.6\u00b0(0.6), 33.1\u00b0(0.48), 33.6\u00b0(0.38), 36.3\u00b0(0.2), 37.0\u00b0(0.2), 38.8\u00b0(0.15), 39.9\u00b0(0.34), 41.8\u00b0(0.19), 42.6\u00b0(0.26), 47.5\u00b0(0.2), 51.4\u00b0(0.16), 51.9\u00b0(0.15), 53.3\u00b0(0.15), 54.2\u00b0(0.22), 56.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166075", "output": "4.75 5.60 5.60\n105 97 97\nTm 0.500 0.307 0.693\nTm 0.500 0.693 0.307\nSi 0.912 0.220 0.220\nSi 0.088 0.780 0.780\nO 0.217 0.384 0.384\nO 0.783 0.616 0.616\nO -0.000 0.000 -0.000\nO 0.721 0.085 0.389\nO 0.721 0.389 0.085\nO 0.279 0.915 0.611\nO 0.279 0.611 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3S3OF.\nThe XRD pattern shows main peaks at: 8.5\u00b0(0.13), 17.0\u00b0(0.14), 25.6\u00b0(0.33), 27.1\u00b0(1.0), 32.1\u00b0(0.2), 33.9\u00b0(0.6), 38.6\u00b0(0.24), 43.0\u00b0(0.46), 46.1\u00b0(0.17), 48.6\u00b0(0.27), 55.8\u00b0(0.17), 56.5\u00b0(0.29), 71.2\u00b0(0.08), 81.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100842", "output": "10.75 10.75 10.75\n159 159 28\nEr 0.000 0.000 0.000\nEr 0.686 0.686 0.000\nEr 0.314 0.314 0.000\nS 0.500 0.500 -0.000\nS 0.871 0.871 -0.000\nS 0.129 0.129 0.000\nO 0.250 0.750 0.500\nF 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeHO2.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 37.0\u00b0(0.22), 38.2\u00b0(0.52), 42.8\u00b0(0.13), 43.7\u00b0(0.08), 54.9\u00b0(0.28), 57.6\u00b0(0.39), 58.3\u00b0(0.17), 62.7\u00b0(0.09), 66.0\u00b0(0.09), 68.0\u00b0(0.14), 69.1\u00b0(0.06), 73.2\u00b0(0.11), 87.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92228", "output": "2.83 4.25 4.74\n90 90 90\nFe 0.000 0.734 0.010\nFe 0.500 0.266 0.510\nH 0.000 0.796 0.495\nH 0.500 0.204 0.995\nO 0.000 -0.010 0.361\nO 0.500 0.010 0.861\nO 0.000 0.507 0.666\nO 0.500 0.493 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2AlRh.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.36), 32.7\u00b0(0.19), 38.3\u00b0(1.0), 39.4\u00b0(0.44), 44.2\u00b0(0.08), 52.1\u00b0(0.1), 53.7\u00b0(0.08), 56.9\u00b0(0.15), 68.6\u00b0(0.15), 70.7\u00b0(0.29), 82.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189062", "output": "3.42 4.58 4.58\n90 90 90\nSc -0.000 0.000 0.500\nSc 0.000 0.500 -0.000\nRh 0.500 0.000 -0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSnPd2.\nThe XRD pattern shows main peaks at: 39.1\u00b0(1.0), 45.5\u00b0(0.47), 66.3\u00b0(0.3), 79.9\u00b0(0.12), 84.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129730", "output": "7.98 7.98 3.98\n90 90 90\nCu 0.000 0.244 0.500\nCu 0.000 0.756 0.500\nCu 0.244 0.000 0.500\nCu 0.756 0.000 0.500\nSn 0.500 0.000 0.000\nSn 0.000 0.500 0.000\nSn 0.000 0.000 0.000\nSn 0.500 0.500 0.000\nPd 0.240 0.240 0.000\nPd 0.760 0.760 0.000\nPd 0.240 0.760 0.000\nPd 0.760 0.240 0.000\nPd 0.500 0.241 0.500\nPd 0.500 0.759 0.500\nPd 0.241 0.500 0.500\nPd 0.759 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV4S8.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.77), 31.8\u00b0(0.19), 36.9\u00b0(1.0), 39.8\u00b0(0.05), 46.6\u00b0(0.13), 50.5\u00b0(0.36), 55.9\u00b0(0.29), 59.2\u00b0(0.07), 63.7\u00b0(0.06), 68.9\u00b0(0.15), 78.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58497", "output": "7.31 7.31 7.31\n53 53 53\nMg 0.500 0.500 0.500\nV 0.500 1.000 0.500\nV 1.000 0.500 0.500\nV 0.500 0.500 -0.000\nV 0.000 0.000 0.000\nS 0.757 0.254 0.757\nS 0.243 0.243 0.746\nS 0.243 0.746 0.243\nS 0.746 0.243 0.243\nS 0.257 0.257 0.257\nS 0.743 0.743 0.743\nS 0.254 0.757 0.757\nS 0.757 0.757 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbTeO3.\nThe XRD pattern shows main peaks at: 30.3\u00b0(1.0), 43.4\u00b0(0.31), 53.9\u00b0(0.41), 63.1\u00b0(0.19), 71.6\u00b0(0.18), 79.7\u00b0(0.06), 87.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39202", "output": "4.17 4.17 4.17\n90 90 90\nSb 0.500 0.500 0.500\nTe 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SClF2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.26), 32.9\u00b0(1.0), 38.9\u00b0(0.15), 41.0\u00b0(0.16), 47.2\u00b0(0.31), 51.8\u00b0(0.06), 53.6\u00b0(0.24), 64.3\u00b0(0.14), 69.0\u00b0(0.08), 73.3\u00b0(0.06), 78.5\u00b0(0.11), 83.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136340", "output": "3.85 3.85 4.40\n90 90 90\nS 0.500 0.500 0.288\nCl 0.000 0.000 0.286\nF 0.000 0.000 0.785\nF 0.500 0.500 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Cr.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.11), 33.3\u00b0(1.0), 37.3\u00b0(0.35), 41.1\u00b0(0.14), 53.8\u00b0(0.12), 56.7\u00b0(0.21), 64.8\u00b0(0.28), 69.9\u00b0(0.21), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37295", "output": "5.56 5.56 5.56\n128 128 75\nSm 0.750 0.250 0.500\nSm 0.250 0.750 0.500\nSm 0.500 0.500 0.000\nCr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbGaAu2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.05), 26.1\u00b0(0.06), 37.3\u00b0(1.0), 53.8\u00b0(0.17), 67.3\u00b0(0.35), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39711", "output": "4.82 4.82 4.82\n60 60 60\nYb 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrBe2.\nThe XRD pattern shows main peaks at: 13.3\u00b0(1.0), 26.8\u00b0(0.5), 29.5\u00b0(0.73), 32.5\u00b0(0.49), 40.3\u00b0(1.0), 42.3\u00b0(0.42), 44.5\u00b0(0.2), 50.8\u00b0(0.33), 55.3\u00b0(0.09), 60.1\u00b0(0.09), 61.3\u00b0(0.14), 63.1\u00b0(0.06), 63.9\u00b0(0.17), 68.1\u00b0(0.13), 69.5\u00b0(0.13), 71.1\u00b0(0.09), 71.9\u00b0(0.16), 76.0\u00b0(0.28), 83.8\u00b0(0.06), 87.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67456", "output": "3.02 3.02 6.65\n90 90 90\nMg 0.500 0.500 0.000\nZr 0.500 0.500 0.500\nBe 0.000 0.000 0.765\nBe 0.000 0.000 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Mg.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.93), 17.7\u00b0(0.35), 21.1\u00b0(0.47), 22.8\u00b0(0.18), 29.1\u00b0(0.21), 29.4\u00b0(0.21), 33.7\u00b0(0.27), 34.6\u00b0(0.41), 35.9\u00b0(0.36), 37.8\u00b0(0.1), 38.3\u00b0(1.0), 39.1\u00b0(0.38), 45.1\u00b0(0.12), 47.1\u00b0(0.1), 50.1\u00b0(0.16), 50.7\u00b0(0.14), 61.4\u00b0(0.14), 66.1\u00b0(0.19), 73.2\u00b0(0.16), 73.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167621", "output": "3.10 7.94 5.00\n90 90 78\nLi 0.995 0.009 -0.000\nLi 0.329 0.341 -0.000\nLi 0.663 0.675 -0.000\nLi 0.449 0.102 0.500\nLi 0.114 0.771 0.500\nMg 0.782 0.435 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiCo3O8.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 36.7\u00b0(0.47), 38.4\u00b0(0.13), 44.8\u00b0(0.75), 59.5\u00b0(0.1), 64.9\u00b0(0.24), 65.4\u00b0(0.21), 82.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43167", "output": "5.75 5.75 5.70\n59 120 120\nLi 0.878 0.122 0.635\nLi 0.122 0.878 0.365\nTi 0.500 0.500 0.500\nCo 0.500 0.500 0.000\nCo 0.500 0.000 0.000\nCo 0.000 0.500 0.000\nO 0.743 0.715 0.771\nO 0.743 0.257 0.771\nO 0.264 0.736 0.793\nO 0.285 0.257 0.771\nO 0.715 0.743 0.229\nO 0.736 0.264 0.207\nO 0.257 0.743 0.229\nO 0.257 0.285 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2MnCrO6.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.29), 23.9\u00b0(0.19), 25.9\u00b0(0.34), 31.5\u00b0(0.23), 33.3\u00b0(1.0), 33.8\u00b0(0.54), 39.9\u00b0(0.07), 41.9\u00b0(0.09), 43.2\u00b0(0.09), 46.8\u00b0(0.22), 48.5\u00b0(0.22), 52.7\u00b0(0.26), 59.3\u00b0(0.09), 60.3\u00b0(0.16), 64.3\u00b0(0.12), 67.1\u00b0(0.06), 70.2\u00b0(0.05), 74.4\u00b0(0.06), 77.2\u00b0(0.07), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176398", "output": "5.31 5.68 7.45\n90 90 90\nTb 0.519 0.573 0.250\nTb 0.981 0.073 0.250\nTb 0.481 0.427 0.750\nTb 0.019 0.927 0.750\nMn -0.000 0.500 0.000\nMn 0.500 0.000 0.500\nCr -0.000 0.500 0.500\nCr 0.500 0.000 0.000\nO 0.805 0.810 0.054\nO 0.695 0.310 0.446\nO 0.188 0.198 0.552\nO 0.312 0.698 0.948\nO 0.195 0.190 0.946\nO 0.305 0.690 0.554\nO 0.812 0.802 0.448\nO 0.688 0.302 0.052\nO 0.393 0.965 0.253\nO 0.107 0.465 0.247\nO 0.607 0.035 0.747\nO 0.893 0.535 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbZn2Au2.\nThe XRD pattern shows main peaks at: 13.7\u00b0(0.12), 23.8\u00b0(0.33), 30.9\u00b0(0.83), 32.4\u00b0(0.57), 35.3\u00b0(0.72), 42.0\u00b0(1.0), 43.1\u00b0(0.37), 46.5\u00b0(0.61), 52.9\u00b0(0.08), 56.9\u00b0(0.32), 64.4\u00b0(0.61), 67.2\u00b0(0.06), 67.9\u00b0(0.18), 76.6\u00b0(0.18), 77.2\u00b0(0.1), 78.9\u00b0(0.15), 83.1\u00b0(0.14), 83.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156002", "output": "7.02 7.02 7.02\n147 147 46\nTb 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nAu 0.392 0.392 0.000\nAu 0.608 0.608 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Ru.\nThe XRD pattern shows main peaks at: 7.5\u00b0(0.1), 35.7\u00b0(1.0), 39.0\u00b0(0.46), 41.2\u00b0(0.06), 56.3\u00b0(0.15), 68.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188624", "output": "3.27 3.27 11.84\n90 90 90\nRu 0.500 0.500 0.000\nZr -0.000 -0.000 0.863\nZr 0.000 0.000 0.137\nZr 0.500 0.500 0.684\nZr 0.500 0.500 0.316\nZr 0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCuSn.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.12), 26.1\u00b0(0.05), 34.2\u00b0(1.0), 40.2\u00b0(0.61), 51.4\u00b0(0.1), 53.8\u00b0(0.26), 67.2\u00b0(0.25), 69.2\u00b0(0.27), 73.0\u00b0(0.1), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93754", "output": "4.49 4.49 7.11\n90 90 119\nLu 0.000 0.000 0.500\nLu 0.000 0.000 0.000\nCu 0.667 0.333 0.750\nCu 0.333 0.667 0.250\nSn 0.667 0.333 0.250\nSn 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCuO2.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.38), 37.0\u00b0(0.08), 38.1\u00b0(1.0), 42.3\u00b0(0.4), 56.6\u00b0(0.34), 65.9\u00b0(0.45), 74.6\u00b0(0.16), 78.8\u00b0(0.09), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26975", "output": "6.02 6.02 6.02\n27 27 27\nFe 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.892 0.892 0.892\nO 0.108 0.108 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaPbO4.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.71), 17.7\u00b0(0.2), 29.6\u00b0(0.26), 30.5\u00b0(0.42), 31.0\u00b0(1.0), 34.5\u00b0(0.07), 35.8\u00b0(0.12), 39.6\u00b0(0.09), 40.6\u00b0(0.1), 43.7\u00b0(0.32), 44.6\u00b0(0.14), 46.1\u00b0(0.07), 47.3\u00b0(0.06), 52.8\u00b0(0.15), 53.3\u00b0(0.16), 54.2\u00b0(0.12), 55.1\u00b0(0.19), 60.1\u00b0(0.06), 61.6\u00b0(0.07), 62.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112639", "output": "3.47 6.04 10.03\n89 90 90\nSr 0.500 0.424 0.185\nSr 0.500 0.576 0.815\nCa 0.500 0.927 0.323\nCa 0.500 0.073 0.677\nPb 0.000 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.000 0.121 0.204\nO 0.000 0.879 0.796\nO 0.000 0.652 0.306\nO 0.000 0.348 0.694\nO 0.500 0.262 0.449\nO 0.500 0.738 0.551\nO 0.500 0.766 0.047\nO 0.500 0.234 0.953"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNb.\nThe XRD pattern shows main peaks at: 28.6\u00b0(1.0), 40.9\u00b0(0.88), 50.6\u00b0(0.26), 59.2\u00b0(0.15), 67.0\u00b0(0.33), 74.4\u00b0(0.3), 88.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129362", "output": "3.12 3.12 3.12\n90 90 90\nLi 0.000 0.000 0.000\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeF4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.08), 23.3\u00b0(0.08), 28.8\u00b0(1.0), 33.4\u00b0(0.06), 45.4\u00b0(0.13), 47.8\u00b0(0.41), 56.5\u00b0(0.09), 57.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11314", "output": "5.41 5.36 6.56\n114 114 90\nCa 0.251 0.249 0.502\nCa 0.751 0.749 0.502\nFe 0.550 0.059 0.002\nFe 0.952 0.559 0.002\nF 0.451 0.312 0.269\nF 0.185 0.045 0.735\nF 0.583 0.673 0.760\nF 0.051 0.545 0.735\nF 0.825 0.915 0.244\nF 0.318 0.812 0.269\nF 0.920 0.415 0.244\nF 0.678 0.173 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSb2Cl.\nThe XRD pattern shows main peaks at: 10.2\u00b0(0.21), 20.5\u00b0(0.17), 27.9\u00b0(1.0), 31.0\u00b0(0.25), 33.2\u00b0(0.3), 36.9\u00b0(0.37), 42.6\u00b0(0.11), 48.9\u00b0(0.27), 49.8\u00b0(0.29), 53.1\u00b0(0.13), 61.1\u00b0(0.2), 62.8\u00b0(0.13), 64.1\u00b0(0.09), 66.2\u00b0(0.06), 75.8\u00b0(0.16), 78.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71097", "output": "3.45 3.45 8.65\n90 90 90\nBe 0.000 0.000 0.331\nSb 0.000 0.000 0.050\nSb 0.500 0.500 0.421\nCl 0.500 0.500 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFePO4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 21.5\u00b0(0.4), 23.9\u00b0(0.17), 28.8\u00b0(0.8), 31.7\u00b0(0.65), 34.7\u00b0(0.62), 36.3\u00b0(0.65), 38.6\u00b0(0.88), 46.4\u00b0(0.19), 47.0\u00b0(0.54), 48.2\u00b0(0.22), 48.9\u00b0(0.23), 58.2\u00b0(0.13), 59.5\u00b0(0.24), 63.3\u00b0(0.24), 66.2\u00b0(0.23), 67.4\u00b0(0.25), 71.9\u00b0(0.16), 78.9\u00b0(0.11), 89.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47130", "output": "5.00 5.00 6.20\n90 90 68\nLi 0.500 0.500 0.000\nLi 0.500 0.500 0.500\nFe 0.183 0.183 0.250\nFe 0.817 0.817 0.750\nP 0.146 0.146 0.750\nP 0.854 0.854 0.250\nO 0.188 0.749 0.250\nO 0.251 0.812 0.750\nO 0.257 0.257 0.548\nO 0.257 0.257 0.952\nO 0.743 0.743 0.048\nO 0.743 0.743 0.452\nO 0.749 0.188 0.250\nO 0.812 0.251 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZrRh2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.1), 27.9\u00b0(0.1), 39.9\u00b0(1.0), 57.7\u00b0(0.17), 72.5\u00b0(0.29), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190560", "output": "4.52 4.52 4.52\n60 60 60\nMg -0.000 0.000 -0.000\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZr2CoF11.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.38), 18.3\u00b0(0.16), 21.9\u00b0(0.84), 25.2\u00b0(0.06), 26.5\u00b0(1.0), 34.8\u00b0(0.16), 44.5\u00b0(0.33), 46.9\u00b0(0.3), 52.2\u00b0(0.2), 54.5\u00b0(0.11), 66.4\u00b0(0.09), 67.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25638", "output": "5.64 5.64 7.79\n69 69 72\nNa 0.000 0.000 0.000\nZr 0.510 0.510 0.761\nZr 0.490 0.490 0.239\nCo 0.000 0.000 0.500\nF 0.821 0.221 0.683\nF 0.779 0.179 0.317\nF 0.179 0.779 0.317\nF 0.221 0.821 0.683\nF 0.500 0.500 0.500\nF 0.326 0.674 0.000\nF 0.674 0.326 -0.000\nF 0.240 0.240 0.350\nF 0.760 0.760 0.650\nF 0.268 0.268 0.890\nF 0.732 0.732 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuRuO3.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.15), 33.1\u00b0(1.0), 47.6\u00b0(0.38), 53.6\u00b0(0.05), 59.2\u00b0(0.41), 69.6\u00b0(0.21), 79.3\u00b0(0.16), 88.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181435", "output": "3.82 3.82 3.82\n90 90 90\nCu 0.000 0.000 0.000\nRu 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnO2.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.56), 35.5\u00b0(0.62), 41.0\u00b0(1.0), 41.7\u00b0(0.42), 59.3\u00b0(0.28), 59.9\u00b0(0.49), 72.1\u00b0(0.12), 75.1\u00b0(0.21), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43171", "output": "4.41 4.41 5.33\n114 114 90\nNa 0.377 0.624 0.251\nNa 0.627 0.374 0.751\nMn 0.877 0.124 0.251\nMn 0.127 0.874 0.751\nO 0.906 0.654 0.310\nO 0.656 0.904 0.810\nO 0.347 0.095 0.192\nO 0.097 0.345 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdZnAu2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.1), 36.3\u00b0(1.0), 52.3\u00b0(0.18), 65.4\u00b0(0.34), 77.1\u00b0(0.11), 88.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38884", "output": "4.95 4.95 4.95\n60 59 59\nNd 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCeN2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.07), 24.1\u00b0(0.06), 30.1\u00b0(1.0), 34.3\u00b0(0.59), 35.8\u00b0(0.27), 49.4\u00b0(0.2), 50.5\u00b0(0.39), 58.9\u00b0(0.34), 60.8\u00b0(0.14), 62.5\u00b0(0.2), 72.4\u00b0(0.07), 80.3\u00b0(0.07), 82.0\u00b0(0.13), 82.6\u00b0(0.09), 83.5\u00b0(0.09), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110998", "output": "3.69 3.69 5.01\n90 90 90\nSr 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nN 0.000 0.000 0.500\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaLuCl6.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.54), 16.9\u00b0(0.13), 24.0\u00b0(1.0), 29.5\u00b0(0.17), 34.2\u00b0(0.76), 42.3\u00b0(0.43), 49.2\u00b0(0.54), 61.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102087", "output": "7.41 7.41 7.41\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nLu 0.000 0.000 0.000\nCl 0.756 0.244 0.244\nCl 0.244 0.244 0.756\nCl 0.244 0.756 0.756\nCl 0.244 0.756 0.244\nCl 0.756 0.244 0.756\nCl 0.756 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrZnNi2.\nThe XRD pattern shows main peaks at: 41.9\u00b0(1.0), 60.7\u00b0(0.17), 76.5\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106197", "output": "4.32 4.32 4.32\n60 59 60\nZr 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nNi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNd3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.1), 29.1\u00b0(0.38), 29.9\u00b0(0.34), 31.9\u00b0(1.0), 36.2\u00b0(0.2), 41.5\u00b0(0.07), 47.6\u00b0(0.1), 49.7\u00b0(0.24), 59.1\u00b0(0.3), 60.3\u00b0(0.16), 81.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128035", "output": "3.67 3.67 11.96\n90 90 120\nYb 0.000 0.000 0.000\nNd 0.000 0.000 0.500\nNd 0.333 0.667 0.256\nNd 0.667 0.333 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2GaP3O12.\nThe XRD pattern shows main peaks at: 8.0\u00b0(0.14), 20.9\u00b0(0.33), 26.4\u00b0(1.0), 36.6\u00b0(0.14), 39.1\u00b0(0.11), 40.3\u00b0(0.06), 42.5\u00b0(0.14), 49.6\u00b0(0.08), 68.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140477", "output": "4.91 4.91 11.01\n89 89 60\nAl 0.457 -0.001 0.167\nAl 0.001 0.543 0.833\nGa 0.539 0.461 0.500\nP 0.539 0.461 0.000\nP 0.457 -0.003 0.668\nP 0.003 0.543 0.332\nO 0.857 0.411 0.953\nO 0.271 0.605 0.369\nO 0.144 0.274 0.712\nO 0.589 0.143 0.047\nO 0.412 0.698 0.105\nO 0.302 0.588 0.895\nO 0.915 0.410 0.444\nO 0.726 0.856 0.288\nO 0.108 0.304 0.227\nO 0.590 0.085 0.556\nO 0.696 0.892 0.773\nO 0.395 0.729 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4InAgSe8.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.44), 27.4\u00b0(0.52), 28.6\u00b0(0.43), 33.1\u00b0(0.44), 43.5\u00b0(0.58), 47.6\u00b0(1.0), 69.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116706", "output": "7.64 7.64 7.64\n60 60 60\nCr 0.379 0.379 0.379\nCr 0.379 0.863 0.379\nCr 0.863 0.379 0.379\nCr 0.379 0.379 0.863\nIn 0.000 0.000 0.000\nAg 0.750 0.750 0.750\nSe 0.140 0.140 0.140\nSe 0.140 0.579 0.140\nSe 0.579 0.140 0.140\nSe 0.140 0.140 0.579\nSe 0.611 0.611 0.611\nSe 0.611 0.167 0.611\nSe 0.167 0.611 0.611\nSe 0.611 0.611 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Be.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.22), 23.2\u00b0(0.18), 28.6\u00b0(1.0), 33.1\u00b0(0.51), 37.1\u00b0(0.09), 40.8\u00b0(0.07), 47.5\u00b0(0.31), 56.4\u00b0(0.34), 59.1\u00b0(0.09), 76.8\u00b0(0.12), 79.1\u00b0(0.11), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125005", "output": "5.41 5.41 5.41\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrB2.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.22), 35.0\u00b0(0.67), 46.3\u00b0(1.0), 60.9\u00b0(0.08), 62.8\u00b0(0.21), 70.8\u00b0(0.1), 72.2\u00b0(0.13), 73.9\u00b0(0.06), 81.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14680", "output": "2.96 2.96 3.04\n90 90 120\nCr 0.000 0.000 0.000\nB 0.333 0.667 0.500\nB 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8ZrO6.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.38), 19.6\u00b0(1.0), 22.0\u00b0(0.8), 29.8\u00b0(0.28), 34.6\u00b0(0.23), 37.2\u00b0(0.75), 38.4\u00b0(0.13), 39.8\u00b0(0.12), 44.8\u00b0(0.09), 48.5\u00b0(0.5), 51.4\u00b0(0.11), 52.4\u00b0(0.13), 58.4\u00b0(0.25), 63.9\u00b0(0.13), 71.3\u00b0(0.06), 79.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50071", "output": "6.05 6.05 6.05\n53 53 53\nLi 0.104 0.767 0.495\nLi 0.505 0.896 0.233\nLi 0.233 0.505 0.896\nLi 0.345 0.345 0.345\nLi 0.655 0.655 0.655\nLi 0.767 0.495 0.104\nLi 0.495 0.104 0.767\nLi 0.896 0.233 0.505\nZr 0.000 0.000 0.000\nO 0.236 0.908 0.611\nO 0.389 0.764 0.092\nO 0.092 0.389 0.764\nO 0.908 0.611 0.236\nO 0.611 0.236 0.908\nO 0.764 0.092 0.389"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTi3Al2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.15), 22.3\u00b0(0.31), 27.4\u00b0(0.32), 39.1\u00b0(1.0), 42.4\u00b0(0.08), 48.4\u00b0(0.07), 56.5\u00b0(0.2), 63.9\u00b0(0.08), 70.9\u00b0(0.26), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194654", "output": "4.61 4.61 5.63\n90 90 120\nHf -0.000 0.000 -0.000\nTi -0.000 0.000 0.500\nTi 0.667 0.333 0.742\nTi 0.333 0.667 0.258\nAl 0.667 0.333 0.252\nAl 0.333 0.667 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr2TaZn.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.16), 29.3\u00b0(0.11), 36.8\u00b0(0.52), 37.9\u00b0(1.0), 39.4\u00b0(0.05), 53.1\u00b0(0.18), 56.2\u00b0(0.07), 67.0\u00b0(0.33), 69.1\u00b0(0.16), 78.4\u00b0(0.05), 81.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188438", "output": "3.45 3.45 6.54\n90 90 90\nZn 0.500 0.500 0.750\nZr 0.000 -0.000 0.999\nZr -0.000 -0.000 0.501\nTa 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgH.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 27.8\u00b0(0.96), 30.3\u00b0(0.78), 39.4\u00b0(0.82), 41.5\u00b0(0.84), 50.6\u00b0(0.77), 56.7\u00b0(0.14), 57.3\u00b0(0.14), 63.1\u00b0(0.1), 64.2\u00b0(0.19), 64.7\u00b0(0.2), 65.6\u00b0(0.18), 66.3\u00b0(0.17), 70.3\u00b0(0.23), 72.7\u00b0(0.28), 73.1\u00b0(0.27), 77.0\u00b0(0.22), 84.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124346", "output": "3.25 3.21 2.95\n90 90 90\nHg 0.500 0.500 0.000\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2WSe.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.86), 28.1\u00b0(0.19), 33.3\u00b0(1.0), 35.2\u00b0(0.06), 40.2\u00b0(0.55), 44.1\u00b0(0.34), 45.7\u00b0(0.72), 54.0\u00b0(0.09), 54.5\u00b0(0.08), 58.2\u00b0(0.17), 61.2\u00b0(0.13), 62.0\u00b0(0.08), 68.7\u00b0(0.25), 69.4\u00b0(0.16), 76.9\u00b0(0.31), 83.4\u00b0(0.1), 86.8\u00b0(0.06), 88.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70190", "output": "3.17 3.17 5.09\n90 90 90\nBe 0.000 0.000 0.023\nBe 0.500 0.500 0.226\nW 0.500 0.500 0.768\nSe 0.000 0.000 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTi2Tc.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.08), 26.4\u00b0(0.19), 28.8\u00b0(0.29), 31.8\u00b0(0.12), 39.5\u00b0(1.0), 41.2\u00b0(0.46), 49.6\u00b0(0.15), 54.4\u00b0(0.08), 59.7\u00b0(0.15), 62.7\u00b0(0.09), 66.4\u00b0(0.06), 67.6\u00b0(0.06), 70.4\u00b0(0.15), 74.0\u00b0(0.27), 85.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187010", "output": "3.10 3.10 6.75\n90 90 90\nTi -0.000 0.000 0.778\nTi 0.000 -0.000 0.222\nTc 0.500 0.500 -0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnFe3Si8.\nThe XRD pattern shows main peaks at: 17.3\u00b0(1.0), 37.3\u00b0(0.91), 47.1\u00b0(0.71), 50.5\u00b0(0.21), 68.8\u00b0(0.22), 71.6\u00b0(0.06), 81.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143828", "output": "2.73 2.73 20.51\n90 90 90\nMn 0.000 0.000 0.000\nFe 0.000 0.000 0.251\nFe 0.000 0.000 0.500\nFe 0.000 0.000 0.749\nSi 0.500 0.500 0.182\nSi 0.500 0.500 0.432\nSi 0.500 0.500 0.682\nSi 0.500 0.500 0.933\nSi 0.500 0.500 0.067\nSi 0.500 0.500 0.318\nSi 0.500 0.500 0.568\nSi 0.500 0.500 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2GeS4.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.29), 23.1\u00b0(0.07), 29.2\u00b0(1.0), 31.2\u00b0(0.08), 47.2\u00b0(0.26), 49.2\u00b0(0.44), 56.4\u00b0(0.26), 60.0\u00b0(0.11), 89.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176850", "output": "7.70 9.99 6.35\n29 52 39\nZn 0.001 0.999 0.002\nZn 0.501 0.999 0.002\nGe 0.251 0.499 0.002\nS 0.116 0.999 0.270\nS 0.617 -0.001 0.271\nS 0.385 0.499 0.233\nS 0.885 0.499 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnPt3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.14), 32.2\u00b0(0.12), 39.7\u00b0(1.0), 46.2\u00b0(0.51), 52.0\u00b0(0.07), 67.4\u00b0(0.33), 81.2\u00b0(0.39), 85.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20110", "output": "3.93 3.93 3.93\n90 90 90\nMn 0.000 0.000 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.500 0.000\nPt 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi3Se4.\nThe XRD pattern shows main peaks at: 7.0\u00b0(0.07), 21.1\u00b0(0.12), 24.0\u00b0(0.16), 26.4\u00b0(0.07), 28.8\u00b0(1.0), 41.0\u00b0(0.34), 41.4\u00b0(0.36), 46.9\u00b0(0.1), 51.3\u00b0(0.2), 68.0\u00b0(0.17), 75.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108338", "output": "12.91 12.91 12.91\n19 19 19\nBi -0.000 0.000 -0.000\nBi 0.429 0.429 0.429\nBi 0.571 0.571 0.571\nSe 0.133 0.133 0.133\nSe 0.867 0.867 0.867\nSe 0.290 0.290 0.290\nSe 0.710 0.710 0.710"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2SiTc.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.91), 28.6\u00b0(0.81), 37.1\u00b0(0.56), 44.3\u00b0(1.0), 47.9\u00b0(0.19), 53.4\u00b0(0.26), 59.1\u00b0(0.28), 61.7\u00b0(0.19), 62.1\u00b0(0.25), 67.5\u00b0(0.06), 72.0\u00b0(0.12), 74.6\u00b0(0.2), 79.0\u00b0(0.08), 83.7\u00b0(0.09), 86.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72739", "output": "4.50 4.50 4.50\n135 135 65\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nSi 0.250 0.750 0.500\nTc 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAsIr.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.32), 29.2\u00b0(0.47), 41.8\u00b0(1.0), 51.8\u00b0(0.12), 60.5\u00b0(0.18), 76.2\u00b0(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78854", "output": "4.33 4.33 4.33\n60 60 60\nZr 0.500 0.500 0.500\nAs 0.250 0.250 0.250\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2InOsO6.\nThe XRD pattern shows main peaks at: 30.4\u00b0(1.0), 43.5\u00b0(0.26), 54.0\u00b0(0.37), 63.3\u00b0(0.18), 71.8\u00b0(0.17), 80.0\u00b0(0.06), 87.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110503", "output": "5.88 5.88 5.88\n60 60 59\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nIn 0.500 0.500 0.500\nOs 0.000 0.000 0.000\nO 0.760 0.240 0.240\nO 0.240 0.760 0.760\nO 0.240 0.760 0.240\nO 0.760 0.240 0.760\nO 0.240 0.240 0.760\nO 0.760 0.760 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiP2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.14), 28.7\u00b0(1.0), 30.3\u00b0(0.07), 47.4\u00b0(0.22), 48.1\u00b0(0.43), 56.3\u00b0(0.27), 57.6\u00b0(0.14), 69.2\u00b0(0.07), 88.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2376", "output": "5.43 5.43 6.53\n114 114 90\nZn 0.000 0.000 0.000\nZn 0.250 0.750 0.500\nSi 0.500 0.500 0.000\nSi 0.750 0.250 0.500\nP 0.392 0.375 0.250\nP 0.858 0.875 0.250\nP 0.125 0.608 0.750\nP 0.625 0.142 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoAu.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.14), 39.4\u00b0(1.0), 56.9\u00b0(0.16), 64.4\u00b0(0.06), 71.4\u00b0(0.33), 84.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127813", "output": "3.23 3.23 3.23\n90 90 90\nMo 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YVO4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.07), 29.6\u00b0(1.0), 31.9\u00b0(0.12), 35.5\u00b0(0.15), 40.7\u00b0(0.1), 46.9\u00b0(0.06), 48.4\u00b0(0.28), 51.1\u00b0(0.13), 55.4\u00b0(0.16), 60.2\u00b0(0.27), 61.5\u00b0(0.11), 77.8\u00b0(0.07), 78.7\u00b0(0.11), 86.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152058", "output": "6.66 6.66 6.66\n135 135 64\nY 0.625 0.375 0.250\nY 0.375 0.625 0.750\nV 0.125 0.875 0.250\nV 0.875 0.125 0.750\nO 0.060 0.211 0.359\nO 0.352 0.701 0.141\nO 0.701 0.060 0.349\nO 0.211 0.352 0.151\nO 0.940 0.789 0.641\nO 0.648 0.299 0.859\nO 0.299 0.940 0.651\nO 0.789 0.648 0.849"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAlAu2.\nThe XRD pattern shows main peaks at: 28.0\u00b0(0.54), 40.0\u00b0(1.0), 49.5\u00b0(0.17), 57.8\u00b0(0.18), 65.4\u00b0(0.23), 72.6\u00b0(0.36), 86.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15583", "output": "4.51 4.51 4.51\n60 60 60\nMn 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nAu 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2AsSe.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.36), 28.1\u00b0(0.43), 31.6\u00b0(0.12), 34.7\u00b0(1.0), 42.8\u00b0(0.12), 45.3\u00b0(0.23), 47.7\u00b0(0.07), 54.1\u00b0(0.49), 58.1\u00b0(0.05), 66.0\u00b0(0.07), 73.2\u00b0(0.11), 76.8\u00b0(0.21), 83.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75880", "output": "4.00 4.00 6.35\n90 90 90\nHg 0.000 0.500 0.000\nHg 0.500 0.000 0.000\nAs 0.000 0.000 0.500\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2NbAl.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.24), 42.6\u00b0(1.0), 50.4\u00b0(0.11), 61.8\u00b0(0.16), 77.9\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41250", "output": "4.25 4.25 4.25\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nNb 0.750 0.750 0.750\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAgS2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.06), 27.6\u00b0(0.55), 29.0\u00b0(0.17), 32.4\u00b0(1.0), 45.6\u00b0(0.39), 47.4\u00b0(0.34), 54.2\u00b0(0.09), 55.0\u00b0(0.17), 56.6\u00b0(0.07), 57.1\u00b0(0.18), 60.1\u00b0(0.05), 67.9\u00b0(0.11), 75.9\u00b0(0.16), 78.6\u00b0(0.15), 84.3\u00b0(0.06), 85.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169077", "output": "3.98 3.98 6.57\n107 72 120\nEr 0.500 0.500 0.500\nAg 0.000 -0.000 -0.000\nS 0.246 0.754 0.262\nS 0.754 0.246 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb6GaCo2.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.25), 28.8\u00b0(0.23), 29.6\u00b0(0.25), 30.7\u00b0(0.3), 32.6\u00b0(1.0), 35.0\u00b0(0.99), 35.6\u00b0(0.47), 36.0\u00b0(0.24), 36.6\u00b0(0.18), 37.8\u00b0(0.09), 39.2\u00b0(0.24), 40.3\u00b0(0.19), 41.4\u00b0(0.23), 54.7\u00b0(0.12), 56.9\u00b0(0.16), 58.1\u00b0(0.11), 59.6\u00b0(0.17), 60.0\u00b0(0.12), 61.2\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121381", "output": "8.24 8.24 8.24\n112 109 106\nTb 0.042 0.739 0.303\nTb 0.819 0.780 0.599\nTb 0.181 0.780 0.961\nTb 0.819 0.220 0.039\nTb 0.674 0.486 0.812\nTb 0.326 0.138 0.812\nTb 0.181 0.220 0.401\nTb 0.674 0.862 0.188\nTb 0.435 0.739 0.697\nTb 0.565 0.261 0.303\nTb 0.958 0.261 0.697\nTb 0.326 0.514 0.188\nGa -0.000 0.500 0.500\nGa 0.500 0.000 0.500\nCo 0.885 0.885 0.000\nCo 0.663 0.500 0.163\nCo 0.337 0.500 0.837\nCo 0.115 0.115 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Sn.\nThe XRD pattern shows main peaks at: 25.2\u00b0(0.58), 26.0\u00b0(0.29), 26.6\u00b0(0.23), 27.3\u00b0(1.0), 29.7\u00b0(0.65), 31.6\u00b0(0.55), 32.2\u00b0(0.15), 32.7\u00b0(0.11), 33.6\u00b0(0.09), 35.5\u00b0(0.15), 36.4\u00b0(0.17), 41.7\u00b0(0.12), 42.1\u00b0(0.11), 45.8\u00b0(0.12), 48.2\u00b0(0.16), 49.3\u00b0(0.21), 52.5\u00b0(0.08), 53.7\u00b0(0.14), 55.0\u00b0(0.16), 56.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20267", "output": "5.66 8.63 10.66\n90 90 90\nBa 0.750 0.842 0.079\nBa 0.250 0.158 0.921\nBa 0.750 0.342 0.421\nBa 0.250 0.658 0.579\nBa 0.750 0.979 0.682\nBa 0.250 0.021 0.318\nBa 0.750 0.479 0.818\nBa 0.250 0.521 0.182\nSn 0.750 0.754 0.397\nSn 0.250 0.246 0.603\nSn 0.750 0.254 0.103\nSn 0.250 0.746 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaThTi2O6.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.93), 22.7\u00b0(0.15), 25.5\u00b0(0.56), 32.4\u00b0(1.0), 34.4\u00b0(0.23), 39.9\u00b0(0.26), 41.6\u00b0(0.13), 46.5\u00b0(0.28), 47.9\u00b0(0.22), 52.3\u00b0(0.08), 53.8\u00b0(0.15), 57.7\u00b0(0.35), 64.1\u00b0(0.1), 67.7\u00b0(0.16), 77.2\u00b0(0.12), 81.7\u00b0(0.05), 82.7\u00b0(0.05), 86.1\u00b0(0.07), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101437", "output": "3.91 3.91 7.84\n90 90 90\nNa 0.500 0.500 0.000\nTh 0.500 0.500 0.500\nTi 0.000 0.000 0.243\nTi 0.000 0.000 0.757\nO 0.000 0.500 0.282\nO 0.000 0.500 0.718\nO 0.500 0.000 0.282\nO 0.500 0.000 0.718\nO 0.000 0.000 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBiO3.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.11), 30.8\u00b0(1.0), 37.9\u00b0(0.11), 44.1\u00b0(0.28), 49.6\u00b0(0.06), 54.8\u00b0(0.37), 64.1\u00b0(0.16), 72.8\u00b0(0.17), 81.1\u00b0(0.06), 89.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138257", "output": "4.11 4.11 4.11\n90 90 90\nNb 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSnH2.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 39.2\u00b0(0.75), 48.5\u00b0(0.26), 56.6\u00b0(0.14), 64.0\u00b0(0.38), 71.0\u00b0(0.26), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118517", "output": "4.60 4.60 4.60\n60 60 60\nSr 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nH 0.250 0.250 0.250\nH 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdPO4.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.53), 25.0\u00b0(1.0), 31.6\u00b0(0.22), 33.8\u00b0(0.65), 35.7\u00b0(0.22), 40.7\u00b0(0.22), 45.3\u00b0(0.14), 49.9\u00b0(0.51), 51.4\u00b0(0.15), 58.0\u00b0(0.13), 62.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146293", "output": "5.92 5.92 5.92\n106 106 116\nNd 0.250 0.750 0.500\nNd 0.000 0.000 0.000\nP 0.500 0.500 0.000\nP 0.750 0.250 0.500\nO 0.481 0.653 0.828\nO 0.903 0.231 0.328\nO 0.903 0.575 0.672\nO 0.825 0.653 0.172\nO 0.769 0.097 0.672\nO 0.347 0.519 0.172\nO 0.347 0.175 0.828\nO 0.425 0.097 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2InGa.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.09), 34.4\u00b0(1.0), 49.4\u00b0(0.18), 61.6\u00b0(0.37), 72.5\u00b0(0.11), 82.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109617", "output": "5.22 5.22 5.22\n60 60 60\nYb 0.250 0.250 0.250\nYb 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nGa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCoSn.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.14), 35.6\u00b0(1.0), 38.7\u00b0(0.61), 44.2\u00b0(0.29), 46.6\u00b0(0.07), 51.0\u00b0(0.15), 53.8\u00b0(0.13), 58.0\u00b0(0.07), 60.1\u00b0(0.15), 65.9\u00b0(0.16), 69.8\u00b0(0.13), 72.0\u00b0(0.21), 77.3\u00b0(0.09), 83.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23772", "output": "7.09 7.09 7.16\n90 90 120\nHf 0.008 0.400 0.750\nHf 0.600 0.607 0.750\nHf 0.393 0.992 0.750\nHf 0.992 0.393 0.250\nHf 0.607 0.600 0.250\nHf 0.400 0.008 0.250\nCo 0.667 0.333 0.962\nCo 0.000 0.000 0.250\nCo 0.000 0.000 0.750\nCo 0.333 0.667 0.038\nCo 0.667 0.333 0.538\nCo 0.333 0.667 0.462\nSn 0.269 0.269 0.500\nSn 0.000 0.731 0.500\nSn 0.000 0.731 0.000\nSn 0.731 0.000 0.500\nSn 0.731 0.000 0.000\nSn 0.269 0.269 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er3Ag.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.07), 30.8\u00b0(0.62), 34.4\u00b0(1.0), 35.1\u00b0(0.26), 39.8\u00b0(0.23), 46.5\u00b0(0.11), 52.4\u00b0(0.28), 54.1\u00b0(0.1), 62.0\u00b0(0.09), 64.2\u00b0(0.17), 64.6\u00b0(0.26), 85.4\u00b0(0.07), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123179", "output": "3.49 3.49 10.23\n90 90 120\nEr 0.333 0.667 0.225\nEr 0.000 0.000 0.500\nEr 0.667 0.333 0.775\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTmIn2.\nThe XRD pattern shows main peaks at: 34.0\u00b0(1.0), 48.9\u00b0(0.17), 60.9\u00b0(0.35), 71.6\u00b0(0.11), 81.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101027", "output": "5.27 5.27 5.27\n60 60 60\nTb 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nIn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSO4.\nThe XRD pattern shows main peaks at: 19.5\u00b0(1.0), 23.6\u00b0(0.44), 30.5\u00b0(0.2), 33.1\u00b0(0.54), 36.5\u00b0(0.13), 40.7\u00b0(0.53), 48.3\u00b0(0.1), 49.2\u00b0(0.11), 50.9\u00b0(0.07), 54.3\u00b0(0.09), 55.9\u00b0(0.14), 58.3\u00b0(0.14), 60.3\u00b0(0.07), 67.7\u00b0(0.11), 70.0\u00b0(0.1), 73.6\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32945", "output": "4.62 6.75 7.18\n90 140 90\nCo 0.000 0.000 0.000\nCo 0.000 0.500 0.000\nS 0.785 0.250 0.172\nS 0.215 0.750 0.828\nO 0.584 0.750 0.866\nO 0.413 0.750 0.124\nO 0.587 0.250 0.876\nO 0.949 0.935 0.685\nO 0.416 0.250 0.134\nO 0.051 0.065 0.315\nO 0.051 0.435 0.315\nO 0.949 0.565 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNiP.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.58), 47.0\u00b0(1.0), 55.7\u00b0(0.26), 68.6\u00b0(0.16), 75.8\u00b0(0.09), 87.3\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78826", "output": "3.87 3.87 3.87\n60 60 60\nMn 0.000 0.000 0.000\nNi 0.750 0.750 0.750\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6MoC.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.49), 17.0\u00b0(0.78), 21.7\u00b0(0.11), 26.3\u00b0(0.37), 27.7\u00b0(0.66), 34.4\u00b0(0.85), 35.9\u00b0(0.9), 39.0\u00b0(0.21), 41.1\u00b0(1.0), 44.2\u00b0(0.33), 45.1\u00b0(0.15), 47.7\u00b0(0.11), 48.4\u00b0(0.12), 54.2\u00b0(0.19), 57.2\u00b0(0.23), 57.7\u00b0(0.11), 60.4\u00b0(0.12), 72.4\u00b0(0.16), 76.8\u00b0(0.17), 79.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92897", "output": "6.92 5.72 4.10\n90 90 114\nMg 0.604 0.301 0.250\nMg 0.604 0.803 0.250\nMg 0.301 0.138 0.750\nMg 0.301 0.663 0.750\nMg 0.852 0.176 0.750\nMg 0.894 0.697 0.750\nMo 0.131 0.316 0.250\nC 0.312 0.906 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2H.\nThe XRD pattern shows main peaks at: 37.3\u00b0(1.0), 53.8\u00b0(0.14), 67.2\u00b0(0.31), 79.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187754", "output": "3.41 3.42 3.41\n90 90 90\nH 0.000 0.000 0.000\nNb 0.000 0.259 0.500\nNb 0.500 0.741 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZrCuS3.\nThe XRD pattern shows main peaks at: 13.8\u00b0(1.0), 27.7\u00b0(0.07), 31.0\u00b0(0.25), 31.9\u00b0(0.11), 33.2\u00b0(0.28), 36.9\u00b0(0.63), 39.4\u00b0(0.16), 46.2\u00b0(0.09), 46.8\u00b0(0.31), 49.2\u00b0(0.13), 51.4\u00b0(0.08), 57.4\u00b0(0.09), 62.9\u00b0(0.09), 64.7\u00b0(0.07), 70.1\u00b0(0.05), 83.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88380", "output": "3.71 6.70 9.79\n90 90 106\nNa 0.751 0.501 0.750\nNa 0.249 0.499 0.250\nZr 0.000 0.000 0.500\nZr 0.000 0.000 0.000\nCu 0.469 0.937 0.750\nCu 0.531 0.063 0.250\nS 0.921 0.842 0.250\nS 0.367 0.733 0.942\nS 0.079 0.158 0.750\nS 0.367 0.733 0.558\nS 0.633 0.267 0.058\nS 0.633 0.267 0.442"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaVF.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.58), 19.8\u00b0(0.17), 23.3\u00b0(0.57), 27.3\u00b0(0.16), 28.1\u00b0(0.12), 31.5\u00b0(0.16), 33.9\u00b0(0.13), 36.9\u00b0(0.18), 37.8\u00b0(0.09), 40.5\u00b0(0.13), 42.7\u00b0(0.07), 44.6\u00b0(0.11), 45.2\u00b0(0.1), 47.0\u00b0(0.11), 49.2\u00b0(0.15), 50.0\u00b0(0.08), 51.9\u00b0(0.07), 55.6\u00b0(0.1), 60.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138893", "output": "6.35 6.35 4.76\n90 90 90\nNa 0.051 0.285 0.000\nV -0.083 -0.021 0.000\nF 0.293 0.004 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoFeGe2.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.09), 27.0\u00b0(0.06), 31.0\u00b0(0.19), 32.4\u00b0(0.06), 34.7\u00b0(1.0), 39.0\u00b0(0.26), 41.1\u00b0(0.06), 43.2\u00b0(0.22), 44.1\u00b0(0.23), 49.0\u00b0(0.1), 54.5\u00b0(0.11), 56.6\u00b0(0.15), 60.3\u00b0(0.15), 63.5\u00b0(0.15), 68.0\u00b0(0.07), 72.0\u00b0(0.1), 73.8\u00b0(0.09), 75.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149649", "output": "8.55 8.55 4.18\n90 90 152\nHo 0.890 0.110 0.750\nHo 0.110 0.890 0.250\nFe 0.680 0.320 0.750\nFe 0.320 0.680 0.250\nGe 0.545 0.455 0.750\nGe 0.455 0.545 0.250\nGe 0.251 0.749 0.750\nGe 0.749 0.251 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SBr3.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.08), 23.7\u00b0(0.07), 25.4\u00b0(0.58), 34.9\u00b0(1.0), 46.5\u00b0(0.22), 51.2\u00b0(0.31), 52.2\u00b0(0.07), 53.7\u00b0(0.26), 67.9\u00b0(0.07), 72.5\u00b0(0.12), 73.8\u00b0(0.1), 78.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39444", "output": "7.53 7.53 7.53\n149 149 43\nS 0.000 0.000 0.000\nBr 0.750 0.250 0.500\nBr 0.250 0.750 0.500\nBr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCuRe.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.82), 29.1\u00b0(0.31), 39.3\u00b0(0.3), 42.1\u00b0(1.0), 44.3\u00b0(0.17), 49.7\u00b0(0.52), 60.7\u00b0(0.18), 71.3\u00b0(0.14), 73.2\u00b0(0.09), 74.5\u00b0(0.2), 78.8\u00b0(0.12), 86.4\u00b0(0.13), 87.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67160", "output": "2.65 2.65 6.13\n90 90 119\nBe 0.000 0.000 0.992\nCu 0.333 0.667 0.690\nRe 0.667 0.333 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta4AlC3.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.25), 14.3\u00b0(0.1), 33.3\u00b0(0.23), 35.1\u00b0(0.13), 38.1\u00b0(1.0), 59.5\u00b0(0.21), 72.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86426", "output": "3.11 3.11 24.75\n90 90 120\nTa 0.667 0.333 0.340\nTa 0.333 0.667 0.840\nTa 0.333 0.667 0.660\nTa 0.667 0.333 0.160\nTa 0.333 0.667 0.445\nTa 0.667 0.333 0.945\nTa 0.667 0.333 0.555\nTa 0.333 0.667 0.055\nAl 0.667 0.333 0.750\nAl 0.333 0.667 0.250\nC 0.000 0.000 0.390\nC 0.000 0.000 0.890\nC 0.000 0.000 0.610\nC 0.000 0.000 0.000\nC 0.000 0.000 0.110\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuNiPt.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.36), 30.2\u00b0(0.28), 43.2\u00b0(1.0), 51.2\u00b0(0.18), 53.6\u00b0(0.07), 62.8\u00b0(0.17), 71.2\u00b0(0.09), 79.3\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189165", "output": "4.19 4.19 4.19\n59 60 60\nNi 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nPt 0.750 0.750 0.750\nAl 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAl3.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.09), 39.1\u00b0(1.0), 41.8\u00b0(0.21), 47.2\u00b0(0.27), 64.8\u00b0(0.22), 68.9\u00b0(0.09), 74.5\u00b0(0.14), 82.2\u00b0(0.2), 83.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26272", "output": "3.85 3.85 5.11\n112 112 90\nTi 0.000 0.000 0.000\nAl 0.500 0.500 -0.000\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFe4Cu3O12.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 50.7\u00b0(0.27), 63.2\u00b0(0.47), 74.5\u00b0(0.13), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121984", "output": "6.24 6.24 6.24\n70 70 109\nY 0.000 -0.000 1.000\nFe 0.500 -0.000 -0.000\nFe -0.000 -0.000 0.500\nFe -0.000 0.500 0.000\nFe 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nCu 0.500 0.500 0.000\nCu 0.000 0.500 0.500\nO 0.523 0.823 0.300\nO 0.477 0.177 0.700\nO 0.823 0.700 0.477\nO 0.177 0.300 0.523\nO 0.177 0.700 0.123\nO 0.300 0.477 0.823\nO 0.300 0.123 0.177\nO 0.700 0.877 0.823\nO 0.123 0.823 0.700\nO 0.700 0.523 0.177\nO 0.823 0.300 0.877\nO 0.877 0.177 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThB4Rh4.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.09), 23.4\u00b0(0.2), 28.7\u00b0(0.17), 33.3\u00b0(0.3), 35.4\u00b0(0.31), 39.3\u00b0(1.0), 41.1\u00b0(0.1), 44.5\u00b0(0.13), 53.9\u00b0(0.21), 59.5\u00b0(0.11), 63.5\u00b0(0.29), 69.9\u00b0(0.24), 71.2\u00b0(0.06), 80.9\u00b0(0.06), 83.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145130", "output": "5.38 5.38 7.61\n90 90 90\nTh 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nB 0.500 0.835 0.849\nB 0.335 0.000 0.349\nB 0.665 0.000 0.349\nB 0.500 0.165 0.849\nB 0.000 0.335 0.651\nB 0.165 0.500 0.151\nB 0.835 0.500 0.151\nB 0.000 0.665 0.651\nRh 0.500 0.751 0.145\nRh 0.249 0.500 0.855\nRh 0.751 0.500 0.855\nRh 0.000 0.749 0.355\nRh 0.000 0.251 0.355\nRh 0.251 0.000 0.645\nRh 0.749 0.000 0.645\nRh 0.500 0.249 0.145"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAu.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.75), 38.7\u00b0(1.0), 47.9\u00b0(0.22), 55.9\u00b0(0.17), 63.2\u00b0(0.29), 70.1\u00b0(0.35), 83.1\u00b0(0.11), 89.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14718", "output": "3.29 3.29 3.29\n90 90 90\nMg 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgRhO.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 31.3\u00b0(0.58), 40.5\u00b0(0.54), 44.0\u00b0(0.66), 51.3\u00b0(0.14), 55.0\u00b0(0.66), 61.3\u00b0(0.17), 65.3\u00b0(0.06), 71.1\u00b0(0.11), 78.5\u00b0(0.17), 80.9\u00b0(0.1), 82.1\u00b0(0.17), 89.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118694", "output": "4.12 4.12 2.86\n90 90 120\nMg 0.000 0.000 0.000\nRh 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Au.\nThe XRD pattern shows main peaks at: 12.0\u00b0(0.44), 21.9\u00b0(0.3), 27.0\u00b0(1.0), 29.6\u00b0(0.11), 35.8\u00b0(0.12), 37.8\u00b0(0.38), 39.3\u00b0(0.36), 39.8\u00b0(0.15), 47.0\u00b0(0.23), 49.5\u00b0(0.06), 55.6\u00b0(0.13), 61.8\u00b0(0.2), 63.9\u00b0(0.17), 68.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179072", "output": "4.77 4.77 7.86\n107 90 60\nBa -0.048 0.378 0.656\nBa 0.458 0.368 0.138\nAu 0.205 0.873 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSm3S4.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.8), 31.5\u00b0(1.0), 45.2\u00b0(0.78), 53.6\u00b0(0.39), 56.2\u00b0(0.26), 65.9\u00b0(0.1), 74.8\u00b0(0.29), 83.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104749", "output": "6.95 6.95 6.94\n80 80 33\nCe 0.000 0.000 0.000\nSm 0.752 0.752 0.750\nSm 0.500 0.500 0.500\nSm 0.248 0.248 0.250\nS 0.374 0.374 0.875\nS 0.125 0.125 0.625\nS 0.875 0.875 0.375\nS 0.626 0.626 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYZnIn.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.15), 26.2\u00b0(0.28), 37.4\u00b0(1.0), 46.3\u00b0(0.08), 54.0\u00b0(0.17), 67.5\u00b0(0.34), 79.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191185", "output": "4.81 4.81 4.81\n60 60 60\nY 0.500 0.500 0.500\nZn 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nIn 0.000 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBi.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 34.1\u00b0(0.41), 41.6\u00b0(0.12), 49.0\u00b0(0.15), 54.9\u00b0(0.2), 59.5\u00b0(0.3), 66.2\u00b0(0.13), 69.7\u00b0(0.1), 80.6\u00b0(0.07), 82.0\u00b0(0.07), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156738", "output": "3.72 5.26 4.34\n90 90 45\nYb 0.000 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBr2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.5), 23.0\u00b0(1.0), 26.5\u00b0(0.18), 27.1\u00b0(0.28), 35.6\u00b0(0.7), 39.7\u00b0(0.08), 42.8\u00b0(0.79), 46.3\u00b0(0.1), 46.9\u00b0(0.16), 48.6\u00b0(0.13), 53.8\u00b0(0.09), 54.4\u00b0(0.19), 55.0\u00b0(0.08), 59.2\u00b0(0.13), 60.2\u00b0(0.26), 69.8\u00b0(0.09), 74.1\u00b0(0.09), 80.0\u00b0(0.12), 84.2\u00b0(0.1), 86.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134118", "output": "3.75 3.87 6.82\n90 90 90\nAg 0.467 0.000 0.000\nBr -0.033 0.000 0.736\nBr -0.033 0.000 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2RhAu.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.11), 25.4\u00b0(0.39), 36.2\u00b0(1.0), 42.7\u00b0(0.07), 44.7\u00b0(0.11), 52.1\u00b0(0.16), 58.9\u00b0(0.16), 65.1\u00b0(0.33), 76.9\u00b0(0.1), 82.5\u00b0(0.08), 88.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161379", "output": "4.96 4.96 4.96\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nRh 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYPd6O8.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.05), 21.7\u00b0(0.09), 30.9\u00b0(0.06), 34.6\u00b0(1.0), 38.0\u00b0(0.42), 54.9\u00b0(0.19), 57.3\u00b0(0.23), 59.7\u00b0(0.23), 64.3\u00b0(0.16), 75.1\u00b0(0.19), 77.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143163", "output": "5.79 5.79 5.79\n90 90 90\nNa 0.500 0.500 0.500\nY 0.000 0.000 0.000\nPd 0.251 0.000 0.500\nPd 0.749 0.000 0.500\nPd 0.500 0.251 0.000\nPd 0.500 0.749 0.000\nPd 0.000 0.500 0.251\nPd 0.000 0.500 0.749\nO 0.241 0.241 0.241\nO 0.759 0.759 0.759\nO 0.759 0.759 0.241\nO 0.759 0.241 0.759\nO 0.241 0.241 0.759\nO 0.241 0.759 0.241\nO 0.241 0.759 0.759\nO 0.759 0.241 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Te.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.1), 14.3\u00b0(0.2), 20.1\u00b0(0.16), 22.6\u00b0(0.4), 23.1\u00b0(0.38), 24.8\u00b0(0.09), 26.0\u00b0(0.58), 26.7\u00b0(1.0), 33.8\u00b0(0.09), 37.6\u00b0(0.91), 38.8\u00b0(0.2), 46.2\u00b0(0.21), 47.3\u00b0(0.22), 53.5\u00b0(0.08), 55.1\u00b0(0.13), 60.8\u00b0(0.21), 61.4\u00b0(0.07), 61.9\u00b0(0.18), 63.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113510", "output": "8.27 8.29 4.64\n106 55 119\nBa 0.022 0.002 0.883\nBa 0.702 0.359 0.880\nBa 0.345 0.644 0.880\nTe 0.522 0.002 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaPt.\nThe XRD pattern shows main peaks at: 38.6\u00b0(1.0), 43.9\u00b0(0.18), 45.4\u00b0(0.32), 65.0\u00b0(0.23), 66.1\u00b0(0.1), 77.2\u00b0(0.14), 79.3\u00b0(0.26), 82.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188664", "output": "2.83 2.83 4.12\n90 90 90\nPt -0.000 0.000 0.000\nTa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbF3.\nThe XRD pattern shows main peaks at: 22.5\u00b0(1.0), 27.6\u00b0(0.33), 31.3\u00b0(0.43), 35.9\u00b0(0.08), 38.9\u00b0(0.73), 42.2\u00b0(0.06), 45.9\u00b0(0.5), 48.3\u00b0(0.14), 56.6\u00b0(0.64), 57.0\u00b0(0.25), 65.4\u00b0(0.08), 66.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116375", "output": "7.02 4.09 5.77\n122 135 98\nNb 0.513 0.265 0.147\nF 0.700 0.451 0.022\nF 0.639 -0.001 0.399\nF 0.030 0.173 0.182"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta4GaTe4Se4.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.75), 16.1\u00b0(0.17), 22.9\u00b0(0.09), 26.9\u00b0(0.4), 28.1\u00b0(0.07), 32.6\u00b0(1.0), 35.6\u00b0(0.36), 40.2\u00b0(0.5), 42.7\u00b0(0.54), 46.7\u00b0(0.74), 49.7\u00b0(0.06), 55.4\u00b0(0.1), 58.1\u00b0(0.17), 60.1\u00b0(0.21), 63.3\u00b0(0.17), 65.2\u00b0(0.11), 68.2\u00b0(0.06), 70.0\u00b0(0.11), 73.0\u00b0(0.29), 74.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154044", "output": "7.78 7.78 7.78\n60 60 60\nTa 0.208 0.597 0.597\nTa 0.597 0.597 0.208\nTa 0.597 0.597 0.597\nTa 0.597 0.208 0.597\nGa 0.000 0.000 0.000\nTe 0.410 0.863 0.863\nTe 0.863 0.863 0.410\nTe 0.863 0.863 0.863\nTe 0.863 0.410 0.863\nSe 0.894 0.369 0.369\nSe 0.369 0.369 0.894\nSe 0.369 0.369 0.369\nSe 0.369 0.894 0.369"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSnAu.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.11), 23.8\u00b0(0.23), 24.9\u00b0(0.39), 32.6\u00b0(0.85), 38.4\u00b0(1.0), 42.6\u00b0(0.5), 45.7\u00b0(0.26), 46.3\u00b0(0.09), 51.2\u00b0(0.25), 58.7\u00b0(0.18), 65.7\u00b0(0.22), 66.7\u00b0(0.19), 69.4\u00b0(0.19), 72.3\u00b0(0.22), 79.7\u00b0(0.12), 82.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56734", "output": "4.69 4.69 7.47\n90 90 120\nY 0.000 0.000 0.747\nY 0.000 0.000 0.247\nSn 0.333 0.667 0.972\nSn 0.667 0.333 0.472\nAu 0.667 0.333 0.074\nAu 0.333 0.667 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3UO4.\nThe XRD pattern shows main peaks at: 16.2\u00b0(1.0), 19.0\u00b0(0.3), 25.6\u00b0(0.15), 26.4\u00b0(0.14), 30.4\u00b0(0.38), 31.7\u00b0(0.15), 32.1\u00b0(0.22), 32.7\u00b0(0.22), 37.1\u00b0(0.36), 38.6\u00b0(0.16), 41.2\u00b0(0.19), 42.0\u00b0(0.17), 46.9\u00b0(0.06), 49.1\u00b0(0.12), 50.8\u00b0(0.06), 52.5\u00b0(0.06), 54.6\u00b0(0.22), 67.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13282", "output": "6.73 6.73 6.97\n58 58 60\nNa 0.000 0.500 -0.000\nNa 0.500 -0.000 -0.000\nNa 0.500 0.500 -0.000\nNa 0.500 -0.000 0.500\nNa 0.500 0.500 0.500\nNa 0.000 0.500 0.500\nU 0.000 0.000 0.000\nU -0.000 -0.000 0.500\nO 0.218 0.218 0.282\nO 0.216 0.784 0.250\nO 0.218 0.218 0.782\nO 0.216 0.784 0.750\nO 0.784 0.216 0.250\nO 0.782 0.782 0.218\nO 0.784 0.216 0.750\nO 0.782 0.782 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2NiO4.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.28), 27.4\u00b0(0.13), 31.3\u00b0(1.0), 33.5\u00b0(0.76), 41.5\u00b0(0.1), 42.1\u00b0(0.27), 43.8\u00b0(0.33), 48.1\u00b0(0.37), 54.4\u00b0(0.11), 54.9\u00b0(0.14), 56.3\u00b0(0.09), 58.6\u00b0(0.35), 65.4\u00b0(0.1), 65.8\u00b0(0.13), 67.3\u00b0(0.09), 70.4\u00b0(0.11), 76.0\u00b0(0.1), 77.2\u00b0(0.1), 80.3\u00b0(0.11), 86.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149471", "output": "7.05 7.05 7.05\n148 148 44\nLa 0.363 0.363 0.000\nLa 0.637 0.637 0.000\nNi 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500\nO 0.182 0.182 -0.000\nO 0.818 0.818 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbRuF6.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.12), 23.1\u00b0(1.0), 27.1\u00b0(0.62), 35.9\u00b0(0.16), 40.6\u00b0(0.11), 43.1\u00b0(0.64), 47.2\u00b0(0.16), 50.2\u00b0(0.07), 56.0\u00b0(0.07), 60.7\u00b0(0.1), 61.3\u00b0(0.21), 73.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2718", "output": "5.11 5.11 5.11\n97 97 97\nRb 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nF 0.262 0.262 0.919\nF 0.262 0.919 0.262\nF 0.738 0.081 0.738\nF 0.738 0.738 0.081\nF 0.081 0.738 0.738\nF 0.919 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPa.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.98), 31.1\u00b0(0.29), 33.1\u00b0(0.53), 36.7\u00b0(1.0), 46.0\u00b0(0.45), 47.4\u00b0(0.06), 59.0\u00b0(0.39), 61.4\u00b0(0.16), 68.3\u00b0(0.17), 71.6\u00b0(0.15), 74.7\u00b0(0.11), 78.0\u00b0(0.09), 79.0\u00b0(0.08), 88.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123950", "output": "3.13 3.13 5.76\n90 90 120\nMg 0.333 0.667 0.250\nPa 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3ErCl6.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.18), 15.8\u00b0(0.22), 22.4\u00b0(1.0), 31.8\u00b0(0.66), 39.3\u00b0(0.43), 45.6\u00b0(0.43), 56.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105686", "output": "7.95 7.95 7.95\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nCl 0.770 0.230 0.230\nCl 0.230 0.230 0.770\nCl 0.230 0.770 0.770\nCl 0.230 0.770 0.230\nCl 0.770 0.230 0.770\nCl 0.770 0.770 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnP3HO10.\nThe XRD pattern shows main peaks at: 15.1\u00b0(1.0), 18.0\u00b0(0.07), 20.1\u00b0(0.07), 21.1\u00b0(0.06), 24.5\u00b0(0.06), 26.7\u00b0(0.08), 29.9\u00b0(0.23), 30.5\u00b0(0.23), 33.7\u00b0(0.05), 36.5\u00b0(0.07), 44.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119322", "output": "6.19 6.19 6.44\n71 71 82\nLi 0.105 -0.105 0.500\nMn 0.321 0.679 0.000\nP 0.798 0.560 0.088\nP 0.418 0.582 0.500\nP 0.440 0.202 0.912\nH 0.771 0.229 -0.000\nO 0.645 0.672 0.934\nO 0.300 0.990 0.001\nO 0.381 0.758 0.627\nO 0.674 0.597 0.339\nO 0.697 0.165 0.876\nO 0.835 0.303 0.124\nO 0.403 0.326 0.661\nO 0.242 0.619 0.373\nO 0.010 0.700 -0.001\nO 0.328 0.355 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCrO3.\nThe XRD pattern shows main peaks at: 22.9\u00b0(0.17), 32.6\u00b0(1.0), 40.2\u00b0(0.21), 46.7\u00b0(0.37), 52.6\u00b0(0.1), 58.1\u00b0(0.41), 68.2\u00b0(0.21), 77.6\u00b0(0.17), 82.2\u00b0(0.08), 86.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92601", "output": "3.89 3.89 3.89\n90 90 90\nLa 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Ni.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.11), 28.0\u00b0(0.09), 29.4\u00b0(0.11), 30.9\u00b0(1.0), 31.7\u00b0(0.37), 32.3\u00b0(0.45), 33.5\u00b0(0.29), 34.8\u00b0(0.33), 36.1\u00b0(0.16), 38.0\u00b0(0.14), 41.7\u00b0(0.12), 42.8\u00b0(0.08), 48.6\u00b0(0.16), 53.2\u00b0(0.16), 55.0\u00b0(0.13), 56.0\u00b0(0.13), 56.9\u00b0(0.29), 59.2\u00b0(0.15), 60.6\u00b0(0.1), 78.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117120", "output": "6.37 6.92 9.76\n90 90 90\nSm 0.326 0.179 0.566\nSm 0.174 0.679 0.934\nSm 0.674 0.821 0.066\nSm 0.826 0.321 0.434\nSm 0.674 0.821 0.434\nSm 0.826 0.321 0.066\nSm 0.326 0.179 0.934\nSm 0.174 0.679 0.566\nSm 0.856 0.032 0.750\nSm 0.644 0.532 0.750\nSm 0.144 0.968 0.250\nSm 0.356 0.468 0.250\nNi 0.066 0.387 0.750\nNi 0.434 0.887 0.750\nNi 0.934 0.613 0.250\nNi 0.566 0.113 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCO.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 16.8\u00b0(0.88), 19.3\u00b0(0.83), 23.8\u00b0(0.4), 25.6\u00b0(0.47), 30.7\u00b0(0.14), 33.5\u00b0(0.16), 33.9\u00b0(0.15), 35.3\u00b0(0.16), 37.6\u00b0(0.11), 38.0\u00b0(0.22), 39.3\u00b0(0.28), 42.4\u00b0(0.09), 42.9\u00b0(0.12), 45.0\u00b0(0.07), 48.4\u00b0(0.11), 52.0\u00b0(0.07), 54.9\u00b0(0.08), 55.8\u00b0(0.09), 63.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138380", "output": "5.29 5.29 9.31\n90 90 90\nY 0.000 0.000 0.787\nC 0.000 0.000 0.138\nO 0.000 0.000 -0.018"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCu2Si2.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.32), 35.1\u00b0(0.41), 36.0\u00b0(1.0), 36.6\u00b0(0.14), 44.2\u00b0(0.36), 51.6\u00b0(0.14), 57.7\u00b0(0.19), 58.7\u00b0(0.14), 64.3\u00b0(0.11), 65.5\u00b0(0.13), 76.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164179", "output": "4.09 4.09 5.70\n111 111 90\nCe -0.000 -0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nSi 0.621 0.621 0.241\nSi 0.379 0.379 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGeRuPd.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.15), 30.0\u00b0(0.26), 42.9\u00b0(1.0), 50.8\u00b0(0.06), 53.2\u00b0(0.07), 62.3\u00b0(0.16), 70.7\u00b0(0.08), 78.6\u00b0(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191137", "output": "4.22 4.22 4.22\n60 60 60\nRu 0.500 0.500 0.500\nGe 0.250 0.250 0.250\nPd -0.000 -0.000 0.000\nLi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcPbAu2.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 48.5\u00b0(0.18), 60.4\u00b0(0.36), 71.1\u00b0(0.12), 81.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40459", "output": "5.31 5.31 5.31\n60 60 60\nAc 0.250 0.250 0.250\nPb 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErMn2Ge2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.08), 32.4\u00b0(0.36), 33.2\u00b0(0.07), 33.9\u00b0(0.99), 36.5\u00b0(1.0), 46.5\u00b0(0.56), 48.2\u00b0(0.46), 58.7\u00b0(0.4), 61.5\u00b0(0.15), 67.8\u00b0(0.17), 69.2\u00b0(0.31), 69.7\u00b0(0.08), 79.6\u00b0(0.05), 88.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15395", "output": "3.91 3.91 6.06\n108 108 90\nEr 0.000 0.000 0.000\nMn 0.250 0.750 0.500\nMn 0.750 0.250 0.500\nGe 0.619 0.619 0.237\nGe 0.381 0.381 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBi5.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.21), 14.2\u00b0(0.08), 24.5\u00b0(0.07), 27.5\u00b0(1.0), 37.3\u00b0(0.49), 41.1\u00b0(0.34), 50.2\u00b0(0.2), 56.7\u00b0(0.15), 66.8\u00b0(0.18), 72.4\u00b0(0.15), 74.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123822", "output": "4.39 4.39 12.47\n90 90 120\nNa 0.000 0.000 0.250\nBi 0.667 0.333 0.074\nBi 0.667 0.333 0.578\nBi 0.333 0.667 0.426\nBi 0.333 0.667 0.922\nBi 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSnRu.\nThe XRD pattern shows main peaks at: 22.5\u00b0(0.08), 36.5\u00b0(1.0), 39.6\u00b0(0.75), 54.9\u00b0(0.3), 58.6\u00b0(0.08), 69.8\u00b0(0.31), 71.8\u00b0(0.14), 73.1\u00b0(0.25), 85.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184160", "output": "4.55 4.55 3.15\n90 90 120\nHf 0.000 -0.000 0.000\nSn 0.667 0.333 0.500\nRu 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3CrTe4.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 29.9\u00b0(0.06), 39.0\u00b0(0.54), 43.2\u00b0(0.46), 52.7\u00b0(0.19), 59.6\u00b0(0.15), 79.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178529", "output": "4.19 4.19 11.97\n90 89 59\nMn -0.000 -0.000 0.750\nMn 0.000 1.000 0.996\nMn 1.000 0.000 0.504\nCr -0.000 -0.000 0.250\nTe 0.333 0.333 0.372\nTe 0.333 0.333 0.876\nTe 0.667 0.667 0.128\nTe 0.667 0.667 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 28.4\u00b0(0.92), 29.4\u00b0(1.0), 37.5\u00b0(0.19), 41.4\u00b0(0.35), 46.4\u00b0(0.1), 51.6\u00b0(0.37), 52.2\u00b0(0.21), 55.9\u00b0(0.34), 61.1\u00b0(0.13), 68.7\u00b0(0.15), 72.4\u00b0(0.16), 80.0\u00b0(0.11), 84.0\u00b0(0.09), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149325", "output": "6.07 6.07 7.83\n90 90 120\nRb 0.000 0.000 0.000\nRb 0.000 0.000 0.500\nRb 0.667 0.333 0.750\nRb 0.333 0.667 0.250\nTe 0.667 0.333 0.250\nTe 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeF4.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 41.1\u00b0(0.39), 47.8\u00b0(0.22), 74.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22445", "output": "4.66 4.66 4.66\n109 109 109\nGe 0.000 0.000 0.000\nF -0.000 -0.000 0.630\nF 0.370 0.370 0.370\nF 0.630 0.000 -0.000\nF -0.000 0.630 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSbBr2.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 38.9\u00b0(0.78), 48.2\u00b0(0.29), 56.2\u00b0(0.12), 63.6\u00b0(0.37), 70.5\u00b0(0.27), 83.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115726", "output": "4.63 4.63 6.54\n90 90 90\nRb 0.500 0.500 0.503\nSb 0.000 0.000 0.003\nBr 0.000 0.000 0.502\nBr 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbMoO.\nThe XRD pattern shows main peaks at: 29.9\u00b0(0.19), 35.3\u00b0(1.0), 37.1\u00b0(0.21), 48.4\u00b0(0.1), 53.1\u00b0(0.22), 65.4\u00b0(0.15), 65.8\u00b0(0.14), 66.6\u00b0(0.2), 89.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183314", "output": "3.45 3.45 4.84\n90 90 120\nSb -0.000 -0.000 0.000\nMo 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrBe2Cl.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 22.3\u00b0(0.06), 30.3\u00b0(0.06), 32.4\u00b0(0.25), 38.0\u00b0(0.33), 43.4\u00b0(0.13), 44.9\u00b0(0.11), 46.0\u00b0(0.17), 64.7\u00b0(0.05), 76.0\u00b0(0.08), 81.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67172", "output": "2.95 2.95 7.96\n90 90 90\nZr 0.500 0.500 0.782\nBe 0.000 0.000 0.024\nBe 0.500 0.500 0.132\nCl 0.000 0.000 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaS3.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.53), 24.9\u00b0(0.23), 27.5\u00b0(1.0), 32.8\u00b0(0.96), 35.7\u00b0(0.27), 39.9\u00b0(0.15), 42.7\u00b0(0.13), 45.5\u00b0(0.32), 46.5\u00b0(0.18), 51.1\u00b0(0.15), 56.8\u00b0(0.14), 59.9\u00b0(0.14), 61.9\u00b0(0.15), 68.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34573", "output": "5.07 8.47 10.07\n90 90 90\nBa 0.016 0.500 0.000\nBa 0.984 0.000 0.500\nBa 0.027 0.000 0.000\nBa 0.973 0.500 0.500\nS 0.470 0.245 0.492\nS 0.411 0.187 0.290\nS 0.530 0.255 0.992\nS 0.411 0.813 0.710\nS 0.589 0.687 0.210\nS 0.984 0.750 0.250\nS 0.016 0.250 0.250\nS 0.984 0.250 0.750\nS 0.530 0.745 0.008\nS 0.016 0.750 0.750\nS 0.470 0.755 0.508\nS 0.589 0.313 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMn2Sn.\nThe XRD pattern shows main peaks at: 29.0\u00b0(0.24), 41.4\u00b0(1.0), 51.3\u00b0(0.08), 60.0\u00b0(0.17), 68.0\u00b0(0.11), 75.5\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156788", "output": "4.36 4.36 4.36\n60 60 60\nTa 0.750 0.750 0.750\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb2SeS.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.6), 29.3\u00b0(1.0), 42.0\u00b0(0.82), 49.7\u00b0(0.33), 52.0\u00b0(0.27), 60.9\u00b0(0.13), 69.0\u00b0(0.39), 76.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103435", "output": "7.46 7.46 7.46\n33 33 33\nPb 0.247 0.247 0.247\nPb 0.753 0.753 0.753\nSe 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CCl.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.54), 29.5\u00b0(0.27), 31.2\u00b0(1.0), 37.1\u00b0(0.35), 44.7\u00b0(0.3), 45.8\u00b0(0.25), 49.2\u00b0(0.13), 54.5\u00b0(0.09), 65.1\u00b0(0.08), 65.9\u00b0(0.2), 70.3\u00b0(0.08), 73.9\u00b0(0.1), 77.3\u00b0(0.06), 78.9\u00b0(0.06), 83.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117902", "output": "4.05 4.05 4.55\n90 90 90\nC 0.000 0.000 0.283\nC 0.500 0.500 0.717\nCl 0.000 0.000 0.635\nCl 0.500 0.500 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyRh2Pb.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.09), 37.8\u00b0(1.0), 54.6\u00b0(0.17), 68.3\u00b0(0.36), 80.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106943", "output": "4.76 4.76 4.76\n60 60 60\nDy 0.500 0.500 0.500\nRh 0.250 0.250 0.250\nRh 0.750 0.750 0.750\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePO4.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.22), 25.8\u00b0(1.0), 35.5\u00b0(0.08), 37.9\u00b0(0.15), 39.1\u00b0(0.08), 41.3\u00b0(0.13), 48.4\u00b0(0.09), 53.0\u00b0(0.06), 58.1\u00b0(0.12), 65.4\u00b0(0.08), 66.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11777", "output": "5.05 5.05 11.29\n90 90 120\nFe -0.000 0.453 0.167\nFe 0.547 0.547 0.500\nFe 0.453 -0.000 0.833\nP -0.000 0.451 0.667\nP 0.549 0.549 0.000\nP 0.451 -0.000 0.333\nO 0.417 0.324 0.895\nO 0.324 0.417 0.105\nO 0.583 0.907 0.439\nO 0.093 0.676 0.772\nO 0.138 0.732 0.294\nO 0.406 0.268 0.373\nO 0.268 0.406 0.627\nO 0.676 0.093 0.228\nO 0.732 0.138 0.706\nO 0.862 0.594 0.040\nO 0.594 0.862 0.960\nO 0.907 0.583 0.561"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTiGaRh.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.54), 42.0\u00b0(1.0), 49.7\u00b0(0.24), 61.0\u00b0(0.15), 76.8\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191143", "output": "4.30 4.30 4.30\n60 60 60\nLi 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nGa 0.750 0.750 0.750\nTi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4BePd.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.48), 18.2\u00b0(0.07), 25.9\u00b0(0.08), 30.4\u00b0(1.0), 31.8\u00b0(0.71), 36.9\u00b0(0.21), 40.4\u00b0(0.14), 48.6\u00b0(0.36), 53.2\u00b0(0.36), 55.8\u00b0(0.11), 62.5\u00b0(0.13), 63.3\u00b0(0.28), 66.5\u00b0(0.05), 68.8\u00b0(0.06), 74.9\u00b0(0.23), 78.6\u00b0(0.05), 86.5\u00b0(0.07), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64012", "output": "6.89 6.89 6.89\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nBe 0.250 0.250 0.250\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2SeO2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.08), 24.8\u00b0(0.14), 32.8\u00b0(1.0), 33.7\u00b0(0.4), 45.8\u00b0(0.15), 48.3\u00b0(0.19), 58.1\u00b0(0.22), 59.7\u00b0(0.4), 68.8\u00b0(0.09), 70.8\u00b0(0.07), 76.5\u00b0(0.07), 80.2\u00b0(0.07), 80.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49819", "output": "3.77 6.51 3.77\n73 90 106\nTm 0.657 0.313 0.343\nTm 0.343 0.687 0.657\nSe 0.000 0.000 0.000\nO 0.250 0.500 0.250\nO 0.750 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRb2InF6.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.21), 27.6\u00b0(1.0), 33.9\u00b0(0.07), 39.4\u00b0(0.44), 48.8\u00b0(0.37), 56.9\u00b0(0.26), 71.4\u00b0(0.08), 78.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167941", "output": "6.47 6.47 6.47\n60 59 60\nK 0.500 0.500 0.500\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nIn 0.000 0.000 -0.000\nF 0.229 0.771 0.229\nF 0.771 0.771 0.229\nF 0.771 0.229 0.771\nF 0.771 0.229 0.229\nF 0.229 0.771 0.771\nF 0.229 0.229 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Tl.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.11), 20.9\u00b0(1.0), 25.6\u00b0(0.8), 28.0\u00b0(0.46), 35.6\u00b0(0.12), 37.5\u00b0(0.2), 37.9\u00b0(0.73), 38.4\u00b0(0.19), 40.4\u00b0(0.1), 43.3\u00b0(0.31), 46.7\u00b0(0.31), 49.2\u00b0(0.16), 52.7\u00b0(0.08), 53.4\u00b0(0.08), 54.7\u00b0(0.16), 63.4\u00b0(0.16), 67.9\u00b0(0.14), 69.1\u00b0(0.12), 71.3\u00b0(0.09), 74.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93824", "output": "4.69 4.80 5.56\n90 114 90\nLi 0.243 0.750 0.486\nLi 0.757 0.250 0.514\nLi 0.582 0.750 0.164\nLi 0.418 0.250 0.836\nTl 0.901 0.750 0.803\nTl 0.099 0.250 0.197"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaAu2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.14), 24.9\u00b0(0.28), 35.5\u00b0(1.0), 43.9\u00b0(0.09), 51.1\u00b0(0.18), 57.7\u00b0(0.12), 63.8\u00b0(0.39), 75.2\u00b0(0.12), 86.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100729", "output": "5.05 5.05 5.05\n60 60 60\nLi 0.000 0.000 0.000\nLa 0.500 0.500 0.500\nAu 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMgS.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.65), 25.2\u00b0(0.85), 32.6\u00b0(0.39), 35.8\u00b0(0.99), 41.6\u00b0(0.11), 44.3\u00b0(1.0), 49.2\u00b0(0.13), 51.7\u00b0(0.11), 64.4\u00b0(0.39), 70.2\u00b0(0.24), 75.9\u00b0(0.09), 81.4\u00b0(0.17), 86.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135428", "output": "5.02 5.02 3.54\n90 90 120\nY 0.667 0.333 0.000\nMg 0.000 0.000 0.000\nS 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTe2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.41), 23.4\u00b0(0.17), 26.2\u00b0(1.0), 30.4\u00b0(0.52), 32.1\u00b0(0.1), 35.0\u00b0(0.42), 39.7\u00b0(0.4), 40.8\u00b0(0.31), 41.4\u00b0(0.27), 42.2\u00b0(0.19), 43.8\u00b0(0.18), 49.5\u00b0(0.12), 52.9\u00b0(0.22), 58.7\u00b0(0.08), 62.5\u00b0(0.12), 65.2\u00b0(0.17), 67.0\u00b0(0.1), 67.8\u00b0(0.07), 68.5\u00b0(0.08), 70.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129930", "output": "4.47 4.28 6.50\n90 77 118\nTm 0.000 0.333 0.333\nTe 0.245 -0.044 0.595\nTe 0.755 0.711 0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2GaC.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.2), 39.3\u00b0(1.0), 60.0\u00b0(0.21), 74.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16765", "output": "3.08 3.08 13.36\n90 90 120\nTi 0.333 0.667 0.086\nTi 0.667 0.333 0.586\nTi 0.667 0.333 0.914\nTi 0.333 0.667 0.414\nGa 0.333 0.667 0.750\nGa 0.667 0.333 0.250\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH4Pd2Pt.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.43), 36.1\u00b0(1.0), 36.9\u00b0(0.13), 40.5\u00b0(0.16), 42.7\u00b0(0.28), 60.2\u00b0(0.21), 61.9\u00b0(0.1), 70.7\u00b0(0.12), 73.8\u00b0(0.24), 76.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188856", "output": "4.24 4.24 5.37\n113 113 89\nMg 0.000 0.000 0.000\nH 0.576 0.576 0.725\nH 0.424 0.851 0.275\nH 0.851 0.424 0.275\nH 0.149 0.149 0.725\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAl2Pd.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.98), 29.2\u00b0(0.16), 41.8\u00b0(1.0), 49.5\u00b0(0.5), 60.7\u00b0(0.16), 76.4\u00b0(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18764", "output": "4.32 4.32 4.32\n60 59 60\nLi 0.000 0.000 0.000\nAl 0.250 0.250 0.250\nAl 0.750 0.750 0.750\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPmZn2.\nThe XRD pattern shows main peaks at: 21.2\u00b0(0.21), 34.9\u00b0(1.0), 41.2\u00b0(0.12), 50.2\u00b0(0.17), 55.0\u00b0(0.05), 62.6\u00b0(0.34), 73.7\u00b0(0.11), 84.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42111", "output": "5.14 5.14 5.14\n60 60 60\nCa 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nZn 1.000 1.000 1.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InNF.\nThe XRD pattern shows main peaks at: 17.1\u00b0(1.0), 25.8\u00b0(0.72), 28.5\u00b0(0.46), 31.1\u00b0(0.52), 34.7\u00b0(0.11), 37.8\u00b0(0.46), 38.8\u00b0(0.41), 43.7\u00b0(0.12), 46.3\u00b0(0.5), 52.3\u00b0(0.12), 53.0\u00b0(0.11), 56.0\u00b0(0.15), 59.1\u00b0(0.21), 60.0\u00b0(0.09), 61.2\u00b0(0.11), 62.6\u00b0(0.11), 65.4\u00b0(0.11), 66.9\u00b0(0.16), 77.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118254", "output": "3.29 5.42 3.46\n90 90 72\nIn 0.414 0.064 0.000\nN -0.215 0.323 0.000\nF 0.055 -0.219 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrS2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.53), 28.6\u00b0(1.0), 40.9\u00b0(0.69), 48.3\u00b0(0.27), 50.6\u00b0(0.26), 59.2\u00b0(0.11), 65.1\u00b0(0.12), 67.0\u00b0(0.34), 74.4\u00b0(0.25), 79.8\u00b0(0.09), 88.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114082", "output": "4.42 4.42 6.25\n90 90 90\nBa 0.000 0.000 0.250\nSr 0.500 0.500 0.750\nS 0.000 0.000 0.750\nS 0.500 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu7W.\nThe XRD pattern shows main peaks at: 33.2\u00b0(1.0), 39.6\u00b0(0.62), 47.7\u00b0(0.56), 57.3\u00b0(0.22), 60.4\u00b0(0.19), 64.7\u00b0(0.15), 65.9\u00b0(0.07), 67.9\u00b0(0.12), 69.7\u00b0(0.11), 84.2\u00b0(0.15), 85.4\u00b0(0.07), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130017", "output": "3.35 5.67 7.63\n90 90 90\nPu 0.730 0.261 0.237\nPu 0.000 0.500 0.000\nPu 0.730 0.739 0.763\nPu 0.500 0.000 0.000\nPu 0.270 0.261 0.763\nPu 0.500 0.500 0.500\nPu 0.270 0.739 0.237\nW 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErGaPd.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.09), 33.7\u00b0(0.28), 35.2\u00b0(1.0), 37.7\u00b0(0.1), 40.8\u00b0(0.44), 41.4\u00b0(0.1), 54.0\u00b0(0.09), 55.0\u00b0(0.15), 56.7\u00b0(0.06), 59.4\u00b0(0.07), 62.3\u00b0(0.06), 67.4\u00b0(0.13), 69.6\u00b0(0.1), 70.6\u00b0(0.1), 74.3\u00b0(0.06), 77.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152125", "output": "4.43 6.84 7.63\n90 90 90\nEr 0.250 0.985 0.300\nEr 0.750 0.515 0.800\nEr 0.750 0.015 0.700\nEr 0.250 0.485 0.200\nGa 0.250 0.321 0.577\nGa 0.750 0.179 0.077\nGa 0.750 0.679 0.423\nGa 0.250 0.821 0.923\nPd 0.250 0.222 0.905\nPd 0.750 0.278 0.405\nPd 0.750 0.778 0.095\nPd 0.250 0.722 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMoC2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.22), 32.9\u00b0(0.42), 33.6\u00b0(1.0), 34.9\u00b0(0.39), 40.0\u00b0(0.36), 43.4\u00b0(0.75), 51.7\u00b0(0.32), 59.2\u00b0(0.33), 66.9\u00b0(0.11), 69.4\u00b0(0.3), 69.8\u00b0(0.12), 72.6\u00b0(0.14), 76.2\u00b0(0.14), 82.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188901", "output": "3.12 3.12 5.74\n74 74 60\nHf 0.672 0.672 0.984\nMo 0.496 0.496 0.512\nC 0.087 0.087 0.740\nC 0.245 0.245 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPd3.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.09), 37.4\u00b0(0.24), 40.1\u00b0(0.24), 42.6\u00b0(1.0), 55.9\u00b0(0.14), 67.4\u00b0(0.16), 74.5\u00b0(0.18), 81.4\u00b0(0.19), 83.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191484", "output": "4.50 5.56 5.56\n119 90 90\nPd 0.750 0.832 0.168\nPd 0.750 0.335 0.168\nPd 0.750 0.832 0.665\nPd 0.250 0.168 0.832\nPd 0.250 0.665 0.832\nPd 0.250 0.168 0.335\nTi 0.250 0.667 0.333\nTi 0.750 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCuRh2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.26), 32.7\u00b0(0.06), 35.7\u00b0(0.55), 42.3\u00b0(0.19), 43.5\u00b0(1.0), 47.0\u00b0(0.46), 57.5\u00b0(0.06), 65.0\u00b0(0.19), 68.6\u00b0(0.14), 77.3\u00b0(0.1), 79.8\u00b0(0.1), 83.2\u00b0(0.14), 84.0\u00b0(0.1), 84.8\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71046", "output": "2.73 2.73 6.41\n90 90 90\nBe 0.000 0.000 0.502\nCu 0.500 0.500 0.712\nRh 0.000 0.000 0.994\nRh 0.500 0.500 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.13), 27.2\u00b0(0.33), 34.3\u00b0(0.08), 36.7\u00b0(1.0), 51.2\u00b0(0.08), 52.5\u00b0(0.08), 53.1\u00b0(0.15), 65.9\u00b0(0.15), 66.3\u00b0(0.31), 78.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78963", "output": "3.45 5.77 3.45\n72 90 107\nLi 0.695 0.390 0.213\nMg 0.036 0.073 0.872\nMg 0.353 0.707 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLaZn2.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.49), 36.1\u00b0(1.0), 42.6\u00b0(0.27), 51.9\u00b0(0.17), 57.0\u00b0(0.12), 64.9\u00b0(0.33), 69.3\u00b0(0.08), 76.5\u00b0(0.11), 80.7\u00b0(0.08), 87.6\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156920", "output": "4.98 4.98 4.98\n60 60 60\nLi 0.750 0.750 0.750\nLa 0.250 0.250 0.250\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTe.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 31.6\u00b0(0.45), 45.3\u00b0(0.39), 53.7\u00b0(0.44), 56.3\u00b0(0.12), 66.0\u00b0(0.06), 72.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1248", "output": "4.00 4.00 4.00\n60 60 60\nBe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTc2.\nThe XRD pattern shows main peaks at: 34.5\u00b0(0.48), 37.0\u00b0(0.9), 40.1\u00b0(0.12), 40.5\u00b0(1.0), 41.5\u00b0(0.62), 61.8\u00b0(0.08), 63.5\u00b0(0.34), 65.9\u00b0(0.24), 68.4\u00b0(0.3), 72.8\u00b0(0.24), 84.6\u00b0(0.17), 87.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152226", "output": "5.20 5.20 8.65\n90 90 120\nHf 0.667 0.333 0.063\nHf 0.333 0.667 0.563\nHf 0.333 0.667 0.937\nHf 0.667 0.333 0.437\nTc 0.655 0.828 0.250\nTc 0.172 0.828 0.250\nTc 0.172 0.345 0.250\nTc 0.345 0.172 0.750\nTc 0.828 0.172 0.750\nTc 0.828 0.655 0.750\nTc 0.000 0.000 0.000\nTc 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Zn.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.06), 28.8\u00b0(0.15), 31.7\u00b0(0.05), 36.7\u00b0(1.0), 39.5\u00b0(0.42), 48.3\u00b0(0.1), 51.5\u00b0(0.06), 57.1\u00b0(0.14), 64.1\u00b0(0.18), 69.8\u00b0(0.31), 78.0\u00b0(0.11), 82.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36528", "output": "3.23 3.23 6.09\n105 105 90\nHf 0.659 0.659 0.319\nHf 0.341 0.341 0.681\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2AsSe.\nThe XRD pattern shows main peaks at: 24.2\u00b0(1.0), 39.7\u00b0(0.25), 40.2\u00b0(0.48), 47.0\u00b0(0.33), 47.9\u00b0(0.15), 57.3\u00b0(0.08), 63.1\u00b0(0.06), 63.9\u00b0(0.11), 72.3\u00b0(0.17), 73.3\u00b0(0.08), 77.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107331", "output": "4.55 4.55 6.28\n90 90 90\nIn 0.500 0.000 0.761\nIn 0.000 0.500 0.239\nAs 0.500 0.500 0.000\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiGeN2O.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.69), 19.3\u00b0(0.75), 25.6\u00b0(1.0), 26.3\u00b0(0.17), 31.6\u00b0(0.13), 33.2\u00b0(0.37), 35.8\u00b0(0.36), 36.4\u00b0(0.44), 37.8\u00b0(0.39), 40.5\u00b0(0.17), 41.5\u00b0(0.16), 49.6\u00b0(0.15), 52.2\u00b0(0.09), 55.6\u00b0(0.12), 57.3\u00b0(0.14), 60.3\u00b0(0.08), 64.7\u00b0(0.16), 65.6\u00b0(0.17), 69.4\u00b0(0.13), 72.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39100", "output": "5.40 5.02 5.41\n90 116 90\nSi 0.166 0.315 0.520\nSi 0.834 0.815 0.480\nGe 0.522 0.316 0.176\nGe 0.478 0.816 0.824\nN 0.590 0.675 0.172\nN 0.151 0.654 0.576\nN 0.849 0.154 0.424\nN 0.410 0.175 0.828\nO 0.255 0.244 0.274\nO 0.745 0.744 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2Se3.\nThe XRD pattern shows main peaks at: 3.3\u00b0(0.36), 6.6\u00b0(0.06), 13.2\u00b0(0.96), 16.5\u00b0(0.05), 30.5\u00b0(1.0), 33.3\u00b0(0.16), 54.2\u00b0(0.72), 56.0\u00b0(0.14), 63.4\u00b0(0.11), 88.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28799", "output": "3.39 3.39 26.89\n90 90 120\nTe 0.334 0.668 0.821\nTe 0.334 0.667 0.681\nMo 0.333 0.666 0.008\nMo 0.334 0.668 0.494\nMo 0.666 0.332 0.251\nMo 0.667 0.334 0.751\nSe 0.333 0.666 0.312\nSe 0.666 0.332 -0.054\nSe 0.667 0.334 0.432\nSe 0.666 0.333 0.069\nSe 0.667 0.335 0.555\nSe 0.333 0.666 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBr3.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.38), 15.1\u00b0(0.1), 15.8\u00b0(0.17), 17.8\u00b0(0.12), 20.6\u00b0(0.07), 26.7\u00b0(0.23), 28.0\u00b0(0.2), 32.4\u00b0(1.0), 35.6\u00b0(0.07), 46.4\u00b0(0.5), 46.8\u00b0(0.29), 57.8\u00b0(0.16), 58.4\u00b0(0.08), 67.8\u00b0(0.09), 77.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12028", "output": "6.70 6.78 6.78\n59 80 70\nIn -0.000 0.833 0.333\nIn 0.000 0.167 0.667\nBr 0.250 0.766 -0.000\nBr 0.754 0.925 0.656\nBr 0.750 0.234 0.000\nBr 0.246 0.075 0.344\nBr 0.754 0.580 0.344\nBr 0.246 0.420 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2TlCu.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.1), 35.4\u00b0(1.0), 41.8\u00b0(0.06), 51.0\u00b0(0.17), 63.6\u00b0(0.38), 75.0\u00b0(0.1), 85.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161224", "output": "5.07 5.07 5.07\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nTl 0.750 0.750 0.750\nCu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHo2S4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.26), 21.3\u00b0(0.13), 26.2\u00b0(1.0), 34.0\u00b0(0.9), 40.5\u00b0(0.65), 43.4\u00b0(0.05), 48.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176788", "output": "7.21 7.21 7.21\n109 109 109\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nHo 0.123 0.750 0.873\nHo 0.250 0.623 0.373\nHo 0.377 0.250 0.627\nHo 0.750 0.877 0.127\nS 0.007 0.863 0.500\nS 0.007 0.363 0.500\nS 0.137 0.137 0.144\nS 0.493 0.993 0.356\nS 0.363 0.507 0.000\nS 0.493 0.993 0.856\nS 0.637 0.637 0.644\nS 0.863 0.507 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2Co2O5.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.26), 25.4\u00b0(0.09), 34.4\u00b0(0.44), 35.3\u00b0(1.0), 43.2\u00b0(0.24), 49.4\u00b0(0.28), 52.2\u00b0(0.1), 55.7\u00b0(0.06), 58.3\u00b0(0.06), 62.2\u00b0(0.38), 64.0\u00b0(0.17), 72.4\u00b0(0.08), 74.7\u00b0(0.14), 82.7\u00b0(0.08), 83.2\u00b0(0.08), 88.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39034", "output": "3.69 3.69 7.01\n90 90 90\nYb 0.000 0.000 1.000\nYb 0.000 0.000 0.500\nCo 0.500 0.500 0.232\nCo 0.500 0.500 0.768\nO 0.500 0.000 0.212\nO 0.500 0.000 0.788\nO 0.000 0.500 0.212\nO 0.000 0.500 0.788\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAsO4.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.22), 25.0\u00b0(1.0), 33.1\u00b0(0.78), 35.6\u00b0(0.24), 49.4\u00b0(0.61), 51.3\u00b0(0.15), 57.8\u00b0(0.15), 62.4\u00b0(0.18), 63.7\u00b0(0.13), 69.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21783", "output": "5.97 5.97 5.97\n106 106 115\nYb 0.125 0.875 0.250\nYb 0.875 0.125 0.750\nAs 0.375 0.625 0.750\nAs 0.625 0.375 0.250\nO 0.795 0.731 0.436\nO 0.359 0.795 0.564\nO 0.731 0.795 0.936\nO 0.795 0.359 0.064\nO 0.641 0.205 0.436\nO 0.205 0.269 0.564\nO 0.205 0.641 0.936\nO 0.269 0.205 0.064"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2CdIn.\nThe XRD pattern shows main peaks at: 33.3\u00b0(1.0), 47.8\u00b0(0.18), 59.5\u00b0(0.36), 69.9\u00b0(0.11), 79.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109303", "output": "5.38 5.38 5.38\n60 60 60\nSm 0.750 0.750 0.750\nSm 0.250 0.250 0.250\nCd 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2AgHg.\nThe XRD pattern shows main peaks at: 35.2\u00b0(1.0), 50.7\u00b0(0.18), 63.2\u00b0(0.37), 74.5\u00b0(0.12), 85.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37391", "output": "5.10 5.10 5.10\n60 60 60\nTm 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nAg 0.250 0.250 0.250\nHg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHfBe2.\nThe XRD pattern shows main peaks at: 12.3\u00b0(1.0), 24.7\u00b0(0.22), 32.3\u00b0(0.23), 34.7\u00b0(0.37), 37.4\u00b0(0.09), 41.1\u00b0(0.27), 46.3\u00b0(0.11), 48.1\u00b0(0.15), 50.2\u00b0(0.13), 53.2\u00b0(0.11), 61.0\u00b0(0.09), 69.0\u00b0(0.05), 78.2\u00b0(0.07), 82.2\u00b0(0.08), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66747", "output": "2.77 2.77 7.21\n90 90 90\nLi 0.500 0.500 0.809\nHf 0.000 0.000 0.451\nBe 0.000 0.000 0.053\nBe 0.500 0.500 0.187"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CuO3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.09), 31.0\u00b0(0.57), 33.1\u00b0(0.73), 34.1\u00b0(1.0), 42.8\u00b0(0.21), 44.0\u00b0(0.08), 44.8\u00b0(0.19), 45.9\u00b0(0.26), 52.0\u00b0(0.18), 55.8\u00b0(0.3), 57.8\u00b0(0.27), 61.8\u00b0(0.17), 64.5\u00b0(0.12), 69.5\u00b0(0.09), 71.8\u00b0(0.12), 77.3\u00b0(0.08), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15581", "output": "3.52 3.96 6.87\n106 104 90\nSr 0.647 0.147 0.294\nSr 0.353 0.853 0.706\nCu 0.000 0.500 0.000\nO 0.000 0.000 0.000\nO 0.845 0.345 0.690\nO 0.155 0.655 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoMnAl.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.17), 21.0\u00b0(0.61), 32.5\u00b0(0.42), 34.2\u00b0(1.0), 39.0\u00b0(0.66), 40.4\u00b0(0.63), 40.7\u00b0(0.49), 41.1\u00b0(0.15), 42.8\u00b0(0.13), 59.1\u00b0(0.21), 61.7\u00b0(0.2), 62.4\u00b0(0.12), 63.3\u00b0(0.18), 64.9\u00b0(0.15), 66.9\u00b0(0.09), 68.0\u00b0(0.08), 72.1\u00b0(0.25), 72.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109399", "output": "5.25 5.25 5.25\n120 116 92\nHo 0.137 0.887 0.250\nHo 0.863 0.113 0.750\nMn 0.500 -0.000 0.000\nMn 0.500 0.500 0.500\nAl -0.000 0.500 0.500\nAl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsPd5.\nThe XRD pattern shows main peaks at: 38.2\u00b0(0.16), 39.3\u00b0(1.0), 39.9\u00b0(0.85), 41.4\u00b0(0.08), 42.1\u00b0(0.36), 46.5\u00b0(0.26), 48.7\u00b0(0.06), 49.2\u00b0(0.18), 64.0\u00b0(0.09), 64.6\u00b0(0.12), 70.1\u00b0(0.07), 70.8\u00b0(0.08), 72.4\u00b0(0.06), 80.8\u00b0(0.07), 81.8\u00b0(0.07), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20774", "output": "4.81 4.81 8.58\n94 94 108\nAs 0.251 0.205 0.712\nAs 0.795 0.749 0.288\nPd 0.227 0.703 0.827\nPd 0.297 0.773 0.173\nPd 0.748 0.181 0.827\nPd 0.819 0.252 0.173\nPd 0.670 0.624 0.647\nPd 0.376 0.330 0.353\nPd 0.766 0.720 0.992\nPd 0.280 0.234 0.008\nPd 0.837 0.163 0.500\nPd 0.208 0.792 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbKr.\nThe XRD pattern shows main peaks at: 35.6\u00b0(1.0), 51.2\u00b0(0.17), 63.9\u00b0(0.33), 75.4\u00b0(0.1), 86.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129360", "output": "3.57 3.57 3.57\n90 90 90\nNb 0.500 0.500 0.500\nKr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NaLaTi4O12.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.14), 22.5\u00b0(0.09), 23.2\u00b0(0.08), 32.0\u00b0(1.0), 39.4\u00b0(0.24), 45.8\u00b0(0.33), 57.0\u00b0(0.37), 66.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176590", "output": "5.60 5.60 8.84\n71 71 90\nBa 0.753 0.753 0.495\nBa 0.247 0.247 0.505\nNa -0.000 0.000 0.000\nLa 0.500 0.500 0.000\nTi 0.621 0.121 0.757\nTi 0.379 0.879 0.243\nTi 0.121 0.621 0.757\nTi 0.879 0.379 0.243\nO 0.375 0.375 0.761\nO 0.137 0.137 0.239\nO 0.863 0.863 0.761\nO 0.625 0.625 0.239\nO 0.863 0.375 0.761\nO 0.625 0.137 0.239\nO 0.375 0.863 0.761\nO 0.137 0.625 0.239\nO 0.750 0.250 0.500\nO 0.500 0.000 0.000\nO 0.250 0.750 0.500\nO -0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCo.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.32), 11.9\u00b0(1.0), 14.6\u00b0(0.43), 16.9\u00b0(0.54), 18.9\u00b0(0.24), 20.6\u00b0(0.29), 24.0\u00b0(0.34), 25.5\u00b0(0.12), 26.9\u00b0(0.33), 28.0\u00b0(0.3), 29.4\u00b0(0.12), 30.6\u00b0(0.21), 31.9\u00b0(0.19), 35.1\u00b0(0.16), 37.2\u00b0(0.26), 38.4\u00b0(0.18), 42.2\u00b0(0.09), 44.8\u00b0(0.1), 46.5\u00b0(0.14), 51.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135284", "output": "7.41 7.41 10.58\n90 90 90\nLa 0.000 0.000 0.823\nCo 0.000 0.000 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMo2O8.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.38), 26.0\u00b0(0.66), 28.9\u00b0(1.0), 35.3\u00b0(0.56), 43.9\u00b0(0.28), 49.5\u00b0(0.16), 51.2\u00b0(0.19), 53.4\u00b0(0.22), 55.5\u00b0(0.09), 59.9\u00b0(0.22), 61.8\u00b0(0.17), 63.7\u00b0(0.09), 77.1\u00b0(0.1), 82.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151406", "output": "6.18 6.18 4.47\n90 90 60\nZr 0.000 0.000 0.000\nMo 0.667 0.667 0.161\nMo 0.333 0.333 0.839\nO 0.664 0.168 0.752\nO 0.832 0.336 0.248\nO 0.336 0.832 0.248\nO 0.168 0.664 0.752\nO 0.832 0.832 0.248\nO 0.168 0.168 0.752\nO 0.667 0.667 0.778\nO 0.333 0.333 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2.\nThe XRD pattern shows main peaks at: 27.6\u00b0(1.0), 37.2\u00b0(0.49), 39.4\u00b0(0.07), 42.3\u00b0(0.18), 44.3\u00b0(0.05), 55.3\u00b0(0.58), 56.9\u00b0(0.18), 64.4\u00b0(0.1), 65.6\u00b0(0.07), 70.0\u00b0(0.21), 72.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151931", "output": "4.58 5.39 5.39\n63 90 90\nV -0.000 0.750 0.250\nV 0.500 0.250 0.250\nV 0.000 0.250 0.750\nV 0.500 0.750 0.750\nO 0.800 0.900 0.900\nO 0.300 0.100 0.600\nO 0.200 0.100 0.100\nO 0.700 0.900 0.400\nO 0.300 0.600 0.100\nO 0.800 0.400 0.400\nO 0.700 0.400 0.900\nO 0.200 0.600 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Mg.\nThe XRD pattern shows main peaks at: 10.3\u00b0(0.16), 19.1\u00b0(0.11), 24.4\u00b0(0.17), 26.2\u00b0(0.28), 31.2\u00b0(0.22), 32.3\u00b0(0.3), 32.8\u00b0(1.0), 35.2\u00b0(0.13), 40.9\u00b0(0.1), 44.1\u00b0(0.09), 45.5\u00b0(0.17), 48.7\u00b0(0.1), 55.7\u00b0(0.11), 56.5\u00b0(0.1), 58.0\u00b0(0.22), 59.0\u00b0(0.07), 59.7\u00b0(0.12), 64.2\u00b0(0.08), 68.9\u00b0(0.09), 80.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30465", "output": "3.74 8.81 5.54\n90 90 77\nSm 0.979 0.041 0.000\nSm 0.661 0.679 0.000\nSm 0.799 0.403 0.500\nSm 0.117 0.766 0.500\nMg 0.321 0.358 0.000\nMg 0.457 0.087 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNb2CuBrO7.\nThe XRD pattern shows main peaks at: 7.5\u00b0(0.38), 15.0\u00b0(0.14), 22.6\u00b0(0.23), 27.3\u00b0(0.69), 30.3\u00b0(0.11), 32.2\u00b0(1.0), 35.7\u00b0(0.14), 38.1\u00b0(0.1), 44.8\u00b0(0.28), 46.2\u00b0(0.35), 52.0\u00b0(0.06), 54.4\u00b0(0.2), 56.2\u00b0(0.07), 57.4\u00b0(0.14), 61.4\u00b0(0.07), 67.4\u00b0(0.1), 76.6\u00b0(0.13), 84.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151174", "output": "3.93 3.93 11.80\n90 90 90\nLa 0.000 0.000 0.000\nNb 0.500 0.500 0.191\nNb 0.500 0.500 0.809\nCu 0.500 0.500 0.500\nBr 0.000 0.000 0.500\nO 0.000 0.500 0.153\nO 0.500 0.000 0.153\nO 0.000 0.500 0.847\nO 0.500 0.000 0.847\nO 0.500 0.500 0.344\nO 0.500 0.500 0.656\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSi.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.13), 22.3\u00b0(0.26), 27.3\u00b0(0.29), 27.9\u00b0(0.39), 30.1\u00b0(1.0), 32.3\u00b0(0.73), 33.2\u00b0(0.74), 36.0\u00b0(0.42), 37.3\u00b0(0.45), 40.8\u00b0(0.33), 47.1\u00b0(0.23), 48.4\u00b0(0.18), 51.6\u00b0(0.16), 52.7\u00b0(0.36), 53.6\u00b0(0.11), 58.9\u00b0(0.34), 61.6\u00b0(0.21), 69.9\u00b0(0.11), 72.1\u00b0(0.14), 74.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20242", "output": "3.86 5.73 7.97\n90 90 90\nTb 0.250 0.386 0.679\nTb 0.750 0.614 0.321\nTb 0.750 0.886 0.821\nTb 0.250 0.114 0.179\nSi 0.250 0.870 0.538\nSi 0.750 0.130 0.462\nSi 0.750 0.370 0.962\nSi 0.250 0.630 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2AsAu.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.09), 35.8\u00b0(1.0), 42.2\u00b0(0.05), 51.5\u00b0(0.18), 64.3\u00b0(0.36), 75.8\u00b0(0.12), 86.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39748", "output": "5.02 5.02 5.02\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nAs 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrY3.\nThe XRD pattern shows main peaks at: 30.5\u00b0(1.0), 35.3\u00b0(0.37), 51.0\u00b0(0.26), 60.4\u00b0(0.28), 60.8\u00b0(0.13), 63.6\u00b0(0.12), 83.1\u00b0(0.11), 85.5\u00b0(0.07), 86.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38415", "output": "6.19 6.19 6.19\n131 131 70\nPr 0.000 0.000 0.000\nY 0.750 0.250 0.500\nY 0.250 0.750 0.500\nY 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiRuF6.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.99), 22.0\u00b0(0.25), 31.3\u00b0(1.0), 36.9\u00b0(0.56), 38.6\u00b0(0.13), 44.9\u00b0(0.75), 55.8\u00b0(0.37), 65.4\u00b0(0.4), 82.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100086", "output": "5.71 5.71 5.71\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nF 0.751 0.249 0.249\nF 0.249 0.249 0.751\nF 0.249 0.751 0.751\nF 0.249 0.751 0.249\nF 0.751 0.249 0.751\nF 0.751 0.751 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TiMn4O8.\nThe XRD pattern shows main peaks at: 18.1\u00b0(1.0), 18.6\u00b0(0.15), 21.6\u00b0(0.11), 30.1\u00b0(0.08), 35.6\u00b0(0.16), 36.0\u00b0(0.1), 36.7\u00b0(0.24), 37.8\u00b0(0.14), 38.2\u00b0(0.14), 42.5\u00b0(0.69), 43.8\u00b0(0.64), 44.2\u00b0(0.62), 61.5\u00b0(0.18), 62.7\u00b0(0.32), 63.4\u00b0(0.18), 64.5\u00b0(0.31), 78.0\u00b0(0.09), 78.9\u00b0(0.08), 80.7\u00b0(0.07), 81.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145513", "output": "5.93 6.04 5.87\n120 121 57\nLi -0.002 -0.009 0.497\nLi 0.010 0.494 -0.010\nLi 0.498 0.003 -0.003\nTi 0.526 0.501 0.026\nMn 0.001 -0.003 -0.000\nMn 0.494 0.008 0.502\nMn 0.500 0.500 0.502\nMn 0.980 0.499 0.483\nO 0.265 0.264 0.742\nO 0.731 0.762 0.260\nO 0.737 0.751 0.729\nO 0.254 0.256 0.270\nO 0.244 0.729 0.232\nO 0.764 0.239 0.254\nO 0.235 0.734 0.744\nO 0.762 0.271 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te3.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.11), 16.8\u00b0(0.31), 26.9\u00b0(0.34), 27.5\u00b0(0.22), 28.4\u00b0(0.62), 30.3\u00b0(1.0), 32.6\u00b0(0.16), 34.1\u00b0(0.24), 39.0\u00b0(0.21), 40.9\u00b0(0.21), 44.5\u00b0(0.05), 49.6\u00b0(0.12), 52.7\u00b0(0.38), 54.2\u00b0(0.13), 66.9\u00b0(0.05), 68.0\u00b0(0.1), 83.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176706", "output": "4.42 10.53 17.06\n90 90 90\nRb 0.750 0.961 0.625\nRb 0.250 0.039 0.875\nRb 0.250 0.461 0.375\nRb 0.750 0.539 0.125\nRb 0.250 0.039 0.375\nRb 0.750 0.961 0.125\nRb 0.750 0.539 0.625\nRb 0.250 0.461 0.875\nTe 0.250 0.750 0.503\nTe 0.750 0.250 0.997\nTe 0.750 0.250 0.497\nTe 0.250 0.750 0.003\nTe 0.250 0.750 0.747\nTe 0.750 0.250 0.753\nTe 0.750 0.250 0.253\nTe 0.250 0.750 0.247\nTe 0.750 0.750 0.875\nTe 0.250 0.250 0.625\nTe 0.250 0.250 0.125\nTe 0.750 0.750 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SN.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.18), 22.3\u00b0(0.15), 26.2\u00b0(1.0), 31.8\u00b0(0.29), 32.7\u00b0(0.29), 42.7\u00b0(0.14), 45.6\u00b0(0.09), 49.2\u00b0(0.06), 49.8\u00b0(0.07), 51.1\u00b0(0.06), 53.6\u00b0(0.06), 60.3\u00b0(0.09), 63.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4298", "output": "4.41 3.76 8.28\n90 106 90\nS 0.206 0.626 0.608\nS 0.794 0.126 0.892\nS 0.794 0.374 0.392\nS 0.206 0.874 0.108\nN 0.823 0.555 0.578\nN 0.177 0.055 0.922\nN 0.177 0.445 0.422\nN 0.823 0.945 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnGa2Se4.\nThe XRD pattern shows main peaks at: 27.7\u00b0(1.0), 37.4\u00b0(0.07), 45.6\u00b0(0.47), 46.7\u00b0(0.2), 53.2\u00b0(0.15), 55.2\u00b0(0.25), 68.2\u00b0(0.06), 73.5\u00b0(0.1), 83.5\u00b0(0.05), 86.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94879", "output": "5.50 5.50 6.95\n113 113 90\nMn 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nSe 0.850 0.850 0.241\nSe 0.391 0.391 0.241\nSe 0.150 0.609 0.759\nSe 0.609 0.150 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPRuRh.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.73), 44.7\u00b0(1.0), 55.5\u00b0(0.18), 65.0\u00b0(0.18), 73.8\u00b0(0.24), 82.3\u00b0(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191169", "output": "4.06 4.06 4.06\n60 60 60\nRu 0.500 0.500 0.500\nLi 0.750 0.750 0.750\nRh -0.000 -0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc2Be.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.49), 19.5\u00b0(0.21), 28.6\u00b0(1.0), 29.4\u00b0(0.36), 33.4\u00b0(0.61), 38.3\u00b0(0.39), 39.6\u00b0(0.08), 43.3\u00b0(0.11), 48.4\u00b0(0.29), 49.0\u00b0(0.33), 55.3\u00b0(0.12), 57.6\u00b0(0.09), 63.4\u00b0(0.2), 63.8\u00b0(0.14), 66.1\u00b0(0.18), 76.5\u00b0(0.15), 84.0\u00b0(0.07), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65500", "output": "3.32 3.32 9.12\n90 90 90\nBa 0.500 0.500 0.000\nSc 0.000 0.000 0.658\nSc 0.000 0.000 0.342\nBe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3OF5.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 33.3\u00b0(0.39), 37.6\u00b0(0.07), 38.5\u00b0(0.14), 42.3\u00b0(0.07), 51.2\u00b0(0.34), 54.3\u00b0(0.16), 56.6\u00b0(0.12), 61.3\u00b0(0.08), 63.6\u00b0(0.06), 65.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42281", "output": "4.78 5.80 8.06\n92 90 90\nMn 0.491 0.515 0.003\nMn 0.512 0.164 0.675\nMn 0.461 0.827 0.325\nMn 0.018 0.676 0.647\nMn 0.018 0.353 0.334\nMn 0.006 0.977 0.016\nO 0.198 0.637 0.429\nO 0.305 0.785 0.107\nF 0.808 0.368 0.571\nF 0.703 0.206 0.915\nF 0.717 0.530 0.223\nF 0.679 0.861 0.551\nF 0.190 0.972 0.770\nF 0.304 0.468 0.769\nF 0.206 0.280 0.100\nF 0.786 0.039 0.246\nF 0.296 0.140 0.440\nF 0.803 0.703 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH8C6O4.\nThe XRD pattern shows main peaks at: 9.0\u00b0(1.0), 18.1\u00b0(0.08), 23.1\u00b0(0.1), 24.2\u00b0(0.1), 24.8\u00b0(0.19), 25.2\u00b0(0.17), 26.9\u00b0(0.08), 27.6\u00b0(0.1), 28.6\u00b0(0.1), 29.2\u00b0(0.06), 34.3\u00b0(0.06), 44.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103918", "output": "4.07 4.54 9.92\n83 82 63\nZn 0.243 0.086 0.213\nH 0.588 0.225 0.363\nH 0.080 0.240 0.543\nH 0.458 0.749 0.641\nH 0.886 0.301 0.791\nH 0.372 0.778 0.908\nH 0.639 -0.005 0.890\nH 0.736 0.960 0.628\nH 0.173 0.500 0.779\nC 0.806 0.590 0.037\nC 0.659 0.744 0.901\nC 0.884 0.546 0.779\nC 0.102 0.618 0.409\nC 0.986 0.505 0.528\nC 0.745 0.712 0.642\nO 0.027 0.284 0.042\nO 0.002 0.930 0.365\nO 0.364 0.390 0.317\nO 0.724 0.756 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSc.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.19), 29.6\u00b0(0.35), 32.0\u00b0(0.27), 35.4\u00b0(1.0), 44.1\u00b0(0.19), 56.3\u00b0(0.23), 57.1\u00b0(0.14), 65.6\u00b0(0.18), 69.0\u00b0(0.11), 84.4\u00b0(0.06), 88.1\u00b0(0.06), 88.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129313", "output": "3.23 3.23 6.04\n90 90 120\nNa 0.333 0.667 0.250\nSc 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrMnF.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.34), 26.9\u00b0(0.3), 33.0\u00b0(1.0), 35.7\u00b0(0.13), 40.9\u00b0(0.23), 43.1\u00b0(0.32), 47.3\u00b0(0.38), 49.4\u00b0(0.05), 53.5\u00b0(0.4), 55.3\u00b0(0.16), 64.3\u00b0(0.21), 69.1\u00b0(0.11), 75.6\u00b0(0.06), 78.7\u00b0(0.14), 80.7\u00b0(0.09), 83.5\u00b0(0.09), 85.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118286", "output": "2.72 2.72 6.62\n90 90 90\nZr 0.000 0.000 0.687\nMn 0.000 0.000 0.299\nF 0.000 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAsSe.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.05), 24.1\u00b0(0.25), 29.6\u00b0(0.26), 31.2\u00b0(0.22), 32.8\u00b0(0.45), 37.1\u00b0(1.0), 44.7\u00b0(0.34), 45.9\u00b0(0.06), 51.4\u00b0(0.07), 54.5\u00b0(0.18), 55.5\u00b0(0.09), 59.5\u00b0(0.2), 60.4\u00b0(0.05), 65.1\u00b0(0.11), 73.1\u00b0(0.07), 73.9\u00b0(0.1), 74.8\u00b0(0.08), 77.4\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173460", "output": "4.05 4.05 9.07\n90 90 90\nPr 0.750 0.250 0.722\nPr 0.250 0.750 0.278\nAs 0.250 0.250 0.000\nAs 0.750 0.750 1.000\nSe 0.750 0.250 0.375\nSe 0.250 0.750 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2InGe2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.14), 31.4\u00b0(0.58), 33.6\u00b0(1.0), 37.7\u00b0(0.35), 41.6\u00b0(0.22), 43.3\u00b0(0.09), 49.9\u00b0(0.13), 54.4\u00b0(0.21), 55.9\u00b0(0.12), 57.4\u00b0(0.2), 66.8\u00b0(0.2), 69.6\u00b0(0.06), 70.8\u00b0(0.14), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151323", "output": "7.54 7.54 4.34\n90 90 90\nCe 0.180 0.680 0.500\nCe 0.820 0.320 0.500\nCe 0.320 0.180 0.500\nCe 0.680 0.820 0.500\nIn 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nGe 0.381 0.881 0.000\nGe 0.619 0.119 0.000\nGe 0.119 0.381 0.000\nGe 0.881 0.619 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlZn2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.28), 35.4\u00b0(0.08), 38.2\u00b0(1.0), 42.5\u00b0(0.25), 45.7\u00b0(0.64), 63.5\u00b0(0.21), 69.6\u00b0(0.16), 76.5\u00b0(0.11), 79.4\u00b0(0.21), 81.7\u00b0(0.1), 85.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190624", "output": "2.93 2.93 6.38\n90 90 120\nZn 0.667 0.333 0.663\nZn 0.333 0.667 0.337\nAl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBiO4.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.43), 28.9\u00b0(1.0), 30.6\u00b0(0.18), 34.8\u00b0(0.23), 39.9\u00b0(0.13), 42.5\u00b0(0.09), 45.7\u00b0(0.09), 47.0\u00b0(0.3), 50.0\u00b0(0.11), 53.3\u00b0(0.18), 58.8\u00b0(0.28), 59.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140556", "output": "6.89 6.89 5.16\n68 68 116\nV 0.125 0.875 0.250\nV 0.875 0.125 0.750\nBi 0.625 0.375 0.250\nBi 0.375 0.625 0.750\nO 0.204 0.296 0.360\nO 0.704 0.796 0.140\nO 0.796 0.704 0.640\nO 0.296 0.204 0.860\nO 0.655 0.064 0.640\nO 0.936 0.345 0.860\nO 0.345 0.936 0.360\nO 0.064 0.655 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3BO3.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.48), 29.2\u00b0(0.34), 30.4\u00b0(1.0), 32.4\u00b0(0.22), 33.2\u00b0(0.37), 40.1\u00b0(0.15), 45.7\u00b0(0.19), 47.1\u00b0(0.2), 48.3\u00b0(0.1), 51.2\u00b0(0.12), 52.3\u00b0(0.08), 55.1\u00b0(0.18), 57.4\u00b0(0.12), 59.8\u00b0(0.14), 62.4\u00b0(0.12), 64.5\u00b0(0.08), 78.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9614", "output": "9.35 9.35 3.77\n90 90 120\nTl 0.057 0.703 0.750\nTl 0.354 0.057 0.250\nTl 0.703 0.646 0.250\nTl 0.297 0.354 0.750\nTl 0.646 0.943 0.750\nTl 0.943 0.297 0.250\nB 0.667 0.333 0.750\nB 0.333 0.667 0.250\nO 0.593 0.431 0.750\nO 0.162 0.593 0.250\nO 0.431 0.838 0.250\nO 0.569 0.162 0.750\nO 0.407 0.569 0.250\nO 0.838 0.407 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TaZn.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.1), 25.5\u00b0(0.24), 30.0\u00b0(1.0), 31.4\u00b0(0.43), 36.4\u00b0(0.06), 45.0\u00b0(0.1), 47.9\u00b0(0.36), 52.4\u00b0(0.31), 61.6\u00b0(0.13), 62.4\u00b0(0.18), 71.5\u00b0(0.05), 73.7\u00b0(0.23), 77.3\u00b0(0.05), 85.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64045", "output": "6.98 6.98 6.98\n60 60 60\nBa 0.126 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.126 0.625\nBa 0.625 0.625 0.126\nTa 0.250 0.250 0.250\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5VF8.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.32), 18.8\u00b0(1.0), 21.2\u00b0(0.09), 24.2\u00b0(0.41), 26.1\u00b0(0.22), 35.0\u00b0(0.07), 36.0\u00b0(0.2), 37.4\u00b0(0.19), 38.2\u00b0(0.17), 39.1\u00b0(0.12), 43.2\u00b0(0.48), 44.3\u00b0(0.86), 57.4\u00b0(0.07), 58.9\u00b0(0.11), 63.6\u00b0(0.48), 65.5\u00b0(0.11), 79.7\u00b0(0.1), 81.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47119", "output": "5.06 5.06 5.88\n90 90 111\nLi 0.000 0.500 0.227\nLi 0.000 0.500 0.773\nLi 0.500 0.500 0.000\nLi 0.500 0.000 0.227\nLi 0.500 0.000 0.773\nV 0.500 0.500 0.500\nF 0.264 0.736 0.500\nF 0.268 0.732 0.000\nF 0.270 0.270 0.259\nF 0.270 0.270 0.741\nF 0.730 0.730 0.259\nF 0.730 0.730 0.741\nF 0.732 0.268 0.000\nF 0.736 0.264 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiC.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 29.1\u00b0(0.87), 44.3\u00b0(0.59), 46.2\u00b0(0.36), 54.8\u00b0(0.23), 57.8\u00b0(0.24), 60.0\u00b0(0.2), 74.3\u00b0(0.08), 84.0\u00b0(0.07), 85.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139314", "output": "4.22 4.93 3.35\n70 113 148\nLi 0.375 0.460 -0.077\nLi 0.271 -0.040 0.623\nC -0.017 0.460 0.227\nC 0.663 -0.041 0.319"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRh2.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.12), 33.9\u00b0(0.75), 38.4\u00b0(0.24), 43.8\u00b0(1.0), 46.6\u00b0(0.48), 59.2\u00b0(0.06), 61.9\u00b0(0.25), 68.0\u00b0(0.15), 78.2\u00b0(0.13), 79.7\u00b0(0.15), 80.9\u00b0(0.12), 84.5\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193414", "output": "2.76 2.76 5.07\n105 105 90\nBe -0.000 0.000 -0.000\nRh 0.353 0.353 0.707\nRh 0.647 0.647 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyS2.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.49), 32.4\u00b0(0.94), 38.2\u00b0(1.0), 46.5\u00b0(0.06), 57.8\u00b0(0.36), 67.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17396", "output": "5.52 5.52 5.52\n60 60 60\nDy 0.125 0.125 0.125\nDy 0.875 0.875 0.875\nS 0.500 0.000 0.500\nS -0.000 0.500 0.500\nS 0.500 0.500 0.500\nS 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAg2SbS4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.06), 25.7\u00b0(0.33), 27.5\u00b0(1.0), 36.7\u00b0(0.31), 41.7\u00b0(0.05), 46.4\u00b0(0.5), 49.6\u00b0(0.25), 52.8\u00b0(0.09), 56.7\u00b0(0.1), 59.6\u00b0(0.08), 60.6\u00b0(0.08), 67.6\u00b0(0.08), 69.4\u00b0(0.06), 72.9\u00b0(0.1), 75.4\u00b0(0.12), 79.4\u00b0(0.07), 84.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155455", "output": "6.54 6.54 6.54\n116 116 97\nRb -0.000 -0.000 -0.000\nAg 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nSb 0.500 0.500 0.000\nS 0.858 0.462 0.000\nS 0.462 0.858 0.000\nS 0.538 0.538 0.396\nS 0.142 0.142 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2Ni.\nThe XRD pattern shows main peaks at: 45.4\u00b0(1.0), 52.9\u00b0(0.55), 78.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108778", "output": "2.45 2.45 6.01\n90 90 120\nFe 0.333 0.667 0.656\nFe 0.667 0.333 0.344\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZrBe2.\nThe XRD pattern shows main peaks at: 27.2\u00b0(1.0), 38.8\u00b0(0.96), 48.0\u00b0(0.25), 56.1\u00b0(0.16), 63.4\u00b0(0.35), 70.3\u00b0(0.33), 83.3\u00b0(0.1), 89.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73796", "output": "4.64 4.64 4.64\n120 120 89\nY 0.250 0.750 0.500\nZr 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnAs3.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 52.2\u00b0(0.18), 65.2\u00b0(0.38), 76.9\u00b0(0.12), 88.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37315", "output": "4.96 4.96 4.96\n60 60 60\nSn 0.750 0.750 0.750\nAs 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScFeO3.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.43), 32.3\u00b0(1.0), 35.1\u00b0(0.45), 39.3\u00b0(0.07), 44.6\u00b0(0.13), 50.8\u00b0(0.22), 55.8\u00b0(0.47), 65.2\u00b0(0.28), 66.0\u00b0(0.1), 67.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46422", "output": "3.29 3.29 11.56\n90 90 120\nSc 0.000 0.000 0.250\nSc 0.000 0.000 0.750\nFe 0.333 0.667 0.000\nFe 0.667 0.333 0.500\nO 0.000 0.000 0.500\nO 0.000 0.000 0.000\nO 0.333 0.667 0.835\nO 0.333 0.667 0.165\nO 0.667 0.333 0.665\nO 0.667 0.333 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3BrO.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.65), 28.8\u00b0(1.0), 30.7\u00b0(0.15), 35.4\u00b0(0.56), 42.4\u00b0(0.15), 46.3\u00b0(0.34), 47.5\u00b0(0.26), 56.4\u00b0(0.14), 59.6\u00b0(0.27), 63.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54711", "output": "4.13 4.13 4.13\n75 75 75\nH 0.669 0.688 0.350\nH 0.669 0.355 0.683\nH 0.336 0.688 0.683\nBr 0.975 0.993 0.989\nO 0.521 0.539 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3N.\nThe XRD pattern shows main peaks at: 39.0\u00b0(0.18), 42.0\u00b0(0.22), 44.5\u00b0(1.0), 58.6\u00b0(0.17), 70.6\u00b0(0.17), 78.4\u00b0(0.15), 85.7\u00b0(0.15), 87.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20364", "output": "4.62 4.62 4.31\n90 90 119\nNi 0.330 0.330 0.500\nNi 0.670 0.670 0.000\nNi 0.330 -0.000 0.000\nNi 0.000 0.670 0.500\nNi 0.670 0.000 0.500\nNi -0.000 0.330 0.000\nN 0.667 0.333 0.750\nN 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrMg2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.44), 29.8\u00b0(1.0), 36.7\u00b0(0.15), 42.6\u00b0(0.17), 47.9\u00b0(0.19), 52.8\u00b0(0.35), 61.8\u00b0(0.11), 66.1\u00b0(0.07), 70.1\u00b0(0.11), 85.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69012", "output": "4.25 4.25 8.47\n90 90 90\nBa 0.500 0.500 0.500\nSr 0.500 0.500 0.000\nMg 0.000 0.000 0.766\nMg 0.000 0.000 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3AlC.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.22), 24.2\u00b0(0.13), 29.8\u00b0(1.0), 34.5\u00b0(0.56), 38.7\u00b0(0.11), 42.6\u00b0(0.06), 49.6\u00b0(0.4), 52.9\u00b0(0.05), 58.9\u00b0(0.39), 61.9\u00b0(0.12), 72.8\u00b0(0.06), 80.6\u00b0(0.18), 83.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-98182", "output": "5.20 5.20 5.20\n90 90 90\nLa 0.500 0.500 0.000\nLa 0.500 0.000 0.500\nLa 0.000 0.500 0.500\nAl 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2GeH2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.17), 36.0\u00b0(1.0), 37.0\u00b0(0.51), 40.7\u00b0(0.09), 49.6\u00b0(0.12), 50.4\u00b0(0.07), 53.3\u00b0(0.18), 64.1\u00b0(0.12), 66.0\u00b0(0.31), 75.8\u00b0(0.07), 76.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191613", "output": "3.44 3.44 5.95\n73 73 90\nSc 0.356 0.356 0.289\nSc 0.644 0.644 0.711\nH 0.750 0.250 0.500\nH 0.250 0.750 0.500\nGe 0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPm2Co.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.06), 25.4\u00b0(0.49), 36.2\u00b0(1.0), 44.7\u00b0(0.13), 52.1\u00b0(0.16), 58.9\u00b0(0.18), 65.1\u00b0(0.34), 76.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108645", "output": "4.96 4.96 4.96\n60 60 60\nLi 0.000 0.000 0.000\nPm 0.250 0.250 0.250\nPm 0.750 0.750 0.750\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3N2.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.32), 25.5\u00b0(0.13), 31.3\u00b0(1.0), 36.3\u00b0(0.6), 40.8\u00b0(0.17), 44.9\u00b0(0.07), 52.3\u00b0(0.4), 55.8\u00b0(0.08), 62.3\u00b0(0.43), 65.4\u00b0(0.14), 77.2\u00b0(0.07), 85.6\u00b0(0.17), 88.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36448", "output": "4.94 4.94 4.94\n90 90 90\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nSr 0.500 0.500 0.000\nN 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3Os.\nThe XRD pattern shows main peaks at: 25.3\u00b0(0.86), 29.3\u00b0(0.45), 42.0\u00b0(1.0), 49.6\u00b0(0.41), 52.0\u00b0(0.13), 60.8\u00b0(0.16), 67.0\u00b0(0.19), 69.0\u00b0(0.16), 76.7\u00b0(0.34), 82.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37223", "output": "4.31 4.31 4.31\n120 120 89\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.500 0.500 -0.000\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Ge5Rh3.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.17), 29.8\u00b0(0.13), 33.9\u00b0(0.92), 34.3\u00b0(0.82), 34.8\u00b0(0.72), 35.5\u00b0(0.09), 39.3\u00b0(0.17), 42.3\u00b0(1.0), 46.7\u00b0(0.12), 49.9\u00b0(0.24), 54.9\u00b0(0.25), 55.6\u00b0(0.18), 60.8\u00b0(0.19), 62.0\u00b0(0.07), 63.0\u00b0(0.11), 72.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171151", "output": "6.10 8.41 8.41\n73 68 68\nCe 0.365 0.404 0.865\nCe 0.635 0.596 0.135\nCe 0.865 0.865 0.404\nCe 0.135 0.135 0.596\nGe 0.250 0.500 0.500\nGe 0.750 0.500 0.500\nGe 0.027 0.223 0.223\nGe 0.473 0.777 0.777\nGe 0.973 0.777 0.777\nGe 0.527 0.223 0.223\nGe 0.098 0.741 0.062\nGe 0.902 0.259 0.938\nGe 0.598 0.062 0.741\nGe 0.402 0.938 0.259\nRh 0.250 0.000 -0.000\nRh 0.750 0.000 -0.000\nRh 0.141 0.467 0.251\nRh 0.859 0.533 0.749\nRh 0.641 0.251 0.467\nRh 0.359 0.749 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiMoI6.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.11), 15.5\u00b0(0.14), 26.9\u00b0(1.0), 31.2\u00b0(0.87), 44.7\u00b0(0.62), 53.0\u00b0(0.47), 55.5\u00b0(0.21), 65.1\u00b0(0.1), 73.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100127", "output": "8.11 8.11 8.11\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nI 0.755 0.245 0.245\nI 0.245 0.245 0.755\nI 0.245 0.755 0.755\nI 0.245 0.755 0.245\nI 0.755 0.245 0.755\nI 0.755 0.755 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3VO4.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.11), 28.4\u00b0(1.0), 31.9\u00b0(0.17), 34.9\u00b0(0.06), 45.7\u00b0(0.14), 48.0\u00b0(0.24), 54.7\u00b0(0.21), 58.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51552", "output": "6.50 6.50 6.50\n75 128 128\nK 0.500 0.750 0.250\nK 0.500 0.250 0.750\nK 0.000 0.500 0.500\nV 0.000 0.000 0.000\nO 0.639 0.916 0.916\nO -0.000 0.084 0.723\nO 0.000 0.723 0.084\nO 0.361 0.277 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc2Nb.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.37), 26.7\u00b0(0.17), 28.2\u00b0(0.09), 32.3\u00b0(1.0), 36.2\u00b0(0.1), 38.1\u00b0(0.35), 42.3\u00b0(0.16), 45.5\u00b0(0.27), 47.2\u00b0(0.05), 53.5\u00b0(0.13), 54.9\u00b0(0.13), 58.2\u00b0(0.07), 65.1\u00b0(0.23), 67.6\u00b0(0.06), 74.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65355", "output": "3.34 3.35 9.92\n90 90 90\nBa 0.500 0.500 0.000\nSc 0.000 0.000 0.681\nSc 0.000 0.000 0.319\nNb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBeTe2.\nThe XRD pattern shows main peaks at: 11.7\u00b0(0.1), 23.5\u00b0(0.73), 24.4\u00b0(0.52), 29.6\u00b0(0.28), 35.8\u00b0(1.0), 38.2\u00b0(0.16), 48.5\u00b0(0.22), 49.9\u00b0(0.36), 54.5\u00b0(0.28), 55.0\u00b0(0.11), 57.8\u00b0(0.09), 63.3\u00b0(0.07), 70.7\u00b0(0.14), 75.9\u00b0(0.11), 82.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68399", "output": "8.01 8.01 8.01\n152 152 38\nMn 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nTe 0.000 0.000 0.000\nTe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnHF2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.95), 24.9\u00b0(1.0), 31.3\u00b0(0.54), 35.5\u00b0(0.75), 38.0\u00b0(0.26), 40.4\u00b0(0.57), 46.0\u00b0(0.39), 51.1\u00b0(0.24), 53.0\u00b0(0.37), 54.9\u00b0(0.24), 57.6\u00b0(0.21), 61.1\u00b0(0.19), 64.5\u00b0(0.13), 65.4\u00b0(0.2), 70.3\u00b0(0.13), 71.1\u00b0(0.24), 85.9\u00b0(0.11), 86.6\u00b0(0.2), 87.4\u00b0(0.09), 89.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120144", "output": "3.58 3.58 4.74\n90 90 90\nSn 0.500 0.500 0.485\nH 0.000 0.000 0.057\nF 0.000 0.000 0.550\nF 0.500 0.500 -0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTi3.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.06), 37.7\u00b0(1.0), 42.9\u00b0(0.17), 44.2\u00b0(0.32), 63.3\u00b0(0.2), 64.3\u00b0(0.09), 76.9\u00b0(0.2), 80.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90785", "output": "4.10 4.10 8.43\n90 90 90\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nTi 0.500 0.500 0.000\nTi 0.500 0.000 0.250\nTi 0.000 0.500 0.250\nTi 0.000 0.000 0.500\nTi 0.000 0.500 0.750\nTi 0.500 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeFe2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.11), 35.4\u00b0(0.66), 41.7\u00b0(1.0), 43.7\u00b0(0.17), 63.5\u00b0(0.25), 67.9\u00b0(0.3), 74.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14860", "output": "5.07 5.07 5.07\n60 60 60\nCe 0.125 0.125 0.125\nCe 0.875 0.875 0.875\nFe 0.500 0.000 0.500\nFe -0.000 0.500 0.500\nFe 0.500 0.500 0.500\nFe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSnO3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.57), 31.6\u00b0(1.0), 33.0\u00b0(0.91), 40.4\u00b0(0.09), 46.3\u00b0(0.47), 51.2\u00b0(0.39), 55.3\u00b0(0.15), 58.0\u00b0(0.42), 58.9\u00b0(0.31), 65.9\u00b0(0.09), 69.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52785", "output": "5.68 5.68 5.68\n57 57 57\nMn 0.366 0.366 0.366\nMn 0.866 0.866 0.866\nSn 0.147 0.147 0.147\nSn 0.647 0.647 0.647\nO 0.037 0.764 0.437\nO 0.437 0.037 0.764\nO 0.764 0.437 0.037\nO 0.264 0.537 0.937\nO 0.537 0.937 0.264\nO 0.937 0.264 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTeSe.\nThe XRD pattern shows main peaks at: 9.4\u00b0(0.65), 28.5\u00b0(0.4), 29.2\u00b0(1.0), 30.7\u00b0(0.17), 38.3\u00b0(0.11), 41.2\u00b0(0.54), 41.7\u00b0(0.36), 42.9\u00b0(0.07), 48.9\u00b0(0.21), 51.3\u00b0(0.31), 57.9\u00b0(0.12), 60.5\u00b0(0.13), 68.2\u00b0(0.13), 68.6\u00b0(0.17), 73.9\u00b0(0.06), 75.9\u00b0(0.18), 81.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135108", "output": "3.06 3.06 9.40\n90 90 90\nHf 0.000 0.000 0.005\nTe 0.000 0.000 0.691\nSe 0.000 0.000 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmZnSn.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.06), 28.1\u00b0(0.15), 31.7\u00b0(1.0), 39.7\u00b0(0.59), 51.7\u00b0(0.25), 67.1\u00b0(0.24), 72.1\u00b0(0.11), 85.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86292", "output": "4.54 4.54 16.25\n90 90 119\nSm 0.000 0.000 0.500\nSm 0.000 0.000 0.000\nSm 0.000 0.000 0.750\nSm 0.000 0.000 0.250\nZn 0.333 0.667 0.160\nZn 0.667 0.333 0.660\nZn 0.667 0.333 0.840\nZn 0.333 0.667 0.340\nSn 0.667 0.333 0.386\nSn 0.667 0.333 0.114\nSn 0.333 0.667 0.886\nSn 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTiCo4.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.07), 37.6\u00b0(0.33), 44.4\u00b0(1.0), 46.5\u00b0(0.38), 72.7\u00b0(0.3), 80.3\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100312", "output": "4.78 4.78 4.78\n60 60 60\nZr 0.000 0.000 0.000\nTi 0.250 0.250 0.250\nCo 0.624 0.624 0.127\nCo 0.624 0.127 0.624\nCo 0.127 0.624 0.624\nCo 0.624 0.624 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaSb12Ru4.\nThe XRD pattern shows main peaks at: 30.0\u00b0(1.0), 35.7\u00b0(0.47), 43.0\u00b0(0.23), 47.3\u00b0(0.33), 49.4\u00b0(0.27), 57.1\u00b0(0.1), 58.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172300", "output": "8.15 8.15 8.15\n109 109 109\nLa 0.000 -0.000 0.000\nSb 0.158 0.818 0.660\nSb 0.842 0.182 0.340\nSb 0.842 0.502 0.660\nSb 0.158 0.498 0.340\nSb 0.818 0.660 0.158\nSb 0.182 0.340 0.842\nSb 0.502 0.660 0.842\nSb 0.498 0.340 0.158\nSb 0.660 0.158 0.818\nSb 0.340 0.842 0.182\nSb 0.660 0.842 0.502\nSb 0.340 0.158 0.498\nRu 0.000 -0.000 0.500\nRu 0.500 -0.000 0.000\nRu 0.000 0.500 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrXe.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.06), 31.0\u00b0(0.32), 31.9\u00b0(0.25), 35.5\u00b0(1.0), 45.1\u00b0(0.21), 56.8\u00b0(0.17), 58.2\u00b0(0.27), 66.1\u00b0(0.24), 68.8\u00b0(0.16), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128573", "output": "3.24 3.24 5.76\n90 90 120\nIr 0.333 0.667 0.250\nXe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmMn2Si2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.06), 24.6\u00b0(0.59), 32.7\u00b0(0.11), 35.0\u00b0(0.8), 37.2\u00b0(1.0), 47.0\u00b0(0.37), 50.3\u00b0(0.25), 59.9\u00b0(0.42), 64.2\u00b0(0.17), 68.6\u00b0(0.12), 80.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106305", "output": "5.82 5.82 5.82\n141 141 56\nTm 0.000 0.000 0.000\nMn 0.750 0.250 0.500\nMn 0.250 0.750 0.500\nSi 0.381 0.381 0.000\nSi 0.619 0.619 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPbAu.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.39), 25.6\u00b0(0.08), 36.5\u00b0(1.0), 43.1\u00b0(0.22), 52.6\u00b0(0.18), 57.8\u00b0(0.1), 65.8\u00b0(0.38), 70.3\u00b0(0.07), 77.7\u00b0(0.11), 81.9\u00b0(0.07), 89.0\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156430", "output": "4.92 4.92 4.92\n60 60 60\nSb 0.750 0.750 0.750\nPb 0.250 0.250 0.250\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2TaAlO6.\nThe XRD pattern shows main peaks at: 11.3\u00b0(0.21), 25.2\u00b0(0.42), 32.1\u00b0(1.0), 34.2\u00b0(0.1), 45.9\u00b0(0.28), 47.6\u00b0(0.15), 53.1\u00b0(0.11), 57.1\u00b0(0.3), 58.5\u00b0(0.08), 63.7\u00b0(0.08), 67.2\u00b0(0.13), 76.2\u00b0(0.12), 82.0\u00b0(0.08), 85.2\u00b0(0.06), 86.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100130", "output": "3.95 3.95 7.86\n90 90 90\nSr 0.000 0.000 0.717\nSr 0.000 0.000 0.283\nTa 0.500 0.500 0.000\nAl 0.500 0.500 0.500\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.749\nO 0.500 0.500 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySe2.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.11), 24.4\u00b0(0.54), 31.1\u00b0(0.39), 32.4\u00b0(0.32), 32.9\u00b0(0.64), 38.1\u00b0(1.0), 39.4\u00b0(0.63), 43.7\u00b0(0.06), 44.5\u00b0(0.61), 49.9\u00b0(0.05), 51.4\u00b0(0.16), 56.1\u00b0(0.25), 60.3\u00b0(0.16), 60.9\u00b0(0.32), 64.1\u00b0(0.07), 64.8\u00b0(0.22), 73.6\u00b0(0.07), 74.6\u00b0(0.13), 77.7\u00b0(0.26), 78.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85165", "output": "4.07 4.07 8.29\n90 90 90\nDy 0.750 0.750 0.727\nDy 0.250 0.250 0.273\nSe 0.750 0.250 0.000\nSe 0.250 0.750 0.000\nSe 0.750 0.750 0.369\nSe 0.250 0.250 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Fe2Se2O3.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.39), 28.6\u00b0(0.06), 31.5\u00b0(0.28), 32.7\u00b0(1.0), 37.0\u00b0(0.27), 45.1\u00b0(0.39), 48.7\u00b0(0.08), 49.4\u00b0(0.09), 50.6\u00b0(0.2), 53.0\u00b0(0.12), 56.8\u00b0(0.38), 65.7\u00b0(0.12), 68.5\u00b0(0.05), 75.4\u00b0(0.08), 87.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-89895", "output": "4.02 4.02 9.77\n101 101 90\nNd 0.314 0.314 0.629\nNd 0.686 0.686 0.371\nFe 0.000 0.500 0.000\nFe 0.500 0.000 0.000\nSe 0.902 0.902 0.804\nSe 0.098 0.098 0.196\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbScO2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.74), 32.6\u00b0(0.11), 33.1\u00b0(0.32), 33.7\u00b0(0.91), 36.7\u00b0(0.77), 41.3\u00b0(1.0), 53.9\u00b0(0.39), 58.2\u00b0(0.35), 60.9\u00b0(0.16), 68.6\u00b0(0.25), 70.8\u00b0(0.1), 73.8\u00b0(0.17), 83.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46073", "output": "3.17 3.17 10.84\n90 90 120\nYb 0.667 0.333 0.000\nYb 0.333 0.667 0.500\nSc 0.000 0.000 0.250\nSc 0.000 0.000 0.750\nO 0.667 0.333 0.366\nO 0.667 0.333 0.634\nO 0.333 0.667 0.866\nO 0.333 0.667 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSiOs2C.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.28), 29.6\u00b0(0.35), 33.1\u00b0(1.0), 34.8\u00b0(0.82), 35.5\u00b0(0.2), 41.0\u00b0(0.49), 41.8\u00b0(0.19), 45.1\u00b0(0.34), 46.1\u00b0(0.34), 49.0\u00b0(0.09), 55.7\u00b0(0.24), 58.8\u00b0(0.14), 61.5\u00b0(0.33), 63.4\u00b0(0.22), 64.4\u00b0(0.1), 70.3\u00b0(0.13), 74.3\u00b0(0.11), 75.1\u00b0(0.12), 77.1\u00b0(0.1), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109097", "output": "5.92 5.92 7.18\n90 90 141\nSm 0.549 0.451 0.250\nSm 0.451 0.549 0.750\nSi 0.270 0.730 0.250\nSi 0.730 0.270 0.750\nOs 0.834 0.166 0.058\nOs 0.166 0.834 0.942\nOs 0.166 0.834 0.558\nOs 0.834 0.166 0.442\nC 0.000 0.000 0.000\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb.\nThe XRD pattern shows main peaks at: 31.1\u00b0(1.0), 36.1\u00b0(0.53), 52.0\u00b0(0.37), 61.8\u00b0(0.41), 64.9\u00b0(0.13), 76.6\u00b0(0.06), 85.0\u00b0(0.17), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15763", "output": "3.52 3.52 3.52\n60 59 60\nTb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdTe2Pb2F2.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.06), 22.7\u00b0(0.11), 27.6\u00b0(1.0), 29.6\u00b0(0.3), 31.0\u00b0(0.12), 34.3\u00b0(0.13), 34.8\u00b0(0.32), 42.4\u00b0(0.34), 47.5\u00b0(0.16), 50.8\u00b0(0.09), 51.3\u00b0(0.33), 55.7\u00b0(0.07), 61.4\u00b0(0.18), 68.3\u00b0(0.06), 68.7\u00b0(0.08), 69.8\u00b0(0.06), 72.7\u00b0(0.08), 81.2\u00b0(0.06), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158020", "output": "4.26 4.26 9.91\n90 90 90\nCd 0.500 0.500 0.500\nTe 0.000 0.500 0.308\nTe 0.500 0.000 0.692\nPb 0.500 0.000 0.147\nPb 0.000 0.500 0.853\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZn2Sb2.\nThe XRD pattern shows main peaks at: 12.1\u00b0(0.12), 23.5\u00b0(0.75), 24.4\u00b0(0.32), 26.5\u00b0(0.77), 34.1\u00b0(0.94), 41.3\u00b0(1.0), 44.2\u00b0(0.81), 48.1\u00b0(0.07), 48.6\u00b0(0.27), 49.8\u00b0(0.14), 54.6\u00b0(0.23), 62.1\u00b0(0.3), 66.6\u00b0(0.11), 68.9\u00b0(0.18), 70.7\u00b0(0.2), 75.3\u00b0(0.15), 77.4\u00b0(0.32), 78.8\u00b0(0.11), 83.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109344", "output": "4.37 4.37 7.30\n90 90 120\nMg 0.000 0.000 0.000\nZn 0.333 0.667 0.618\nZn 0.667 0.333 0.382\nSb 0.333 0.667 0.234\nSb 0.667 0.333 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2CrGe.\nThe XRD pattern shows main peaks at: 45.0\u00b0(1.0), 65.6\u00b0(0.14), 83.1\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156807", "output": "4.03 4.03 4.03\n60 60 60\nMn 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nCr 0.250 0.250 0.250\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrBPt2.\nThe XRD pattern shows main peaks at: 32.5\u00b0(0.14), 33.3\u00b0(0.43), 34.4\u00b0(1.0), 39.6\u00b0(0.72), 47.2\u00b0(0.1), 56.5\u00b0(0.25), 59.3\u00b0(0.2), 62.8\u00b0(0.16), 67.2\u00b0(0.15), 68.1\u00b0(0.15), 76.3\u00b0(0.09), 78.0\u00b0(0.2), 85.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166323", "output": "5.50 5.50 8.08\n90 90 120\nPr 0.500 0.500 -0.000\nPr 0.000 0.500 0.333\nPr 0.500 0.000 0.667\nB 0.500 0.500 0.500\nB 0.000 0.500 0.833\nB 0.500 0.000 0.167\nPt 0.845 0.155 -0.000\nPt 0.310 0.155 0.333\nPt 0.155 0.845 0.000\nPt 0.690 0.845 0.333\nPt 0.845 0.690 0.667\nPt 0.155 0.310 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Sb2.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.15), 20.6\u00b0(0.45), 25.3\u00b0(0.53), 29.3\u00b0(1.0), 32.9\u00b0(0.09), 36.1\u00b0(0.21), 42.0\u00b0(0.72), 47.2\u00b0(0.1), 49.6\u00b0(0.23), 52.0\u00b0(0.27), 56.5\u00b0(0.11), 60.8\u00b0(0.12), 65.0\u00b0(0.05), 67.0\u00b0(0.1), 69.0\u00b0(0.32), 76.7\u00b0(0.23), 80.4\u00b0(0.06), 82.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36484", "output": "6.09 6.09 6.09\n90 90 90\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nSr 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNbOs2.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.25), 39.8\u00b0(1.0), 49.3\u00b0(0.08), 57.6\u00b0(0.17), 65.2\u00b0(0.1), 72.3\u00b0(0.35), 85.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40514", "output": "4.53 4.53 4.53\n60 60 60\nSc 0.750 0.750 0.750\nNb 0.250 0.250 0.250\nOs 0.000 0.000 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Fe3OF11.\nThe XRD pattern shows main peaks at: 14.6\u00b0(1.0), 15.7\u00b0(0.22), 19.2\u00b0(0.13), 19.8\u00b0(0.93), 24.8\u00b0(0.43), 26.0\u00b0(0.52), 30.7\u00b0(0.47), 31.6\u00b0(0.19), 32.2\u00b0(0.87), 35.1\u00b0(0.26), 39.8\u00b0(0.34), 44.0\u00b0(0.14), 44.4\u00b0(0.15), 47.6\u00b0(0.16), 50.7\u00b0(0.22), 51.6\u00b0(0.14), 54.3\u00b0(0.22), 56.1\u00b0(0.24), 56.7\u00b0(0.16), 57.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143264", "output": "5.46 5.81 6.31\n99 100 97\nLi 0.129 0.336 0.541\nLi 0.596 0.151 0.332\nLi 0.840 0.632 0.386\nLi 0.307 0.614 0.146\nFe 0.693 0.375 0.867\nFe 0.989 0.000 0.004\nFe 0.417 0.860 0.662\nO 0.674 0.037 0.871\nF 0.636 0.832 0.473\nF 0.583 0.417 0.160\nF 0.099 0.891 0.746\nF 0.188 0.629 0.419\nF 0.386 0.154 0.573\nF 0.926 0.112 0.280\nF 0.427 0.584 0.788\nF 0.896 0.692 0.039\nF 0.081 0.315 0.976\nF 0.818 0.410 0.598\nF 0.314 0.956 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Os2OF3.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.57), 27.2\u00b0(0.47), 32.7\u00b0(1.0), 37.9\u00b0(0.27), 50.0\u00b0(0.36), 51.7\u00b0(0.33), 53.1\u00b0(0.09), 54.7\u00b0(0.1), 56.2\u00b0(0.07), 60.7\u00b0(0.08), 61.5\u00b0(0.1), 62.2\u00b0(0.1), 62.8\u00b0(0.07), 65.1\u00b0(0.19), 68.5\u00b0(0.11), 75.9\u00b0(0.08), 79.8\u00b0(0.1), 86.1\u00b0(0.07), 88.0\u00b0(0.06), 88.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180626", "output": "3.35 4.76 4.76\n93 90 90\nOs 0.000 0.017 0.017\nOs 0.500 0.485 0.485\nO 0.500 0.189 0.189\nF 0.000 0.305 0.694\nF 0.000 0.694 0.305\nF 0.500 0.811 0.811"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVSiO5.\nThe XRD pattern shows main peaks at: 19.4\u00b0(1.0), 19.9\u00b0(0.11), 23.1\u00b0(0.1), 24.2\u00b0(0.21), 24.8\u00b0(0.27), 28.0\u00b0(0.49), 28.7\u00b0(0.47), 33.0\u00b0(0.21), 34.9\u00b0(0.42), 35.5\u00b0(0.1), 42.1\u00b0(0.12), 43.0\u00b0(0.08), 44.3\u00b0(0.13), 45.7\u00b0(0.1), 48.3\u00b0(0.08), 56.2\u00b0(0.08), 57.8\u00b0(0.12), 59.5\u00b0(0.18), 67.9\u00b0(0.07), 69.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141594", "output": "6.21 4.58 6.40\n85 90 90\nLi 0.000 0.500 0.500\nLi 0.500 0.500 0.500\nV 0.750 0.893 0.756\nV 0.250 0.107 0.244\nSi 0.250 0.982 0.745\nSi 0.750 0.018 0.255\nO 0.250 0.151 0.963\nO 0.750 0.246 0.704\nO 0.464 0.771 0.737\nO 0.036 0.771 0.737\nO 0.250 0.228 0.548\nO 0.750 0.772 0.452\nO 0.964 0.229 0.263\nO 0.536 0.229 0.263\nO 0.250 0.754 0.296\nO 0.750 0.849 0.037"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VSi2.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.15), 36.0\u00b0(0.07), 39.2\u00b0(0.16), 41.7\u00b0(1.0), 42.4\u00b0(0.36), 48.8\u00b0(0.61), 59.1\u00b0(0.08), 71.9\u00b0(0.19), 72.7\u00b0(0.17), 77.9\u00b0(0.16), 84.2\u00b0(0.14), 87.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16412", "output": "4.60 4.60 6.40\n90 90 119\nV 0.500 0.500 0.667\nV -0.000 0.500 0.333\nV 0.500 -0.000 0.000\nSi 0.163 0.326 0.000\nSi 0.326 0.163 0.333\nSi 0.837 0.163 0.667\nSi 0.837 0.674 0.000\nSi 0.674 0.837 0.333\nSi 0.163 0.837 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS.\nThe XRD pattern shows main peaks at: 34.1\u00b0(0.98), 42.2\u00b0(1.0), 53.4\u00b0(0.24), 55.1\u00b0(0.42), 57.7\u00b0(0.13), 66.4\u00b0(0.11), 71.7\u00b0(0.19), 80.3\u00b0(0.07), 82.5\u00b0(0.06), 83.9\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14772", "output": "3.34 3.34 6.39\n90 90 119\nTi 0.333 0.667 0.250\nTi 0.667 0.333 0.750\nS 0.000 0.000 0.000\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdRh2.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.1), 32.2\u00b0(0.13), 37.4\u00b0(0.52), 38.3\u00b0(1.0), 41.1\u00b0(0.06), 42.7\u00b0(0.33), 43.7\u00b0(0.69), 49.2\u00b0(0.21), 60.9\u00b0(0.13), 62.8\u00b0(0.06), 64.1\u00b0(0.2), 66.0\u00b0(0.06), 71.6\u00b0(0.1), 73.7\u00b0(0.14), 77.2\u00b0(0.1), 82.0\u00b0(0.09), 84.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81806", "output": "11.42 7.76 7.76\n22 17 17\nTi 1.000 0.000 0.000\nCd 0.500 -0.000 0.000\nRh 0.689 0.042 0.042\nRh 0.311 -0.042 -0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAl3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.62), 24.6\u00b0(1.0), 25.5\u00b0(0.3), 33.9\u00b0(0.33), 40.3\u00b0(0.9), 42.9\u00b0(0.15), 44.4\u00b0(0.12), 44.9\u00b0(0.17), 48.7\u00b0(0.14), 50.5\u00b0(0.09), 55.8\u00b0(0.14), 57.0\u00b0(0.1), 60.7\u00b0(0.08), 61.8\u00b0(0.11), 63.8\u00b0(0.11), 71.0\u00b0(0.12), 76.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16433", "output": "8.08 8.08 4.22\n90 90 119\nY 0.333 0.667 0.250\nY 0.667 0.333 0.750\nAl 0.122 0.245 0.250\nAl 0.878 0.122 0.750\nAl 0.245 0.122 0.750\nAl 0.755 0.878 0.250\nAl 0.122 0.878 0.250\nAl 0.878 0.755 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeCu2Ge2.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.2), 34.0\u00b0(0.76), 35.2\u00b0(1.0), 43.5\u00b0(0.61), 47.1\u00b0(0.11), 49.7\u00b0(0.29), 56.3\u00b0(0.33), 63.2\u00b0(0.23), 68.1\u00b0(0.21), 74.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7954", "output": "4.16 4.16 5.90\n110 110 89\nCe 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.622 0.622 0.244\nGe 0.378 0.378 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg4AlSi6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.12), 27.9\u00b0(0.12), 32.2\u00b0(0.89), 34.0\u00b0(0.24), 35.5\u00b0(0.25), 36.7\u00b0(1.0), 38.6\u00b0(0.64), 39.1\u00b0(0.15), 39.5\u00b0(0.15), 40.5\u00b0(0.29), 43.7\u00b0(0.18), 45.4\u00b0(0.22), 45.8\u00b0(0.19), 46.2\u00b0(0.23), 46.8\u00b0(0.11), 47.2\u00b0(0.19), 49.0\u00b0(0.46), 63.3\u00b0(0.11), 65.4\u00b0(0.13), 69.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96773", "output": "3.72 6.68 8.49\n91 102 90\nMg 0.420 0.595 0.840\nMg 0.666 0.991 0.332\nMg 0.334 0.009 0.668\nMg 0.580 0.405 0.160\nAl 0.500 0.000 -0.000\nSi 0.949 0.247 0.897\nSi 0.051 0.753 0.103\nSi 0.789 0.715 0.577\nSi 0.211 0.285 0.423\nSi 0.809 0.345 0.618\nSi 0.191 0.655 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2CuNi.\nThe XRD pattern shows main peaks at: 42.1\u00b0(1.0), 60.6\u00b0(0.07), 61.5\u00b0(0.15), 76.8\u00b0(0.13), 77.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105373", "output": "3.02 3.02 6.11\n90 90 90\nTi 0.000 0.000 0.757\nTi 0.000 0.000 0.243\nCu 0.500 0.500 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScMo.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.21), 35.1\u00b0(0.34), 37.0\u00b0(0.27), 39.9\u00b0(1.0), 51.9\u00b0(0.22), 63.0\u00b0(0.16), 68.6\u00b0(0.18), 75.4\u00b0(0.18), 77.2\u00b0(0.14), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129596", "output": "2.95 2.95 4.86\n90 90 120\nSc 0.333 0.667 0.250\nMo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSb12Os4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.35), 26.6\u00b0(0.27), 29.8\u00b0(1.0), 32.8\u00b0(0.06), 35.5\u00b0(0.39), 38.0\u00b0(0.09), 40.4\u00b0(0.05), 42.7\u00b0(0.64), 44.9\u00b0(0.07), 47.0\u00b0(0.61), 49.0\u00b0(0.27), 56.7\u00b0(0.13), 62.0\u00b0(0.15), 65.3\u00b0(0.13), 67.0\u00b0(0.18), 71.9\u00b0(0.08), 76.6\u00b0(0.09), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159356", "output": "8.20 8.20 8.20\n109 109 109\nSr 0.000 0.000 0.000\nSb 0.183 0.843 0.340\nSb 0.817 0.157 0.660\nSb 0.502 0.843 0.660\nSb 0.340 0.498 0.157\nSb 0.340 0.183 0.843\nSb 0.660 0.817 0.157\nSb 0.498 0.157 0.340\nSb 0.660 0.502 0.843\nSb 0.843 0.340 0.183\nSb 0.157 0.660 0.817\nSb 0.843 0.660 0.502\nSb 0.157 0.340 0.498\nOs 0.000 0.000 0.500\nOs -0.000 0.500 0.000\nOs 0.500 -0.000 -0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe XRD pattern shows main peaks at: 31.7\u00b0(1.0), 36.8\u00b0(0.32), 41.3\u00b0(0.24), 45.5\u00b0(0.09), 53.0\u00b0(0.49), 63.1\u00b0(0.61), 66.3\u00b0(0.11), 86.9\u00b0(0.09), 89.7\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144273", "output": "4.89 4.89 4.89\n90 90 90\nTi 0.500 0.500 0.000\nTi 0.500 0.000 0.500\nTi 0.000 0.500 0.500\nTi 0.000 0.000 0.000\nO 0.158 0.842 0.342\nO 0.842 0.342 0.158\nO 0.342 0.158 0.842\nO 0.658 0.658 0.658\nO 0.842 0.158 0.658\nO 0.158 0.658 0.842\nO 0.658 0.842 0.158\nO 0.342 0.342 0.342"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd3PO2.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.08), 29.0\u00b0(0.17), 31.6\u00b0(0.69), 35.9\u00b0(1.0), 39.0\u00b0(0.07), 42.2\u00b0(0.15), 50.0\u00b0(0.22), 53.3\u00b0(0.32), 58.9\u00b0(0.12), 61.8\u00b0(0.12), 63.3\u00b0(0.09), 65.9\u00b0(0.14), 68.0\u00b0(0.09), 76.1\u00b0(0.06), 89.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183754", "output": "3.44 3.44 9.23\n90 90 120\nCd 0.667 0.333 0.706\nCd 0.333 0.667 0.294\nCd 0.000 0.000 -0.000\nP 0.000 0.000 0.500\nO 0.667 0.333 0.146\nO 0.333 0.667 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrScO3.\nThe XRD pattern shows main peaks at: 30.7\u00b0(1.0), 37.8\u00b0(0.23), 44.0\u00b0(0.41), 54.6\u00b0(0.38), 63.9\u00b0(0.24), 72.6\u00b0(0.16), 76.7\u00b0(0.07), 80.8\u00b0(0.07), 88.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99845", "output": "4.12 4.12 4.12\n90 90 90\nSr 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlN.\nThe XRD pattern shows main peaks at: 17.0\u00b0(1.0), 24.2\u00b0(0.39), 25.7\u00b0(0.07), 31.0\u00b0(0.18), 34.4\u00b0(0.14), 35.6\u00b0(0.11), 38.7\u00b0(0.2), 43.5\u00b0(0.06), 47.0\u00b0(0.11), 55.9\u00b0(0.11), 64.5\u00b0(0.06), 67.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118362", "output": "5.21 5.21 6.93\n90 90 90\nCa 0.000 0.000 0.716\nAl 0.000 0.000 0.256\nN 0.000 0.000 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCdHg.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.24), 30.3\u00b0(0.79), 30.8\u00b0(0.42), 37.6\u00b0(1.0), 42.0\u00b0(0.43), 44.9\u00b0(0.08), 47.0\u00b0(0.06), 49.4\u00b0(0.08), 52.9\u00b0(0.33), 60.8\u00b0(0.14), 63.9\u00b0(0.24), 64.8\u00b0(0.1), 69.5\u00b0(0.18), 73.8\u00b0(0.26), 79.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65202", "output": "6.19 6.19 6.19\n151 151 40\nBe 0.002 0.002 -0.000\nCd 0.358 0.358 -0.000\nHg 0.640 0.640 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UH3.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 43.8\u00b0(0.2), 54.3\u00b0(0.48), 63.6\u00b0(0.15), 72.2\u00b0(0.21), 80.4\u00b0(0.05), 88.4\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18407", "output": "4.14 4.14 4.14\n90 90 90\nU 0.500 0.500 0.500\nU 0.000 0.000 0.000\nH 0.500 0.250 0.000\nH 0.500 0.750 0.000\nH 0.250 0.000 0.500\nH 0.750 0.000 0.500\nH 0.000 0.500 0.250\nH 0.000 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrMn2Ge2.\nThe XRD pattern shows main peaks at: 31.5\u00b0(0.31), 33.0\u00b0(1.0), 35.5\u00b0(0.86), 45.1\u00b0(0.53), 46.9\u00b0(0.37), 57.0\u00b0(0.43), 59.8\u00b0(0.19), 65.7\u00b0(0.16), 67.1\u00b0(0.26), 67.7\u00b0(0.07), 85.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17744", "output": "4.02 4.02 6.22\n108 108 90\nPr 0.000 0.000 0.000\nMn 0.250 0.750 0.500\nMn 0.750 0.250 0.500\nGe 0.625 0.625 0.251\nGe 0.375 0.375 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CePb.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.06), 25.6\u00b0(1.0), 36.5\u00b0(0.89), 45.1\u00b0(0.29), 52.6\u00b0(0.16), 59.4\u00b0(0.4), 65.7\u00b0(0.32), 77.6\u00b0(0.1), 83.3\u00b0(0.2), 88.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39856", "output": "4.92 4.92 4.92\n60 60 60\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nCe 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHoBeF6.\nThe XRD pattern shows main peaks at: 13.6\u00b0(0.21), 15.1\u00b0(0.13), 15.7\u00b0(0.37), 20.4\u00b0(0.29), 21.4\u00b0(0.47), 21.9\u00b0(0.32), 27.4\u00b0(0.15), 27.8\u00b0(0.4), 28.6\u00b0(1.0), 29.7\u00b0(0.73), 30.5\u00b0(0.31), 41.5\u00b0(0.36), 41.8\u00b0(0.3), 43.6\u00b0(0.18), 49.0\u00b0(0.19), 49.7\u00b0(0.13), 51.1\u00b0(0.17), 52.4\u00b0(0.17), 53.1\u00b0(0.14), 53.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170340", "output": "5.86 6.42 7.12\n113 90 90\nRb 0.750 0.081 0.216\nRb 0.250 0.919 0.784\nHo 0.750 0.389 0.822\nHo 0.250 0.611 0.178\nBe 0.750 0.766 0.534\nBe 0.250 0.234 0.466\nF 0.965 0.763 0.402\nF 0.035 0.237 0.598\nF 0.465 0.237 0.598\nF 0.535 0.763 0.402\nF 0.750 0.561 0.596\nF 0.250 0.439 0.404\nF 0.998 0.677 0.967\nF 0.002 0.323 0.033\nF 0.498 0.323 0.033\nF 0.502 0.677 0.967\nF 0.750 0.994 0.733\nF 0.250 0.006 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pu3Th.\nThe XRD pattern shows main peaks at: 30.3\u00b0(0.25), 32.8\u00b0(0.28), 34.5\u00b0(1.0), 45.2\u00b0(0.16), 53.8\u00b0(0.21), 59.7\u00b0(0.22), 64.5\u00b0(0.22), 65.5\u00b0(0.17), 84.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106590", "output": "6.82 6.82 5.46\n90 90 120\nPu 0.163 0.325 0.250\nPu 0.675 0.837 0.250\nPu 0.163 0.837 0.250\nPu 0.837 0.675 0.750\nPu 0.325 0.163 0.750\nPu 0.837 0.163 0.750\nTh 0.333 0.667 0.750\nTh 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCN.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 31.5\u00b0(0.11), 43.2\u00b0(0.06), 56.1\u00b0(0.28), 59.7\u00b0(0.07), 64.3\u00b0(0.33), 86.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115616", "output": "3.28 3.28 3.10\n90 90 120\nBe 0.000 0.000 0.000\nC 0.333 0.667 0.000\nN 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAu2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.08), 33.7\u00b0(0.82), 39.8\u00b0(1.0), 48.5\u00b0(0.29), 64.4\u00b0(0.54), 65.7\u00b0(0.06), 70.9\u00b0(0.09), 75.9\u00b0(0.17), 80.9\u00b0(0.15), 84.5\u00b0(0.13), 85.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180841", "output": "3.76 3.76 5.03\n111 111 90\nIn 0.000 0.000 0.000\nAu 0.667 0.667 0.334\nAu 0.333 0.333 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnO2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.95), 34.0\u00b0(0.23), 38.5\u00b0(1.0), 50.1\u00b0(0.65), 60.8\u00b0(0.3), 63.8\u00b0(0.14), 66.1\u00b0(0.18), 74.3\u00b0(0.12), 82.6\u00b0(0.13), 86.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135301", "output": "3.05 3.05 5.02\n90 90 120\nLi 0.667 0.333 0.354\nLi 0.333 0.667 0.646\nMn 0.000 0.000 0.000\nO 0.333 0.667 0.230\nO 0.667 0.333 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Ir2.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.08), 27.2\u00b0(0.27), 28.2\u00b0(0.27), 30.5\u00b0(0.12), 31.9\u00b0(0.68), 34.9\u00b0(0.64), 35.7\u00b0(1.0), 43.7\u00b0(0.63), 48.3\u00b0(0.21), 51.4\u00b0(0.26), 52.3\u00b0(0.18), 52.8\u00b0(0.1), 57.1\u00b0(0.31), 63.6\u00b0(0.22), 69.7\u00b0(0.21), 70.4\u00b0(0.07), 72.9\u00b0(0.13), 74.6\u00b0(0.07), 75.1\u00b0(0.23), 83.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150814", "output": "4.14 4.14 9.85\n90 90 90\nDy 0.250 0.250 0.746\nDy 0.750 0.750 0.254\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.250 0.250 0.131\nSi 0.750 0.750 0.869\nIr 0.750 0.250 0.000\nIr 0.250 0.750 0.000\nIr 0.250 0.250 0.371\nIr 0.750 0.750 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3Pd7.\nThe XRD pattern shows main peaks at: 31.4\u00b0(0.08), 35.4\u00b0(0.09), 36.8\u00b0(0.08), 37.4\u00b0(0.09), 39.3\u00b0(0.77), 40.5\u00b0(1.0), 41.0\u00b0(0.25), 42.4\u00b0(0.2), 44.1\u00b0(0.49), 46.0\u00b0(0.22), 49.1\u00b0(0.15), 60.7\u00b0(0.07), 65.6\u00b0(0.15), 68.1\u00b0(0.12), 76.0\u00b0(0.07), 77.2\u00b0(0.06), 77.9\u00b0(0.1), 78.7\u00b0(0.12), 85.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52110", "output": "4.11 5.53 7.16\n104 106 90\nGa 0.000 0.000 0.000\nGa 0.809 0.336 0.618\nGa 0.191 0.664 0.382\nPd -0.000 0.500 0.000\nPd 0.794 0.863 0.589\nPd 0.206 0.137 0.411\nPd 0.626 0.388 0.253\nPd 0.374 0.612 0.747\nPd 0.581 0.856 0.163\nPd 0.419 0.144 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2InAg.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.12), 33.2\u00b0(1.0), 47.6\u00b0(0.18), 53.7\u00b0(0.06), 59.3\u00b0(0.38), 69.6\u00b0(0.11), 79.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156862", "output": "5.40 5.40 5.40\n60 60 60\nTh 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nIn 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5Ni2Bi.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.29), 31.5\u00b0(0.5), 33.0\u00b0(1.0), 35.7\u00b0(0.46), 37.1\u00b0(0.78), 43.0\u00b0(0.06), 53.5\u00b0(0.14), 55.3\u00b0(0.21), 58.1\u00b0(0.26), 68.3\u00b0(0.18), 69.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170204", "output": "7.66 7.66 8.59\n116 116 90\nDy -0.000 0.000 -0.000\nDy 0.500 0.500 -0.000\nDy 0.289 0.789 0.268\nDy 0.711 0.211 0.732\nDy 0.980 0.480 0.268\nDy 0.480 0.289 0.268\nDy 0.211 0.020 0.732\nDy 0.020 0.520 0.732\nDy 0.520 0.711 0.732\nDy 0.789 0.980 0.268\nNi 0.635 0.135 0.000\nNi 0.365 0.865 -0.000\nNi 0.865 0.635 -0.000\nNi 0.135 0.365 0.000\nBi 0.250 0.250 0.500\nBi 0.750 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CrBr6.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.11), 30.0\u00b0(1.0), 34.8\u00b0(0.72), 50.0\u00b0(0.43), 59.5\u00b0(0.4), 62.4\u00b0(0.16), 73.5\u00b0(0.07), 81.4\u00b0(0.08), 84.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155331", "output": "7.29 7.29 7.29\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nCr 0.000 0.000 0.000\nBr 0.759 0.241 0.241\nBr 0.241 0.759 0.241\nBr 0.759 0.759 0.241\nBr 0.241 0.241 0.759\nBr 0.759 0.241 0.759\nBr 0.241 0.759 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGe3Rh.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.2), 33.3\u00b0(1.0), 35.5\u00b0(0.08), 40.3\u00b0(0.6), 45.9\u00b0(0.19), 49.4\u00b0(0.14), 53.2\u00b0(0.28), 54.7\u00b0(0.09), 58.3\u00b0(0.2), 62.3\u00b0(0.12), 65.6\u00b0(0.09), 68.9\u00b0(0.17), 87.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173064", "output": "4.48 4.48 5.97\n112 112 90\nLa 0.579 0.579 0.158\nGe 0.842 0.342 0.683\nGe 0.342 0.842 0.683\nGe 0.001 0.001 0.001\nRh 0.239 0.239 0.478"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiN3Cl3.\nThe XRD pattern shows main peaks at: 11.9\u00b0(0.8), 13.7\u00b0(0.99), 18.2\u00b0(0.16), 18.6\u00b0(0.47), 20.8\u00b0(0.16), 23.3\u00b0(0.16), 24.9\u00b0(0.18), 26.6\u00b0(0.2), 27.7\u00b0(0.35), 29.1\u00b0(0.25), 30.2\u00b0(0.2), 31.6\u00b0(0.32), 31.9\u00b0(0.35), 32.3\u00b0(1.0), 32.9\u00b0(0.26), 37.0\u00b0(0.56), 39.4\u00b0(0.54), 49.2\u00b0(0.17), 52.4\u00b0(0.28), 57.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32852", "output": "5.81 6.57 7.48\n88 83 78\nTi 0.719 0.931 0.137\nTi 0.281 0.069 0.863\nN 0.389 0.119 0.123\nN 0.715 0.748 0.767\nN 0.813 0.625 0.666\nN 0.611 0.881 0.877\nN 0.187 0.375 0.334\nN 0.285 0.252 0.233\nCl 0.381 0.354 0.745\nCl 0.619 0.646 0.255\nCl 0.891 0.236 0.962\nCl 0.109 0.764 0.038\nCl 0.236 0.913 0.613\nCl 0.764 0.087 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2VSi.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.16), 29.0\u00b0(1.0), 34.6\u00b0(0.12), 37.4\u00b0(0.23), 41.4\u00b0(0.6), 45.7\u00b0(0.06), 48.0\u00b0(0.81), 57.1\u00b0(0.26), 60.1\u00b0(0.19), 68.0\u00b0(0.13), 73.0\u00b0(0.11), 80.3\u00b0(0.33), 87.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67118", "output": "3.08 3.08 4.80\n90 90 90\nBe 0.000 0.000 0.238\nBe 0.000 0.000 0.762\nV 0.500 0.500 0.000\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pa3Mo.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.08), 27.8\u00b0(0.07), 34.2\u00b0(1.0), 39.8\u00b0(0.5), 57.5\u00b0(0.38), 68.6\u00b0(0.43), 72.2\u00b0(0.12), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125701", "output": "4.53 4.53 4.53\n90 90 90\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500\nMo 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNi5H.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.51), 20.9\u00b0(0.2), 30.7\u00b0(0.07), 35.8\u00b0(0.09), 36.4\u00b0(0.16), 41.8\u00b0(0.29), 42.7\u00b0(0.5), 43.3\u00b0(1.0), 46.1\u00b0(0.47), 48.1\u00b0(0.53), 48.7\u00b0(0.34), 51.0\u00b0(0.1), 60.1\u00b0(0.07), 64.0\u00b0(0.16), 69.5\u00b0(0.2), 70.7\u00b0(0.1), 75.9\u00b0(0.1), 77.4\u00b0(0.19), 83.4\u00b0(0.11), 86.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149557", "output": "4.93 4.93 3.94\n90 90 118\nCa 0.002 -0.002 0.000\nNi 0.661 0.339 0.000\nNi 0.338 0.662 0.000\nNi 0.503 0.497 0.500\nNi 0.007 0.506 0.500\nNi 0.494 0.993 0.500\nH 0.858 0.142 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSnRh2.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.06), 40.8\u00b0(1.0), 59.1\u00b0(0.17), 74.3\u00b0(0.33), 88.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100070", "output": "4.42 4.42 4.42\n60 60 60\nFe 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nRh 0.750 0.750 0.750\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.54), 17.9\u00b0(0.29), 19.7\u00b0(0.23), 32.4\u00b0(0.39), 35.8\u00b0(0.85), 36.3\u00b0(0.38), 36.7\u00b0(1.0), 40.1\u00b0(0.54), 40.6\u00b0(0.23), 45.2\u00b0(0.3), 55.6\u00b0(0.14), 57.9\u00b0(0.21), 59.3\u00b0(0.3), 61.4\u00b0(0.11), 63.9\u00b0(0.27), 75.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152042", "output": "5.83 5.83 9.90\n90 90 120\nK 0.333 0.667 0.061\nK 0.667 0.333 0.561\nK 0.667 0.333 0.939\nK 0.333 0.667 0.439\nAg 0.000 0.000 0.000\nAg 0.000 0.000 0.500\nAg 0.834 0.668 0.250\nAg 0.332 0.166 0.250\nAg 0.834 0.166 0.250\nAg 0.166 0.332 0.750\nAg 0.668 0.834 0.750\nAg 0.166 0.834 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd2OsC6N6.\nThe XRD pattern shows main peaks at: 20.9\u00b0(1.0), 26.7\u00b0(0.09), 28.0\u00b0(0.3), 35.1\u00b0(0.2), 39.1\u00b0(0.4), 43.9\u00b0(0.1), 45.5\u00b0(0.24), 49.5\u00b0(0.12), 52.8\u00b0(0.1), 57.1\u00b0(0.09), 62.8\u00b0(0.08), 64.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86180", "output": "6.38 6.38 6.68\n90 90 120\nCd 0.333 0.667 0.500\nCd 0.667 0.333 0.500\nOs 0.000 0.000 0.000\nC 1.000 0.749 0.816\nC 0.251 0.251 0.816\nC 0.749 0.000 0.816\nC 0.251 1.000 0.184\nC 0.749 0.749 0.184\nC 0.000 0.251 0.184\nN 0.612 0.612 0.303\nN 0.000 0.388 0.303\nN 0.612 0.000 0.697\nN 0.388 1.000 0.303\nN 1.000 0.612 0.697\nN 0.388 0.388 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TePt.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.31), 30.6\u00b0(1.0), 32.0\u00b0(0.35), 45.9\u00b0(0.14), 48.9\u00b0(0.32), 53.5\u00b0(0.31), 60.4\u00b0(0.06), 62.9\u00b0(0.13), 63.7\u00b0(0.14), 73.1\u00b0(0.07), 75.4\u00b0(0.21), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66521", "output": "6.85 6.85 6.85\n60 60 60\nBa 0.125 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.125 0.625\nBa 0.625 0.625 0.125\nTe 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiF2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 34.8\u00b0(0.66), 39.2\u00b0(0.1), 40.1\u00b0(0.19), 44.1\u00b0(0.05), 53.4\u00b0(0.7), 56.7\u00b0(0.2), 59.3\u00b0(0.11), 64.1\u00b0(0.11), 66.6\u00b0(0.14), 68.2\u00b0(0.22), 81.6\u00b0(0.06), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22615", "output": "3.12 4.59 4.59\n90 90 90\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nF 0.000 0.699 0.699\nF 0.500 0.801 0.199\nF 0.000 0.301 0.301\nF 0.500 0.199 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAsBr2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.44), 31.0\u00b0(1.0), 34.6\u00b0(0.84), 40.2\u00b0(0.14), 44.4\u00b0(0.35), 46.2\u00b0(0.09), 51.6\u00b0(0.27), 57.5\u00b0(0.4), 61.4\u00b0(0.15), 64.6\u00b0(0.1), 66.0\u00b0(0.06), 73.4\u00b0(0.15), 74.2\u00b0(0.11), 75.4\u00b0(0.09), 78.9\u00b0(0.08), 87.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135637", "output": "4.08 4.08 6.73\n90 90 90\nCa 0.500 0.500 0.677\nAs 0.000 0.000 0.805\nBr 0.000 0.000 0.429\nBr 0.500 0.500 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2N2O.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.12), 27.7\u00b0(0.13), 30.5\u00b0(1.0), 31.5\u00b0(0.87), 33.4\u00b0(0.53), 34.0\u00b0(0.93), 35.3\u00b0(0.85), 40.2\u00b0(0.11), 43.5\u00b0(0.2), 45.7\u00b0(0.34), 51.0\u00b0(0.47), 53.6\u00b0(0.18), 56.4\u00b0(0.31), 56.8\u00b0(0.33), 57.3\u00b0(0.09), 58.5\u00b0(0.36), 63.8\u00b0(0.12), 65.5\u00b0(0.22), 66.1\u00b0(0.21), 67.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50775", "output": "3.26 7.03 8.17\n80 90 76\nHf 0.032 0.936 0.798\nHf 0.641 0.719 0.475\nHf 0.695 0.610 0.133\nHf 0.306 0.387 0.869\nHf 0.364 0.272 0.520\nHf 0.966 0.068 0.184\nN 0.536 0.928 0.646\nN 0.170 0.660 0.965\nN 0.121 0.759 0.293\nN 0.792 0.417 0.383\nN 0.876 0.247 0.728\nN 0.827 0.346 0.039\nO 0.215 0.570 0.624\nO 0.460 0.080 0.333\nO 0.499 0.002 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlTe.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.28), 22.1\u00b0(0.24), 31.5\u00b0(1.0), 37.1\u00b0(0.15), 38.8\u00b0(0.07), 45.1\u00b0(0.2), 49.4\u00b0(0.07), 50.8\u00b0(0.1), 56.0\u00b0(0.43), 59.7\u00b0(0.05), 65.7\u00b0(0.12), 69.1\u00b0(0.05), 74.6\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114583", "output": "5.69 5.69 5.69\n60 60 60\nBa 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlO2.\nThe XRD pattern shows main peaks at: 13.8\u00b0(0.45), 27.9\u00b0(0.42), 29.6\u00b0(0.18), 30.7\u00b0(0.89), 34.8\u00b0(1.0), 44.4\u00b0(0.1), 48.2\u00b0(0.35), 51.9\u00b0(0.32), 56.6\u00b0(0.18), 57.6\u00b0(0.06), 59.9\u00b0(0.31), 61.5\u00b0(0.14), 64.0\u00b0(0.17), 73.5\u00b0(0.1), 76.1\u00b0(0.09), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1588", "output": "6.71 6.71 6.71\n30 30 30\nRb 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.729 0.729 0.729\nO 0.271 0.271 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3YS4.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.61), 31.8\u00b0(1.0), 45.6\u00b0(0.64), 54.1\u00b0(0.29), 56.7\u00b0(0.2), 66.5\u00b0(0.11), 75.6\u00b0(0.24), 84.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106335", "output": "6.89 6.89 6.90\n80 80 33\nSm 0.247 0.247 0.253\nSm 0.500 0.500 0.500\nSm 0.753 0.753 0.747\nY 0.000 0.000 0.000\nS 0.622 0.622 0.119\nS 0.877 0.877 0.368\nS 0.123 0.123 0.632\nS 0.378 0.378 0.881"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsPt3.\nThe XRD pattern shows main peaks at: 22.1\u00b0(0.1), 31.4\u00b0(0.08), 38.7\u00b0(1.0), 45.0\u00b0(0.5), 65.6\u00b0(0.35), 78.9\u00b0(0.37), 83.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106485", "output": "4.03 4.03 4.03\n90 90 90\nAs 0.000 0.000 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCoO5.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.22), 15.5\u00b0(0.09), 16.8\u00b0(0.08), 18.8\u00b0(1.0), 22.0\u00b0(0.05), 37.1\u00b0(0.36), 38.8\u00b0(0.07), 44.8\u00b0(0.77), 49.1\u00b0(0.08), 59.1\u00b0(0.09), 64.9\u00b0(0.16), 65.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141216", "output": "10.28 10.28 5.76\n82 82 15\nLi 0.798 0.798 0.100\nLi 0.603 0.603 0.689\nLi 0.401 0.401 0.297\nLi 0.188 0.188 0.925\nLi 0.011 0.011 0.486\nLi 0.601 0.601 0.210\nMn 0.004 0.004 -0.000\nMn 0.799 0.799 0.601\nCo 0.198 0.198 0.397\nCo 0.400 0.400 0.799\nO 0.299 0.299 0.372\nO 0.705 0.705 0.633\nO 0.498 0.498 0.224\nO 0.303 0.303 0.830\nO 0.107 0.107 0.447\nO 0.903 0.903 0.022\nO 0.895 0.895 0.572\nO 0.701 0.701 0.177\nO 0.494 0.494 0.769\nO 0.091 0.091 0.949"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbRuF6.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.46), 27.6\u00b0(1.0), 39.5\u00b0(0.52), 48.9\u00b0(0.4), 57.1\u00b0(0.29), 71.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109445", "output": "6.45 6.45 6.45\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nF 0.780 0.220 0.220\nF 0.220 0.220 0.780\nF 0.220 0.780 0.780\nF 0.220 0.780 0.220\nF 0.780 0.220 0.780\nF 0.780 0.780 0.220"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3InC.\nThe XRD pattern shows main peaks at: 16.2\u00b0(1.0), 28.3\u00b0(0.72), 32.8\u00b0(0.89), 36.8\u00b0(0.49), 47.0\u00b0(0.71), 50.0\u00b0(0.26), 55.8\u00b0(0.32), 58.5\u00b0(0.24), 61.1\u00b0(0.12), 68.7\u00b0(0.1), 71.1\u00b0(0.16), 75.8\u00b0(0.13), 78.2\u00b0(0.31), 80.5\u00b0(0.11), 87.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18035", "output": "5.47 5.47 5.47\n90 90 90\nTm 0.500 0.000 0.500\nTm 0.500 0.500 0.000\nTm 0.000 0.500 0.500\nIn 0.500 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 29.0\u00b0(0.06), 41.4\u00b0(0.72), 49.0\u00b0(0.47), 60.0\u00b0(0.12), 66.0\u00b0(0.14), 75.5\u00b0(0.17), 81.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149595", "output": "4.36 4.36 10.68\n90 90 120\nZn 0.333 0.000 0.027\nZn 1.000 0.333 0.360\nZn 0.667 0.667 0.693\nTe 0.667 0.667 0.443\nTe 0.333 0.000 0.777\nTe -0.000 0.333 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuFe6Sn6.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.06), 30.2\u00b0(0.12), 33.2\u00b0(1.0), 35.9\u00b0(0.48), 38.6\u00b0(0.32), 39.1\u00b0(1.0), 40.7\u00b0(0.25), 43.8\u00b0(0.47), 45.5\u00b0(0.27), 49.8\u00b0(0.17), 53.5\u00b0(0.17), 59.4\u00b0(0.22), 61.2\u00b0(0.21), 63.3\u00b0(0.22), 69.8\u00b0(0.33), 84.0\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166143", "output": "5.39 5.39 8.88\n90 90 120\nLu 1.000 -0.000 0.000\nFe 0.500 -0.000 0.247\nFe 0.500 0.500 0.247\nFe 1.000 0.500 0.247\nFe 0.500 -0.000 0.753\nFe 0.500 0.500 0.753\nFe 1.000 0.500 0.753\nSn 0.333 0.667 0.000\nSn 0.667 0.333 0.000\nSn 0.333 0.667 0.500\nSn 0.667 0.333 0.500\nSn 1.000 0.000 0.335\nSn 1.000 0.000 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr4CdCoS8.\nThe XRD pattern shows main peaks at: 25.1\u00b0(0.48), 29.5\u00b0(1.0), 35.8\u00b0(0.21), 47.0\u00b0(0.48), 51.5\u00b0(0.66), 75.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146055", "output": "7.10 7.10 7.10\n60 60 60\nCr 0.619 0.127 0.127\nCr 0.127 0.619 0.127\nCr 0.127 0.127 0.619\nCr 0.127 0.127 0.127\nCd 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nS 0.327 0.891 0.891\nS 0.891 0.327 0.891\nS 0.891 0.891 0.327\nS 0.891 0.891 0.891\nS 0.895 0.368 0.368\nS 0.368 0.895 0.368\nS 0.368 0.368 0.895\nS 0.368 0.368 0.368"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2ZnMoH.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.07), 30.1\u00b0(0.09), 39.0\u00b0(1.0), 43.1\u00b0(0.37), 49.8\u00b0(0.11), 62.5\u00b0(0.11), 67.9\u00b0(0.18), 76.2\u00b0(0.25), 83.8\u00b0(0.09), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187572", "output": "4.20 4.20 3.67\n90 90 90\nH 0.000 -0.000 0.000\nMo 0.000 -0.000 0.500\nZn 0.500 0.500 0.500\nTi 0.000 0.500 -0.000\nTi 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3Pd4.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.27), 35.0\u00b0(0.16), 36.0\u00b0(1.0), 37.6\u00b0(0.92), 42.5\u00b0(0.16), 46.9\u00b0(0.08), 51.1\u00b0(0.1), 53.0\u00b0(0.17), 64.7\u00b0(0.07), 65.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176110", "output": "5.74 7.86 7.86\n114 104 104\nY 0.405 0.129 0.380\nY 0.025 0.620 0.749\nY 0.276 0.251 0.871\nY 0.595 0.871 0.620\nY 0.975 0.380 0.251\nY 0.724 0.749 0.129\nPd 0.000 0.000 -0.000\nPd 0.500 0.000 -0.000\nPd 0.228 0.678 0.165\nPd 0.063 0.835 0.513\nPd 0.550 0.487 0.322\nPd 0.772 0.322 0.835\nPd 0.937 0.165 0.487\nPd 0.450 0.513 0.678"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2VTc.\nThe XRD pattern shows main peaks at: 40.2\u00b0(1.0), 58.1\u00b0(0.17), 73.0\u00b0(0.33), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187277", "output": "3.18 4.49 4.49\n90 90 90\nNb -0.000 0.000 0.500\nNb -0.000 0.500 0.000\nTc 0.500 0.000 0.000\nV 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNi4P2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.07), 25.0\u00b0(0.12), 28.2\u00b0(0.17), 35.7\u00b0(0.09), 38.1\u00b0(1.0), 40.1\u00b0(0.43), 44.2\u00b0(0.17), 47.9\u00b0(0.16), 51.8\u00b0(0.16), 53.1\u00b0(0.11), 59.6\u00b0(0.12), 67.5\u00b0(0.17), 71.5\u00b0(0.23), 77.1\u00b0(0.07), 88.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152857", "output": "7.12 7.12 3.53\n90 90 90\nYb 0.000 0.000 0.500\nYb 0.500 0.500 0.000\nNi 0.332 0.081 0.000\nNi 0.668 0.919 0.000\nNi 0.419 0.832 0.500\nNi 0.581 0.168 0.500\nNi 0.168 0.581 0.500\nNi 0.832 0.419 0.500\nNi 0.081 0.332 0.000\nNi 0.919 0.668 0.000\nP 0.223 0.777 0.000\nP 0.777 0.223 0.000\nP 0.723 0.723 0.500\nP 0.277 0.277 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SnTeO6.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.44), 20.7\u00b0(1.0), 32.4\u00b0(0.83), 34.1\u00b0(0.14), 35.5\u00b0(0.24), 36.5\u00b0(0.08), 40.3\u00b0(0.31), 41.8\u00b0(0.17), 49.1\u00b0(0.1), 50.8\u00b0(0.2), 51.8\u00b0(0.33), 55.0\u00b0(0.05), 56.3\u00b0(0.11), 60.0\u00b0(0.16), 62.0\u00b0(0.12), 63.1\u00b0(0.15), 67.5\u00b0(0.12), 68.2\u00b0(0.09), 75.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27539", "output": "4.92 5.26 8.66\n90 90 90\nLi 0.000 0.000 0.307\nLi 0.500 0.500 0.807\nLi 0.500 0.000 0.188\nLi 0.000 0.500 0.688\nSn 0.500 0.000 0.596\nSn 0.000 0.500 0.096\nTe 0.000 0.000 0.905\nTe 0.500 0.500 0.405\nO 0.211 0.688 0.912\nO 0.289 0.188 0.412\nO 0.266 0.665 0.252\nO 0.789 0.312 0.912\nO 0.234 0.165 0.752\nO 0.710 0.339 0.573\nO 0.734 0.335 0.252\nO 0.290 0.661 0.573\nO 0.711 0.812 0.412\nO 0.790 0.839 0.073\nO 0.766 0.835 0.752\nO 0.210 0.161 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcRh2.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.13), 27.1\u00b0(0.07), 32.5\u00b0(0.11), 35.3\u00b0(0.47), 41.1\u00b0(0.19), 42.8\u00b0(1.0), 46.6\u00b0(0.46), 55.8\u00b0(0.07), 63.8\u00b0(0.2), 68.0\u00b0(0.15), 75.6\u00b0(0.11), 78.9\u00b0(0.08), 80.8\u00b0(0.14), 82.6\u00b0(0.1), 83.7\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183657", "output": "2.76 2.76 6.59\n90 90 90\nBe 0.500 0.500 0.612\nTc -0.000 0.000 0.851\nRh 0.000 -0.000 0.425\nRh 0.500 0.500 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HS2NO4F2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.09), 18.1\u00b0(0.61), 19.8\u00b0(0.17), 21.2\u00b0(0.93), 23.1\u00b0(0.87), 24.7\u00b0(0.41), 27.4\u00b0(1.0), 30.0\u00b0(0.42), 31.0\u00b0(0.12), 31.6\u00b0(0.22), 34.5\u00b0(0.21), 35.7\u00b0(0.1), 36.6\u00b0(0.1), 38.0\u00b0(0.26), 38.5\u00b0(0.2), 41.3\u00b0(0.16), 42.0\u00b0(0.2), 65.7\u00b0(0.08), 68.0\u00b0(0.08), 68.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147238", "output": "7.52 5.17 6.65\n77 90 90\nH -0.016 0.050 0.221\nH 0.484 0.950 0.779\nS 0.929 0.676 0.097\nS 0.429 0.324 0.903\nS 0.216 0.780 0.362\nS 0.716 0.220 0.638\nN 0.021 0.852 0.244\nN 0.521 0.148 0.756\nO 0.758 0.005 0.546\nO 0.258 0.995 0.454\nO 0.835 0.332 0.760\nO 0.335 0.668 0.240\nO 0.259 0.215 0.961\nO 0.959 0.403 0.189\nO 0.759 0.785 0.039\nO 0.459 0.597 0.811\nF 0.153 0.539 0.541\nF 0.050 0.744 0.896\nF 0.550 0.256 0.104\nF 0.653 0.461 0.459"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeRePb.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.14), 29.2\u00b0(0.77), 36.6\u00b0(0.24), 39.3\u00b0(1.0), 39.7\u00b0(0.55), 43.9\u00b0(0.06), 55.1\u00b0(0.32), 57.4\u00b0(0.18), 65.7\u00b0(0.17), 70.0\u00b0(0.16), 71.0\u00b0(0.11), 71.7\u00b0(0.32), 73.7\u00b0(0.17), 84.5\u00b0(0.07), 85.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67206", "output": "5.41 5.41 5.41\n145 145 49\nBe 0.053 0.053 0.000\nRe 0.621 0.621 -0.000\nPb 0.326 0.326 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtSe.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.52), 30.8\u00b0(0.1), 32.3\u00b0(1.0), 35.1\u00b0(0.47), 45.4\u00b0(0.36), 46.0\u00b0(0.2), 46.6\u00b0(0.11), 48.4\u00b0(0.62), 59.2\u00b0(0.21), 59.6\u00b0(0.12), 62.2\u00b0(0.12), 67.6\u00b0(0.07), 74.2\u00b0(0.05), 76.5\u00b0(0.09), 78.5\u00b0(0.1), 80.8\u00b0(0.11), 83.2\u00b0(0.12), 84.1\u00b0(0.05), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184874", "output": "6.46 6.11 4.66\n40 115 136\nPt 0.963 -0.014 0.030\nPt 0.728 0.252 0.296\nSe 0.524 0.547 0.591\nSe 0.167 0.691 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La4Cu3SeO12.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.06), 32.4\u00b0(1.0), 40.0\u00b0(0.12), 46.5\u00b0(0.3), 57.8\u00b0(0.38), 67.8\u00b0(0.18), 77.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145893", "output": "6.77 6.77 6.77\n109 109 109\nLa 0.500 0.500 0.500\nLa -0.000 0.500 0.000\nLa 0.500 0.000 0.000\nLa 0.000 0.000 0.500\nCu 0.500 0.500 0.000\nCu -0.000 0.500 0.500\nCu 0.500 0.000 0.500\nSe 0.000 0.000 0.000\nO 0.500 0.250 0.750\nO 0.500 0.750 0.250\nO 0.750 0.500 0.250\nO 0.765 -0.000 0.765\nO 0.765 0.765 -0.000\nO 0.235 0.235 0.000\nO 0.000 0.235 0.235\nO -0.000 0.765 0.765\nO 0.750 0.250 0.500\nO 0.250 0.500 0.750\nO 0.235 0.000 0.235\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBiPbO5.\nThe XRD pattern shows main peaks at: 13.3\u00b0(0.32), 14.2\u00b0(0.18), 21.1\u00b0(0.39), 22.8\u00b0(0.15), 25.5\u00b0(0.31), 26.2\u00b0(1.0), 26.7\u00b0(0.28), 27.1\u00b0(0.83), 27.9\u00b0(0.82), 31.2\u00b0(0.72), 32.1\u00b0(0.16), 32.8\u00b0(0.2), 34.9\u00b0(0.33), 41.0\u00b0(0.27), 43.3\u00b0(0.21), 43.7\u00b0(0.29), 44.9\u00b0(0.22), 46.6\u00b0(0.15), 51.2\u00b0(0.19), 51.9\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56641", "output": "5.72 7.25 7.22\n106 96 112\nV 0.426 0.699 0.622\nV 0.730 0.389 0.923\nBi 0.005 0.019 0.018\nBi 0.152 0.069 0.527\nPb 0.765 0.360 0.392\nPb 0.392 0.728 0.154\nO 0.321 0.063 0.270\nO 0.941 0.331 0.068\nO 0.911 0.658 0.960\nO 0.631 0.230 0.669\nO 0.836 0.025 0.275\nO 0.526 0.858 0.876\nO 0.696 0.737 0.530\nO 0.461 0.351 0.015\nO 0.216 0.757 0.477\nO 0.245 0.429 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmGa3Os.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.13), 27.9\u00b0(0.18), 34.4\u00b0(0.11), 39.9\u00b0(1.0), 44.9\u00b0(0.07), 49.4\u00b0(0.07), 57.7\u00b0(0.14), 65.3\u00b0(0.12), 72.5\u00b0(0.27), 86.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143675", "output": "6.39 6.39 6.39\n90 90 90\nTm 0.500 0.000 0.000\nTm 0.000 0.500 0.000\nTm 0.000 0.000 0.500\nGa 0.287 0.287 0.287\nGa 0.713 0.713 0.713\nGa 0.713 0.713 0.287\nGa 0.713 0.287 0.713\nGa 0.287 0.287 0.713\nGa 0.287 0.713 0.287\nGa 0.287 0.713 0.713\nGa 0.713 0.287 0.287\nGa 0.000 0.000 0.000\nOs 0.000 0.500 0.500\nOs 0.500 0.000 0.500\nOs 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2PRu.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 30.0\u00b0(0.35), 35.4\u00b0(0.96), 37.2\u00b0(0.11), 43.0\u00b0(0.56), 47.1\u00b0(0.38), 48.5\u00b0(0.73), 57.2\u00b0(0.07), 58.1\u00b0(0.11), 62.4\u00b0(0.17), 65.7\u00b0(0.14), 70.8\u00b0(0.06), 73.9\u00b0(0.23), 75.0\u00b0(0.05), 82.8\u00b0(0.31), 89.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73349", "output": "2.97 2.97 4.83\n90 90 90\nBe 0.000 0.000 0.034\nBe 0.500 0.500 0.240\nP 0.000 0.000 0.482\nRu 0.500 0.500 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCl2.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 28.9\u00b0(0.75), 34.5\u00b0(0.52), 37.3\u00b0(0.34), 37.7\u00b0(0.35), 41.0\u00b0(0.1), 43.3\u00b0(0.08), 47.9\u00b0(0.34), 48.2\u00b0(0.33), 51.1\u00b0(0.11), 52.4\u00b0(0.13), 55.8\u00b0(0.1), 59.8\u00b0(0.08), 61.0\u00b0(0.14), 63.2\u00b0(0.09), 64.0\u00b0(0.13), 72.7\u00b0(0.1), 83.5\u00b0(0.06), 86.8\u00b0(0.06), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137114", "output": "6.59 3.09 4.78\n90 133 90\nNb 0.633 0.000 0.133\nCl -0.367 0.000 -0.367\nCl 0.133 0.000 0.633"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPb2F7.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 28.7\u00b0(0.15), 31.5\u00b0(0.24), 43.1\u00b0(0.42), 45.2\u00b0(0.19), 49.5\u00b0(0.18), 53.1\u00b0(0.32), 54.4\u00b0(0.12), 65.8\u00b0(0.06), 72.2\u00b0(0.06), 82.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109416", "output": "9.76 9.76 9.76\n156 156 33\nBi 0.500 0.500 0.000\nPb 0.834 0.834 -0.000\nPb 0.166 0.166 0.000\nF 0.250 0.750 0.500\nF 0.585 0.085 0.500\nF 0.915 0.415 0.500\nF 0.085 0.585 0.500\nF 0.415 0.915 0.500\nF 0.750 0.250 0.500\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Zn17.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.24), 33.0\u00b0(0.09), 34.2\u00b0(0.34), 35.4\u00b0(0.25), 40.0\u00b0(1.0), 40.8\u00b0(0.48), 44.9\u00b0(0.34), 58.3\u00b0(0.15), 65.2\u00b0(0.15), 72.1\u00b0(0.17), 73.7\u00b0(0.16), 85.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154784", "output": "6.86 6.86 6.86\n82 82 82\nPr 0.335 0.335 0.335\nPr 0.665 0.665 0.665\nZn 0.352 0.352 0.838\nZn 0.648 0.162 0.648\nZn 0.162 0.648 0.648\nZn 0.648 0.648 0.162\nZn 0.293 0.707 0.000\nZn 0.707 -0.000 0.293\nZn 0.000 0.293 0.707\nZn 0.707 0.293 0.000\nZn 0.293 0.000 0.707\nZn -0.000 0.707 0.293\nZn -0.000 0.000 0.500\nZn 0.000 0.500 -0.000\nZn 0.500 0.000 -0.000\nZn 0.901 0.901 0.901\nZn 0.099 0.099 0.099\nZn 0.352 0.838 0.352\nZn 0.838 0.352 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaMg6.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.19), 21.6\u00b0(0.21), 22.1\u00b0(0.12), 24.2\u00b0(0.07), 28.5\u00b0(0.11), 30.1\u00b0(0.19), 30.4\u00b0(0.25), 33.0\u00b0(1.0), 34.3\u00b0(0.21), 37.5\u00b0(0.07), 44.0\u00b0(0.07), 45.0\u00b0(0.12), 49.6\u00b0(0.07), 50.6\u00b0(0.06), 52.5\u00b0(0.07), 58.6\u00b0(0.17), 60.7\u00b0(0.07), 63.2\u00b0(0.09), 64.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94760", "output": "6.99 6.99 5.47\n90 90 116\nRb 0.368 0.132 0.750\nCa 0.165 0.335 0.250\nMg 0.118 0.793 0.250\nMg 0.707 0.382 0.250\nMg 0.644 0.856 0.250\nMg 0.314 0.630 0.750\nMg 0.870 0.186 0.750\nMg 0.815 0.685 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCuS2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.22), 27.2\u00b0(1.0), 28.3\u00b0(0.12), 31.5\u00b0(0.28), 45.1\u00b0(0.48), 53.5\u00b0(0.44), 56.1\u00b0(0.08), 65.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12788", "output": "5.68 5.68 6.96\n114 114 90\nTl 0.500 0.500 -0.000\nTl 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nS 0.924 0.875 0.250\nS 0.625 0.076 0.750\nS 0.326 0.375 0.250\nS 0.125 0.674 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta4Cr3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.16), 21.0\u00b0(0.12), 27.1\u00b0(0.12), 36.8\u00b0(0.84), 40.5\u00b0(1.0), 42.8\u00b0(0.15), 46.3\u00b0(0.23), 55.9\u00b0(0.16), 65.7\u00b0(0.11), 66.3\u00b0(0.15), 68.8\u00b0(0.45), 72.0\u00b0(0.07), 78.4\u00b0(0.15), 83.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194324", "output": "4.88 4.88 5.25\n90 90 60\nCr 0.500 0.500 -0.000\nCr 0.000 0.500 -0.000\nCr 0.500 0.000 -0.000\nTa -0.000 0.000 0.252\nTa 0.000 -0.000 0.748\nTa 0.333 0.333 0.500\nTa 0.667 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnTe3.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 46.7\u00b0(0.18), 58.1\u00b0(0.38), 68.2\u00b0(0.11), 77.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37317", "output": "5.50 5.50 5.50\n60 60 60\nSn 0.750 0.750 0.750\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSbPd.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.66), 28.0\u00b0(0.06), 40.0\u00b0(1.0), 47.3\u00b0(0.3), 57.9\u00b0(0.18), 63.7\u00b0(0.11), 72.7\u00b0(0.32), 86.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22652", "output": "4.50 4.50 4.50\n60 60 60\nSc 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti5CuSb2.\nThe XRD pattern shows main peaks at: 25.8\u00b0(0.61), 26.9\u00b0(0.15), 35.1\u00b0(0.2), 35.6\u00b0(0.18), 36.4\u00b0(0.22), 38.4\u00b0(0.34), 39.2\u00b0(0.39), 39.6\u00b0(1.0), 43.0\u00b0(0.12), 50.2\u00b0(0.23), 50.8\u00b0(0.08), 51.5\u00b0(0.22), 52.4\u00b0(0.08), 66.0\u00b0(0.19), 74.2\u00b0(0.06), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21849", "output": "5.11 7.83 7.83\n83 70 70\nTi 0.574 0.713 0.140\nTi 0.426 0.287 0.860\nTi 0.250 0.500 0.500\nTi 0.750 0.500 0.500\nTi 0.714 0.860 0.713\nTi 0.286 0.140 0.287\nTi 0.926 0.860 0.287\nTi 0.214 0.713 0.860\nTi 0.074 0.140 0.713\nTi 0.786 0.287 0.140\nCu 0.250 0.000 0.000\nCu 0.750 0.000 -0.000\nSb 0.336 0.828 0.500\nSb 0.164 0.500 0.172\nSb 0.664 0.172 0.500\nSb 0.836 0.500 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiIn.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.62), 32.9\u00b0(1.0), 33.6\u00b0(0.67), 39.0\u00b0(0.1), 47.8\u00b0(0.37), 52.5\u00b0(0.08), 54.5\u00b0(0.05), 59.7\u00b0(0.37), 60.1\u00b0(0.12), 65.6\u00b0(0.19), 70.7\u00b0(0.08), 80.2\u00b0(0.15), 85.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184168", "output": "5.33 5.33 3.37\n90 90 120\nSr 0.667 0.333 0.500\nLi 0.333 0.667 0.500\nIn 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnN2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.14), 33.9\u00b0(0.28), 34.8\u00b0(0.13), 37.9\u00b0(1.0), 42.6\u00b0(0.45), 48.5\u00b0(0.17), 55.5\u00b0(0.07), 60.3\u00b0(0.32), 71.0\u00b0(0.17), 73.4\u00b0(0.13), 76.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107378", "output": "3.07 3.07 10.58\n90 90 120\nCa 0.667 0.333 0.250\nCa 0.333 0.667 0.750\nMn 0.000 -0.000 0.500\nMn 0.000 -0.000 0.000\nN 0.333 0.667 0.402\nN 0.667 0.333 0.598\nN 0.667 0.333 0.902\nN 0.333 0.667 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBe2Tc.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.13), 28.6\u00b0(1.0), 33.4\u00b0(0.42), 41.0\u00b0(0.46), 44.6\u00b0(0.74), 53.8\u00b0(0.37), 59.3\u00b0(0.17), 67.2\u00b0(0.19), 69.8\u00b0(0.2), 77.1\u00b0(0.3), 84.6\u00b0(0.11), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-68629", "output": "3.12 3.12 5.37\n90 90 90\nHf 0.500 0.500 0.000\nBe 0.000 0.000 0.695\nBe 0.000 0.000 0.305\nTc 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg6CdB.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.36), 16.4\u00b0(0.44), 19.5\u00b0(0.25), 24.5\u00b0(0.28), 25.6\u00b0(0.58), 26.6\u00b0(0.32), 29.5\u00b0(0.3), 33.2\u00b0(0.4), 35.7\u00b0(0.68), 38.8\u00b0(1.0), 39.7\u00b0(0.32), 42.3\u00b0(0.11), 45.0\u00b0(0.15), 48.4\u00b0(0.12), 50.2\u00b0(0.11), 52.6\u00b0(0.17), 54.7\u00b0(0.2), 69.7\u00b0(0.18), 71.4\u00b0(0.15), 73.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92923", "output": "6.76 6.76 4.54\n90 90 126\nMg 0.171 0.878 0.250\nMg 0.622 0.329 0.250\nMg 0.671 0.829 0.250\nMg 0.319 0.681 0.750\nMg 0.819 0.181 0.750\nMg 0.825 0.675 0.750\nCd 0.159 0.341 0.250\nB 0.414 0.086 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnI.\nThe XRD pattern shows main peaks at: 26.7\u00b0(0.64), 29.7\u00b0(1.0), 32.2\u00b0(0.79), 36.0\u00b0(0.3), 43.5\u00b0(0.17), 45.3\u00b0(0.28), 47.3\u00b0(0.27), 48.3\u00b0(0.12), 48.8\u00b0(0.12), 57.6\u00b0(0.15), 58.2\u00b0(0.3), 60.9\u00b0(0.12), 61.7\u00b0(0.13), 62.2\u00b0(0.15), 71.2\u00b0(0.08), 78.6\u00b0(0.07), 81.7\u00b0(0.11), 82.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135193", "output": "4.99 3.73 4.20\n116 90 89\nSn 0.590 0.682 0.533\nI 0.090 0.934 0.037"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2YCuBr6.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.9), 28.8\u00b0(0.53), 33.3\u00b0(1.0), 37.4\u00b0(0.45), 47.8\u00b0(0.66), 50.9\u00b0(0.17), 56.8\u00b0(0.2), 59.5\u00b0(0.22), 70.0\u00b0(0.1), 79.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99594", "output": "7.61 7.61 7.61\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nY 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nBr 0.744 0.256 0.256\nBr 0.256 0.256 0.744\nBr 0.256 0.744 0.744\nBr 0.256 0.744 0.256\nBr 0.744 0.256 0.744\nBr 0.744 0.744 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBi2O4.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.15), 27.7\u00b0(1.0), 28.6\u00b0(0.07), 32.0\u00b0(0.23), 35.4\u00b0(0.09), 38.3\u00b0(0.16), 43.4\u00b0(0.08), 45.4\u00b0(0.3), 46.0\u00b0(0.1), 53.0\u00b0(0.05), 54.8\u00b0(0.17), 55.1\u00b0(0.19), 58.7\u00b0(0.12), 61.1\u00b0(0.05), 63.1\u00b0(0.06), 66.8\u00b0(0.08), 70.3\u00b0(0.08), 72.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85958", "output": "5.55 6.84 6.84\n80 66 66\nCu 0.680 -0.000 0.000\nCu 0.180 -0.000 0.000\nBi 0.656 0.500 0.164\nBi 0.820 0.836 0.500\nBi 0.156 0.164 0.500\nBi 0.321 0.500 0.836\nO 0.764 0.092 0.704\nO 0.355 0.908 0.704\nO 0.560 0.908 0.296\nO 0.468 0.296 0.092\nO 0.060 0.296 0.908\nO 0.968 0.092 0.296\nO 0.855 0.704 0.908\nO 0.264 0.704 0.092"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2HN3.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.27), 29.4\u00b0(1.0), 39.1\u00b0(0.21), 44.9\u00b0(0.26), 51.8\u00b0(0.24), 54.5\u00b0(0.33), 61.1\u00b0(0.05), 71.0\u00b0(0.1), 73.4\u00b0(0.15), 78.4\u00b0(0.08), 83.6\u00b0(0.06), 88.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35097", "output": "4.03 4.03 6.13\n90 90 120\nTh 0.333 0.667 0.749\nTh 0.667 0.333 0.267\nH 0.000 0.000 0.155\nN 0.333 0.667 0.347\nN 0.667 0.333 0.647\nN 0.000 0.000 0.986"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3RhN.\nThe XRD pattern shows main peaks at: 33.1\u00b0(0.15), 40.8\u00b0(1.0), 47.5\u00b0(0.61), 59.1\u00b0(0.05), 69.5\u00b0(0.35), 83.8\u00b0(0.33), 88.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55156", "output": "3.83 3.83 3.83\n90 90 90\nFe 0.000 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.500 0.000 0.500\nRh 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2ReMo.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.08), 39.5\u00b0(1.0), 57.2\u00b0(0.17), 71.7\u00b0(0.35), 85.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156957", "output": "4.56 4.56 4.56\n60 60 60\nNb 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nRe 0.750 0.750 0.750\nMo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CoH2Se2O10.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.45), 15.9\u00b0(1.0), 18.9\u00b0(0.27), 23.0\u00b0(0.14), 25.1\u00b0(0.54), 25.9\u00b0(0.28), 27.4\u00b0(0.73), 28.5\u00b0(0.36), 29.3\u00b0(0.11), 30.3\u00b0(0.25), 32.3\u00b0(0.41), 33.4\u00b0(0.22), 34.7\u00b0(0.31), 35.2\u00b0(0.14), 36.0\u00b0(0.16), 40.6\u00b0(0.18), 41.6\u00b0(0.11), 50.4\u00b0(0.11), 56.4\u00b0(0.14), 57.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85775", "output": "5.25 6.78 7.40\n105 99 107\nK 0.325 0.686 0.267\nK 0.675 0.314 0.733\nCo 0.000 0.000 0.000\nH 0.950 0.021 0.311\nH 0.050 0.979 0.689\nSe 0.334 0.733 0.777\nSe 0.666 0.267 0.223\nO 0.920 0.265 0.100\nO 0.080 0.735 0.900\nO 0.377 0.182 0.031\nO 0.623 0.818 0.969\nO 0.668 0.112 0.361\nO 0.261 0.474 0.655\nO 0.081 0.978 0.240\nO 0.332 0.888 0.639\nO 0.739 0.526 0.345\nO 0.919 0.022 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErP.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.86), 31.9\u00b0(1.0), 45.8\u00b0(0.74), 54.3\u00b0(0.43), 56.9\u00b0(0.26), 66.7\u00b0(0.11), 75.9\u00b0(0.34), 84.7\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20095", "output": "3.96 3.96 3.96\n60 60 60\nEr 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiB2O5.\nThe XRD pattern shows main peaks at: 18.3\u00b0(1.0), 19.9\u00b0(0.33), 23.2\u00b0(0.2), 27.1\u00b0(0.41), 30.8\u00b0(0.37), 32.0\u00b0(0.37), 33.9\u00b0(0.27), 34.9\u00b0(0.11), 37.0\u00b0(0.21), 39.6\u00b0(0.15), 40.5\u00b0(0.31), 43.3\u00b0(0.17), 47.4\u00b0(0.18), 48.1\u00b0(0.21), 49.5\u00b0(0.09), 51.8\u00b0(0.17), 53.8\u00b0(0.08), 56.8\u00b0(0.08), 58.0\u00b0(0.12), 67.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50083", "output": "5.35 5.35 3.91\n83 96 67\nLi 0.592 0.592 0.500\nBi 0.025 0.025 0.000\nB 0.128 0.488 0.642\nB 0.488 0.128 0.358\nO 0.214 0.695 0.588\nO 0.491 0.931 0.162\nO 0.244 0.244 0.500\nO 0.931 0.491 0.838\nO 0.695 0.214 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSnAu.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.13), 24.4\u00b0(0.08), 31.2\u00b0(1.0), 37.9\u00b0(0.66), 44.4\u00b0(0.14), 45.3\u00b0(0.13), 49.9\u00b0(0.27), 60.6\u00b0(0.33), 64.4\u00b0(0.24), 68.5\u00b0(0.12), 81.1\u00b0(0.08), 86.0\u00b0(0.13), 89.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149235", "output": "4.74 4.74 8.00\n90 90 119\nPr 0.000 0.000 0.000\nPr 0.000 0.000 0.500\nSn 0.333 0.667 0.750\nSn 0.667 0.333 0.250\nAu 0.333 0.667 0.250\nAu 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2VCl6.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.24), 25.7\u00b0(0.51), 31.6\u00b0(1.0), 36.6\u00b0(0.82), 45.3\u00b0(0.18), 52.8\u00b0(0.48), 62.8\u00b0(0.35), 65.9\u00b0(0.16), 77.9\u00b0(0.07), 89.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155344", "output": "6.94 6.94 6.94\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nV 0.000 0.000 0.000\nCl 0.763 0.237 0.237\nCl 0.763 0.763 0.237\nCl 0.237 0.763 0.237\nCl 0.763 0.237 0.763\nCl 0.237 0.763 0.763\nCl 0.237 0.237 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnAs.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.1), 28.2\u00b0(1.0), 40.2\u00b0(0.84), 47.6\u00b0(0.06), 49.8\u00b0(0.28), 58.2\u00b0(0.15), 65.9\u00b0(0.4), 73.2\u00b0(0.29), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75493", "output": "4.48 4.48 4.48\n60 60 60\nLi 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb7Co6.\nThe XRD pattern shows main peaks at: 36.1\u00b0(0.83), 40.3\u00b0(0.47), 41.4\u00b0(0.23), 41.8\u00b0(1.0), 42.5\u00b0(0.11), 43.4\u00b0(0.44), 44.2\u00b0(0.14), 45.5\u00b0(0.37), 48.1\u00b0(0.17), 48.8\u00b0(0.19), 64.9\u00b0(0.15), 67.7\u00b0(0.16), 68.8\u00b0(0.21), 70.0\u00b0(0.23), 76.6\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153544", "output": "9.18 9.18 9.18\n31 31 31\nNb 0.000 0.000 0.000\nNb 0.166 0.166 0.166\nNb 0.834 0.834 0.834\nNb 0.346 0.346 0.346\nNb 0.654 0.654 0.654\nNb 0.450 0.450 0.450\nNb 0.550 0.550 0.550\nCo 0.092 0.580 0.092\nCo 0.092 0.092 0.580\nCo 0.580 0.092 0.092\nCo 0.908 0.420 0.908\nCo 0.420 0.908 0.908\nCo 0.908 0.908 0.420"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KFe4Si3O12.\nThe XRD pattern shows main peaks at: 8.9\u00b0(1.0), 24.9\u00b0(0.11), 26.8\u00b0(0.32), 28.5\u00b0(0.12), 31.3\u00b0(0.07), 34.8\u00b0(0.43), 36.0\u00b0(0.07), 37.6\u00b0(0.19), 42.3\u00b0(0.11), 54.9\u00b0(0.06), 55.7\u00b0(0.08), 61.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119177", "output": "5.23 5.26 10.10\n94 94 120\nK 0.502 0.512 0.008\nFe 0.990 0.986 0.498\nFe 0.657 0.345 0.496\nFe 0.381 0.661 0.510\nFe 0.091 0.766 0.778\nSi 0.770 0.105 0.783\nSi 0.900 0.242 0.229\nSi 0.234 0.912 0.228\nO 0.727 0.060 0.610\nO 0.011 0.689 0.587\nO 0.652 0.631 0.390\nO 0.352 0.321 0.588\nO 0.548 0.054 0.164\nO 0.053 0.063 0.166\nO 0.472 0.835 0.828\nO 0.814 0.422 0.841\nO 0.947 0.282 0.392\nO 0.057 0.086 0.842\nO 0.046 0.560 0.169\nO 0.295 0.967 0.392"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnRh2O4.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.3), 29.4\u00b0(0.18), 34.6\u00b0(1.0), 36.2\u00b0(0.27), 42.1\u00b0(0.24), 55.6\u00b0(0.33), 61.0\u00b0(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9703", "output": "6.08 6.08 6.08\n60 60 60\nZn 0.875 0.875 0.875\nZn 0.125 0.125 0.125\nRh 0.500 0.500 0.000\nRh 0.500 0.500 0.500\nRh -0.000 0.500 0.500\nRh 0.500 0.000 0.500\nO 0.739 0.739 0.739\nO 0.261 0.261 0.718\nO 0.261 0.718 0.261\nO 0.718 0.261 0.261\nO 0.739 0.282 0.739\nO 0.282 0.739 0.739\nO 0.261 0.261 0.261\nO 0.739 0.739 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaDyZn2.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.27), 35.5\u00b0(1.0), 41.9\u00b0(0.14), 51.0\u00b0(0.16), 63.7\u00b0(0.35), 75.1\u00b0(0.11), 85.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169643", "output": "5.06 5.06 5.06\n60 60 60\nCa 0.250 0.250 0.250\nDy 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAlCo4.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.22), 22.3\u00b0(0.27), 30.6\u00b0(0.79), 36.2\u00b0(0.58), 41.9\u00b0(0.24), 42.3\u00b0(0.31), 42.9\u00b0(1.0), 43.2\u00b0(0.84), 45.5\u00b0(0.44), 59.5\u00b0(0.27), 61.8\u00b0(0.21), 63.8\u00b0(0.17), 65.5\u00b0(0.09), 69.6\u00b0(0.16), 70.2\u00b0(0.21), 76.9\u00b0(0.15), 77.6\u00b0(0.09), 82.3\u00b0(0.18), 83.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109686", "output": "4.96 4.96 3.99\n90 90 120\nTb 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nCo 0.682 0.318 0.000\nCo 0.318 0.682 0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAs2Ir2.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.1), 26.4\u00b0(0.08), 27.2\u00b0(0.13), 29.4\u00b0(0.08), 30.7\u00b0(0.31), 33.8\u00b0(0.63), 34.4\u00b0(1.0), 42.0\u00b0(0.77), 46.7\u00b0(0.37), 49.8\u00b0(0.22), 50.3\u00b0(0.06), 55.0\u00b0(0.3), 60.9\u00b0(0.25), 63.1\u00b0(0.05), 67.2\u00b0(0.18), 69.8\u00b0(0.06), 71.9\u00b0(0.23), 80.1\u00b0(0.16), 82.5\u00b0(0.05), 86.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151511", "output": "4.30 4.30 10.11\n90 90 90\nCe 0.250 0.250 0.751\nCe 0.750 0.750 0.249\nAs 0.750 0.250 0.000\nAs 0.250 0.750 0.000\nAs 0.250 0.250 0.361\nAs 0.750 0.750 0.639\nIr 0.750 0.250 0.500\nIr 0.250 0.750 0.500\nIr 0.250 0.250 0.122\nIr 0.750 0.750 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuC.\nThe XRD pattern shows main peaks at: 36.0\u00b0(1.0), 41.8\u00b0(0.7), 60.7\u00b0(0.42), 72.6\u00b0(0.4), 76.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36401", "output": "3.05 3.05 3.05\n60 60 60\nRu 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBiPd2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.29), 37.7\u00b0(1.0), 44.5\u00b0(0.16), 54.3\u00b0(0.17), 59.7\u00b0(0.07), 68.0\u00b0(0.37), 72.8\u00b0(0.05), 80.4\u00b0(0.11), 85.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39169", "output": "4.78 4.78 4.78\n60 60 60\nSc 0.750 0.750 0.750\nBi 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTl3Se2S2.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.82), 28.1\u00b0(0.19), 31.2\u00b0(0.27), 32.2\u00b0(1.0), 33.5\u00b0(0.3), 38.8\u00b0(0.25), 40.8\u00b0(0.16), 46.4\u00b0(0.14), 48.8\u00b0(0.08), 50.7\u00b0(0.17), 52.2\u00b0(0.25), 53.8\u00b0(0.1), 56.2\u00b0(0.14), 58.1\u00b0(0.07), 59.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108734", "output": "7.84 6.96 6.65\n70 56 52\nTa 0.011 -0.011 -0.011\nTl 0.463 0.037 0.037\nTl 0.963 0.537 0.537\nTl 0.518 0.482 0.482\nSe 0.006 0.641 -0.006\nSe 0.359 -0.006 0.641\nS 0.011 -0.011 0.332\nS 0.668 0.332 -0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSiPt2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.34), 31.0\u00b0(1.0), 33.2\u00b0(0.12), 37.3\u00b0(0.88), 41.0\u00b0(0.16), 42.8\u00b0(0.89), 50.8\u00b0(0.26), 53.7\u00b0(0.32), 56.6\u00b0(0.07), 63.3\u00b0(0.26), 64.7\u00b0(0.26), 71.0\u00b0(0.43), 75.9\u00b0(0.15), 77.1\u00b0(0.11), 79.4\u00b0(0.1), 81.9\u00b0(0.06), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184892", "output": "3.41 3.41 5.39\n90 90 90\nTi 0.500 0.500 0.600\nSi 0.000 -0.000 0.925\nPt 0.000 -0.000 0.406\nPt 0.500 0.500 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaCu2Se4.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 45.7\u00b0(0.46), 53.8\u00b0(0.29), 54.3\u00b0(0.14), 66.1\u00b0(0.08), 73.4\u00b0(0.12), 84.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109797", "output": "6.87 6.87 6.87\n131 131 71\nAl 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nSe 0.624 0.628 0.499\nSe 0.129 0.125 0.501\nSe 0.875 0.376 0.004\nSe 0.372 0.871 0.996"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4SnO4.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.1), 17.0\u00b0(0.64), 19.0\u00b0(0.88), 19.4\u00b0(0.48), 21.1\u00b0(0.29), 22.5\u00b0(0.47), 24.1\u00b0(0.4), 27.4\u00b0(0.21), 31.0\u00b0(0.11), 31.4\u00b0(0.2), 32.5\u00b0(1.0), 34.8\u00b0(0.15), 35.6\u00b0(0.14), 36.8\u00b0(0.45), 37.6\u00b0(0.5), 38.4\u00b0(0.45), 40.6\u00b0(0.15), 53.8\u00b0(0.22), 54.4\u00b0(0.36), 55.2\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10534", "output": "5.90 5.91 8.89\n82 71 68\nNa 0.254 0.244 0.007\nNa 0.746 0.756 0.993\nNa 0.020 0.264 0.435\nNa 0.980 0.736 0.565\nNa 0.438 0.249 0.596\nNa 0.562 0.751 0.404\nNa 0.113 0.721 0.197\nNa 0.887 0.279 0.803\nSn 0.660 0.278 0.235\nSn 0.340 0.722 0.765\nO 0.123 0.516 0.805\nO 0.877 0.484 0.195\nO 0.799 0.013 0.380\nO 0.201 0.987 0.620\nO 0.321 0.481 0.373\nO 0.679 0.519 0.627\nO 0.351 0.841 0.959\nO 0.649 0.159 0.041"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Cr2Ni2O8.\nThe XRD pattern shows main peaks at: 18.9\u00b0(1.0), 36.6\u00b0(0.3), 38.3\u00b0(0.13), 44.4\u00b0(0.56), 64.2\u00b0(0.16), 64.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42234", "output": "5.74 5.75 5.80\n60 60 59\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nLi 0.500 0.500 0.500\nCr 0.500 0.500 0.000\nCr 0.000 0.000 0.000\nNi 0.500 0.000 0.500\nNi 0.500 0.000 -0.000\nO 0.712 0.766 0.765\nO 0.732 0.236 0.780\nO 0.256 0.219 0.774\nO 0.752 0.248 0.233\nO 0.248 0.752 0.767\nO 0.744 0.781 0.226\nO 0.268 0.764 0.220\nO 0.288 0.234 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V5Cr5Ge6.\nThe XRD pattern shows main peaks at: 30.0\u00b0(0.16), 37.5\u00b0(0.24), 38.2\u00b0(0.09), 39.2\u00b0(0.28), 40.6\u00b0(0.12), 42.3\u00b0(0.77), 42.9\u00b0(0.68), 43.9\u00b0(1.0), 46.7\u00b0(0.38), 55.9\u00b0(0.24), 56.5\u00b0(0.18), 80.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133396", "output": "4.79 7.09 7.08\n96 109 70\nV 0.268 0.308 0.845\nV 0.765 0.158 0.689\nV 0.236 0.842 0.314\nV 0.251 0.501 0.501\nV 0.750 0.501 0.501\nCr 0.420 0.844 0.684\nCr 0.574 0.159 0.306\nCr 0.925 0.308 0.157\nCr 0.075 0.692 0.842\nCr 0.737 0.688 0.161\nGe 0.253 0.996 0.000\nGe 0.751 0.996 0.000\nGe 0.332 0.501 0.165\nGe 0.667 0.504 0.838\nGe 0.832 0.835 0.499\nGe 0.165 0.168 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTeBr3.\nThe XRD pattern shows main peaks at: 13.4\u00b0(0.93), 14.2\u00b0(1.0), 22.0\u00b0(0.32), 27.0\u00b0(0.25), 28.6\u00b0(0.83), 29.8\u00b0(0.85), 30.9\u00b0(0.48), 31.4\u00b0(0.27), 32.5\u00b0(0.32), 33.1\u00b0(0.77), 34.5\u00b0(0.9), 36.9\u00b0(0.28), 38.4\u00b0(0.36), 40.1\u00b0(0.24), 41.1\u00b0(0.28), 41.6\u00b0(0.24), 42.0\u00b0(0.32), 44.6\u00b0(0.28), 45.6\u00b0(0.21), 47.2\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91343", "output": "6.67 7.18 12.70\n90 97 90\nNb 0.931 0.352 0.853\nNb 0.069 0.352 0.647\nNb 0.069 0.648 0.147\nNb 0.931 0.648 0.353\nTe 0.190 0.064 0.805\nTe 0.810 0.936 0.195\nTe 0.190 0.936 0.305\nTe 0.810 0.064 0.695\nBr 0.745 0.452 0.196\nBr 0.255 0.452 0.304\nBr 0.153 0.320 0.046\nBr 0.638 0.788 0.439\nBr 0.362 0.788 0.061\nBr 0.362 0.212 0.561\nBr 0.638 0.212 0.939\nBr 0.153 0.680 0.546\nBr 0.847 0.680 0.954\nBr 0.847 0.320 0.454\nBr 0.745 0.548 0.696\nBr 0.255 0.548 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS.\nThe XRD pattern shows main peaks at: 26.6\u00b0(0.16), 31.1\u00b0(0.54), 33.9\u00b0(0.11), 41.4\u00b0(1.0), 54.7\u00b0(0.1), 55.4\u00b0(0.28), 62.5\u00b0(0.09), 64.3\u00b0(0.14), 64.9\u00b0(0.07), 71.4\u00b0(0.18), 81.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18923", "output": "3.32 3.32 6.71\n90 90 120\nNb 0.000 0.000 0.500\nNb 0.000 0.000 0.000\nS 0.667 0.333 0.750\nS 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGa4Fe.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.31), 29.3\u00b0(0.37), 32.5\u00b0(0.13), 38.8\u00b0(0.11), 41.9\u00b0(0.59), 44.4\u00b0(1.0), 47.2\u00b0(0.06), 54.1\u00b0(0.13), 58.5\u00b0(0.06), 60.8\u00b0(0.2), 68.1\u00b0(0.06), 68.9\u00b0(0.06), 70.7\u00b0(0.06), 78.3\u00b0(0.37), 83.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183837", "output": "4.31 4.31 5.50\n90 90 90\nTi 0.000 -0.000 0.000\nGa 0.500 0.000 0.734\nGa 0.000 0.500 0.734\nGa 0.500 -0.000 0.266\nGa -0.000 0.500 0.266\nFe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Mn2O3.\nThe XRD pattern shows main peaks at: 17.5\u00b0(1.0), 25.6\u00b0(0.53), 27.3\u00b0(0.54), 35.6\u00b0(0.38), 37.4\u00b0(0.06), 39.6\u00b0(0.18), 40.3\u00b0(0.47), 42.7\u00b0(0.6), 44.6\u00b0(0.31), 49.9\u00b0(0.22), 50.6\u00b0(0.07), 51.9\u00b0(0.27), 52.6\u00b0(0.09), 54.3\u00b0(0.07), 55.3\u00b0(0.07), 59.1\u00b0(0.2), 67.3\u00b0(0.13), 67.7\u00b0(0.16), 74.0\u00b0(0.11), 80.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146263", "output": "5.05 5.62 4.78\n90 90 64\nLi 0.765 0.095 0.680\nLi 0.265 0.095 0.820\nLi 0.735 0.905 0.180\nLi 0.235 0.905 0.320\nMn 0.262 0.611 0.869\nMn 0.762 0.611 0.631\nMn 0.238 0.389 0.369\nMn 0.738 0.389 0.131\nO 0.500 -0.000 0.500\nO 0.000 -0.000 -0.000\nO 0.438 0.280 0.032\nO 0.062 0.720 0.532\nO 0.938 0.280 0.468\nO 0.562 0.720 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2In.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.63), 27.9\u00b0(1.0), 37.5\u00b0(0.34), 38.7\u00b0(0.54), 42.1\u00b0(0.33), 54.1\u00b0(0.22), 55.1\u00b0(0.14), 57.6\u00b0(0.13), 61.8\u00b0(0.19), 68.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190622", "output": "5.35 5.35 5.35\n143 143 53\nLi 0.171 0.171 0.000\nLi 0.829 0.829 -0.000\nIn 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAl.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.25), 22.0\u00b0(0.39), 22.5\u00b0(0.13), 23.6\u00b0(0.19), 27.3\u00b0(0.4), 32.2\u00b0(0.49), 32.6\u00b0(1.0), 34.8\u00b0(0.1), 35.9\u00b0(0.96), 36.8\u00b0(0.13), 39.4\u00b0(0.34), 48.6\u00b0(0.1), 51.3\u00b0(0.09), 54.1\u00b0(0.16), 56.1\u00b0(0.11), 57.8\u00b0(0.22), 59.8\u00b0(0.23), 60.7\u00b0(0.1), 61.9\u00b0(0.16), 73.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154313", "output": "5.55 5.79 11.30\n90 90 90\nEr 0.250 0.840 0.983\nEr 0.750 0.160 0.017\nEr 0.250 0.160 0.483\nEr 0.750 0.840 0.517\nEr 0.250 0.603 0.669\nEr 0.750 0.397 0.331\nEr 0.250 0.397 0.169\nEr 0.750 0.603 0.831\nAl 0.000 0.070 0.750\nAl 0.500 0.930 0.250\nAl 0.000 0.930 0.250\nAl 0.500 0.070 0.750\nAl 0.250 0.342 0.903\nAl 0.750 0.658 0.097\nAl 0.250 0.658 0.403\nAl 0.750 0.342 0.597"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAg.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.37), 35.3\u00b0(1.0), 45.6\u00b0(0.11), 47.8\u00b0(0.3), 53.8\u00b0(0.12), 55.8\u00b0(0.05), 60.8\u00b0(0.22), 68.1\u00b0(0.18), 77.5\u00b0(0.11), 80.8\u00b0(0.2), 89.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126619", "output": "3.81 3.81 3.98\n90 90 120\nTm 0.333 0.667 0.750\nAg 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgHgSI.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.21), 20.7\u00b0(0.28), 23.0\u00b0(0.45), 23.7\u00b0(0.31), 24.2\u00b0(0.16), 25.3\u00b0(0.23), 28.2\u00b0(0.21), 29.4\u00b0(1.0), 31.2\u00b0(0.29), 32.6\u00b0(0.32), 33.5\u00b0(0.45), 34.1\u00b0(0.19), 34.6\u00b0(0.18), 36.5\u00b0(0.2), 40.3\u00b0(0.29), 40.9\u00b0(0.18), 44.6\u00b0(0.22), 49.6\u00b0(0.19), 53.5\u00b0(0.17), 54.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12500", "output": "7.17 7.72 8.57\n90 90 90\nAg 0.110 0.175 0.394\nAg 0.610 0.325 0.606\nAg 0.390 0.825 0.894\nAg 0.890 0.675 0.106\nHg 0.247 0.274 0.982\nHg 0.253 0.726 0.482\nHg 0.753 0.774 0.518\nHg 0.747 0.226 0.018\nS -0.000 0.362 0.155\nS 0.500 0.638 0.655\nS 0.000 0.862 0.345\nS 0.500 0.138 0.845\nI -0.009 0.882 0.853\nI 0.491 0.618 0.147\nI 0.509 0.118 0.353\nI 0.009 0.382 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb5SbAu2.\nThe XRD pattern shows main peaks at: 20.6\u00b0(0.11), 27.5\u00b0(1.0), 31.1\u00b0(0.35), 31.9\u00b0(0.22), 34.4\u00b0(0.09), 37.7\u00b0(0.44), 38.6\u00b0(0.5), 45.9\u00b0(0.26), 50.3\u00b0(0.22), 62.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86806", "output": "7.38 7.38 10.09\n111 111 90\nTb 0.997 0.497 0.667\nTb 0.003 0.503 0.333\nTb 0.503 0.329 0.333\nTb 0.829 0.003 0.333\nTb 0.497 0.671 0.667\nTb 0.671 0.171 0.667\nTb 0.171 0.997 0.667\nTb 0.000 0.000 0.000\nTb 0.500 0.500 0.000\nTb 0.329 0.829 0.333\nSb 0.750 0.750 0.500\nSb 0.250 0.250 0.500\nAu 0.128 0.628 0.000\nAu 0.372 0.128 0.000\nAu 0.628 0.872 -0.000\nAu 0.872 0.372 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4IrPb.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.38), 30.9\u00b0(1.0), 32.3\u00b0(0.28), 46.4\u00b0(0.16), 49.4\u00b0(0.33), 54.1\u00b0(0.28), 61.1\u00b0(0.08), 63.6\u00b0(0.13), 64.4\u00b0(0.11), 73.9\u00b0(0.09), 76.2\u00b0(0.23), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66160", "output": "6.78 6.78 6.78\n60 60 60\nBa 0.127 0.624 0.624\nBa 0.624 0.624 0.624\nBa 0.624 0.127 0.624\nBa 0.624 0.624 0.127\nIr 0.250 0.250 0.250\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbAlPt.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.34), 27.2\u00b0(0.44), 27.6\u00b0(0.12), 33.6\u00b0(0.51), 35.0\u00b0(1.0), 36.5\u00b0(0.14), 39.9\u00b0(0.12), 40.5\u00b0(0.17), 42.5\u00b0(0.25), 43.1\u00b0(0.32), 44.7\u00b0(0.22), 46.0\u00b0(0.1), 50.9\u00b0(0.11), 52.0\u00b0(0.12), 52.9\u00b0(0.09), 56.4\u00b0(0.11), 63.8\u00b0(0.15), 68.9\u00b0(0.12), 69.4\u00b0(0.09), 73.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151247", "output": "4.20 7.08 7.88\n90 90 90\nYb 0.250 0.030 0.327\nYb 0.750 0.470 0.827\nYb 0.750 0.970 0.673\nYb 0.250 0.530 0.173\nAl 0.250 0.139 0.938\nAl 0.750 0.361 0.438\nAl 0.750 0.861 0.062\nAl 0.250 0.639 0.562\nPt 0.250 0.279 0.624\nPt 0.750 0.221 0.124\nPt 0.750 0.721 0.376\nPt 0.250 0.779 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnI2O6.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.06), 25.8\u00b0(1.0), 30.5\u00b0(0.09), 32.4\u00b0(0.28), 35.8\u00b0(0.08), 42.1\u00b0(0.13), 49.0\u00b0(0.26), 53.9\u00b0(0.1), 58.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12519", "output": "5.53 5.02 9.49\n90 90 90\nZn 0.233 0.925 0.745\nZn 0.767 0.425 0.255\nI 0.262 0.483 0.068\nI 0.738 0.983 0.932\nI 0.266 -0.005 0.400\nI 0.734 0.495 0.600\nO 0.463 0.649 0.199\nO 0.537 0.149 0.801\nO 0.347 0.701 0.920\nO 0.653 0.201 0.080\nO 0.094 0.201 0.273\nO 0.855 0.637 0.435\nO 0.145 0.137 0.565\nO 0.016 0.162 0.880\nO 0.554 0.183 0.398\nO 0.446 0.683 0.602\nO 0.906 0.701 0.727\nO 0.984 0.662 0.120"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMoO2.\nThe XRD pattern shows main peaks at: 33.7\u00b0(1.0), 38.4\u00b0(0.31), 39.5\u00b0(0.64), 48.0\u00b0(0.11), 56.2\u00b0(0.34), 57.0\u00b0(0.19), 66.5\u00b0(0.11), 67.9\u00b0(0.27), 70.9\u00b0(0.17), 85.0\u00b0(0.06), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184296", "output": "3.23 3.23 4.69\n90 90 90\nY 0.500 0.500 0.535\nMo 0.000 0.000 0.973\nO 0.000 0.000 0.459\nO 0.500 0.500 0.043"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaInP2.\nThe XRD pattern shows main peaks at: 11.8\u00b0(1.0), 14.7\u00b0(0.95), 22.3\u00b0(0.34), 23.8\u00b0(0.07), 29.5\u00b0(0.9), 30.6\u00b0(0.58), 35.2\u00b0(0.1), 36.2\u00b0(0.85), 38.4\u00b0(0.69), 55.3\u00b0(0.12), 55.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12390", "output": "6.64 6.60 8.83\n111 112 90\nK 0.823 0.061 0.646\nK 0.177 0.939 0.354\nK 0.677 0.415 0.354\nK 0.323 0.585 0.646\nNa 0.750 0.000 -0.000\nNa 0.250 0.000 -0.000\nIn 0.250 0.500 -0.000\nIn 0.750 0.500 -0.000\nP 0.601 0.820 0.202\nP 0.399 0.180 0.798\nP 0.899 0.617 0.798\nP 0.101 0.383 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeSe2.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.12), 26.6\u00b0(0.4), 29.0\u00b0(0.55), 33.8\u00b0(0.2), 39.4\u00b0(1.0), 45.1\u00b0(0.1), 52.5\u00b0(0.21), 58.6\u00b0(0.29), 59.8\u00b0(0.09), 61.1\u00b0(0.26), 63.9\u00b0(0.07), 77.4\u00b0(0.06), 83.9\u00b0(0.11), 84.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71828", "output": "6.63 6.63 6.63\n149 149 43\nTi 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nSe 0.000 0.000 0.000\nSe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HfN2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(1.0), 31.8\u00b0(0.51), 33.1\u00b0(0.14), 36.0\u00b0(0.97), 46.6\u00b0(0.49), 50.6\u00b0(0.05), 56.7\u00b0(0.18), 59.4\u00b0(0.2), 61.0\u00b0(0.22), 67.2\u00b0(0.12), 69.0\u00b0(0.15), 76.3\u00b0(0.12), 78.4\u00b0(0.1), 79.4\u00b0(0.09), 88.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92603", "output": "3.25 3.25 5.42\n90 90 120\nLi 0.667 0.333 0.384\nLi 0.333 0.667 0.616\nHf 0.000 0.000 0.000\nN 0.667 0.333 0.777\nN 0.333 0.667 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO2.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 30.3\u00b0(0.35), 31.5\u00b0(0.65), 32.7\u00b0(0.25), 35.6\u00b0(0.09), 37.0\u00b0(0.07), 46.0\u00b0(0.38), 48.5\u00b0(0.4), 50.2\u00b0(0.15), 52.2\u00b0(0.11), 53.6\u00b0(0.13), 56.9\u00b0(0.14), 58.5\u00b0(0.17), 59.5\u00b0(0.07), 63.0\u00b0(0.07), 65.8\u00b0(0.07), 73.1\u00b0(0.07), 75.4\u00b0(0.08), 77.3\u00b0(0.07), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50918", "output": "3.50 4.86 5.48\n90 90 90\nY 0.000 0.721 0.984\nY 0.500 0.279 0.484\nH 0.500 0.187 0.962\nH 0.000 0.813 0.462\nO 0.500 0.017 0.854\nO 0.000 0.519 0.622\nO 0.000 0.983 0.354\nO 0.500 0.481 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAl3.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.37), 24.6\u00b0(0.95), 32.0\u00b0(0.25), 37.9\u00b0(1.0), 40.4\u00b0(0.18), 45.9\u00b0(0.28), 50.5\u00b0(0.14), 52.4\u00b0(0.13), 52.8\u00b0(0.25), 62.7\u00b0(0.2), 66.9\u00b0(0.08), 71.8\u00b0(0.15), 79.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14981", "output": "3.95 3.95 5.27\n112 112 90\nHf 0.000 0.000 0.000\nAl 0.500 0.500 -0.000\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPtO3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.27), 31.3\u00b0(1.0), 44.9\u00b0(0.31), 50.6\u00b0(0.11), 55.8\u00b0(0.44), 65.4\u00b0(0.19), 69.9\u00b0(0.05), 74.3\u00b0(0.19), 82.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106606", "output": "4.04 4.04 4.04\n90 90 90\nSr 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiWO2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(1.0), 32.9\u00b0(0.14), 37.8\u00b0(0.38), 39.0\u00b0(0.28), 43.6\u00b0(0.38), 46.9\u00b0(0.22), 50.3\u00b0(0.06), 54.8\u00b0(0.13), 59.4\u00b0(0.14), 67.4\u00b0(0.1), 69.8\u00b0(0.13), 83.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79812", "output": "5.67 5.67 5.67\n28 28 28\nLi 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.245 0.245 0.245\nO 0.755 0.755 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2O.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.57), 10.1\u00b0(1.0), 13.1\u00b0(0.83), 14.2\u00b0(0.47), 16.5\u00b0(0.43), 19.7\u00b0(0.09), 20.2\u00b0(0.2), 21.9\u00b0(0.24), 22.6\u00b0(0.3), 24.1\u00b0(0.33), 28.3\u00b0(0.08), 28.7\u00b0(0.08), 29.9\u00b0(0.09), 30.5\u00b0(0.06), 31.7\u00b0(0.07), 32.2\u00b0(0.1), 33.3\u00b0(0.14), 36.8\u00b0(0.07), 37.8\u00b0(0.09), 43.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118619", "output": "8.80 8.80 10.53\n90 90 90\nLi 0.000 0.000 0.154\nLi 0.000 0.000 0.846\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2NiO6.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.41), 21.7\u00b0(0.79), 24.6\u00b0(0.57), 33.7\u00b0(1.0), 36.3\u00b0(0.66), 39.2\u00b0(0.11), 41.6\u00b0(0.58), 50.3\u00b0(0.34), 55.0\u00b0(0.47), 63.6\u00b0(0.27), 65.3\u00b0(0.36), 73.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90528", "output": "5.35 5.35 5.36\n54 55 55\nV -0.010 0.989 0.989\nV 0.486 0.486 0.484\nNi 0.696 0.696 0.696\nO 0.124 0.754 0.406\nO 0.406 0.124 0.754\nO 0.754 0.407 0.123\nO 0.271 0.651 0.873\nO 0.651 0.872 0.273\nO 0.873 0.272 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnGeO3.\nThe XRD pattern shows main peaks at: 32.9\u00b0(1.0), 40.5\u00b0(0.11), 47.1\u00b0(0.34), 58.7\u00b0(0.4), 68.9\u00b0(0.22), 78.4\u00b0(0.19), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136725", "output": "3.86 3.86 3.86\n90 90 90\nSn 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoGeO4.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.99), 22.0\u00b0(1.0), 27.7\u00b0(0.28), 31.9\u00b0(0.43), 33.4\u00b0(0.25), 35.2\u00b0(0.41), 36.6\u00b0(0.37), 37.9\u00b0(0.22), 40.3\u00b0(0.1), 41.5\u00b0(0.16), 44.7\u00b0(0.09), 48.3\u00b0(0.13), 49.3\u00b0(0.07), 51.3\u00b0(0.1), 55.9\u00b0(0.2), 58.7\u00b0(0.25), 63.8\u00b0(0.13), 64.2\u00b0(0.13), 64.9\u00b0(0.11), 70.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48187", "output": "5.10 5.37 8.35\n90 128 90\nLi 0.503 0.834 0.003\nLi 0.503 0.166 0.503\nCo 0.996 0.164 0.999\nCo 0.996 0.836 0.499\nGe 0.750 0.671 0.753\nGe 0.750 0.329 0.253\nO 0.393 0.727 0.743\nO 0.089 0.164 0.471\nO 0.833 0.651 0.263\nO 0.671 0.177 0.037\nO 0.393 0.273 0.243\nO 0.089 0.836 0.971\nO 0.833 0.349 0.763\nO 0.671 0.823 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Mg.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.22), 25.5\u00b0(0.3), 26.1\u00b0(0.1), 31.6\u00b0(1.0), 35.1\u00b0(0.39), 39.6\u00b0(0.12), 44.3\u00b0(0.1), 50.5\u00b0(0.14), 53.4\u00b0(0.08), 54.0\u00b0(0.22), 60.8\u00b0(0.3), 66.1\u00b0(0.11), 67.0\u00b0(0.1), 82.9\u00b0(0.06), 84.9\u00b0(0.06), 88.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37373", "output": "3.61 3.61 7.28\n104 104 89\nSm 0.089 0.089 0.011\nSm 0.411 0.411 0.655\nMg 0.750 0.750 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiF3.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 32.2\u00b0(0.12), 46.1\u00b0(0.29), 52.0\u00b0(0.3), 67.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79250", "output": "3.94 3.94 3.94\n89 89 89\nTi 0.000 0.000 0.000\nF 0.000 0.500 0.000\nF 0.000 -0.000 0.500\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAlNi.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.14), 23.1\u00b0(0.28), 25.5\u00b0(0.37), 29.5\u00b0(0.33), 34.7\u00b0(0.95), 37.8\u00b0(1.0), 39.4\u00b0(0.32), 45.0\u00b0(0.18), 46.2\u00b0(0.18), 47.2\u00b0(0.2), 54.7\u00b0(0.25), 56.6\u00b0(0.11), 60.2\u00b0(0.37), 63.1\u00b0(0.17), 67.2\u00b0(0.1), 72.4\u00b0(0.19), 75.1\u00b0(0.21), 79.5\u00b0(0.06), 81.4\u00b0(0.1), 83.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15132", "output": "6.98 6.98 3.85\n90 90 120\nDy 0.417 0.417 0.500\nDy 0.583 0.000 0.500\nDy 0.000 0.583 0.500\nAl 0.236 -0.000 0.000\nAl -0.000 0.236 0.000\nAl 0.764 0.764 0.000\nNi 0.333 0.667 0.000\nNi 0.667 0.333 0.000\nNi 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNbTc2.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.07), 39.6\u00b0(1.0), 57.2\u00b0(0.18), 71.8\u00b0(0.35), 85.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191462", "output": "4.56 4.56 4.56\n60 60 60\nNb -0.000 0.000 -0.000\nHf 0.500 0.500 0.500\nTc 0.250 0.250 0.250\nTc 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2CuGe.\nThe XRD pattern shows main peaks at: 43.2\u00b0(1.0), 62.7\u00b0(0.14), 79.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79583", "output": "4.19 4.19 4.19\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.750 0.750 0.750\nCu 0.500 0.500 0.500\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh2O3.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.42), 32.6\u00b0(0.84), 34.6\u00b0(1.0), 38.8\u00b0(0.11), 48.3\u00b0(0.33), 53.0\u00b0(0.61), 60.7\u00b0(0.31), 62.0\u00b0(0.28), 70.9\u00b0(0.15), 73.0\u00b0(0.11), 75.6\u00b0(0.07), 81.3\u00b0(0.09), 82.3\u00b0(0.11), 85.9\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150567", "output": "5.52 5.52 5.52\n55 55 55\nRh 0.650 0.650 0.650\nRh 0.850 0.850 0.850\nRh 0.350 0.350 0.350\nRh 0.150 0.150 0.150\nO 0.450 0.750 0.050\nO 0.750 0.050 0.450\nO 0.050 0.450 0.750\nO 0.550 0.250 0.950\nO 0.250 0.950 0.550\nO 0.950 0.550 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta7S12.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.15), 14.2\u00b0(1.0), 28.7\u00b0(0.17), 31.1\u00b0(0.75), 33.3\u00b0(0.3), 35.4\u00b0(0.23), 36.6\u00b0(0.11), 39.5\u00b0(0.39), 41.1\u00b0(0.35), 44.5\u00b0(0.27), 46.4\u00b0(0.17), 55.2\u00b0(0.32), 64.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166372", "output": "5.77 5.77 12.60\n85 94 60\nTa 0.915 0.085 0.746\nTa 0.583 0.751 0.748\nTa 0.249 0.417 0.748\nTa 0.751 0.583 0.252\nTa 0.417 0.249 0.252\nTa 0.085 0.915 0.254\nTa -0.000 -0.000 -0.000\nS 0.706 0.294 0.123\nS 0.376 0.959 0.123\nS 0.041 0.624 0.123\nS 0.959 0.376 0.877\nS 0.624 0.041 0.877\nS 0.294 0.706 0.877\nS 0.792 0.208 0.378\nS 0.461 0.874 0.378\nS 0.126 0.539 0.378\nS 0.874 0.461 0.622\nS 0.539 0.126 0.622\nS 0.208 0.792 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2Te3.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.09), 27.7\u00b0(0.84), 28.3\u00b0(0.98), 28.9\u00b0(1.0), 34.1\u00b0(0.33), 35.6\u00b0(0.4), 37.1\u00b0(0.4), 41.9\u00b0(0.35), 44.1\u00b0(0.29), 45.3\u00b0(0.16), 46.2\u00b0(0.32), 48.6\u00b0(0.2), 51.0\u00b0(0.34), 57.2\u00b0(0.26), 61.3\u00b0(0.07), 62.3\u00b0(0.07), 63.4\u00b0(0.11), 66.1\u00b0(0.15), 68.7\u00b0(0.08), 73.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150574", "output": "8.09 8.09 10.05\n84 84 30\nSb 0.980 0.980 0.785\nSb 0.020 0.020 0.215\nSb 0.233 0.233 0.811\nSb 0.767 0.767 0.189\nTe 0.829 0.829 0.636\nTe 0.171 0.171 0.364\nTe 0.427 0.427 0.367\nTe 0.573 0.573 0.633\nTe 0.365 0.365 -0.004\nTe 0.635 0.635 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVO4.\nThe XRD pattern shows main peaks at: 27.3\u00b0(1.0), 36.5\u00b0(0.76), 39.1\u00b0(0.12), 41.5\u00b0(0.24), 44.0\u00b0(0.06), 54.4\u00b0(0.55), 54.6\u00b0(0.53), 56.2\u00b0(0.16), 56.7\u00b0(0.16), 63.9\u00b0(0.18), 69.1\u00b0(0.36), 70.8\u00b0(0.16), 83.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52735", "output": "2.92 4.61 4.61\n90 90 90\nTi 0.500 0.500 0.500\nV 0.000 0.000 0.000\nO 0.000 0.301 0.301\nO 0.500 0.806 0.194\nO 0.500 0.194 0.806\nO 0.000 0.699 0.699"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGe3Rh.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.15), 32.5\u00b0(1.0), 34.7\u00b0(0.05), 39.2\u00b0(0.5), 44.8\u00b0(0.12), 48.2\u00b0(0.14), 51.8\u00b0(0.24), 53.3\u00b0(0.06), 56.6\u00b0(0.15), 60.8\u00b0(0.11), 63.8\u00b0(0.12), 66.8\u00b0(0.18), 84.3\u00b0(0.05), 86.3\u00b0(0.06), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92708", "output": "4.60 4.60 6.11\n112 112 90\nBa 0.591 0.591 0.183\nGe 0.999 0.999 0.998\nGe 0.843 0.343 0.685\nGe 0.343 0.843 0.685\nRh 0.241 0.241 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Au3.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.88), 18.1\u00b0(0.13), 19.6\u00b0(0.12), 29.4\u00b0(0.61), 30.2\u00b0(0.25), 31.2\u00b0(0.26), 34.3\u00b0(0.34), 35.6\u00b0(0.45), 36.6\u00b0(0.16), 38.0\u00b0(1.0), 39.7\u00b0(0.25), 45.4\u00b0(0.31), 50.3\u00b0(0.23), 52.5\u00b0(0.11), 58.1\u00b0(0.44), 65.0\u00b0(0.12), 65.5\u00b0(0.22), 67.4\u00b0(0.07), 78.6\u00b0(0.1), 81.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93270", "output": "5.04 5.56 6.44\n115 113 90\nRb 0.803 0.303 0.606\nRb 0.197 0.697 0.394\nAu 0.500 0.253 -0.000\nAu 0.500 0.747 0.000\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTiGe.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.12), 24.3\u00b0(0.14), 30.6\u00b0(0.64), 31.5\u00b0(1.0), 32.7\u00b0(0.55), 34.4\u00b0(0.18), 38.4\u00b0(0.69), 40.9\u00b0(0.24), 43.8\u00b0(0.58), 51.7\u00b0(0.17), 54.9\u00b0(0.44), 56.8\u00b0(0.19), 61.4\u00b0(0.13), 63.6\u00b0(0.35), 70.0\u00b0(0.14), 72.2\u00b0(0.12), 73.4\u00b0(0.1), 76.8\u00b0(0.16), 80.3\u00b0(0.22), 88.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18197", "output": "4.14 4.14 7.83\n90 90 90\nNd 0.500 0.000 0.348\nNd 0.000 0.500 0.652\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.000\nGe 0.000 0.500 0.226\nGe 0.500 0.000 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtSe2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.94), 18.3\u00b0(0.72), 24.2\u00b0(0.07), 30.3\u00b0(0.44), 32.4\u00b0(0.51), 35.3\u00b0(1.0), 37.2\u00b0(0.23), 44.4\u00b0(0.3), 48.1\u00b0(0.41), 49.7\u00b0(0.11), 51.8\u00b0(0.11), 57.1\u00b0(0.06), 59.2\u00b0(0.29), 62.2\u00b0(0.1), 63.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2838", "output": "3.79 6.36 6.36\n70 72 72\nK 0.200 0.300 0.300\nK 0.800 0.700 0.700\nPt 0.000 0.000 0.000\nSe 0.500 0.775 0.225\nSe 0.500 0.225 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaPdI4.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.1), 25.6\u00b0(1.0), 26.8\u00b0(0.09), 29.6\u00b0(0.13), 34.0\u00b0(0.11), 42.5\u00b0(0.47), 50.2\u00b0(0.29), 61.4\u00b0(0.06), 68.0\u00b0(0.12), 77.6\u00b0(0.13), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116107", "output": "7.35 7.35 7.35\n131 131 70\nGa 0.250 0.750 0.500\nPd 0.500 0.500 -0.000\nI 0.643 0.110 0.003\nI 0.890 0.893 0.534\nI 0.359 0.357 0.466\nI 0.107 0.641 -0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTmO2.\nThe XRD pattern shows main peaks at: 22.1\u00b0(1.0), 33.0\u00b0(0.17), 33.9\u00b0(0.39), 34.7\u00b0(0.27), 41.3\u00b0(0.3), 47.6\u00b0(0.16), 48.9\u00b0(0.09), 54.1\u00b0(0.1), 54.8\u00b0(0.13), 55.3\u00b0(0.13), 61.7\u00b0(0.08), 66.0\u00b0(0.06), 71.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116513", "output": "6.14 6.00 6.06\n61 90 90\nLi 0.148 0.721 0.546\nLi 0.648 0.279 0.954\nLi 0.352 0.721 0.046\nLi 0.852 0.279 0.454\nTm 0.871 0.761 0.985\nTm 0.629 0.761 0.485\nTm 0.371 0.239 0.515\nTm 0.129 0.239 0.015\nO 0.161 0.996 0.825\nO 0.339 0.996 0.325\nO 0.889 0.541 0.763\nO 0.389 0.459 0.737\nO 0.611 0.541 0.263\nO 0.111 0.459 0.237\nO 0.661 0.004 0.675\nO 0.839 0.004 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Si5Rh3.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.2), 24.7\u00b0(0.21), 28.1\u00b0(0.12), 30.8\u00b0(0.31), 33.2\u00b0(0.17), 34.9\u00b0(1.0), 35.9\u00b0(0.69), 44.2\u00b0(0.57), 51.2\u00b0(0.18), 57.5\u00b0(0.28), 64.4\u00b0(0.1), 65.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22001", "output": "5.78 8.16 8.16\n74 69 69\nDy 0.868 0.863 0.401\nDy 0.632 0.599 0.137\nDy 0.368 0.401 0.863\nDy 0.132 0.137 0.599\nSi 0.250 0.500 0.500\nSi 0.750 0.500 0.500\nSi 0.105 0.738 0.053\nSi 0.472 0.778 0.778\nSi 0.028 0.222 0.222\nSi 0.605 0.053 0.738\nSi 0.395 0.947 0.262\nSi 0.895 0.262 0.947\nSi 0.972 0.778 0.778\nSi 0.528 0.222 0.222\nRh 0.750 -0.000 -0.000\nRh 0.860 0.530 0.750\nRh 0.360 0.750 0.530\nRh 0.640 0.250 0.470\nRh 0.250 -0.000 -0.000\nRh 0.140 0.470 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2InAgF6.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.09), 28.2\u00b0(1.0), 40.3\u00b0(0.37), 49.9\u00b0(0.39), 58.3\u00b0(0.21), 65.9\u00b0(0.18), 73.2\u00b0(0.08), 80.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106454", "output": "6.34 6.34 6.34\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nIn 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.234 0.234 0.766\nF 0.234 0.766 0.766\nF 0.766 0.766 0.234\nF 0.234 0.766 0.234\nF 0.766 0.234 0.766\nF 0.766 0.234 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlMoF.\nThe XRD pattern shows main peaks at: 11.4\u00b0(0.7), 22.9\u00b0(0.73), 32.5\u00b0(1.0), 34.5\u00b0(0.44), 40.1\u00b0(0.71), 46.6\u00b0(0.39), 48.1\u00b0(0.49), 52.5\u00b0(0.33), 58.0\u00b0(0.1), 59.3\u00b0(0.29), 68.0\u00b0(0.17), 69.3\u00b0(0.22), 72.7\u00b0(0.13), 77.3\u00b0(0.17), 78.6\u00b0(0.25), 81.9\u00b0(0.2), 87.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118303", "output": "2.76 2.76 7.78\n90 90 90\nTl 0.000 0.000 0.619\nMo 0.000 0.000 0.030\nF 0.000 0.000 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2VO3.\nThe XRD pattern shows main peaks at: 16.7\u00b0(0.45), 19.4\u00b0(0.06), 20.2\u00b0(0.12), 22.3\u00b0(0.1), 25.6\u00b0(0.06), 33.7\u00b0(0.15), 35.7\u00b0(0.26), 40.7\u00b0(0.51), 41.0\u00b0(1.0), 53.1\u00b0(0.06), 57.7\u00b0(0.26), 58.2\u00b0(0.12), 60.6\u00b0(0.34), 68.8\u00b0(0.06), 70.8\u00b0(0.05), 75.5\u00b0(0.1), 88.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144890", "output": "5.30 5.30 5.63\n80 99 60\nNa 0.158 0.158 0.500\nNa 0.842 0.842 0.500\nNa 0.500 0.500 0.500\nNa -0.000 0.000 0.000\nV 0.668 0.668 0.000\nV 0.332 0.332 0.000\nO 0.308 0.692 0.797\nO 0.069 0.553 0.201\nO 0.447 0.931 0.201\nO 0.931 0.447 0.799\nO 0.553 0.069 0.799\nO 0.692 0.308 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnAsRh.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.38), 28.6\u00b0(0.13), 40.9\u00b0(1.0), 48.3\u00b0(0.18), 59.2\u00b0(0.17), 65.1\u00b0(0.08), 67.0\u00b0(0.05), 74.4\u00b0(0.36), 79.8\u00b0(0.06), 88.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75550", "output": "4.42 4.42 4.42\n60 60 60\nSn 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nRh 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgZn.\nThe XRD pattern shows main peaks at: 6.6\u00b0(0.52), 13.2\u00b0(0.28), 33.2\u00b0(0.29), 33.9\u00b0(0.11), 39.0\u00b0(1.0), 43.1\u00b0(0.08), 47.9\u00b0(0.07), 59.3\u00b0(0.19), 73.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-94386", "output": "3.12 3.12 13.38\n90 90 120\nMg 0.000 0.000 0.007\nMg 0.000 0.000 0.677\nMg 0.333 0.667 0.483\nZn 0.333 0.667 0.842\nZn 0.000 0.000 0.319\nZn 0.333 0.667 0.172"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCl4.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.87), 15.1\u00b0(0.77), 20.3\u00b0(0.38), 21.6\u00b0(0.27), 26.0\u00b0(0.15), 30.2\u00b0(0.19), 33.2\u00b0(1.0), 33.9\u00b0(0.39), 34.7\u00b0(0.08), 40.5\u00b0(0.09), 41.3\u00b0(0.17), 41.8\u00b0(0.11), 42.5\u00b0(0.25), 43.9\u00b0(0.21), 52.2\u00b0(0.25), 53.4\u00b0(0.11), 54.1\u00b0(0.1), 57.0\u00b0(0.18), 61.7\u00b0(0.07), 63.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13817", "output": "6.86 6.80 7.03\n72 60 59\nNb 0.220 0.000 -0.000\nNb 0.780 -0.000 0.000\nCl 0.691 0.776 0.841\nCl 0.309 0.224 0.159\nCl 0.781 0.257 0.181\nCl 0.219 0.743 0.819\nCl 0.724 0.753 0.311\nCl 0.787 0.247 0.689\nCl 0.276 0.247 0.689\nCl 0.213 0.753 0.311"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSi2Cu2.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.37), 34.6\u00b0(0.45), 35.6\u00b0(1.0), 43.9\u00b0(0.38), 50.8\u00b0(0.15), 57.0\u00b0(0.19), 58.0\u00b0(0.14), 63.8\u00b0(0.12), 64.4\u00b0(0.15), 75.2\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15302", "output": "4.13 4.13 5.78\n110 110 90\nPr 0.000 0.000 0.000\nSi 0.622 0.622 0.243\nSi 0.378 0.378 0.757\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZr2Os3.\nThe XRD pattern shows main peaks at: 27.2\u00b0(0.05), 38.9\u00b0(1.0), 56.2\u00b0(0.12), 70.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188760", "output": "3.27 3.27 9.83\n90 90 90\nHf 0.500 0.500 0.500\nZr 0.500 0.500 0.833\nZr 0.500 0.500 0.167\nOs 0.000 0.000 -0.000\nOs -0.000 0.000 0.664\nOs 0.000 0.000 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCClO2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.71), 22.7\u00b0(0.85), 23.9\u00b0(1.0), 27.6\u00b0(0.12), 28.5\u00b0(0.13), 30.3\u00b0(0.6), 30.8\u00b0(0.2), 34.6\u00b0(0.43), 36.0\u00b0(0.4), 37.1\u00b0(0.43), 37.5\u00b0(0.28), 39.8\u00b0(0.15), 42.1\u00b0(0.12), 42.8\u00b0(0.18), 43.4\u00b0(0.38), 46.4\u00b0(0.12), 49.0\u00b0(0.16), 49.6\u00b0(0.14), 58.4\u00b0(0.14), 60.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34270", "output": "4.18 4.18 9.45\n85 85 89\nPb 0.781 0.781 0.777\nPb 0.219 0.219 0.223\nC 0.632 0.368 0.500\nC 0.368 0.632 0.500\nCl 0.729 0.729 0.114\nCl 0.271 0.271 0.886\nO 0.328 0.790 0.609\nO 0.210 0.672 0.391\nO 0.790 0.328 0.609\nO 0.672 0.210 0.391"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErIr2.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.1), 33.6\u00b0(0.23), 39.6\u00b0(1.0), 41.5\u00b0(0.42), 48.2\u00b0(0.06), 64.1\u00b0(0.31), 70.6\u00b0(0.29), 85.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19731", "output": "5.34 5.34 5.34\n60 60 60\nEr 0.875 0.875 0.875\nEr 0.125 0.125 0.125\nIr 0.500 0.500 0.500\nIr 0.500 0.500 0.000\nIr -0.000 0.500 0.500\nIr 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3SnC2.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.22), 19.0\u00b0(0.09), 32.8\u00b0(0.19), 34.2\u00b0(0.17), 38.2\u00b0(1.0), 41.0\u00b0(0.08), 58.6\u00b0(0.22), 72.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152450", "output": "3.15 3.15 18.68\n90 90 119\nTi 0.000 0.000 0.000\nTi 0.000 0.000 0.500\nTi 0.333 0.667 0.376\nTi 0.667 0.333 0.876\nTi 0.667 0.333 0.624\nTi 0.333 0.667 0.124\nSn 0.000 0.000 0.250\nSn -0.000 -0.000 0.750\nC 0.333 0.667 0.932\nC 0.667 0.333 0.432\nC 0.667 0.333 0.068\nC 0.333 0.667 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBi2Te4.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.14), 23.7\u00b0(0.08), 25.2\u00b0(0.1), 28.1\u00b0(1.0), 32.1\u00b0(0.07), 33.6\u00b0(0.18), 38.6\u00b0(0.27), 41.6\u00b0(0.43), 50.9\u00b0(0.21), 58.0\u00b0(0.06), 67.7\u00b0(0.17), 75.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-82132", "output": "4.35 4.35 14.10\n81 81 60\nMn 0.000 0.000 0.000\nBi 0.422 0.422 0.734\nBi 0.578 0.578 0.266\nTe 0.131 0.131 0.607\nTe 0.869 0.869 0.393\nTe 0.297 0.297 0.110\nTe 0.703 0.703 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSrBi2O6.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.24), 21.1\u00b0(0.44), 29.5\u00b0(1.0), 30.0\u00b0(0.56), 36.5\u00b0(0.05), 41.4\u00b0(0.18), 42.9\u00b0(0.29), 46.9\u00b0(0.12), 48.2\u00b0(0.12), 51.9\u00b0(0.26), 52.9\u00b0(0.5), 61.1\u00b0(0.2), 62.3\u00b0(0.08), 70.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111039", "output": "6.07 6.07 6.07\n121 121 88\nK 0.000 0.000 0.000\nSr 0.500 0.500 -0.000\nBi 0.750 0.250 0.500\nBi 0.250 0.750 0.500\nO 0.452 0.079 0.000\nO 0.079 0.452 0.000\nO 0.548 0.548 0.627\nO 0.921 0.921 0.373\nO 0.500 0.000 0.500\nO -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCr3O8.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.18), 19.3\u00b0(0.14), 21.0\u00b0(0.52), 21.8\u00b0(0.16), 23.0\u00b0(0.71), 25.1\u00b0(0.16), 28.9\u00b0(1.0), 30.8\u00b0(0.46), 32.7\u00b0(0.44), 34.2\u00b0(0.14), 35.9\u00b0(0.54), 40.2\u00b0(0.33), 47.0\u00b0(0.14), 48.8\u00b0(0.14), 51.4\u00b0(0.13), 56.0\u00b0(0.15), 57.1\u00b0(0.2), 57.9\u00b0(0.14), 60.0\u00b0(0.17), 62.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151112", "output": "5.06 5.06 7.92\n84 84 65\nRb 0.000 0.000 0.000\nCr 0.000 0.000 0.500\nCr 0.380 0.380 0.303\nCr 0.620 0.620 0.697\nO 0.775 0.775 0.548\nO 0.225 0.225 0.452\nO 0.326 0.326 0.113\nO 0.674 0.674 0.887\nO 0.237 0.743 0.326\nO 0.257 0.763 0.674\nO 0.763 0.257 0.674\nO 0.743 0.237 0.326"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCoO3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.16), 23.4\u00b0(0.32), 32.9\u00b0(1.0), 33.3\u00b0(0.48), 40.8\u00b0(0.12), 46.7\u00b0(0.12), 47.8\u00b0(0.21), 52.8\u00b0(0.08), 53.9\u00b0(0.09), 58.5\u00b0(0.21), 59.3\u00b0(0.41), 69.0\u00b0(0.12), 74.0\u00b0(0.06), 79.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47070", "output": "5.39 5.38 7.79\n90 90 90\nHf 0.500 0.000 0.000\nHf 0.500 0.000 0.500\nHf 0.000 0.500 0.000\nHf 0.000 0.500 0.500\nCo 0.018 0.027 0.250\nCo 0.518 0.473 0.750\nCo 0.482 0.527 0.250\nCo 0.982 0.973 0.750\nO 0.837 0.835 0.068\nO 0.337 0.665 0.932\nO 0.337 0.665 0.568\nO 0.877 0.590 0.750\nO 0.123 0.410 0.250\nO 0.163 0.165 0.568\nO 0.663 0.335 0.068\nO 0.163 0.165 0.932\nO 0.837 0.835 0.432\nO 0.623 0.090 0.750\nO 0.663 0.335 0.432\nO 0.377 0.910 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo2O4.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.08), 29.9\u00b0(0.71), 30.7\u00b0(0.08), 35.3\u00b0(0.78), 35.9\u00b0(1.0), 36.7\u00b0(0.11), 42.4\u00b0(0.16), 43.4\u00b0(0.28), 53.2\u00b0(0.08), 56.1\u00b0(0.22), 57.0\u00b0(0.28), 57.6\u00b0(0.21), 62.2\u00b0(0.79), 63.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13337", "output": "5.97 5.97 5.82\n60 60 60\nTi 0.125 0.625 0.625\nTi 0.625 0.125 0.625\nCo 0.010 0.010 0.990\nCo 0.240 0.240 0.260\nCo 0.625 0.625 0.125\nCo 0.625 0.625 0.625\nO 0.375 0.375 0.396\nO 0.367 0.847 0.393\nO 0.375 0.375 0.855\nO 0.847 0.367 0.393\nO 0.403 0.883 0.857\nO 0.883 0.403 0.857\nO 0.875 0.875 0.395\nO 0.875 0.875 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2BiPO6.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.93), 21.5\u00b0(0.23), 22.3\u00b0(0.4), 22.7\u00b0(0.31), 30.2\u00b0(1.0), 32.0\u00b0(0.85), 33.7\u00b0(0.19), 36.4\u00b0(0.23), 37.8\u00b0(0.16), 39.3\u00b0(0.12), 41.0\u00b0(0.1), 44.8\u00b0(0.12), 49.5\u00b0(0.22), 51.8\u00b0(0.17), 52.7\u00b0(0.21), 57.8\u00b0(0.18), 59.2\u00b0(0.15), 63.2\u00b0(0.16), 66.4\u00b0(0.13), 69.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49731", "output": "5.33 7.16 7.16\n113 90 90\nMg 0.250 0.901 0.709\nMg 0.250 0.291 0.099\nMg 0.750 0.099 0.291\nMg 0.750 0.709 0.901\nBi 0.750 0.599 0.401\nBi 0.250 0.401 0.599\nP 0.250 0.802 0.198\nP 0.750 0.198 0.802\nO 0.750 0.432 0.894\nO 0.008 0.876 0.124\nO 0.500 0.673 0.673\nO 0.000 0.673 0.673\nO 0.250 0.568 0.106\nO 0.508 0.124 0.876\nO 0.750 0.106 0.568\nO 0.250 0.894 0.432\nO 0.992 0.124 0.876\nO 0.000 0.327 0.327\nO 0.500 0.327 0.327\nO 0.492 0.876 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaTaN2O.\nThe XRD pattern shows main peaks at: 30.8\u00b0(0.93), 31.3\u00b0(0.91), 31.5\u00b0(1.0), 43.8\u00b0(0.25), 44.5\u00b0(0.21), 45.8\u00b0(0.2), 54.9\u00b0(0.4), 55.4\u00b0(0.4), 56.2\u00b0(0.39), 64.2\u00b0(0.14), 65.2\u00b0(0.14), 65.8\u00b0(0.13), 72.4\u00b0(0.1), 73.9\u00b0(0.08), 75.6\u00b0(0.12), 82.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164185", "output": "5.68 5.68 5.73\n61 61 91\nLa 0.740 0.755 0.005\nLa 0.245 0.260 0.995\nTa 0.492 0.013 0.500\nTa -0.013 0.508 0.500\nN 0.260 0.741 0.000\nN 0.694 0.682 0.500\nN 0.759 0.241 0.000\nN 0.318 0.306 0.500\nO 0.816 0.184 0.500\nO 0.190 0.810 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeI3.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.16), 15.7\u00b0(0.16), 16.4\u00b0(0.35), 19.3\u00b0(0.11), 20.7\u00b0(0.15), 25.1\u00b0(1.0), 25.7\u00b0(0.16), 27.1\u00b0(0.18), 28.5\u00b0(0.71), 28.8\u00b0(0.56), 33.2\u00b0(0.13), 34.3\u00b0(0.31), 35.2\u00b0(0.15), 37.3\u00b0(0.32), 39.2\u00b0(0.21), 42.4\u00b0(0.21), 46.0\u00b0(0.19), 46.5\u00b0(0.2), 49.1\u00b0(0.15), 51.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135216", "output": "6.55 4.86 7.70\n115 73 71\nTe 0.587 0.569 0.742\nI 0.081 0.874 0.869\nI 0.475 0.282 0.098\nI 0.722 0.874 0.411"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac3Sc.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.21), 23.0\u00b0(0.08), 26.7\u00b0(0.22), 29.3\u00b0(0.25), 30.5\u00b0(1.0), 40.0\u00b0(0.16), 47.1\u00b0(0.19), 52.7\u00b0(0.22), 56.4\u00b0(0.24), 57.1\u00b0(0.17), 73.3\u00b0(0.08), 80.2\u00b0(0.09), 84.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37987", "output": "7.72 7.72 6.10\n90 90 120\nAc 0.172 0.344 0.750\nAc 0.656 0.828 0.750\nAc 0.828 0.656 0.250\nAc 0.344 0.172 0.250\nAc 0.172 0.828 0.750\nAc 0.828 0.172 0.250\nSc 0.667 0.333 0.750\nSc 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni.\nThe XRD pattern shows main peaks at: 42.0\u00b0(0.24), 44.5\u00b0(0.25), 47.8\u00b0(1.0), 62.8\u00b0(0.14), 76.7\u00b0(0.14), 84.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15944", "output": "2.49 2.49 4.08\n90 90 120\nNi 0.333 0.667 0.750\nNi 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th3O2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.17), 30.4\u00b0(0.21), 31.8\u00b0(1.0), 41.7\u00b0(0.18), 49.3\u00b0(0.2), 54.9\u00b0(0.21), 59.0\u00b0(0.21), 59.8\u00b0(0.16), 84.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41560", "output": "6.41 6.41 6.95\n117 62 120\nTh 0.582 0.750 0.250\nTh 0.918 0.418 0.250\nTh 0.250 0.082 0.250\nTh 0.750 0.918 0.750\nTh 0.082 0.582 0.750\nTh 0.418 0.250 0.750\nO 0.662 0.338 0.013\nO 0.838 0.162 0.487\nO 0.162 0.838 0.513\nO 0.338 0.662 0.987"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSbO.\nThe XRD pattern shows main peaks at: 20.8\u00b0(1.0), 25.6\u00b0(0.73), 33.2\u00b0(0.6), 36.4\u00b0(0.91), 42.3\u00b0(0.17), 45.0\u00b0(0.97), 50.1\u00b0(0.19), 52.5\u00b0(0.1), 57.0\u00b0(0.25), 63.5\u00b0(0.19), 65.6\u00b0(0.38), 69.6\u00b0(0.05), 71.5\u00b0(0.21), 77.3\u00b0(0.06), 81.2\u00b0(0.1), 83.0\u00b0(0.15), 88.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134381", "output": "4.94 4.94 3.49\n90 90 119\nCa 0.000 0.000 0.000\nSb 0.667 0.333 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2Al.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.12), 34.0\u00b0(1.0), 34.4\u00b0(0.17), 39.3\u00b0(0.1), 41.8\u00b0(0.19), 43.7\u00b0(0.07), 53.7\u00b0(0.06), 55.2\u00b0(0.09), 57.2\u00b0(0.07), 58.4\u00b0(0.08), 61.4\u00b0(0.19), 65.3\u00b0(0.1), 68.5\u00b0(0.11), 77.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16840", "output": "5.21 5.49 5.49\n76 61 61\nHf 0.651 0.199 0.500\nHf 0.849 0.500 0.801\nHf 0.349 0.801 0.500\nHf 0.151 0.500 0.199\nAl 0.750 0.000 -0.000\nAl 0.250 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAsRu2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.07), 28.4\u00b0(0.06), 40.6\u00b0(1.0), 58.8\u00b0(0.17), 74.0\u00b0(0.35), 88.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75541", "output": "4.44 4.44 4.44\n60 60 60\nTa 0.750 0.750 0.750\nAs 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoTeO3.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.16), 24.0\u00b0(0.05), 29.6\u00b0(0.35), 33.0\u00b0(1.0), 33.7\u00b0(0.24), 38.5\u00b0(0.08), 45.5\u00b0(0.21), 49.2\u00b0(0.11), 54.7\u00b0(0.29), 58.5\u00b0(0.11), 59.9\u00b0(0.23), 61.0\u00b0(0.09), 69.2\u00b0(0.11), 76.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163995", "output": "5.31 6.04 7.41\n90 90 90\nCo 0.500 -0.000 -0.000\nCo 0.000 0.500 -0.000\nCo 0.000 0.500 0.500\nCo 0.500 -0.000 0.500\nTe 0.984 0.978 0.250\nTe 0.484 0.522 0.750\nTe 0.516 0.478 0.250\nTe 0.016 0.022 0.750\nO 0.863 0.183 0.440\nO 0.363 0.317 0.560\nO 0.637 0.683 0.060\nO 0.137 0.817 0.940\nO 0.137 0.817 0.560\nO 0.637 0.683 0.440\nO 0.363 0.317 0.940\nO 0.863 0.183 0.060\nO 0.345 0.047 0.250\nO 0.845 0.453 0.750\nO 0.155 0.547 0.250\nO 0.655 0.953 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2Al.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.5), 28.3\u00b0(0.06), 40.5\u00b0(1.0), 47.9\u00b0(0.21), 58.6\u00b0(0.14), 64.5\u00b0(0.08), 73.7\u00b0(0.3), 79.0\u00b0(0.05), 87.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36231", "output": "4.45 4.45 4.45\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.750 0.750 0.750\nAl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2Cd.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.64), 26.4\u00b0(0.58), 29.8\u00b0(0.86), 32.7\u00b0(0.3), 40.3\u00b0(1.0), 42.7\u00b0(0.43), 44.8\u00b0(0.12), 50.9\u00b0(0.43), 54.4\u00b0(0.1), 62.0\u00b0(0.12), 63.3\u00b0(0.19), 68.5\u00b0(0.13), 70.3\u00b0(0.12), 71.5\u00b0(0.17), 76.5\u00b0(0.29), 87.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74220", "output": "3.00 3.00 6.74\n90 90 90\nSc 0.500 0.500 0.000\nBe 0.000 0.000 0.267\nBe 0.000 0.000 0.733\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4Mg7Ge6.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.38), 18.4\u00b0(0.22), 21.3\u00b0(0.22), 24.7\u00b0(0.22), 25.2\u00b0(0.23), 26.5\u00b0(0.4), 28.9\u00b0(0.34), 29.8\u00b0(0.44), 30.2\u00b0(0.82), 30.7\u00b0(0.24), 32.3\u00b0(0.24), 33.6\u00b0(0.97), 34.3\u00b0(0.27), 35.0\u00b0(0.61), 37.6\u00b0(1.0), 39.0\u00b0(0.16), 40.8\u00b0(0.61), 44.2\u00b0(0.16), 54.3\u00b0(0.15), 72.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146644", "output": "8.65 8.65 12.59\n58 58 29\nPr 0.267 0.267 0.612\nPr 0.733 0.733 0.388\nPr 0.371 0.371 0.840\nPr 0.629 0.629 0.160\nMg 0.500 0.500 0.500\nMg 0.310 0.310 0.155\nMg 0.938 0.938 0.396\nMg 0.690 0.690 0.845\nMg 0.960 0.960 0.138\nMg 0.040 0.040 0.862\nMg 0.062 0.062 0.604\nGe 0.607 0.607 0.690\nGe 0.120 0.120 0.348\nGe 0.880 0.880 0.652\nGe 0.149 0.149 0.975\nGe 0.851 0.851 0.025\nGe 0.393 0.393 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2NiO3.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.32), 28.1\u00b0(0.17), 32.9\u00b0(0.44), 35.3\u00b0(0.65), 36.6\u00b0(1.0), 45.1\u00b0(0.3), 46.7\u00b0(0.15), 49.3\u00b0(0.28), 56.0\u00b0(0.17), 59.4\u00b0(0.32), 62.1\u00b0(0.22), 66.5\u00b0(0.12), 69.0\u00b0(0.13), 70.3\u00b0(0.07), 74.6\u00b0(0.11), 77.8\u00b0(0.11), 83.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183726", "output": "6.52 6.52 6.52\n150 147 44\nCa 0.852 0.352 0.500\nCa 0.148 0.648 0.500\nNi 0.500 -0.000 0.500\nO -0.000 -0.000 0.000\nO 0.341 0.841 0.500\nO 0.659 0.159 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaH4Pt.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 27.9\u00b0(0.85), 39.8\u00b0(0.6), 47.1\u00b0(0.5), 49.3\u00b0(0.23), 57.6\u00b0(0.11), 63.4\u00b0(0.21), 65.2\u00b0(0.32), 72.4\u00b0(0.21), 77.5\u00b0(0.16), 85.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135000", "output": "4.52 4.52 4.52\n60 60 60\nNa 0.000 0.000 0.000\nH 0.648 0.057 0.648\nH 0.648 0.648 0.648\nH 0.648 0.648 0.057\nH 0.057 0.648 0.648\nPt 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ZnWO6.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.2), 22.2\u00b0(0.1), 31.6\u00b0(1.0), 37.3\u00b0(0.1), 45.3\u00b0(0.3), 56.3\u00b0(0.39), 66.1\u00b0(0.19), 75.1\u00b0(0.18), 83.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151414", "output": "5.66 5.66 5.66\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nZn 0.500 0.500 0.500\nW 0.000 0.000 0.000\nO 0.241 0.759 0.759\nO 0.759 0.241 0.241\nO 0.241 0.759 0.241\nO 0.759 0.241 0.759\nO 0.759 0.759 0.241\nO 0.241 0.241 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlTe.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.09), 20.8\u00b0(1.0), 25.5\u00b0(0.05), 27.9\u00b0(0.92), 34.3\u00b0(0.27), 35.0\u00b0(0.97), 40.5\u00b0(0.35), 42.3\u00b0(0.16), 44.8\u00b0(0.11), 49.9\u00b0(0.15), 51.4\u00b0(0.34), 55.6\u00b0(0.14), 57.6\u00b0(0.22), 61.9\u00b0(0.34), 63.3\u00b0(0.08), 72.7\u00b0(0.11), 74.0\u00b0(0.21), 76.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114582", "output": "6.61 5.22 4.27\n90 90 66\nBa 0.458 -0.212 0.000\nTl -0.181 0.107 0.000\nTe 0.097 0.468 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4CoP.\nThe XRD pattern shows main peaks at: 16.1\u00b0(0.54), 26.4\u00b0(0.06), 31.0\u00b0(1.0), 32.4\u00b0(0.71), 37.6\u00b0(0.25), 41.2\u00b0(0.16), 49.5\u00b0(0.33), 54.3\u00b0(0.35), 57.0\u00b0(0.13), 63.8\u00b0(0.11), 64.7\u00b0(0.3), 67.9\u00b0(0.06), 70.3\u00b0(0.07), 76.5\u00b0(0.2), 80.3\u00b0(0.05), 88.6\u00b0(0.07), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66132", "output": "6.76 6.76 6.76\n60 60 60\nBa 0.124 0.625 0.625\nBa 0.625 0.625 0.625\nBa 0.625 0.124 0.625\nBa 0.625 0.625 0.124\nCo 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Y.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.21), 30.4\u00b0(0.24), 32.1\u00b0(1.0), 41.9\u00b0(0.15), 49.8\u00b0(0.19), 55.1\u00b0(0.2), 59.5\u00b0(0.23), 60.5\u00b0(0.16), 77.5\u00b0(0.08), 84.6\u00b0(0.08), 88.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100744", "output": "7.32 7.32 5.87\n90 90 120\nNd 0.167 0.334 0.250\nNd 0.666 0.833 0.250\nNd 0.167 0.833 0.250\nNd 0.833 0.666 0.750\nNd 0.334 0.167 0.750\nNd 0.833 0.167 0.750\nY 0.333 0.667 0.750\nY 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSe.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.63), 21.6\u00b0(0.13), 23.9\u00b0(0.7), 29.1\u00b0(0.74), 32.2\u00b0(0.21), 33.1\u00b0(1.0), 38.0\u00b0(0.4), 44.0\u00b0(0.17), 44.7\u00b0(0.96), 46.0\u00b0(0.2), 49.2\u00b0(0.16), 55.3\u00b0(0.24), 58.1\u00b0(0.21), 60.4\u00b0(0.1), 65.5\u00b0(0.11), 69.6\u00b0(0.12), 70.7\u00b0(0.23), 77.1\u00b0(0.18), 84.2\u00b0(0.16), 88.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29879", "output": "6.13 3.95 5.90\n109 90 90\nSn 0.250 0.841 0.682\nSn 0.750 0.159 0.318\nSe 0.250 0.168 0.335\nSe 0.750 0.832 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNi4Au.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.25), 26.1\u00b0(0.23), 37.3\u00b0(0.49), 44.0\u00b0(1.0), 46.1\u00b0(0.28), 59.0\u00b0(0.06), 60.7\u00b0(0.1), 67.3\u00b0(0.16), 71.9\u00b0(0.29), 79.5\u00b0(0.22), 85.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63053", "output": "4.82 4.82 4.82\n60 60 60\nSc 0.000 0.000 0.000\nNi 0.375 0.375 0.375\nNi 0.375 0.375 0.874\nNi 0.874 0.375 0.375\nNi 0.375 0.874 0.375\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NClOF4.\nThe XRD pattern shows main peaks at: 16.5\u00b0(0.06), 20.7\u00b0(0.23), 26.6\u00b0(1.0), 29.5\u00b0(0.15), 34.1\u00b0(0.5), 41.7\u00b0(0.18), 42.2\u00b0(0.17), 45.0\u00b0(0.25), 50.5\u00b0(0.2), 59.2\u00b0(0.18), 71.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25889", "output": "6.06 6.06 6.88\n116 116 90\nN 0.329 0.329 0.659\nN 0.829 0.829 0.659\nCl 0.001 0.501 0.002\nCl 0.501 0.001 0.002\nO 0.727 0.727 0.454\nO 0.227 0.227 0.454\nF 0.762 0.970 0.232\nF 0.035 0.535 0.751\nF 0.470 0.262 0.232\nF 0.216 0.035 0.751\nF 0.970 0.470 0.232\nF 0.535 0.716 0.751\nF 0.262 0.762 0.232\nF 0.716 0.216 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiAsRh.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.16), 30.0\u00b0(0.48), 42.9\u00b0(1.0), 53.2\u00b0(0.12), 62.3\u00b0(0.16), 70.7\u00b0(0.17), 78.7\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40830", "output": "4.21 4.21 4.21\n59 60 60\nTi 0.250 0.250 0.250\nAs 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: US2.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.13), 23.7\u00b0(0.08), 25.3\u00b0(1.0), 26.6\u00b0(0.35), 34.2\u00b0(0.11), 35.9\u00b0(0.14), 37.9\u00b0(0.17), 38.3\u00b0(0.25), 39.0\u00b0(0.54), 48.9\u00b0(0.13), 49.4\u00b0(0.27), 50.5\u00b0(0.21), 51.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52650", "output": "5.24 7.94 7.94\n83 70 70\nU 0.162 0.500 0.176\nU 0.750 0.000 -0.000\nU 0.338 0.824 0.500\nU 0.662 0.176 0.500\nU 0.838 0.500 0.824\nS 0.079 0.137 0.700\nS 0.284 0.137 0.300\nS 0.250 0.500 0.500\nS 0.216 0.700 0.863\nS 0.421 0.300 0.863\nS 0.584 0.700 0.137\nS 0.779 0.300 0.137\nS 0.750 0.500 0.500\nS 0.721 0.863 0.700\nS 0.916 0.863 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdHg2SeO6.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.19), 14.6\u00b0(0.3), 23.2\u00b0(0.15), 24.4\u00b0(0.2), 26.2\u00b0(1.0), 27.0\u00b0(0.37), 28.3\u00b0(0.31), 29.5\u00b0(0.4), 30.1\u00b0(0.45), 30.7\u00b0(0.71), 31.0\u00b0(0.68), 32.3\u00b0(0.38), 34.2\u00b0(0.34), 37.0\u00b0(0.49), 42.7\u00b0(0.16), 47.0\u00b0(0.22), 47.5\u00b0(0.23), 49.9\u00b0(0.17), 50.4\u00b0(0.22), 52.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143593", "output": "7.01 7.32 7.92\n100 110 115\nCd 0.458 0.067 0.790\nCd 0.542 0.933 0.210\nHg 0.489 0.572 0.788\nHg 0.511 0.428 0.212\nHg 0.018 0.437 0.208\nHg 0.982 0.563 0.792\nSe 0.896 0.021 0.703\nSe 0.104 0.979 0.297\nO 0.344 0.600 0.213\nO 0.656 0.400 0.787\nO 0.792 0.754 0.599\nO 0.208 0.246 0.401\nO 0.666 0.250 0.159\nO 0.204 0.876 0.457\nO 0.799 0.823 0.181\nO 0.201 0.177 0.819\nO 0.808 0.059 0.873\nO 0.796 0.124 0.543\nO 0.334 0.750 0.841\nO 0.192 0.941 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCu5.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.1), 29.5\u00b0(0.22), 34.0\u00b0(0.23), 39.4\u00b0(0.33), 40.8\u00b0(1.0), 44.8\u00b0(0.26), 45.6\u00b0(0.29), 57.4\u00b0(0.1), 58.0\u00b0(0.06), 61.2\u00b0(0.17), 65.4\u00b0(0.22), 71.5\u00b0(0.18), 79.9\u00b0(0.12), 88.5\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8017", "output": "5.28 5.28 4.04\n90 90 120\nSr 0.000 0.000 0.000\nCu -0.000 0.500 0.500\nCu 0.333 0.667 0.000\nCu 0.667 0.333 0.000\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2BeMo.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.31), 19.9\u00b0(0.07), 26.2\u00b0(0.17), 28.0\u00b0(1.0), 30.0\u00b0(0.38), 33.1\u00b0(0.57), 37.3\u00b0(0.6), 40.2\u00b0(0.49), 48.6\u00b0(0.44), 53.8\u00b0(0.2), 56.1\u00b0(0.11), 61.8\u00b0(0.22), 62.8\u00b0(0.16), 64.6\u00b0(0.15), 69.3\u00b0(0.22), 79.6\u00b0(0.07), 87.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71526", "output": "3.41 3.41 8.94\n90 90 90\nSr 0.000 0.000 0.922\nSr 0.500 0.500 0.327\nBe 0.000 0.000 0.594\nMo 0.500 0.500 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeReBr2.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.66), 25.4\u00b0(0.38), 29.8\u00b0(0.53), 33.1\u00b0(0.2), 34.5\u00b0(0.17), 37.8\u00b0(1.0), 45.2\u00b0(0.09), 46.3\u00b0(0.15), 49.6\u00b0(0.23), 52.1\u00b0(0.11), 56.6\u00b0(0.08), 58.3\u00b0(0.3), 59.0\u00b0(0.3), 61.0\u00b0(0.07), 61.9\u00b0(0.06), 69.4\u00b0(0.07), 72.9\u00b0(0.11), 80.6\u00b0(0.12), 83.2\u00b0(0.14), 85.1\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71758", "output": "6.53 6.53 6.53\n147 147 46\nBe 0.750 0.250 0.500\nRe 0.500 0.500 0.000\nBr 0.000 0.000 0.000\nBr 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc6ReO12.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.41), 19.1\u00b0(0.19), 23.1\u00b0(0.34), 24.3\u00b0(0.32), 30.2\u00b0(0.12), 30.6\u00b0(0.23), 31.1\u00b0(1.0), 33.4\u00b0(0.06), 36.0\u00b0(0.26), 36.4\u00b0(0.1), 45.6\u00b0(0.14), 46.0\u00b0(0.12), 47.3\u00b0(0.1), 51.4\u00b0(0.3), 52.1\u00b0(0.34), 61.6\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154969", "output": "6.11 6.11 6.11\n99 99 99\nSc 0.856 0.672 0.391\nSc 0.391 0.856 0.672\nSc 0.144 0.328 0.609\nSc 0.328 0.609 0.144\nSc 0.609 0.144 0.328\nSc 0.672 0.391 0.856\nRe 0.000 0.000 0.000\nO 0.586 0.418 0.178\nO 0.418 0.178 0.586\nO 0.306 0.957 0.096\nO 0.582 0.822 0.414\nO 0.822 0.414 0.582\nO 0.043 0.904 0.694\nO 0.904 0.694 0.043\nO 0.694 0.043 0.904\nO 0.957 0.096 0.306\nO 0.096 0.306 0.957\nO 0.414 0.582 0.822\nO 0.178 0.586 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPd2Rh.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 44.4\u00b0(0.17), 46.8\u00b0(0.28), 66.5\u00b0(0.21), 68.4\u00b0(0.1), 78.4\u00b0(0.12), 82.0\u00b0(0.22), 85.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190938", "output": "4.08 3.88 3.88\n90 90 90\nNb 0.500 0.000 0.000\nRh 0.500 0.500 0.500\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CoSiO4.\nThe XRD pattern shows main peaks at: 22.2\u00b0(1.0), 24.5\u00b0(0.15), 27.5\u00b0(0.15), 28.4\u00b0(0.07), 33.5\u00b0(0.5), 34.2\u00b0(0.52), 37.2\u00b0(0.17), 41.7\u00b0(0.14), 47.1\u00b0(0.1), 48.0\u00b0(0.17), 50.2\u00b0(0.11), 54.6\u00b0(0.05), 56.6\u00b0(0.08), 58.2\u00b0(0.05), 59.4\u00b0(0.1), 60.7\u00b0(0.32), 70.3\u00b0(0.14), 72.9\u00b0(0.07), 73.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48881", "output": "5.25 5.25 6.22\n90 90 87\nLi 0.315 0.685 0.500\nLi 0.186 0.186 0.750\nLi 0.814 0.814 0.250\nLi 0.685 0.315 0.000\nCo 0.178 0.178 0.250\nCo 0.822 0.822 0.750\nSi 0.324 0.676 0.000\nSi 0.676 0.324 0.500\nO 0.192 0.800 0.219\nO 0.200 0.808 0.781\nO 0.294 0.363 -0.001\nO 0.637 0.706 0.001\nO 0.363 0.294 0.501\nO 0.706 0.637 0.499\nO 0.808 0.200 0.719\nO 0.800 0.192 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe XRD pattern shows main peaks at: 2.3\u00b0(1.0), 4.7\u00b0(0.36), 7.0\u00b0(0.08), 11.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29207", "output": "3.35 3.35 37.82\n90 90 119\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.232\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.702\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.613\nS 0.667 0.333 0.430\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce3S.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.16), 28.3\u00b0(0.13), 34.8\u00b0(1.0), 40.4\u00b0(0.49), 45.4\u00b0(0.08), 50.0\u00b0(0.06), 58.5\u00b0(0.31), 69.9\u00b0(0.36), 73.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129112", "output": "4.47 4.47 4.47\n90 90 90\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VO2F2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.88), 18.8\u00b0(0.45), 24.4\u00b0(1.0), 26.5\u00b0(0.37), 36.1\u00b0(0.11), 36.6\u00b0(0.14), 39.4\u00b0(0.05), 41.4\u00b0(0.18), 43.6\u00b0(0.41), 44.7\u00b0(0.81), 46.5\u00b0(0.09), 48.3\u00b0(0.07), 51.7\u00b0(0.12), 58.0\u00b0(0.07), 60.2\u00b0(0.13), 64.2\u00b0(0.34), 64.9\u00b0(0.08), 65.3\u00b0(0.12), 81.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48537", "output": "5.04 5.75 5.05\n90 110 90\nLi 0.250 0.143 0.500\nLi 0.250 0.605 0.500\nLi 0.750 0.395 0.500\nLi 0.750 0.857 0.500\nV 0.250 0.904 0.000\nV 0.750 0.096 -0.000\nO 0.011 0.894 0.230\nO 0.489 0.894 0.770\nO 0.511 0.106 0.230\nO 0.989 0.106 0.770\nF 0.023 0.645 0.733\nF 0.523 0.355 0.733\nF 0.477 0.645 0.267\nF 0.977 0.355 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2TlBi.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.75), 33.0\u00b0(1.0), 40.7\u00b0(0.22), 47.4\u00b0(0.19), 53.4\u00b0(0.34), 59.0\u00b0(0.39), 69.3\u00b0(0.12), 74.2\u00b0(0.15), 78.9\u00b0(0.17), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41154", "output": "5.43 5.43 5.43\n60 60 60\nNa 0.500 0.500 0.500\nNa 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeC3.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 25.8\u00b0(0.81), 37.2\u00b0(0.34), 39.5\u00b0(0.44), 45.8\u00b0(0.34), 53.0\u00b0(0.08), 55.1\u00b0(0.16), 66.6\u00b0(0.11), 67.1\u00b0(0.11), 68.7\u00b0(0.07), 73.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124853", "output": "2.79 2.79 6.91\n90 90 120\nFe 0.000 0.000 0.000\nC 0.000 0.000 0.500\nC 0.667 0.333 0.000\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Ag.\nThe XRD pattern shows main peaks at: 29.7\u00b0(0.25), 33.6\u00b0(0.23), 34.2\u00b0(1.0), 45.4\u00b0(0.15), 52.7\u00b0(0.18), 60.4\u00b0(0.19), 64.0\u00b0(0.22), 64.4\u00b0(0.16), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37451", "output": "6.94 6.94 5.34\n90 90 120\nSm 0.826 0.651 0.750\nSm 0.826 0.174 0.750\nSm 0.349 0.174 0.750\nSm 0.174 0.349 0.250\nSm 0.174 0.826 0.250\nSm 0.651 0.826 0.250\nAg 0.667 0.333 0.250\nAg 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSi2As.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.24), 40.2\u00b0(1.0), 47.5\u00b0(0.12), 58.1\u00b0(0.15), 73.0\u00b0(0.3), 86.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75800", "output": "4.49 4.49 4.49\n60 60 60\nCu 0.750 0.750 0.750\nSi 0.000 0.000 0.000\nSi 0.250 0.250 0.250\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3ScN3.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.25), 24.6\u00b0(0.12), 26.4\u00b0(1.0), 29.2\u00b0(0.57), 31.1\u00b0(0.41), 32.8\u00b0(0.41), 37.3\u00b0(0.18), 38.0\u00b0(0.11), 45.2\u00b0(0.11), 45.8\u00b0(0.31), 48.1\u00b0(0.19), 49.3\u00b0(0.15), 52.5\u00b0(0.15), 54.1\u00b0(0.1), 55.9\u00b0(0.22), 57.9\u00b0(0.15), 66.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112723", "output": "8.34 8.34 5.75\n90 90 120\nBa 0.922 0.647 0.250\nBa 0.725 0.078 0.250\nBa 0.353 0.275 0.250\nBa 0.078 0.353 0.750\nBa 0.275 0.922 0.750\nBa 0.647 0.725 0.750\nSc 0.667 0.333 0.750\nSc 0.333 0.667 0.250\nN 0.886 0.600 0.750\nN 0.714 0.114 0.750\nN 0.400 0.286 0.750\nN 0.114 0.400 0.250\nN 0.286 0.886 0.250\nN 0.600 0.714 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Cu.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.07), 24.5\u00b0(0.06), 30.2\u00b0(1.0), 35.0\u00b0(0.5), 50.3\u00b0(0.33), 59.8\u00b0(0.33), 62.7\u00b0(0.11), 81.8\u00b0(0.14), 84.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125016", "output": "5.13 5.13 5.13\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nCu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrZnPO.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.11), 25.7\u00b0(0.23), 26.2\u00b0(0.15), 28.0\u00b0(1.0), 29.3\u00b0(0.82), 32.5\u00b0(0.27), 34.3\u00b0(0.36), 38.6\u00b0(0.47), 45.1\u00b0(0.76), 48.2\u00b0(0.1), 53.9\u00b0(0.16), 54.7\u00b0(0.14), 57.8\u00b0(0.44), 60.8\u00b0(0.12), 83.2\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3222", "output": "10.73 10.73 10.73\n21 21 21\nPr 0.618 0.618 0.618\nPr 0.382 0.382 0.382\nZn 0.196 0.196 0.196\nZn 0.804 0.804 0.804\nP 0.114 0.114 0.114\nP 0.886 0.886 0.886\nO 0.695 0.695 0.695\nO 0.305 0.305 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2LuIrO6.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.06), 30.4\u00b0(1.0), 43.5\u00b0(0.29), 54.0\u00b0(0.39), 63.2\u00b0(0.18), 71.7\u00b0(0.13), 79.8\u00b0(0.06), 87.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172301", "output": "5.89 5.89 8.32\n90 90 90\nBa -0.000 0.000 0.750\nBa 0.500 0.500 0.250\nBa 0.000 -0.000 0.250\nBa 0.500 0.500 0.750\nLu 0.000 0.500 0.500\nLu 0.500 0.000 0.000\nIr 0.500 0.000 0.500\nIr 0.000 0.500 0.000\nO 0.261 0.761 0.500\nO 0.239 0.261 0.000\nO 0.739 0.239 0.500\nO 0.761 0.739 -0.000\nO 0.739 0.761 0.500\nO 0.761 0.261 0.000\nO 0.261 0.239 0.500\nO 0.239 0.739 -0.000\nO 0.500 0.000 0.739\nO -0.000 0.500 0.239\nO 0.500 -0.000 0.261\nO 0.000 0.500 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYCuSnO5.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.27), 30.9\u00b0(1.0), 31.8\u00b0(0.54), 39.3\u00b0(0.14), 45.6\u00b0(0.45), 52.5\u00b0(0.08), 54.5\u00b0(0.11), 56.1\u00b0(0.35), 56.7\u00b0(0.11), 59.7\u00b0(0.13), 61.7\u00b0(0.07), 64.5\u00b0(0.08), 66.4\u00b0(0.1), 75.0\u00b0(0.08), 75.5\u00b0(0.12), 78.2\u00b0(0.12), 84.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30732", "output": "3.98 3.98 8.41\n90 90 90\nBa 0.000 0.000 0.033\nY 0.000 0.000 0.443\nCu 0.500 0.500 0.278\nSn 0.500 0.500 0.700\nO 0.000 0.500 0.618\nO 0.500 0.000 0.618\nO 0.000 0.500 0.280\nO 0.500 0.000 0.280\nO 0.500 0.500 0.939"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeO3.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.39), 32.7\u00b0(1.0), 35.4\u00b0(0.72), 40.5\u00b0(0.19), 48.9\u00b0(0.37), 53.3\u00b0(0.65), 61.8\u00b0(0.32), 63.5\u00b0(0.36), 70.5\u00b0(0.14), 74.8\u00b0(0.08), 81.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12248", "output": "5.51 5.51 5.51\n54 54 54\nTi 0.647 0.647 0.647\nTi 0.353 0.353 0.353\nFe 0.852 0.852 0.852\nFe 0.148 0.148 0.148\nO 0.063 0.733 0.444\nO 0.733 0.444 0.063\nO 0.444 0.063 0.733\nO 0.937 0.267 0.556\nO 0.556 0.937 0.267\nO 0.267 0.556 0.937"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCoAsO.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.11), 31.0\u00b0(1.0), 31.5\u00b0(0.22), 32.5\u00b0(0.06), 33.3\u00b0(0.13), 38.4\u00b0(0.21), 45.1\u00b0(0.35), 49.6\u00b0(0.07), 54.9\u00b0(0.32), 55.8\u00b0(0.4), 65.7\u00b0(0.11), 69.3\u00b0(0.05), 74.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90559", "output": "4.02 4.02 8.27\n90 90 90\nNd 0.750 0.750 0.855\nNd 0.250 0.250 0.145\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nAs 0.750 0.750 0.355\nAs 0.250 0.250 0.645\nO 0.250 0.750 0.000\nO 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAgO2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.21), 28.6\u00b0(0.76), 33.1\u00b0(0.85), 34.9\u00b0(0.26), 36.4\u00b0(1.0), 39.2\u00b0(0.51), 43.5\u00b0(0.08), 49.1\u00b0(0.25), 53.7\u00b0(0.35), 59.3\u00b0(0.34), 60.0\u00b0(0.26), 61.8\u00b0(0.1), 63.7\u00b0(0.1), 65.2\u00b0(0.12), 69.0\u00b0(0.12), 69.5\u00b0(0.11), 71.3\u00b0(0.1), 73.7\u00b0(0.11), 83.9\u00b0(0.1), 84.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36782", "output": "2.92 3.13 6.40\n101 90 117\nMn 0.500 -0.000 0.500\nAg 0.000 0.000 0.000\nO 0.101 0.202 0.336\nO 0.899 0.798 0.664"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaFe2Se3.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.09), 24.7\u00b0(0.3), 29.8\u00b0(1.0), 33.0\u00b0(0.11), 34.7\u00b0(0.18), 35.3\u00b0(0.06), 36.5\u00b0(0.11), 40.1\u00b0(0.07), 42.5\u00b0(0.07), 45.5\u00b0(0.28), 49.0\u00b0(0.13), 50.6\u00b0(0.1), 52.4\u00b0(0.19), 53.6\u00b0(0.07), 57.0\u00b0(0.13), 58.4\u00b0(0.07), 89.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152486", "output": "7.44 7.44 5.43\n90 90 104\nBa 0.319 0.681 0.750\nBa 0.681 0.319 0.250\nFe 0.139 0.139 0.000\nFe 0.861 0.861 0.500\nFe 0.861 0.861 0.000\nFe 0.139 0.139 0.500\nSe 0.866 0.134 0.750\nSe 0.134 0.866 0.250\nSe 0.411 0.169 0.750\nSe 0.589 0.831 0.250\nSe 0.831 0.589 0.750\nSe 0.169 0.411 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTe.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.06), 25.2\u00b0(0.37), 28.9\u00b0(1.0), 32.0\u00b0(0.21), 32.3\u00b0(0.25), 34.2\u00b0(0.09), 36.9\u00b0(0.2), 39.6\u00b0(0.16), 47.7\u00b0(0.07), 49.8\u00b0(0.15), 51.6\u00b0(0.14), 55.2\u00b0(0.13), 57.1\u00b0(0.07), 59.8\u00b0(0.05), 61.7\u00b0(0.11), 67.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8170", "output": "4.87 5.79 11.09\n90 90 90\nRb 0.500 0.671 0.866\nRb 0.500 0.329 0.134\nRb 0.500 0.171 0.634\nRb 0.500 0.829 0.366\nTe 0.000 0.146 0.895\nTe 0.000 0.854 0.105\nTe 0.000 0.646 0.605\nTe 0.000 0.354 0.395"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbDyO3.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.18), 28.1\u00b0(1.0), 40.2\u00b0(0.31), 45.2\u00b0(0.08), 49.8\u00b0(0.38), 58.1\u00b0(0.2), 65.8\u00b0(0.18), 73.0\u00b0(0.07), 80.0\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38331", "output": "4.49 4.49 4.49\n90 90 90\nRb 0.000 0.000 0.000\nDy 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MgIn.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.35), 23.1\u00b0(0.07), 32.9\u00b0(1.0), 38.8\u00b0(0.2), 47.2\u00b0(0.17), 51.7\u00b0(0.08), 58.7\u00b0(0.33), 62.7\u00b0(0.06), 69.0\u00b0(0.1), 72.6\u00b0(0.06), 78.6\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40442", "output": "5.45 5.45 5.45\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nMg 0.750 0.750 0.750\nIn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdAs.\nThe XRD pattern shows main peaks at: 20.5\u00b0(1.0), 20.8\u00b0(0.63), 30.5\u00b0(0.92), 35.8\u00b0(0.55), 36.3\u00b0(0.75), 37.1\u00b0(0.55), 41.7\u00b0(0.11), 47.7\u00b0(0.52), 48.1\u00b0(0.77), 52.5\u00b0(0.12), 63.5\u00b0(0.1), 64.4\u00b0(0.1), 64.8\u00b0(0.1), 72.9\u00b0(0.14), 73.3\u00b0(0.14), 74.1\u00b0(0.14), 75.3\u00b0(0.2), 83.8\u00b0(0.1), 84.9\u00b0(0.09), 85.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116426", "output": "5.02 4.96 2.93\n90 90 120\nLi 0.666 0.665 0.000\nCd -0.000 0.332 0.000\nAs 0.334 0.003 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 26.6\u00b0(1.0), 43.3\u00b0(0.13), 46.2\u00b0(0.1), 54.8\u00b0(0.07), 77.4\u00b0(0.05), 83.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25152", "output": "3.64 3.64 3.64\n39 39 39\nC 0.167 0.167 0.167\nC 0.833 0.833 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBe2Si.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.56), 26.4\u00b0(0.13), 33.4\u00b0(0.44), 41.6\u00b0(1.0), 47.9\u00b0(0.32), 49.5\u00b0(0.15), 54.3\u00b0(0.21), 61.0\u00b0(0.15), 70.0\u00b0(0.09), 71.3\u00b0(0.18), 75.3\u00b0(0.08), 79.8\u00b0(0.06), 84.9\u00b0(0.23), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69515", "output": "4.56 4.56 4.56\n130 130 72\nSc 0.250 0.750 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nSi 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W.\nThe XRD pattern shows main peaks at: 12.4\u00b0(0.59), 28.9\u00b0(0.36), 31.5\u00b0(0.1), 34.6\u00b0(1.0), 43.1\u00b0(0.5), 51.1\u00b0(0.28), 52.8\u00b0(0.09), 63.2\u00b0(0.18), 69.1\u00b0(0.11), 85.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28387", "output": "3.57 3.57 14.29\n90 90 119\nTe 0.333 0.667 0.877\nTe 0.667 0.333 0.123\nTe 0.667 0.333 0.377\nTe 0.333 0.667 0.623\nW 0.333 0.667 0.250\nW 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGa2Ni2.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.29), 23.5\u00b0(0.21), 34.8\u00b0(0.43), 35.8\u00b0(1.0), 44.1\u00b0(0.68), 48.2\u00b0(0.62), 51.0\u00b0(0.19), 57.4\u00b0(0.18), 64.2\u00b0(0.23), 64.8\u00b0(0.11), 69.7\u00b0(0.14), 73.5\u00b0(0.06), 75.8\u00b0(0.2), 76.7\u00b0(0.06), 84.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155612", "output": "5.75 5.75 5.75\n138 138 60\nCa 0.000 0.000 0.000\nGa 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nNi 0.382 0.382 0.000\nNi 0.618 0.618 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPmGa2.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.55), 36.7\u00b0(1.0), 43.4\u00b0(0.31), 52.9\u00b0(0.17), 66.2\u00b0(0.38), 78.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99809", "output": "4.89 4.89 4.89\n60 60 60\nLi 0.500 0.500 0.500\nPm 0.000 0.000 0.000\nGa 0.250 0.250 0.250\nGa 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbHg2.\nThe XRD pattern shows main peaks at: 26.2\u00b0(0.14), 33.6\u00b0(1.0), 36.2\u00b0(0.98), 45.2\u00b0(0.19), 50.2\u00b0(0.31), 53.9\u00b0(0.11), 63.5\u00b0(0.32), 65.1\u00b0(0.16), 66.7\u00b0(0.33), 76.9\u00b0(0.11), 86.6\u00b0(0.13), 89.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176258", "output": "3.40 4.96 4.96\n120 90 90\nTb -0.000 -0.000 -0.000\nHg 0.500 0.667 0.333\nHg 0.500 0.333 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbFeSi.\nThe XRD pattern shows main peaks at: 25.9\u00b0(1.0), 27.9\u00b0(0.06), 31.0\u00b0(0.37), 34.1\u00b0(0.38), 35.7\u00b0(0.59), 42.2\u00b0(0.58), 44.5\u00b0(0.43), 52.2\u00b0(0.32), 53.4\u00b0(0.07), 58.3\u00b0(0.28), 62.5\u00b0(0.19), 63.1\u00b0(0.16), 64.7\u00b0(0.15), 70.9\u00b0(0.06), 73.5\u00b0(0.07), 75.2\u00b0(0.07), 79.8\u00b0(0.18), 80.4\u00b0(0.2), 82.6\u00b0(0.09), 87.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148934", "output": "4.08 4.08 6.39\n90 90 90\nYb 0.250 0.250 0.685\nYb 0.750 0.750 0.315\nFe 0.750 0.250 0.000\nFe 0.250 0.750 0.000\nSi 0.250 0.250 0.170\nSi 0.750 0.750 0.830"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoPb.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.18), 35.9\u00b0(1.0), 36.7\u00b0(0.06), 40.2\u00b0(0.19), 42.4\u00b0(0.32), 48.8\u00b0(0.06), 59.8\u00b0(0.21), 61.5\u00b0(0.11), 70.3\u00b0(0.13), 73.3\u00b0(0.26), 76.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79552", "output": "4.26 4.26 5.41\n113 113 90\nMo 0.250 0.750 0.500\nMo 0.000 0.000 0.000\nPb 0.750 0.250 0.500\nPb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNiAs2.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.14), 26.2\u00b0(0.12), 28.7\u00b0(0.3), 36.3\u00b0(0.97), 36.9\u00b0(1.0), 39.8\u00b0(0.17), 45.3\u00b0(0.11), 47.8\u00b0(0.05), 52.3\u00b0(0.3), 54.9\u00b0(0.24), 60.6\u00b0(0.13), 65.7\u00b0(0.34), 66.8\u00b0(0.08), 67.6\u00b0(0.13), 75.0\u00b0(0.1), 77.0\u00b0(0.1), 84.1\u00b0(0.06), 88.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183513", "output": "3.50 3.50 6.79\n90 90 90\nSr 0.500 0.500 0.620\nNi 0.000 -0.000 0.983\nAs 0.000 -0.000 0.332\nAs 0.500 0.500 0.074"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce.\nThe XRD pattern shows main peaks at: 30.9\u00b0(0.35), 31.9\u00b0(0.24), 35.5\u00b0(1.0), 45.0\u00b0(0.19), 56.8\u00b0(0.19), 58.0\u00b0(0.27), 66.1\u00b0(0.23), 68.8\u00b0(0.15), 85.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17811", "output": "3.24 3.24 5.79\n90 90 120\nCe 0.333 0.667 0.250\nCe 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCuAg2O4.\nThe XRD pattern shows main peaks at: 14.4\u00b0(0.13), 29.1\u00b0(0.76), 33.2\u00b0(0.09), 34.8\u00b0(0.65), 35.4\u00b0(0.19), 36.2\u00b0(1.0), 37.9\u00b0(0.3), 40.6\u00b0(0.49), 53.0\u00b0(0.59), 59.7\u00b0(0.11), 60.3\u00b0(0.32), 62.6\u00b0(0.23), 64.0\u00b0(0.1), 67.3\u00b0(0.14), 69.2\u00b0(0.12), 71.8\u00b0(0.1), 75.0\u00b0(0.12), 76.9\u00b0(0.07), 81.7\u00b0(0.07), 87.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101153", "output": "2.91 5.43 6.47\n71 90 90\nMn 0.500 0.000 0.500\nCu 0.000 0.500 0.500\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nO 0.500 0.370 0.352\nO 0.000 0.947 0.328\nO 0.500 0.630 0.648\nO 0.000 0.053 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYI.\nThe XRD pattern shows main peaks at: 8.8\u00b0(0.07), 23.4\u00b0(1.0), 26.8\u00b0(0.3), 33.4\u00b0(0.41), 35.9\u00b0(0.55), 43.3\u00b0(0.39), 47.9\u00b0(0.15), 54.0\u00b0(0.21), 55.7\u00b0(0.16), 61.3\u00b0(0.24), 76.5\u00b0(0.06), 79.9\u00b0(0.07), 81.3\u00b0(0.05), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114056", "output": "3.80 3.80 10.00\n90 90 90\nBa 0.000 0.000 0.389\nY 0.000 0.000 0.010\nI 0.000 0.000 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmIn2Rh.\nThe XRD pattern shows main peaks at: 31.5\u00b0(1.0), 33.3\u00b0(0.2), 35.2\u00b0(0.7), 36.8\u00b0(0.26), 37.9\u00b0(0.26), 40.4\u00b0(0.38), 41.4\u00b0(0.37), 41.8\u00b0(0.14), 45.2\u00b0(0.12), 48.0\u00b0(0.09), 56.6\u00b0(0.16), 57.4\u00b0(0.16), 58.8\u00b0(0.09), 60.3\u00b0(0.09), 60.8\u00b0(0.13), 62.9\u00b0(0.09), 67.5\u00b0(0.16), 68.0\u00b0(0.16), 69.4\u00b0(0.1), 83.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17792", "output": "4.36 5.56 8.03\n90 90 113\nSm 0.932 0.863 0.250\nSm 0.068 0.137 0.750\nIn 0.356 0.713 0.550\nIn 0.644 0.287 0.450\nIn 0.356 0.713 0.950\nIn 0.644 0.287 0.050\nRh 0.783 0.565 0.750\nRh 0.217 0.435 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr.\nThe XRD pattern shows main peaks at: 24.5\u00b0(1.0), 25.9\u00b0(0.88), 35.0\u00b0(0.38), 36.0\u00b0(0.68), 44.0\u00b0(0.21), 49.9\u00b0(0.3), 50.3\u00b0(0.14), 51.0\u00b0(0.27), 56.7\u00b0(0.2), 62.4\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16271", "output": "3.91 5.49 5.49\n82 69 69\nSr 0.625 0.250 0.250\nSr 0.375 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc3Ni.\nThe XRD pattern shows main peaks at: 38.8\u00b0(0.25), 41.9\u00b0(0.24), 44.3\u00b0(1.0), 58.4\u00b0(0.15), 70.3\u00b0(0.15), 78.2\u00b0(0.17), 85.3\u00b0(0.18), 87.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189809", "output": "5.36 5.36 4.32\n90 90 120\nNi 0.333 0.667 0.250\nNi 0.667 0.333 0.750\nTc 0.834 0.166 0.250\nTc 0.166 0.834 0.750\nTc 0.834 0.667 0.250\nTc 0.166 0.333 0.750\nTc 0.333 0.166 0.250\nTc 0.667 0.834 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeNbRu2.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.23), 29.5\u00b0(0.16), 42.2\u00b0(1.0), 50.0\u00b0(0.1), 61.3\u00b0(0.15), 77.2\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40546", "output": "4.28 4.28 4.28\n60 60 60\nBe 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd2P3I.\nThe XRD pattern shows main peaks at: 17.4\u00b0(0.14), 23.8\u00b0(0.54), 29.7\u00b0(1.0), 30.5\u00b0(0.08), 32.6\u00b0(0.51), 37.1\u00b0(0.13), 38.2\u00b0(0.14), 43.5\u00b0(0.18), 43.9\u00b0(0.11), 45.5\u00b0(0.2), 46.5\u00b0(0.18), 48.7\u00b0(0.09), 49.8\u00b0(0.16), 54.4\u00b0(0.09), 59.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-163424", "output": "6.30 6.30 7.60\n96 96 96\nCd 0.144 0.856 0.494\nCd 0.639 0.351 0.421\nCd 0.351 0.639 0.921\nCd 0.856 0.144 0.994\nP 0.942 0.552 0.958\nP 0.682 0.589 0.744\nP 0.589 0.682 0.244\nP 0.552 0.942 0.458\nP 0.905 0.813 0.172\nP 0.813 0.905 0.672\nI 0.367 0.128 0.958\nI 0.128 0.367 0.458"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAu.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.72), 32.9\u00b0(0.6), 38.2\u00b0(0.17), 42.9\u00b0(1.0), 47.2\u00b0(0.35), 58.8\u00b0(0.15), 62.3\u00b0(0.27), 65.7\u00b0(0.06), 69.0\u00b0(0.09), 72.3\u00b0(0.21), 75.5\u00b0(0.35), 84.8\u00b0(0.15), 87.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18600", "output": "4.71 4.71 4.71\n90 90 90\nBe 0.154 0.346 0.654\nBe 0.346 0.654 0.154\nBe 0.654 0.154 0.346\nBe 0.846 0.846 0.846\nAu 0.839 0.661 0.339\nAu 0.661 0.339 0.839\nAu 0.339 0.839 0.661\nAu 0.161 0.161 0.161"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmTi2.\nThe XRD pattern shows main peaks at: 21.0\u00b0(0.49), 35.1\u00b0(1.0), 36.8\u00b0(0.71), 42.7\u00b0(0.07), 51.7\u00b0(0.32), 57.6\u00b0(0.06), 65.2\u00b0(0.32), 66.3\u00b0(0.12), 70.1\u00b0(0.2), 78.3\u00b0(0.07), 88.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128768", "output": "4.89 4.89 3.21\n90 90 120\nPm 0.000 0.000 0.000\nTi 0.667 0.333 0.500\nTi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScOs2.\nThe XRD pattern shows main peaks at: 27.5\u00b0(0.24), 39.2\u00b0(1.0), 48.5\u00b0(0.08), 56.7\u00b0(0.16), 64.1\u00b0(0.11), 71.1\u00b0(0.34), 84.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190690", "output": "4.59 4.59 3.25\n90 90 90\nSc 0.500 -0.000 0.500\nOs 0.000 -0.000 0.000\nOs 0.500 0.500 0.000\nZr -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCl4O.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.92), 23.2\u00b0(0.43), 24.1\u00b0(1.0), 33.0\u00b0(0.32), 33.7\u00b0(0.95), 37.1\u00b0(0.84), 41.3\u00b0(0.27), 42.8\u00b0(0.2), 46.1\u00b0(0.16), 47.9\u00b0(0.4), 49.3\u00b0(0.12), 53.5\u00b0(0.2), 53.9\u00b0(0.28), 55.1\u00b0(0.16), 57.9\u00b0(0.44), 64.7\u00b0(0.13), 69.7\u00b0(0.17), 70.8\u00b0(0.19), 72.6\u00b0(0.11), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134578", "output": "5.82 5.82 5.82\n97 97 137\nTl 0.060 0.060 0.000\nCl 0.200 0.729 0.809\nCl -0.080 0.391 0.191\nCl 0.391 0.200 0.471\nCl 0.729 -0.080 0.529\nO 0.560 0.560 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMnSi.\nThe XRD pattern shows main peaks at: 25.0\u00b0(1.0), 31.0\u00b0(0.34), 32.7\u00b0(0.89), 33.4\u00b0(0.58), 36.5\u00b0(0.27), 39.7\u00b0(0.81), 44.5\u00b0(0.58), 51.7\u00b0(0.29), 54.6\u00b0(0.33), 56.3\u00b0(0.4), 58.9\u00b0(0.25), 59.5\u00b0(0.09), 64.7\u00b0(0.18), 71.9\u00b0(0.1), 73.0\u00b0(0.27), 73.5\u00b0(0.07), 74.8\u00b0(0.1), 76.7\u00b0(0.11), 78.7\u00b0(0.2), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-148840", "output": "4.07 4.07 7.38\n90 90 90\nLa 0.250 0.250 0.677\nLa 0.750 0.750 0.323\nMn 0.750 0.250 0.000\nMn 0.250 0.750 0.000\nSi 0.250 0.250 0.175\nSi 0.750 0.750 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPt3.\nThe XRD pattern shows main peaks at: 38.3\u00b0(1.0), 44.5\u00b0(0.51), 64.7\u00b0(0.37), 77.7\u00b0(0.43), 81.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128069", "output": "4.08 4.08 4.08\n90 90 90\nHg 0.000 0.000 0.000\nPt 0.000 0.500 0.500\nPt 0.500 0.000 0.500\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaY2Br.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.06), 26.8\u00b0(0.05), 30.0\u00b0(1.0), 34.2\u00b0(0.4), 36.0\u00b0(0.12), 44.0\u00b0(0.06), 49.2\u00b0(0.15), 50.5\u00b0(0.18), 52.0\u00b0(0.05), 58.7\u00b0(0.3), 62.5\u00b0(0.09), 80.1\u00b0(0.06), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180263", "output": "3.70 3.70 9.98\n90 90 90\nBa 0.500 0.500 0.724\nY -0.000 0.000 0.033\nY 0.500 0.500 0.265\nBr 0.000 0.000 0.478"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Mn.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.16), 29.7\u00b0(0.13), 36.5\u00b0(1.0), 42.4\u00b0(0.48), 47.7\u00b0(0.07), 61.6\u00b0(0.3), 73.8\u00b0(0.33), 77.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37198", "output": "4.26 4.26 4.26\n90 90 90\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.500\nMg 0.000 0.500 0.500\nMn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2TeAs.\nThe XRD pattern shows main peaks at: 22.6\u00b0(0.26), 23.7\u00b0(1.0), 34.9\u00b0(0.08), 38.0\u00b0(0.48), 39.4\u00b0(0.47), 44.6\u00b0(0.16), 45.9\u00b0(0.26), 46.5\u00b0(0.15), 55.9\u00b0(0.15), 61.1\u00b0(0.06), 62.6\u00b0(0.13), 70.6\u00b0(0.14), 71.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105483", "output": "8.31 8.31 8.31\n31 31 31\nIn 0.989 0.989 0.989\nIn 0.508 0.508 0.508\nTe 0.380 0.380 0.380\nAs 0.873 0.873 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr4NiP.\nThe XRD pattern shows main peaks at: 33.5\u00b0(0.14), 35.4\u00b0(1.0), 39.1\u00b0(0.2), 44.0\u00b0(0.24), 44.4\u00b0(0.31), 61.1\u00b0(0.21), 61.8\u00b0(0.15), 67.9\u00b0(0.1), 71.4\u00b0(0.16), 82.0\u00b0(0.06), 82.5\u00b0(0.12), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151743", "output": "6.45 6.45 5.34\n90 90 90\nZr 0.159 0.661 0.000\nZr 0.841 0.339 0.000\nZr 0.339 0.159 0.000\nZr 0.661 0.841 0.000\nZr 0.841 0.661 0.500\nZr 0.159 0.339 0.500\nZr 0.661 0.159 0.500\nZr 0.339 0.841 0.500\nNi 0.000 0.000 0.250\nNi 0.000 0.000 0.750\nP 0.500 0.500 0.250\nP 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm4CrSe7.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.15), 18.1\u00b0(0.18), 23.9\u00b0(1.0), 24.5\u00b0(0.14), 27.5\u00b0(0.17), 31.0\u00b0(0.53), 31.5\u00b0(0.58), 32.4\u00b0(0.63), 33.9\u00b0(0.59), 35.7\u00b0(0.34), 38.1\u00b0(0.2), 39.5\u00b0(0.2), 40.3\u00b0(0.14), 41.4\u00b0(0.48), 43.2\u00b0(0.14), 44.3\u00b0(0.18), 44.8\u00b0(0.17), 45.9\u00b0(0.22), 46.4\u00b0(0.47), 68.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146421", "output": "6.73 6.73 11.88\n74 74 33\nTm 0.686 0.686 0.221\nTm 0.299 0.299 0.810\nTm 0.991 0.991 0.005\nTm 0.120 0.120 0.566\nCr 0.889 0.889 0.424\nSe 0.752 0.752 0.638\nSe 0.277 0.277 0.354\nSe 0.329 0.329 0.055\nSe 0.653 0.653 0.949\nSe 0.028 0.028 0.224\nSe 0.962 0.962 0.782\nSe 0.515 0.515 0.473"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErHg3.\nThe XRD pattern shows main peaks at: 31.4\u00b0(0.22), 36.3\u00b0(1.0), 48.5\u00b0(0.13), 55.8\u00b0(0.18), 65.0\u00b0(0.17), 68.4\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39992", "output": "6.59 6.59 4.98\n90 90 120\nEr 0.333 0.667 0.750\nEr 0.667 0.333 0.250\nHg 0.168 0.336 0.250\nHg 0.664 0.832 0.250\nHg 0.168 0.832 0.250\nHg 0.832 0.664 0.750\nHg 0.336 0.168 0.750\nHg 0.832 0.168 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThB2Ru3.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.25), 32.2\u00b0(0.11), 34.5\u00b0(0.95), 37.3\u00b0(1.0), 43.8\u00b0(0.55), 58.9\u00b0(0.44), 60.0\u00b0(0.1), 65.6\u00b0(0.16), 67.4\u00b0(0.19), 72.8\u00b0(0.3), 77.9\u00b0(0.18), 79.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15169", "output": "5.56 5.56 3.08\n90 90 120\nTh 0.000 0.000 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000\nRu 0.000 0.500 0.500\nRu 0.500 0.500 0.500\nRu 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSrSiHO4.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.06), 20.7\u00b0(0.13), 28.8\u00b0(1.0), 30.1\u00b0(0.43), 30.6\u00b0(0.42), 37.2\u00b0(0.13), 37.6\u00b0(0.14), 38.7\u00b0(0.13), 42.1\u00b0(0.31), 42.7\u00b0(0.14), 46.3\u00b0(0.22), 52.7\u00b0(0.16), 53.4\u00b0(0.27), 54.8\u00b0(0.06), 56.6\u00b0(0.21), 64.1\u00b0(0.06), 73.9\u00b0(0.06), 74.5\u00b0(0.07), 79.2\u00b0(0.06), 82.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36735", "output": "5.81 7.84 5.86\n90 118 90\nRb 0.359 0.231 0.719\nRb 0.641 0.731 0.281\nSr 0.010 0.487 0.006\nSr 0.990 0.987 0.994\nSi 0.688 0.245 0.375\nSi 0.312 0.745 0.625\nH 0.507 0.005 0.462\nH 0.493 0.505 0.538\nO 0.853 0.238 0.215\nO 0.147 0.738 0.785\nO 0.876 0.241 0.693\nO 0.124 0.741 0.307\nO 0.475 0.403 0.287\nO 0.525 0.903 0.713\nO 0.490 0.067 0.300\nO 0.510 0.567 0.700"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAg2Sn.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.27), 26.7\u00b0(0.1), 38.2\u00b0(1.0), 45.1\u00b0(0.12), 55.1\u00b0(0.17), 69.0\u00b0(0.35), 81.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15102", "output": "4.71 4.71 4.71\n60 60 60\nLi 0.000 0.000 0.000\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpN.\nThe XRD pattern shows main peaks at: 29.5\u00b0(1.0), 34.2\u00b0(0.43), 49.1\u00b0(0.43), 58.3\u00b0(0.48), 61.1\u00b0(0.12), 71.9\u00b0(0.07), 79.6\u00b0(0.2), 82.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36342", "output": "3.71 3.71 3.71\n60 60 60\nNp 0.000 0.000 0.000\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4TaBr.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.09), 25.0\u00b0(0.26), 29.4\u00b0(1.0), 30.8\u00b0(0.46), 35.7\u00b0(0.06), 44.1\u00b0(0.12), 46.9\u00b0(0.39), 51.4\u00b0(0.34), 58.0\u00b0(0.05), 60.3\u00b0(0.14), 61.1\u00b0(0.19), 70.0\u00b0(0.06), 72.1\u00b0(0.26), 75.6\u00b0(0.06), 83.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64175", "output": "7.11 7.11 7.11\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nTa 0.000 0.000 0.000\nBr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaSb.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.43), 32.5\u00b0(1.0), 38.4\u00b0(0.24), 46.7\u00b0(0.2), 51.2\u00b0(0.1), 58.1\u00b0(0.39), 62.0\u00b0(0.08), 68.2\u00b0(0.12), 71.8\u00b0(0.07), 77.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66053", "output": "5.50 5.50 5.50\n60 60 60\nBa 0.750 0.750 0.750\nGa 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrNd3.\nThe XRD pattern shows main peaks at: 29.9\u00b0(1.0), 34.7\u00b0(0.47), 49.8\u00b0(0.34), 59.2\u00b0(0.43), 62.1\u00b0(0.12), 73.1\u00b0(0.05), 81.0\u00b0(0.17), 83.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38441", "output": "6.34 6.34 6.34\n131 131 70\nPr 0.000 0.000 0.000\nNd 0.750 0.250 0.500\nNd 0.250 0.750 0.500\nNd 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCd.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.2), 30.9\u00b0(0.36), 34.7\u00b0(0.26), 38.1\u00b0(1.0), 47.1\u00b0(0.24), 59.7\u00b0(0.24), 62.1\u00b0(0.15), 64.3\u00b0(0.06), 71.0\u00b0(0.21), 75.2\u00b0(0.18), 81.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127800", "output": "2.99 2.99 5.79\n90 90 120\nU 0.667 0.333 0.750\nCd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBeRh2.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.6), 41.2\u00b0(0.2), 42.1\u00b0(1.0), 43.2\u00b0(0.21), 51.7\u00b0(0.27), 59.5\u00b0(0.14), 61.3\u00b0(0.06), 68.2\u00b0(0.08), 69.6\u00b0(0.21), 76.1\u00b0(0.08), 78.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71831", "output": "4.87 4.87 4.87\n137 137 61\nTi 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nRh 0.000 0.000 0.000\nRh 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BiMo.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.07), 29.9\u00b0(1.0), 42.8\u00b0(0.19), 53.1\u00b0(0.39), 62.1\u00b0(0.12), 70.5\u00b0(0.16), 86.1\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69280", "output": "5.98 5.98 5.98\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nBi 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSrN.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.27), 25.6\u00b0(0.47), 33.0\u00b0(1.0), 41.4\u00b0(0.09), 45.2\u00b0(0.36), 49.3\u00b0(0.24), 50.0\u00b0(0.14), 52.7\u00b0(0.07), 57.1\u00b0(0.21), 62.9\u00b0(0.16), 69.1\u00b0(0.09), 75.6\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102823", "output": "4.01 4.01 8.73\n90 90 120\nNa 0.667 0.333 0.730\nNa 0.333 0.667 0.230\nSr 0.000 0.000 0.499\nSr 1.000 1.000 -0.001\nN 0.333 0.667 0.616\nN 0.667 0.333 0.116"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAu3.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.11), 31.3\u00b0(0.09), 38.5\u00b0(1.0), 44.8\u00b0(0.51), 50.4\u00b0(0.06), 65.2\u00b0(0.34), 78.4\u00b0(0.38), 82.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126885", "output": "4.05 4.05 4.05\n90 90 90\nCu 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nAu 0.500 0.000 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 44.5\u00b0(0.15), 54.4\u00b0(0.07), 79.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30458", "output": "2.47 2.46 3.59\n80 69 59\nC 0.167 0.667 0.500\nC 0.833 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMnBi2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.13), 21.2\u00b0(0.3), 25.7\u00b0(0.38), 25.9\u00b0(0.4), 28.9\u00b0(0.57), 32.6\u00b0(1.0), 39.4\u00b0(0.48), 39.9\u00b0(0.1), 44.7\u00b0(0.35), 45.2\u00b0(0.1), 47.7\u00b0(0.36), 52.3\u00b0(0.08), 57.0\u00b0(0.18), 63.6\u00b0(0.14), 65.2\u00b0(0.13), 67.2\u00b0(0.23), 75.2\u00b0(0.16), 77.6\u00b0(0.06), 84.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85429", "output": "4.57 4.57 10.41\n90 90 90\nCa 0.750 0.750 0.254\nCa 0.250 0.250 0.746\nMn 0.750 0.250 0.000\nMn 0.250 0.750 0.000\nBi 0.750 0.750 0.841\nBi 0.250 0.750 0.500\nBi 0.750 0.250 0.500\nBi 0.250 0.250 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VCrO4.\nThe XRD pattern shows main peaks at: 24.4\u00b0(1.0), 37.8\u00b0(0.14), 38.2\u00b0(0.14), 41.4\u00b0(0.31), 45.1\u00b0(0.54), 51.9\u00b0(0.22), 57.5\u00b0(0.11), 62.8\u00b0(0.29), 65.7\u00b0(0.14), 80.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122276", "output": "4.02 7.71 5.21\n94 112 105\nLi 0.625 0.875 0.375\nLi 0.125 0.375 0.875\nLi 0.250 0.750 0.750\nLi 0.750 0.250 0.250\nV 0.500 0.500 0.500\nV -0.000 0.000 -0.000\nCr 0.375 0.125 0.625\nCr 0.875 0.625 0.125\nO 0.260 0.240 0.279\nO 0.760 0.740 0.779\nO 0.490 0.010 0.971\nO 0.990 0.510 0.471\nO 0.116 0.884 0.349\nO 0.616 0.384 0.849\nO 0.884 0.116 0.651\nO 0.384 0.616 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4TiO4.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.32), 24.5\u00b0(0.22), 26.6\u00b0(0.14), 28.9\u00b0(0.57), 30.3\u00b0(1.0), 31.9\u00b0(0.14), 32.7\u00b0(0.23), 33.8\u00b0(0.26), 34.9\u00b0(0.72), 42.2\u00b0(0.22), 42.6\u00b0(0.19), 46.2\u00b0(0.24), 48.3\u00b0(0.1), 48.8\u00b0(0.2), 52.1\u00b0(0.3), 54.7\u00b0(0.28), 61.2\u00b0(0.24), 61.7\u00b0(0.1), 63.4\u00b0(0.23), 74.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47586", "output": "6.18 6.18 6.71\n90 90 91\nNa 0.163 0.837 0.500\nNa 0.163 0.837 0.000\nNa 0.559 0.865 0.250\nNa 0.135 0.441 0.750\nNa 0.441 0.135 0.750\nNa 0.865 0.559 0.250\nNa 0.837 0.163 0.000\nNa 0.837 0.163 0.500\nTi 0.330 0.330 0.250\nTi 0.670 0.670 0.750\nO 0.264 0.620 0.250\nO 0.380 0.736 0.750\nO 0.793 0.793 0.977\nO 0.207 0.207 0.477\nO 0.207 0.207 0.023\nO 0.793 0.793 0.523\nO 0.736 0.380 0.750\nO 0.620 0.264 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiB2O6.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.65), 22.0\u00b0(1.0), 24.2\u00b0(0.63), 31.6\u00b0(0.7), 36.2\u00b0(0.29), 37.1\u00b0(0.25), 41.2\u00b0(0.42), 43.5\u00b0(0.2), 44.8\u00b0(0.22), 46.7\u00b0(0.16), 49.5\u00b0(0.14), 52.0\u00b0(0.32), 52.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110732", "output": "5.83 5.83 5.83\n49 49 49\nLi 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nB 0.252 0.252 0.252\nB 0.748 0.748 0.748\nO 0.742 0.037 0.467\nO 0.963 0.533 0.258\nO 0.533 0.258 0.963\nO 0.467 0.742 0.037\nO 0.037 0.467 0.742\nO 0.258 0.963 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2AsPt8.\nThe XRD pattern shows main peaks at: 31.2\u00b0(0.06), 32.3\u00b0(0.05), 35.1\u00b0(0.15), 39.5\u00b0(1.0), 44.7\u00b0(0.36), 61.4\u00b0(0.1), 65.1\u00b0(0.12), 78.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144505", "output": "4.05 4.05 11.31\n90 90 90\nIn 0.500 0.500 0.820\nIn 0.500 0.500 0.180\nAs 0.000 0.000 0.500\nPt 0.500 0.000 0.000\nPt 0.000 0.500 0.000\nPt 0.500 0.000 0.639\nPt 0.000 0.500 0.639\nPt 0.500 0.000 0.361\nPt 0.000 0.500 0.361\nPt 0.000 0.000 0.821\nPt 0.000 0.000 0.179"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbZnRuRh.\nThe XRD pattern shows main peaks at: 41.2\u00b0(1.0), 59.6\u00b0(0.16), 75.0\u00b0(0.32), 89.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190178", "output": "4.39 4.39 4.39\n60 60 60\nRu 0.500 0.500 0.500\nNb 0.250 0.250 0.250\nRh 0.000 -0.000 -0.000\nZn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAu.\nThe XRD pattern shows main peaks at: 19.2\u00b0(0.66), 37.6\u00b0(0.41), 39.3\u00b0(1.0), 45.6\u00b0(0.61), 50.0\u00b0(0.18), 60.4\u00b0(0.11), 66.3\u00b0(0.21), 66.7\u00b0(0.2), 70.2\u00b0(0.15), 79.7\u00b0(0.13), 80.1\u00b0(0.27), 84.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103400", "output": "4.89 4.89 4.89\n33 33 33\nV 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YB3O6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.23), 18.1\u00b0(1.0), 21.9\u00b0(0.62), 22.8\u00b0(0.48), 28.6\u00b0(0.41), 29.1\u00b0(0.89), 29.9\u00b0(0.28), 31.8\u00b0(0.99), 32.7\u00b0(0.37), 36.3\u00b0(0.28), 36.7\u00b0(0.25), 38.3\u00b0(0.18), 42.8\u00b0(0.51), 44.6\u00b0(0.66), 45.8\u00b0(0.7), 48.6\u00b0(0.26), 49.0\u00b0(0.22), 49.5\u00b0(0.29), 51.2\u00b0(0.18), 56.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49969", "output": "6.52 6.31 6.52\n122 103 104\nY 0.291 0.250 0.041\nY 0.709 0.750 0.959\nB 0.724 0.250 0.474\nB 0.835 0.640 0.431\nB 0.709 0.140 0.805\nB 0.291 0.860 0.195\nB 0.165 0.360 0.569\nB 0.276 0.750 0.526\nO 0.301 0.396 0.784\nO 0.112 0.896 0.096\nO 0.282 0.496 0.484\nO 0.282 0.703 0.284\nO 0.718 0.297 0.716\nO 0.512 0.996 0.214\nO 0.888 0.104 0.904\nO 0.699 0.604 0.216\nO 0.488 0.004 0.786\nO 0.919 0.203 0.421\nO 0.718 0.504 0.516\nO 0.081 0.797 0.579"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2PtPb.\nThe XRD pattern shows main peaks at: 25.7\u00b0(1.0), 39.8\u00b0(0.79), 43.1\u00b0(0.13), 47.8\u00b0(0.21), 55.0\u00b0(0.26), 60.2\u00b0(0.1), 64.0\u00b0(0.17), 66.2\u00b0(0.15), 69.9\u00b0(0.07), 75.8\u00b0(0.05), 76.7\u00b0(0.11), 80.2\u00b0(0.08), 83.5\u00b0(0.2), 85.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64962", "output": "4.99 4.99 4.99\n135 135 65\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nPt 0.750 0.250 0.500\nPb 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyErAg2.\nThe XRD pattern shows main peaks at: 35.3\u00b0(1.0), 50.8\u00b0(0.18), 63.4\u00b0(0.36), 74.7\u00b0(0.11), 85.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110772", "output": "5.08 5.08 5.08\n59 59 59\nDy 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnGa2S4.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.3), 14.3\u00b0(0.19), 19.5\u00b0(0.42), 24.1\u00b0(0.16), 26.6\u00b0(0.37), 27.6\u00b0(1.0), 28.9\u00b0(0.73), 30.4\u00b0(0.36), 31.2\u00b0(0.61), 39.1\u00b0(0.1), 39.7\u00b0(0.13), 40.3\u00b0(0.53), 47.6\u00b0(0.6), 49.3\u00b0(0.31), 52.0\u00b0(0.22), 52.7\u00b0(0.5), 56.6\u00b0(0.23), 58.2\u00b0(0.17), 74.5\u00b0(0.16), 83.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106351", "output": "3.70 6.18 6.70\n90 90 90\nMn 0.000 0.370 0.353\nGa 0.500 0.900 0.144\nGa 0.500 0.352 0.832\nS 0.000 0.985 0.342\nS 0.000 0.515 0.682\nS 0.500 0.511 0.157\nS 0.500 0.992 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2S3.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.25), 15.6\u00b0(0.55), 18.8\u00b0(0.45), 20.6\u00b0(0.09), 21.4\u00b0(0.19), 25.3\u00b0(0.4), 26.4\u00b0(0.42), 28.3\u00b0(0.2), 30.1\u00b0(0.56), 31.6\u00b0(1.0), 34.3\u00b0(0.25), 39.1\u00b0(0.17), 41.8\u00b0(0.08), 43.5\u00b0(0.15), 48.7\u00b0(0.22), 50.1\u00b0(0.3), 52.1\u00b0(0.14), 52.9\u00b0(0.12), 56.3\u00b0(0.28), 63.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142209", "output": "10.59 6.62 6.74\n89 90 90\nP 0.110 0.752 0.268\nP 0.610 0.248 0.732\nP 0.890 0.248 0.732\nP 0.390 0.752 0.268\nP 0.250 0.793 0.525\nP 0.750 0.207 0.475\nP 0.250 0.313 0.390\nP 0.750 0.687 0.610\nS 0.750 0.145 0.942\nS 0.250 0.855 0.058\nS 0.412 0.431 0.238\nS 0.912 0.569 0.762\nS 0.588 0.569 0.762\nS 0.050 0.103 0.750\nS 0.950 0.897 0.250\nS 0.450 0.103 0.750\nS 0.250 0.509 0.652\nS 0.550 0.897 0.250\nS 0.088 0.431 0.238\nS 0.750 0.491 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Al.\nThe XRD pattern shows main peaks at: 33.1\u00b0(0.25), 33.5\u00b0(0.12), 35.6\u00b0(0.4), 37.8\u00b0(1.0), 38.1\u00b0(0.51), 49.4\u00b0(0.15), 58.9\u00b0(0.09), 59.7\u00b0(0.18), 65.4\u00b0(0.2), 70.8\u00b0(0.11), 71.5\u00b0(0.2), 72.4\u00b0(0.14), 73.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79174", "output": "6.19 3.13 5.04\n90 90 120\nMg 0.667 0.667 0.250\nMg 0.329 0.329 0.750\nMg 0.837 0.337 0.750\nAl 0.166 0.666 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3O2F2.\nThe XRD pattern shows main peaks at: 17.7\u00b0(0.55), 23.7\u00b0(0.48), 24.3\u00b0(0.31), 29.7\u00b0(0.3), 33.7\u00b0(0.64), 34.4\u00b0(0.19), 35.2\u00b0(0.99), 35.6\u00b0(1.0), 38.9\u00b0(0.23), 43.4\u00b0(0.72), 44.4\u00b0(0.16), 48.7\u00b0(0.35), 51.2\u00b0(0.31), 57.1\u00b0(0.15), 58.5\u00b0(0.16), 61.0\u00b0(0.17), 61.8\u00b0(0.2), 64.7\u00b0(0.26), 68.8\u00b0(0.19), 75.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162455", "output": "5.58 6.02 5.32\n90 115 90\nCu 0.000 0.500 0.500\nCu 0.000 -0.000 -0.000\nCu 0.455 0.113 0.744\nCu 0.545 0.613 0.756\nCu 0.455 0.387 0.244\nCu 0.545 0.887 0.256\nO 0.322 0.373 0.531\nO 0.678 0.873 0.969\nO 0.322 0.127 0.031\nO 0.678 0.627 0.469\nF 0.215 0.616 0.883\nF 0.215 0.884 0.383\nF 0.785 0.116 0.617\nF 0.785 0.384 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZnF6.\nThe XRD pattern shows main peaks at: 24.7\u00b0(1.0), 34.0\u00b0(0.29), 36.5\u00b0(0.09), 41.9\u00b0(0.23), 44.6\u00b0(0.12), 50.7\u00b0(0.15), 55.4\u00b0(0.3), 59.0\u00b0(0.17), 64.1\u00b0(0.08), 65.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8352", "output": "5.31 5.31 5.31\n55 55 55\nMn 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nF 0.374 0.094 0.768\nF 0.094 0.768 0.374\nF 0.232 0.626 0.906\nF 0.906 0.232 0.626\nF 0.626 0.906 0.232\nF 0.768 0.374 0.094"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3RhN3.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.61), 22.8\u00b0(0.71), 28.2\u00b0(0.35), 30.4\u00b0(0.19), 33.6\u00b0(1.0), 36.3\u00b0(0.52), 37.6\u00b0(0.19), 42.0\u00b0(0.43), 42.9\u00b0(0.33), 46.6\u00b0(0.16), 52.1\u00b0(0.11), 53.3\u00b0(0.13), 57.4\u00b0(0.25), 63.6\u00b0(0.15), 65.2\u00b0(0.11), 67.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142020", "output": "7.30 7.30 4.95\n90 90 119\nCa 0.906 0.638 0.250\nCa 0.733 0.094 0.250\nCa 0.362 0.267 0.250\nCa 0.094 0.362 0.750\nCa 0.267 0.906 0.750\nCa 0.638 0.733 0.750\nRh 0.667 0.333 0.750\nRh 0.333 0.667 0.250\nN 0.902 0.615 0.750\nN 0.712 0.098 0.750\nN 0.385 0.288 0.750\nN 0.098 0.385 0.250\nN 0.288 0.902 0.250\nN 0.615 0.712 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiB2W2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.29), 30.6\u00b0(0.19), 34.1\u00b0(0.53), 39.4\u00b0(0.35), 42.8\u00b0(1.0), 47.2\u00b0(0.14), 47.7\u00b0(0.14), 50.6\u00b0(0.13), 57.4\u00b0(0.14), 63.5\u00b0(0.13), 68.0\u00b0(0.08), 69.1\u00b0(0.07), 71.8\u00b0(0.12), 72.7\u00b0(0.12), 73.8\u00b0(0.21), 74.3\u00b0(0.16), 77.4\u00b0(0.07), 86.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63765", "output": "4.52 4.52 4.52\n138 119 76\nNi 0.000 0.000 0.000\nB 0.701 0.500 0.201\nB 0.299 0.500 0.799\nW 0.701 0.201 0.500\nW 0.299 0.799 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3PO4.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.11), 19.9\u00b0(0.3), 20.8\u00b0(0.31), 22.2\u00b0(0.13), 30.2\u00b0(0.95), 32.8\u00b0(0.71), 34.5\u00b0(1.0), 45.2\u00b0(0.33), 53.8\u00b0(0.36), 59.7\u00b0(0.41), 64.4\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53385", "output": "5.46 5.90 6.84\n90 90 89\nNa 0.506 0.931 0.255\nNa 0.509 0.401 -0.001\nNa 0.006 0.575 0.243\nNa 0.006 0.575 0.755\nNa 0.506 0.931 0.743\nNa 0.009 0.105 0.499\nP -0.001 0.071 0.999\nP 0.499 0.434 0.499\nO 0.589 0.184 0.499\nO 0.714 0.066 0.999\nO 0.594 0.558 0.686\nO 0.594 0.558 0.312\nO 0.089 0.322 0.999\nO 0.094 0.948 0.186\nO 0.094 0.948 0.812\nO 0.214 0.440 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTmCd2.\nThe XRD pattern shows main peaks at: 34.4\u00b0(1.0), 49.5\u00b0(0.2), 61.7\u00b0(0.4), 72.6\u00b0(0.12), 82.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110434", "output": "5.21 5.21 5.21\n60 60 60\nHo 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nCd 0.750 0.750 0.750\nCd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGaPS.\nThe XRD pattern shows main peaks at: 28.2\u00b0(1.0), 32.7\u00b0(0.15), 47.0\u00b0(0.56), 55.7\u00b0(0.43), 68.6\u00b0(0.1), 75.8\u00b0(0.12), 87.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109125", "output": "6.71 6.71 6.71\n33 33 33\nZn 0.002 0.002 0.002\nGa 0.499 0.499 0.499\nP 0.126 0.126 0.126\nS 0.624 0.624 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y10Si3Ge3.\nThe XRD pattern shows main peaks at: 24.3\u00b0(0.07), 27.9\u00b0(0.08), 30.5\u00b0(0.17), 32.3\u00b0(0.22), 35.3\u00b0(1.0), 36.8\u00b0(0.25), 51.9\u00b0(0.14), 54.4\u00b0(0.17), 58.1\u00b0(0.11), 70.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168874", "output": "6.38 8.45 8.46\n119 90 90\nY 0.498 0.333 0.667\nY 0.498 0.667 0.333\nY 0.002 0.667 0.333\nY 0.002 0.333 0.667\nY 0.750 0.243 -0.000\nY 0.750 0.757 0.757\nY 0.750 0.000 0.243\nY 0.250 0.757 -0.000\nY 0.250 0.243 0.243\nY 0.250 1.000 0.757\nSi 0.250 0.394 -0.000\nSi 0.250 0.606 0.606\nSi 0.250 -0.000 0.394\nGe 0.750 0.606 -0.000\nGe 0.750 0.394 0.394\nGe 0.750 0.000 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbCl.\nThe XRD pattern shows main peaks at: 17.2\u00b0(0.79), 25.6\u00b0(0.54), 30.0\u00b0(1.0), 31.0\u00b0(0.41), 34.8\u00b0(0.15), 39.9\u00b0(0.94), 43.7\u00b0(0.17), 52.6\u00b0(0.07), 53.3\u00b0(0.2), 60.1\u00b0(0.28), 61.8\u00b0(0.26), 62.4\u00b0(0.13), 68.6\u00b0(0.2), 78.2\u00b0(0.14), 86.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115912", "output": "5.95 5.95 3.48\n90 90 120\nRb 0.667 0.333 0.000\nPb 0.333 0.667 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAg2SbSe4.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.1), 30.9\u00b0(0.5), 31.4\u00b0(1.0), 44.7\u00b0(0.67), 45.0\u00b0(0.36), 55.6\u00b0(0.38), 64.5\u00b0(0.05), 65.5\u00b0(0.11), 73.5\u00b0(0.14), 74.2\u00b0(0.16), 82.8\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-99983", "output": "7.05 7.05 7.05\n132 132 69\nIn 0.000 0.000 0.000\nAg 0.500 0.500 -0.000\nAg 0.250 0.750 0.500\nSb 0.750 0.250 0.500\nSe 0.000 0.500 0.500\nSe 0.754 0.754 0.000\nSe 0.500 -0.000 0.500\nSe 0.246 0.246 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdTe.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.27), 22.1\u00b0(0.1), 31.5\u00b0(1.0), 37.1\u00b0(0.16), 45.1\u00b0(0.16), 49.5\u00b0(0.06), 56.1\u00b0(0.38), 59.8\u00b0(0.05), 65.8\u00b0(0.11), 69.2\u00b0(0.05), 74.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66402", "output": "5.68 5.68 5.68\n60 60 60\nBa 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe XRD pattern shows main peaks at: 10.8\u00b0(1.0), 21.6\u00b0(0.17), 25.0\u00b0(0.26), 29.4\u00b0(0.17), 32.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34540", "output": "9.61 9.61 9.61\n117 117 117\nSi 0.817 0.683 0.250\nSi 0.183 0.317 0.750\nSi 0.250 0.817 0.683\nSi 0.750 0.183 0.317\nSi 0.683 0.250 0.817\nSi 0.317 0.750 0.183\nO -0.000 -0.000 0.500\nO 0.750 0.490 0.010\nO 0.510 0.990 0.250\nO 0.500 -0.000 0.000\nO 0.250 0.510 0.990\nO 0.010 0.750 0.490\nO 0.490 0.010 0.750\nO 0.000 0.500 -0.000\nO 0.990 0.250 0.510\nO 0.000 0.500 0.500\nO 0.500 -0.000 0.500\nO 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2ScB6C3.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.46), 24.7\u00b0(0.26), 27.0\u00b0(0.88), 29.2\u00b0(0.21), 36.9\u00b0(1.0), 40.2\u00b0(0.12), 41.7\u00b0(0.1), 47.7\u00b0(0.22), 49.1\u00b0(0.09), 50.6\u00b0(0.08), 54.4\u00b0(0.29), 55.6\u00b0(0.15), 58.2\u00b0(0.22), 61.7\u00b0(0.19), 72.0\u00b0(0.14), 76.2\u00b0(0.11), 78.5\u00b0(0.1), 81.5\u00b0(0.19), 86.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137642", "output": "6.61 6.61 3.61\n90 90 120\nTh 0.333 0.667 0.000\nTh 0.667 0.333 0.000\nSc 0.000 0.000 0.000\nB 0.272 0.000 0.500\nB 0.728 -0.000 0.500\nB 0.000 0.272 0.500\nB -0.000 0.728 0.500\nB 0.728 0.728 0.500\nB 0.272 0.272 0.500\nC 0.500 0.000 0.500\nC -0.000 0.500 0.500\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V5B6.\nThe XRD pattern shows main peaks at: 30.4\u00b0(0.28), 33.9\u00b0(0.06), 36.9\u00b0(0.81), 42.6\u00b0(0.3), 44.4\u00b0(1.0), 45.3\u00b0(0.63), 52.5\u00b0(0.11), 60.6\u00b0(0.16), 62.5\u00b0(0.15), 73.1\u00b0(0.17), 76.9\u00b0(0.06), 80.5\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140292", "output": "10.72 10.72 3.05\n90 90 164\nV 0.806 0.194 0.500\nV 0.194 0.806 0.500\nV 0.617 0.383 0.000\nV 0.383 0.617 0.000\nV 0.000 0.000 0.000\nB 0.915 0.085 0.500\nB 0.085 0.915 0.500\nB 0.541 0.459 0.500\nB 0.459 0.541 0.500\nB 0.726 0.274 0.000\nB 0.274 0.726 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NaGaBr6.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.14), 16.4\u00b0(0.08), 23.3\u00b0(0.07), 28.6\u00b0(1.0), 33.2\u00b0(0.92), 47.6\u00b0(0.64), 56.5\u00b0(0.41), 59.3\u00b0(0.21), 69.6\u00b0(0.09), 79.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109830", "output": "7.64 7.64 7.64\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nBr 0.763 0.237 0.237\nBr 0.237 0.237 0.763\nBr 0.237 0.763 0.763\nBr 0.237 0.763 0.237\nBr 0.763 0.237 0.763\nBr 0.763 0.763 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPdAu2.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.28), 31.8\u00b0(0.75), 36.5\u00b0(0.52), 37.2\u00b0(1.0), 39.9\u00b0(0.07), 40.7\u00b0(0.13), 49.2\u00b0(0.46), 49.8\u00b0(0.93), 66.1\u00b0(0.2), 67.7\u00b0(0.09), 75.3\u00b0(0.26), 76.7\u00b0(0.12), 77.4\u00b0(0.06), 79.4\u00b0(0.12), 86.2\u00b0(0.09), 88.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81103", "output": "11.24 6.29 6.29\n25 26 26\nCd 0.500 -0.000 -0.000\nPd 0.000 0.000 0.000\nAu 0.757 0.000 -0.000\nAu 0.243 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2NbSn.\nThe XRD pattern shows main peaks at: 27.1\u00b0(0.2), 38.7\u00b0(1.0), 47.8\u00b0(0.06), 55.8\u00b0(0.17), 63.1\u00b0(0.09), 70.0\u00b0(0.34), 82.9\u00b0(0.11), 89.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193868", "output": "4.66 4.66 4.66\n60 60 60\nNb -0.000 -0.000 0.000\nSn 0.500 0.500 0.500\nTi 0.250 0.250 0.250\nTi 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaTl2.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.58), 33.3\u00b0(1.0), 41.0\u00b0(0.19), 47.8\u00b0(0.18), 53.8\u00b0(0.28), 59.4\u00b0(0.37), 69.8\u00b0(0.11), 74.8\u00b0(0.14), 79.6\u00b0(0.17), 84.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38516", "output": "5.39 5.39 5.39\n60 60 60\nNa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nTl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiTc.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.99), 31.3\u00b0(0.2), 37.3\u00b0(0.33), 40.6\u00b0(1.0), 47.8\u00b0(0.15), 49.5\u00b0(0.49), 62.1\u00b0(0.16), 67.2\u00b0(0.15), 69.4\u00b0(0.1), 76.0\u00b0(0.09), 77.7\u00b0(0.14), 81.5\u00b0(0.12), 86.6\u00b0(0.16), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74352", "output": "2.79 2.79 5.71\n90 90 120\nBe 0.000 0.000 -0.000\nSi 0.333 0.667 0.328\nTc 0.667 0.333 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnO2.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.27), 25.5\u00b0(1.0), 33.2\u00b0(0.09), 38.0\u00b0(0.07), 39.8\u00b0(0.06), 43.7\u00b0(0.33), 44.7\u00b0(0.22), 48.1\u00b0(0.13), 57.4\u00b0(0.22), 67.0\u00b0(0.16), 72.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-103153", "output": "4.73 4.73 5.13\n82 62 73\nLi 0.948 0.250 0.603\nLi 0.448 0.750 0.603\nLi 0.552 0.250 0.397\nLi 0.052 0.750 0.397\nMn 0.750 0.750 -0.000\nMn 0.250 0.250 0.000\nO 0.145 0.500 0.710\nO 0.645 0.000 0.710\nO 0.355 -0.000 0.290\nO 0.855 0.500 0.290"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGe.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.27), 25.5\u00b0(1.0), 33.9\u00b0(0.08), 36.4\u00b0(0.06), 40.9\u00b0(0.33), 42.9\u00b0(0.54), 48.8\u00b0(0.33), 52.3\u00b0(0.14), 59.2\u00b0(0.1), 68.5\u00b0(0.06), 75.9\u00b0(0.14), 80.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22460", "output": "5.71 7.54 7.54\n81 67 67\nLi 0.466 0.194 0.536\nLi 0.002 0.964 0.194\nLi 0.160 0.536 0.306\nLi 0.196 0.306 0.964\nLi 0.534 0.806 0.464\nLi -0.002 0.036 0.806\nLi 0.840 0.464 0.694\nLi 0.804 0.694 0.036\nGe 0.061 0.159 0.448\nGe 0.509 0.052 0.159\nGe 0.721 0.448 0.341\nGe 0.668 0.341 0.052\nGe 0.939 0.841 0.552\nGe 0.491 0.948 0.841\nGe 0.279 0.552 0.659\nGe 0.332 0.659 0.948"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba5Sb3.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.11), 22.9\u00b0(0.23), 25.1\u00b0(0.16), 27.0\u00b0(0.27), 29.0\u00b0(1.0), 29.4\u00b0(0.99), 30.7\u00b0(0.64), 38.9\u00b0(0.18), 42.7\u00b0(0.22), 44.5\u00b0(0.32), 46.8\u00b0(0.27), 47.8\u00b0(0.13), 57.1\u00b0(0.19), 57.8\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22458", "output": "10.10 10.10 7.75\n90 90 120\nBa 0.743 0.000 0.250\nBa 0.257 -0.000 0.750\nBa 0.743 0.743 0.750\nBa 0.000 0.743 0.250\nBa 0.257 0.257 0.250\nBa -0.000 0.257 0.750\nBa 0.333 0.667 0.500\nBa 0.667 0.333 0.000\nBa 0.667 0.333 0.500\nBa 0.333 0.667 0.000\nSb 0.000 0.390 0.250\nSb 0.390 0.390 0.750\nSb 0.610 -0.000 0.750\nSb 0.390 0.000 0.250\nSb 0.610 0.610 0.250\nSb -0.000 0.610 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSnRu2.\nThe XRD pattern shows main peaks at: 39.6\u00b0(1.0), 57.2\u00b0(0.17), 71.8\u00b0(0.35), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40091", "output": "4.55 4.55 4.55\n60 60 60\nHf 0.250 0.250 0.250\nSn 0.750 0.750 0.750\nRu 0.000 0.000 0.000\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPSe.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.22), 30.0\u00b0(1.0), 38.5\u00b0(0.43), 41.2\u00b0(0.12), 47.1\u00b0(0.06), 49.6\u00b0(0.26), 57.6\u00b0(0.24), 64.5\u00b0(0.24), 68.2\u00b0(0.1), 69.7\u00b0(0.08), 81.2\u00b0(0.06), 84.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183599", "output": "4.67 4.67 4.39\n90 90 120\nBa -0.000 0.000 0.000\nP 0.333 0.667 0.500\nSe 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNiGe2.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.05), 30.3\u00b0(0.23), 32.4\u00b0(0.06), 34.0\u00b0(1.0), 38.9\u00b0(0.34), 40.6\u00b0(0.06), 42.7\u00b0(0.5), 48.9\u00b0(0.12), 54.3\u00b0(0.14), 55.8\u00b0(0.18), 59.2\u00b0(0.18), 62.0\u00b0(0.2), 66.9\u00b0(0.08), 69.8\u00b0(0.05), 71.4\u00b0(0.12), 72.6\u00b0(0.14), 88.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92214", "output": "4.24 4.23 8.56\n104 90 90\nCe 0.250 0.892 0.784\nCe 0.750 0.108 0.216\nNi 0.250 0.682 0.363\nNi 0.750 0.318 0.637\nGe 0.750 0.458 0.916\nGe 0.250 0.542 0.084\nGe 0.750 0.750 0.500\nGe 0.250 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNO3.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.23), 25.1\u00b0(1.0), 30.7\u00b0(0.36), 36.8\u00b0(0.19), 40.4\u00b0(0.28), 41.3\u00b0(0.24), 48.7\u00b0(0.2), 51.4\u00b0(0.13), 54.6\u00b0(0.07), 61.3\u00b0(0.07), 61.9\u00b0(0.06), 64.7\u00b0(0.07), 68.1\u00b0(0.07), 69.9\u00b0(0.07), 70.7\u00b0(0.06), 78.4\u00b0(0.06), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52489", "output": "4.72 4.72 4.72\n103 76 103\nRb 0.500 0.500 0.500\nN 0.000 0.000 0.000\nO -0.000 0.218 0.218\nO 0.218 0.000 0.782\nO 0.782 0.782 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTcO3.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.88), 33.0\u00b0(1.0), 47.3\u00b0(0.44), 53.3\u00b0(0.35), 58.9\u00b0(0.39), 69.2\u00b0(0.24), 74.0\u00b0(0.16), 78.8\u00b0(0.16), 88.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162106", "output": "3.84 3.84 3.84\n90 90 90\nNa -0.000 -0.000 0.000\nTc 0.500 0.500 0.500\nO 0.500 0.500 -0.000\nO 0.500 -0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe XRD pattern shows main peaks at: 26.4\u00b0(1.0), 37.6\u00b0(0.83), 46.4\u00b0(0.15), 54.3\u00b0(0.19), 61.3\u00b0(0.25), 67.8\u00b0(0.16), 68.1\u00b0(0.16), 80.4\u00b0(0.08), 86.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104796", "output": "4.76 4.80 6.76\n90 90 90\nRb 0.000 0.500 0.750\nRb 0.000 0.500 0.250\nRb 0.500 0.000 0.250\nRb 0.500 -0.000 0.750\nO 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSiPd.\nThe XRD pattern shows main peaks at: 23.5\u00b0(0.16), 26.6\u00b0(0.21), 33.8\u00b0(0.29), 34.4\u00b0(1.0), 37.9\u00b0(0.1), 39.4\u00b0(0.14), 41.4\u00b0(0.41), 54.8\u00b0(0.16), 56.6\u00b0(0.11), 57.3\u00b0(0.06), 58.4\u00b0(0.08), 63.0\u00b0(0.05), 66.6\u00b0(0.16), 67.4\u00b0(0.07), 70.8\u00b0(0.09), 73.6\u00b0(0.08), 78.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166115", "output": "4.37 7.20 7.54\n90 90 90\nSm 0.750 0.503 0.203\nSm 0.750 0.003 0.297\nSm 0.250 0.497 0.797\nSm 0.250 -0.003 0.703\nSi 0.750 0.197 0.911\nSi 0.750 0.697 0.589\nSi 0.250 0.803 0.089\nSi 0.250 0.303 0.411\nPd 0.750 0.306 0.582\nPd 0.750 0.806 0.918\nPd 0.250 0.694 0.418\nPd 0.250 0.194 0.082"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2S2O.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.38), 25.8\u00b0(0.29), 26.7\u00b0(0.42), 27.3\u00b0(0.52), 28.6\u00b0(0.11), 29.6\u00b0(0.61), 30.8\u00b0(1.0), 33.5\u00b0(0.13), 35.8\u00b0(0.2), 38.2\u00b0(0.14), 39.4\u00b0(0.29), 40.2\u00b0(0.26), 42.4\u00b0(0.26), 43.4\u00b0(0.21), 44.4\u00b0(0.14), 46.1\u00b0(0.18), 52.0\u00b0(0.18), 56.1\u00b0(0.21), 57.4\u00b0(0.16), 58.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-96632", "output": "6.77 6.78 8.15\n90 99 90\nTm 0.176 0.354 0.425\nTm 0.824 0.646 0.575\nTm 0.676 0.146 0.425\nTm 0.251 0.446 0.862\nTm 0.249 0.946 0.138\nTm 0.749 0.554 0.138\nTm 0.751 0.054 0.862\nTm 0.324 0.854 0.575\nS 0.419 0.631 0.318\nS 0.081 0.131 0.682\nS 0.581 0.369 0.682\nS 0.969 0.722 0.924\nS 0.531 0.222 0.076\nS 0.031 0.278 0.076\nS 0.469 0.778 0.924\nS 0.919 0.869 0.318\nO 0.650 0.913 0.617\nO 0.850 0.413 0.383\nO 0.350 0.087 0.383\nO 0.150 0.587 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaGe2Pd2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.16), 30.1\u00b0(0.08), 33.5\u00b0(0.48), 34.8\u00b0(1.0), 43.0\u00b0(0.42), 48.9\u00b0(0.23), 55.6\u00b0(0.23), 56.3\u00b0(0.1), 62.1\u00b0(0.12), 62.5\u00b0(0.15), 67.2\u00b0(0.18), 72.8\u00b0(0.09), 73.5\u00b0(0.23), 83.2\u00b0(0.05), 88.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155577", "output": "5.98 5.98 5.98\n138 138 59\nPa 0.000 0.000 0.000\nGe 0.384 0.384 0.000\nGe 0.616 0.616 -0.000\nPd 0.750 0.250 0.500\nPd 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl5Te3.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.17), 29.9\u00b0(1.0), 30.8\u00b0(0.93), 33.7\u00b0(0.16), 41.0\u00b0(0.1), 41.6\u00b0(0.08), 44.1\u00b0(0.27), 45.8\u00b0(0.05), 48.5\u00b0(0.09), 50.6\u00b0(0.09), 52.6\u00b0(0.11), 54.2\u00b0(0.27), 58.5\u00b0(0.07), 64.2\u00b0(0.07), 72.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154240", "output": "9.20 9.20 9.20\n120 120 89\nTl 0.461 0.024 0.195\nTl 0.829 0.266 0.805\nTl 0.976 0.171 0.437\nTl 0.734 0.539 0.563\nTl 0.539 0.975 0.804\nTl 0.172 0.735 0.196\nTl 0.025 0.828 0.563\nTl 0.265 0.461 0.437\nTl 0.254 0.254 0.000\nTl 0.746 0.746 0.000\nTe 0.815 0.389 0.205\nTe 0.184 0.610 0.795\nTe 0.611 0.816 0.426\nTe 0.390 0.185 0.574\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSnO2.\nThe XRD pattern shows main peaks at: 9.9\u00b0(0.2), 19.9\u00b0(0.55), 24.3\u00b0(0.33), 24.7\u00b0(0.26), 28.9\u00b0(0.19), 29.7\u00b0(1.0), 30.1\u00b0(0.48), 30.4\u00b0(0.96), 31.4\u00b0(0.67), 31.8\u00b0(0.85), 33.9\u00b0(0.21), 34.3\u00b0(0.67), 35.2\u00b0(0.35), 44.3\u00b0(0.29), 45.5\u00b0(0.63), 51.8\u00b0(0.19), 55.8\u00b0(0.25), 56.4\u00b0(0.27), 57.0\u00b0(0.23), 57.4\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9251", "output": "3.40 7.97 8.95\n91 94 91\nZn 0.279 0.619 0.948\nZn 0.697 0.353 0.072\nZn 0.779 0.873 0.138\nZn 0.197 0.099 0.882\nSn -0.085 0.371 0.688\nSn 0.640 0.835 0.683\nSn 0.336 0.137 0.338\nSn 0.061 0.601 0.332\nO 0.421 0.406 0.263\nO 0.667 0.121 0.765\nO 0.309 0.851 0.255\nO 0.554 0.566 0.757\nO 0.152 0.344 0.939\nO 0.180 0.850 0.850\nO 0.823 0.628 0.081\nO 0.795 0.122 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeO2.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.18), 31.9\u00b0(0.41), 35.1\u00b0(0.25), 38.7\u00b0(1.0), 48.2\u00b0(0.81), 48.7\u00b0(0.16), 50.5\u00b0(0.91), 61.0\u00b0(0.2), 61.4\u00b0(0.43), 72.8\u00b0(0.13), 74.2\u00b0(0.22), 83.1\u00b0(0.07), 87.0\u00b0(0.13), 88.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138169", "output": "2.56 2.56 5.61\n90 90 90\nNa 0.500 0.500 0.588\nBe 0.000 0.000 0.077\nO 0.000 0.000 0.360\nO 0.500 0.500 0.985"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCO3.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.06), 24.4\u00b0(1.0), 28.0\u00b0(0.63), 39.6\u00b0(0.24), 40.4\u00b0(0.22), 46.7\u00b0(0.19), 47.4\u00b0(0.35), 48.5\u00b0(0.1), 49.9\u00b0(0.29), 57.9\u00b0(0.18), 62.6\u00b0(0.07), 64.3\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85763", "output": "7.93 7.93 7.93\n32 32 32\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nC 0.250 0.250 0.250\nC 0.750 0.750 0.750\nO 0.250 0.750 0.750\nO 0.750 0.250 0.250\nO 0.250 0.750 0.250\nO 0.250 0.250 0.750\nO 0.750 0.250 0.750\nO 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGaSn.\nThe XRD pattern shows main peaks at: 19.0\u00b0(0.1), 26.5\u00b0(0.31), 29.4\u00b0(1.0), 39.1\u00b0(0.69), 43.8\u00b0(0.07), 47.9\u00b0(0.07), 49.7\u00b0(0.25), 63.5\u00b0(0.06), 65.0\u00b0(0.22), 70.9\u00b0(0.13), 84.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22374", "output": "4.60 4.60 18.69\n90 90 120\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.750\nSr 0.000 0.000 0.500\nSr 0.000 0.000 0.250\nGa 0.667 0.333 0.162\nGa 0.333 0.667 0.662\nGa 0.667 0.333 0.338\nGa 0.333 0.667 0.838\nSn 0.333 0.667 0.385\nSn 0.667 0.333 0.885\nSn 0.667 0.333 0.615\nSn 0.333 0.667 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScIr.\nThe XRD pattern shows main peaks at: 9.5\u00b0(1.0), 16.8\u00b0(0.78), 19.3\u00b0(0.85), 23.8\u00b0(0.37), 25.6\u00b0(0.47), 30.7\u00b0(0.12), 33.5\u00b0(0.16), 33.9\u00b0(0.15), 35.3\u00b0(0.18), 37.6\u00b0(0.11), 38.0\u00b0(0.22), 39.3\u00b0(0.3), 42.4\u00b0(0.16), 42.9\u00b0(0.11), 45.9\u00b0(0.13), 48.4\u00b0(0.12), 52.3\u00b0(0.08), 55.3\u00b0(0.13), 55.8\u00b0(0.1), 63.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118573", "output": "5.29 5.29 9.31\n90 90 90\nLi 0.000 0.000 -0.003\nSc 0.000 0.000 0.452\nIr 0.000 0.000 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr3Sc.\nThe XRD pattern shows main peaks at: 19.7\u00b0(0.07), 28.0\u00b0(0.06), 34.5\u00b0(1.0), 40.0\u00b0(0.54), 57.8\u00b0(0.32), 69.1\u00b0(0.4), 72.6\u00b0(0.1), 86.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188490", "output": "4.51 4.51 4.51\n90 90 90\nSc 0.000 0.000 0.000\nZr 0.000 0.500 0.500\nZr 0.500 0.000 0.500\nZr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSbPd.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 39.2\u00b0(0.56), 46.5\u00b0(0.12), 51.6\u00b0(0.25), 62.4\u00b0(0.3), 66.7\u00b0(0.23), 71.1\u00b0(0.1), 84.4\u00b0(0.06), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35065", "output": "4.59 4.59 7.82\n90 90 119\nSm 0.000 0.000 0.500\nSm 0.000 0.000 0.000\nSb 0.333 0.667 0.250\nSb 0.667 0.333 0.750\nPd 0.333 0.667 0.750\nPd 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbPPd.\nThe XRD pattern shows main peaks at: 24.9\u00b0(0.25), 25.5\u00b0(0.11), 28.0\u00b0(0.12), 34.0\u00b0(0.44), 34.5\u00b0(1.0), 35.9\u00b0(0.75), 36.9\u00b0(0.35), 40.5\u00b0(0.2), 41.4\u00b0(0.32), 43.4\u00b0(0.22), 45.0\u00b0(0.33), 53.9\u00b0(0.14), 57.9\u00b0(0.23), 58.9\u00b0(0.1), 59.6\u00b0(0.18), 60.9\u00b0(0.08), 62.1\u00b0(0.12), 66.8\u00b0(0.25), 72.7\u00b0(0.16), 76.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147005", "output": "4.03 6.98 7.79\n90 90 90\nTb 0.250 0.530 0.190\nTb 0.750 0.470 0.810\nTb 0.750 0.970 0.690\nTb 0.250 0.030 0.310\nP 0.250 0.749 0.878\nP 0.750 0.251 0.122\nP 0.750 0.751 0.378\nP 0.250 0.249 0.622\nPd 0.250 0.650 0.561\nPd 0.750 0.350 0.439\nPd 0.750 0.850 0.061\nPd 0.250 0.150 0.939"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Zn3O4.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.12), 15.2\u00b0(0.83), 22.9\u00b0(0.29), 27.9\u00b0(0.07), 30.4\u00b0(0.25), 31.7\u00b0(0.07), 33.2\u00b0(0.95), 34.1\u00b0(1.0), 35.6\u00b0(0.63), 35.9\u00b0(0.47), 36.7\u00b0(0.5), 37.4\u00b0(0.07), 43.3\u00b0(0.14), 45.5\u00b0(0.2), 51.0\u00b0(0.19), 55.6\u00b0(0.19), 56.8\u00b0(0.13), 59.3\u00b0(0.11), 61.3\u00b0(0.2), 63.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12905", "output": "5.80 6.39 8.07\n113 102 90\nK 0.516 0.764 0.764\nK 0.984 0.000 0.236\nK 0.484 0.236 0.236\nK 0.016 -0.000 0.764\nZn 0.585 0.807 0.381\nZn 0.415 0.193 0.619\nZn 0.915 0.426 0.619\nZn 0.750 0.479 -0.000\nZn 0.250 0.521 0.000\nZn 0.085 0.574 0.381\nO 0.717 0.140 0.532\nO 0.956 0.626 0.886\nO 0.544 0.740 0.114\nO 0.044 0.374 0.114\nO 0.456 0.260 0.886\nO 0.283 0.860 0.468\nO 0.217 0.392 0.532\nO 0.783 0.608 0.468"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNbN2.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.16), 33.4\u00b0(0.09), 35.0\u00b0(1.0), 40.6\u00b0(0.78), 58.8\u00b0(0.46), 70.2\u00b0(0.4), 73.9\u00b0(0.15), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110993", "output": "5.45 5.45 5.45\n33 33 33\nTa 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nN 0.254 0.254 0.254\nN 0.746 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBe2Rh.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.29), 32.1\u00b0(1.0), 33.0\u00b0(0.46), 36.2\u00b0(0.15), 46.0\u00b0(0.48), 46.7\u00b0(0.89), 49.1\u00b0(0.07), 57.8\u00b0(0.33), 67.1\u00b0(0.15), 69.2\u00b0(0.06), 76.3\u00b0(0.14), 76.8\u00b0(0.14), 78.3\u00b0(0.14), 85.7\u00b0(0.3), 87.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71294", "output": "2.79 2.79 5.43\n90 90 90\nMn 0.500 0.500 0.000\nBe 0.000 0.000 0.737\nBe 0.000 0.000 0.263\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd3Pd.\nThe XRD pattern shows main peaks at: 36.7\u00b0(1.0), 41.0\u00b0(0.18), 43.4\u00b0(0.31), 61.2\u00b0(0.21), 63.1\u00b0(0.09), 71.8\u00b0(0.12), 75.2\u00b0(0.22), 78.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108616", "output": "5.30 5.30 5.30\n133 133 67\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nCd 0.500 0.500 -0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSbO.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.69), 30.2\u00b0(0.14), 38.8\u00b0(1.0), 41.9\u00b0(0.65), 48.8\u00b0(0.12), 52.5\u00b0(0.15), 58.5\u00b0(0.31), 62.8\u00b0(0.06), 66.3\u00b0(0.09), 68.2\u00b0(0.09), 74.5\u00b0(0.29), 76.6\u00b0(0.1), 78.4\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183413", "output": "4.31 4.31 2.96\n90 90 119\nTi -0.000 0.000 0.000\nSb 0.667 0.333 0.500\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrN2.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 38.3\u00b0(0.12), 55.2\u00b0(0.62), 65.8\u00b0(0.32), 81.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36535", "output": "3.33 3.33 3.33\n60 60 60\nCr 0.000 0.000 0.000\nN 0.250 0.250 0.250\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCo2Si2.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.56), 32.5\u00b0(0.08), 36.0\u00b0(0.59), 36.9\u00b0(0.18), 37.5\u00b0(1.0), 46.6\u00b0(0.4), 52.4\u00b0(0.18), 60.2\u00b0(0.29), 60.8\u00b0(0.17), 66.8\u00b0(0.21), 68.0\u00b0(0.12), 80.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15183", "output": "3.90 3.90 5.60\n110 110 90\nTb 0.000 0.000 0.000\nCo 0.250 0.750 0.500\nCo 0.750 0.250 0.500\nSi 0.629 0.629 0.258\nSi 0.371 0.371 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlBr3.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.76), 21.7\u00b0(0.74), 26.6\u00b0(0.12), 30.9\u00b0(1.0), 34.6\u00b0(0.41), 38.0\u00b0(0.3), 44.2\u00b0(0.77), 47.0\u00b0(0.09), 54.9\u00b0(0.27), 64.3\u00b0(0.13), 73.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109002", "output": "8.19 8.19 8.19\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nTl 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nBr 0.758 0.242 0.242\nBr 0.242 0.242 0.758\nBr 0.242 0.758 0.758\nBr 0.242 0.758 0.242\nBr 0.758 0.242 0.758\nBr 0.758 0.758 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti.\nThe XRD pattern shows main peaks at: 31.7\u00b0(0.07), 39.3\u00b0(1.0), 39.6\u00b0(1.0), 51.6\u00b0(0.1), 57.1\u00b0(0.27), 66.3\u00b0(0.07), 71.7\u00b0(0.29), 80.1\u00b0(0.22), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14815", "output": "4.55 4.55 2.82\n90 90 119\nTi 0.000 0.000 0.000\nTi 0.333 0.667 0.500\nTi 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaNdZn2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.12), 34.1\u00b0(1.0), 49.0\u00b0(0.17), 55.3\u00b0(0.06), 61.1\u00b0(0.38), 71.9\u00b0(0.11), 82.0\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39371", "output": "5.25 5.25 5.25\n60 60 60\nLa 0.250 0.250 0.250\nNd 0.750 0.750 0.750\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho8Pt.\nThe XRD pattern shows main peaks at: 3.8\u00b0(0.33), 7.6\u00b0(0.09), 28.8\u00b0(0.36), 29.6\u00b0(0.12), 32.5\u00b0(1.0), 34.5\u00b0(0.61), 50.6\u00b0(0.36), 61.4\u00b0(0.16), 62.7\u00b0(0.11), 83.4\u00b0(0.13), 84.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130786", "output": "3.61 3.61 23.33\n90 90 120\nHo 0.000 0.000 0.204\nHo 0.667 0.333 0.080\nHo 0.667 0.333 0.322\nHo 0.667 0.333 0.559\nHo 0.333 0.667 0.441\nHo 0.333 0.667 0.678\nHo 0.333 0.667 0.920\nHo 0.000 0.000 0.796\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaInTe.\nThe XRD pattern shows main peaks at: 9.5\u00b0(0.35), 19.2\u00b0(0.06), 26.2\u00b0(1.0), 27.9\u00b0(0.13), 28.9\u00b0(0.39), 32.7\u00b0(0.06), 37.4\u00b0(0.38), 38.7\u00b0(0.06), 39.4\u00b0(0.66), 47.9\u00b0(0.34), 53.9\u00b0(0.13), 60.9\u00b0(0.18), 62.3\u00b0(0.16), 68.8\u00b0(0.24), 86.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-120065", "output": "3.40 3.40 9.27\n90 90 90\nCa 0.000 0.000 0.332\nIn 0.000 0.000 0.674\nTe 0.000 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2B2O5.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.3), 21.6\u00b0(0.1), 29.8\u00b0(0.19), 31.5\u00b0(0.38), 33.2\u00b0(0.14), 33.8\u00b0(0.11), 34.8\u00b0(1.0), 35.2\u00b0(0.44), 42.1\u00b0(0.18), 44.9\u00b0(0.41), 46.5\u00b0(0.26), 47.9\u00b0(0.22), 49.2\u00b0(0.11), 50.9\u00b0(0.09), 57.1\u00b0(0.07), 59.2\u00b0(0.18), 60.0\u00b0(0.06), 60.6\u00b0(0.11), 62.3\u00b0(0.13), 71.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57799", "output": "3.13 6.19 9.26\n104 90 92\nMg 0.232 0.210 0.855\nMg 0.768 0.790 0.145\nMg 0.734 0.373 0.603\nMg 0.266 0.627 0.397\nB 0.800 0.318 0.143\nB 0.200 0.682 0.857\nB 0.835 0.880 0.669\nB 0.165 0.120 0.331\nO 0.729 0.274 0.995\nO 0.271 0.726 0.005\nO 0.063 0.862 0.799\nO 0.937 0.138 0.201\nO 0.278 0.907 0.320\nO 0.236 0.304 0.447\nO 0.722 0.093 0.680\nO 0.758 0.522 0.241\nO 0.764 0.696 0.553\nO 0.242 0.478 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyGa3.\nThe XRD pattern shows main peaks at: 18.6\u00b0(0.06), 23.4\u00b0(0.12), 23.7\u00b0(0.14), 30.7\u00b0(0.05), 36.1\u00b0(1.0), 37.6\u00b0(0.18), 43.6\u00b0(0.21), 44.4\u00b0(0.19), 52.9\u00b0(0.1), 59.6\u00b0(0.11), 64.0\u00b0(0.13), 66.9\u00b0(0.05), 75.1\u00b0(0.08), 76.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122659", "output": "5.59 5.59 4.15\n68 111 137\nDy 0.100 0.900 0.850\nGa 0.366 0.634 0.617\nGa 0.864 0.136 0.113\nGa 0.671 0.329 0.420"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTcRu.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.54), 29.7\u00b0(0.19), 38.4\u00b0(0.2), 41.3\u00b0(1.0), 45.3\u00b0(0.19), 49.3\u00b0(0.52), 60.8\u00b0(0.11), 69.4\u00b0(0.16), 75.1\u00b0(0.17), 77.3\u00b0(0.07), 84.1\u00b0(0.12), 86.8\u00b0(0.18), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74624", "output": "2.71 2.71 6.01\n90 90 119\nBe 0.000 0.000 0.005\nTc 0.333 0.667 0.673\nRu 0.667 0.333 0.322"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8PrO6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.35), 18.9\u00b0(0.98), 21.0\u00b0(1.0), 28.0\u00b0(0.35), 31.6\u00b0(0.12), 32.3\u00b0(0.37), 35.5\u00b0(0.7), 37.1\u00b0(0.2), 38.3\u00b0(0.15), 41.9\u00b0(0.14), 42.7\u00b0(0.14), 45.6\u00b0(0.41), 48.8\u00b0(0.06), 49.5\u00b0(0.13), 56.3\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58401", "output": "6.48 6.48 6.48\n51 51 51\nLi 0.375 0.375 0.375\nLi 0.499 0.905 0.221\nLi 0.221 0.499 0.905\nLi 0.905 0.221 0.499\nLi 0.501 0.095 0.779\nLi 0.779 0.501 0.095\nLi 0.625 0.625 0.625\nLi 0.095 0.779 0.501\nPr 0.000 0.000 0.000\nO 0.245 0.885 0.598\nO 0.115 0.402 0.755\nO 0.755 0.115 0.402\nO 0.598 0.245 0.885\nO 0.885 0.598 0.245\nO 0.402 0.755 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2HgPb.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.51), 33.1\u00b0(1.0), 40.8\u00b0(0.17), 47.5\u00b0(0.18), 53.5\u00b0(0.24), 59.1\u00b0(0.38), 69.4\u00b0(0.12), 74.3\u00b0(0.12), 79.0\u00b0(0.16), 83.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39995", "output": "5.42 5.42 5.42\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nHg 0.250 0.250 0.250\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tc2Ge.\nThe XRD pattern shows main peaks at: 41.3\u00b0(1.0), 43.0\u00b0(0.44), 57.1\u00b0(0.09), 62.5\u00b0(0.14), 74.1\u00b0(0.16), 77.7\u00b0(0.28), 89.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192987", "output": "2.97 2.97 5.28\n106 106 90\nGe 0.000 0.000 0.000\nTc 0.663 0.663 0.325\nTc 0.337 0.337 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGaRu2.\nThe XRD pattern shows main peaks at: 29.3\u00b0(0.09), 41.9\u00b0(1.0), 60.7\u00b0(0.15), 76.5\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41569", "output": "4.31 4.31 4.31\n60 60 60\nTi 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nRu 0.500 0.500 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaFe6Co6B6.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.1), 32.5\u00b0(0.36), 32.8\u00b0(0.27), 41.0\u00b0(0.54), 41.6\u00b0(1.0), 46.8\u00b0(0.22), 49.6\u00b0(0.22), 50.9\u00b0(0.09), 58.6\u00b0(0.22), 61.9\u00b0(0.17), 77.6\u00b0(0.08), 85.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-141123", "output": "6.00 6.00 6.00\n103 103 103\nLa 0.000 0.000 0.000\nFe 0.133 0.867 0.500\nFe 0.500 0.133 0.867\nFe 0.867 0.500 0.133\nFe 0.500 0.867 0.133\nFe 0.133 0.500 0.867\nFe 0.867 0.133 0.500\nCo 0.186 0.458 0.458\nCo 0.458 0.458 0.186\nCo 0.458 0.186 0.458\nCo 0.814 0.542 0.542\nCo 0.542 0.542 0.814\nCo 0.542 0.814 0.542\nB 0.769 0.324 0.769\nB 0.769 0.769 0.324\nB 0.324 0.769 0.769\nB 0.231 0.676 0.231\nB 0.231 0.231 0.676\nB 0.676 0.231 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnS3.\nThe XRD pattern shows main peaks at: 18.2\u00b0(1.0), 25.1\u00b0(0.75), 26.5\u00b0(0.98), 30.2\u00b0(0.41), 36.8\u00b0(0.87), 42.2\u00b0(0.41), 44.2\u00b0(0.6), 45.1\u00b0(0.57), 47.5\u00b0(0.2), 51.5\u00b0(0.16), 54.5\u00b0(0.27), 70.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40150", "output": "7.09 7.09 6.75\n58 58 60\nCa 0.750 0.750 0.750\nCa 0.250 0.250 0.250\nSn 0.500 0.500 0.500\nSn 0.000 -0.000 -0.000\nS 0.750 0.362 0.750\nS 0.362 0.138 0.750\nS 0.138 0.750 0.750\nS 0.638 0.862 0.250\nS 0.862 0.250 0.250\nS 0.250 0.638 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2BeCl.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.91), 20.2\u00b0(0.23), 28.3\u00b0(0.06), 30.1\u00b0(0.11), 35.0\u00b0(1.0), 40.5\u00b0(0.41), 41.1\u00b0(0.09), 42.1\u00b0(0.18), 45.6\u00b0(0.08), 50.6\u00b0(0.12), 58.6\u00b0(0.12), 59.0\u00b0(0.1), 60.3\u00b0(0.08), 70.1\u00b0(0.23), 74.0\u00b0(0.05), 81.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70876", "output": "3.15 3.15 8.79\n90 90 90\nSc 0.000 0.000 0.983\nSc 0.500 0.500 0.264\nBe 0.000 0.000 0.440\nCl 0.500 0.500 0.812"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2MnCo.\nThe XRD pattern shows main peaks at: 43.3\u00b0(1.0), 62.8\u00b0(0.16), 79.3\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40935", "output": "4.18 4.18 4.18\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nMn 0.750 0.750 0.750\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCdPd.\nThe XRD pattern shows main peaks at: 32.5\u00b0(1.0), 35.3\u00b0(0.8), 35.7\u00b0(0.45), 40.7\u00b0(0.34), 42.6\u00b0(0.23), 46.0\u00b0(0.23), 59.5\u00b0(0.2), 63.0\u00b0(0.2), 65.5\u00b0(0.3), 75.3\u00b0(0.09), 76.5\u00b0(0.08), 78.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158745", "output": "7.69 7.69 3.95\n90 90 119\nSm 0.596 0.000 0.500\nSm 0.405 0.405 0.500\nSm 0.000 0.596 0.500\nCd 0.257 0.000 0.000\nCd 0.000 0.257 0.000\nCd 0.743 0.743 0.000\nPd 0.667 0.333 0.000\nPd 0.333 0.667 0.000\nPd -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlV2Zn.\nThe XRD pattern shows main peaks at: 10.9\u00b0(0.25), 36.1\u00b0(0.08), 41.1\u00b0(1.0), 44.5\u00b0(0.19), 49.4\u00b0(0.29), 68.6\u00b0(0.21), 72.4\u00b0(0.09), 86.8\u00b0(0.21), 89.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189018", "output": "2.61 2.61 8.15\n90 90 90\nZn 0.500 0.500 0.500\nAl 0.500 0.500 0.000\nV -0.000 0.000 0.752\nV 0.000 -0.000 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HAuO2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(1.0), 30.2\u00b0(0.56), 31.1\u00b0(0.5), 32.4\u00b0(0.54), 36.0\u00b0(0.55), 40.9\u00b0(0.53), 41.5\u00b0(0.14), 43.6\u00b0(0.13), 49.4\u00b0(0.32), 53.8\u00b0(0.14), 55.1\u00b0(0.17), 57.1\u00b0(0.17), 59.2\u00b0(0.13), 59.9\u00b0(0.08), 60.9\u00b0(0.14), 63.2\u00b0(0.11), 64.5\u00b0(0.14), 67.9\u00b0(0.11), 68.4\u00b0(0.2), 75.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113750", "output": "3.46 3.46 6.54\n131 131 53\nH 0.500 0.500 0.500\nAu 0.500 0.500 0.000\nO 0.208 0.208 0.294\nO 0.792 0.792 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLaBr5.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.82), 22.1\u00b0(0.16), 23.0\u00b0(0.28), 25.5\u00b0(0.77), 26.2\u00b0(0.21), 27.5\u00b0(0.2), 28.8\u00b0(0.12), 29.5\u00b0(0.44), 30.0\u00b0(0.33), 30.5\u00b0(0.17), 32.0\u00b0(0.12), 32.7\u00b0(1.0), 34.1\u00b0(0.26), 34.8\u00b0(0.25), 38.8\u00b0(0.61), 39.3\u00b0(0.36), 40.3\u00b0(0.18), 44.6\u00b0(0.14), 48.7\u00b0(0.14), 52.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164730", "output": "7.98 4.64 13.66\n90 92 90\nBa 0.049 0.750 0.842\nBa 0.951 0.250 0.158\nLa 0.430 0.250 0.651\nLa 0.570 0.750 0.349\nBr 0.059 0.250 0.659\nBr 0.175 0.750 0.070\nBr 0.313 0.750 0.516\nBr 0.362 0.250 0.860\nBr 0.349 0.250 0.289\nBr 0.651 0.750 0.711\nBr 0.638 0.750 0.140\nBr 0.687 0.250 0.484\nBr 0.825 0.250 0.930\nBr 0.941 0.750 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2Ge.\nThe XRD pattern shows main peaks at: 30.1\u00b0(0.07), 40.0\u00b0(0.63), 44.0\u00b0(1.0), 57.8\u00b0(0.21), 69.9\u00b0(0.06), 75.4\u00b0(0.37), 83.7\u00b0(0.13), 86.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185450", "output": "3.19 3.19 4.63\n110 110 90\nV 0.672 0.672 0.344\nV 0.328 0.328 0.656\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfVSi.\nThe XRD pattern shows main peaks at: 12.3\u00b0(0.33), 27.3\u00b0(0.65), 34.6\u00b0(0.38), 35.0\u00b0(1.0), 36.9\u00b0(0.77), 37.6\u00b0(0.26), 43.1\u00b0(0.2), 45.2\u00b0(0.2), 49.8\u00b0(0.39), 52.0\u00b0(0.12), 57.7\u00b0(0.17), 62.3\u00b0(0.38), 63.0\u00b0(0.21), 64.0\u00b0(0.23), 69.5\u00b0(0.12), 70.4\u00b0(0.16), 73.1\u00b0(0.12), 83.6\u00b0(0.1), 84.8\u00b0(0.13), 85.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35893", "output": "3.66 3.66 7.18\n90 90 90\nHf 0.500 0.000 0.361\nHf 0.000 0.500 0.639\nV 0.500 0.500 0.000\nV 0.000 0.000 0.000\nSi 0.500 0.000 0.751\nSi 0.000 0.500 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAs2O6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.21), 26.5\u00b0(1.0), 32.9\u00b0(0.09), 36.3\u00b0(0.31), 40.0\u00b0(0.09), 45.5\u00b0(0.19), 49.8\u00b0(0.48), 54.9\u00b0(0.11), 59.5\u00b0(0.19), 65.3\u00b0(0.12), 67.6\u00b0(0.09), 75.1\u00b0(0.08), 80.5\u00b0(0.09), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50919", "output": "4.95 4.95 5.45\n90 89 119\nSr -0.000 0.000 -0.000\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500\nO -0.000 0.617 0.694\nO 1.000 0.383 0.306\nO 0.383 0.383 0.694\nO 0.617 0.617 0.306\nO 0.383 -0.000 0.306\nO 0.617 0.000 0.694"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HC3S2NO.\nThe XRD pattern shows main peaks at: 14.7\u00b0(0.12), 22.2\u00b0(0.41), 23.4\u00b0(1.0), 25.0\u00b0(0.51), 29.7\u00b0(0.64), 30.5\u00b0(0.86), 31.3\u00b0(0.44), 32.4\u00b0(0.28), 36.0\u00b0(0.73), 40.8\u00b0(0.39), 41.8\u00b0(0.12), 43.9\u00b0(0.28), 45.1\u00b0(0.14), 50.7\u00b0(0.08), 51.8\u00b0(0.08), 53.4\u00b0(0.08), 55.3\u00b0(0.11), 59.8\u00b0(0.06), 62.3\u00b0(0.07), 71.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101854", "output": "4.14 4.43 12.11\n89 85 88\nH 0.922 0.731 0.361\nH 0.422 0.731 0.861\nC 0.858 0.688 0.197\nC 0.358 0.688 0.697\nC 0.390 0.165 0.807\nC 0.890 0.165 0.307\nC 0.734 0.373 0.225\nC 0.234 0.373 0.725\nS 0.464 0.296 0.930\nS 0.964 0.296 0.430\nS 0.917 0.794 0.068\nS 0.417 0.794 0.568\nN 0.895 0.860 0.290\nN 0.395 0.860 0.790\nO 0.483 0.294 0.188\nO 0.983 0.294 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIN.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.33), 21.7\u00b0(1.0), 25.2\u00b0(0.27), 25.6\u00b0(0.19), 30.9\u00b0(0.39), 33.8\u00b0(0.37), 38.8\u00b0(0.06), 40.5\u00b0(0.23), 44.2\u00b0(0.13), 44.9\u00b0(0.14), 46.2\u00b0(0.06), 49.8\u00b0(0.19), 50.4\u00b0(0.1), 51.7\u00b0(0.13), 56.8\u00b0(0.17), 57.5\u00b0(0.07), 64.8\u00b0(0.09), 73.1\u00b0(0.06), 75.3\u00b0(0.06), 78.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138451", "output": "4.10 4.10 6.97\n90 90 90\nCa 0.000 0.000 0.287\nI 0.000 0.000 0.716\nN 0.000 0.000 -0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThP.\nThe XRD pattern shows main peaks at: 26.3\u00b0(1.0), 30.4\u00b0(0.93), 43.6\u00b0(0.69), 51.6\u00b0(0.53), 54.1\u00b0(0.25), 63.3\u00b0(0.12), 69.8\u00b0(0.19), 71.9\u00b0(0.31), 80.0\u00b0(0.21), 86.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19901", "output": "4.15 4.15 4.15\n60 60 60\nTh 0.500 0.500 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAg2O2.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.48), 30.3\u00b0(0.39), 36.2\u00b0(0.12), 36.7\u00b0(0.3), 38.6\u00b0(0.27), 40.0\u00b0(1.0), 40.8\u00b0(0.15), 43.5\u00b0(0.34), 50.2\u00b0(0.28), 61.5\u00b0(0.23), 64.9\u00b0(0.23), 73.3\u00b0(0.15), 79.0\u00b0(0.12), 79.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182757", "output": "9.00 9.00 9.00\n18 18 18\nMn 0.000 0.000 0.000\nAg 0.790 0.790 0.790\nAg 0.210 0.210 0.210\nO 0.372 0.372 0.372\nO 0.628 0.628 0.628"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MgIn.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.78), 26.7\u00b0(0.96), 38.1\u00b0(1.0), 45.0\u00b0(0.44), 47.1\u00b0(0.27), 55.0\u00b0(0.15), 62.1\u00b0(0.34), 68.8\u00b0(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7737", "output": "4.73 4.73 4.73\n60 60 60\nLi 0.750 0.750 0.750\nLi 0.250 0.250 0.250\nMg 0.500 0.500 0.500\nIn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe XRD pattern shows main peaks at: 7.9\u00b0(1.0), 15.9\u00b0(0.08), 31.0\u00b0(0.06), 33.0\u00b0(0.06), 36.8\u00b0(0.07), 42.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14999", "output": "3.36 3.36 11.28\n85 81 60\nNb 0.078 0.845 0.000\nS 0.815 0.512 0.859\nS 0.674 0.512 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCuTe.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.06), 26.9\u00b0(0.34), 34.6\u00b0(1.0), 43.6\u00b0(0.09), 47.5\u00b0(0.27), 51.9\u00b0(0.14), 60.1\u00b0(0.18), 66.4\u00b0(0.16), 73.0\u00b0(0.05), 74.2\u00b0(0.09), 79.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75023", "output": "3.83 3.83 4.16\n90 90 119\nBe 0.000 0.000 0.995\nCu 0.333 0.667 0.736\nTe 0.667 0.333 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeNi4Sn2.\nThe XRD pattern shows main peaks at: 27.8\u00b0(0.29), 32.5\u00b0(0.37), 33.2\u00b0(0.12), 37.3\u00b0(0.94), 43.1\u00b0(1.0), 47.7\u00b0(0.09), 50.8\u00b0(0.1), 53.8\u00b0(0.12), 56.1\u00b0(0.13), 69.8\u00b0(0.09), 74.7\u00b0(0.09), 76.2\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-164075", "output": "6.71 6.71 6.71\n106 110 110\nCe 0.500 0.500 0.000\nCe 0.500 0.000 0.500\nNi 0.279 0.224 0.224\nNi 0.000 0.776 0.055\nNi -0.000 0.055 0.776\nNi 0.721 0.945 0.945\nNi 0.721 0.276 0.276\nNi 0.279 0.555 0.555\nNi -0.000 0.445 0.724\nNi 0.000 0.724 0.445\nSn 0.682 0.591 0.591\nSn -0.000 0.409 0.091\nSn 0.000 0.091 0.409\nSn 0.318 0.909 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge3Mo5.\nThe XRD pattern shows main peaks at: 36.0\u00b0(0.24), 37.4\u00b0(0.48), 38.6\u00b0(0.11), 40.5\u00b0(0.57), 40.8\u00b0(0.67), 41.7\u00b0(1.0), 44.6\u00b0(0.47), 53.1\u00b0(0.2), 59.0\u00b0(0.06), 65.1\u00b0(0.09), 65.6\u00b0(0.09), 66.8\u00b0(0.09), 68.1\u00b0(0.13), 68.6\u00b0(0.24), 72.0\u00b0(0.08), 76.3\u00b0(0.1), 77.3\u00b0(0.06), 79.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154265", "output": "7.43 7.43 7.43\n96 96 140\nGe 0.168 0.668 0.836\nGe 0.832 0.332 0.164\nGe 0.332 0.168 0.500\nGe 0.668 0.832 0.500\nGe 0.750 0.750 0.000\nGe 0.250 0.250 0.000\nMo 0.077 0.231 0.308\nMo 0.923 0.769 0.692\nMo 0.769 0.077 0.846\nMo 0.231 0.923 0.154\nMo 0.423 0.731 0.154\nMo 0.577 0.269 0.846\nMo 0.731 0.577 0.308\nMo 0.269 0.423 0.692\nMo 0.750 0.250 0.500\nMo 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCa2Sn.\nThe XRD pattern shows main peaks at: 10.8\u00b0(0.57), 20.5\u00b0(1.0), 21.7\u00b0(0.09), 25.5\u00b0(0.11), 29.9\u00b0(0.61), 33.9\u00b0(0.8), 39.0\u00b0(0.23), 40.2\u00b0(0.15), 50.9\u00b0(0.26), 55.7\u00b0(0.13), 67.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76702", "output": "17.89 10.05 10.05\n25 16 16\nLi 0.000 0.000 0.000\nCa 0.489 0.174 0.174\nCa 0.511 0.826 0.826\nSn 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CeGa.\nThe XRD pattern shows main peaks at: 23.2\u00b0(0.19), 26.8\u00b0(1.0), 38.3\u00b0(0.92), 47.3\u00b0(0.25), 55.2\u00b0(0.14), 62.4\u00b0(0.32), 69.2\u00b0(0.32), 81.9\u00b0(0.06), 88.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100188", "output": "4.70 4.70 4.70\n60 60 60\nLi 0.750 0.750 0.750\nLi 0.250 0.250 0.250\nCe 0.500 0.500 0.500\nGa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu6SnO8.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.47), 33.7\u00b0(1.0), 39.1\u00b0(0.3), 56.4\u00b0(0.46), 67.3\u00b0(0.37), 70.8\u00b0(0.08), 83.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172081", "output": "6.52 6.52 6.52\n59 59 59\nCu 0.500 -0.000 0.500\nCu 0.500 0.500 0.000\nCu -0.000 0.500 0.500\nCu -0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 -0.000 0.000\nSn 0.500 0.500 0.500\nO 0.640 0.079 0.640\nO 0.079 0.640 0.640\nO 0.640 0.640 0.079\nO 0.921 0.360 0.360\nO 0.640 0.640 0.640\nO 0.360 0.360 0.360\nO 0.360 0.921 0.360\nO 0.360 0.360 0.921"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2NiB.\nThe XRD pattern shows main peaks at: 36.4\u00b0(0.25), 38.2\u00b0(0.77), 39.6\u00b0(0.27), 42.0\u00b0(0.72), 43.8\u00b0(1.0), 44.7\u00b0(0.75), 46.3\u00b0(0.93), 46.9\u00b0(0.78), 48.7\u00b0(0.51), 49.6\u00b0(0.49), 53.0\u00b0(0.31), 54.3\u00b0(0.15), 55.9\u00b0(0.46), 73.0\u00b0(0.2), 74.6\u00b0(0.25), 81.1\u00b0(0.19), 82.7\u00b0(0.45), 85.4\u00b0(0.35), 86.2\u00b0(0.17), 88.7\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153792", "output": "4.39 5.32 6.57\n90 90 90\nFe 0.853 0.181 0.940\nFe 0.353 0.319 0.060\nFe 0.147 0.819 0.440\nFe 0.647 0.681 0.560\nFe 0.147 0.819 0.060\nFe 0.647 0.681 0.940\nFe 0.853 0.181 0.560\nFe 0.353 0.319 0.440\nNi 0.369 0.027 0.750\nNi 0.869 0.473 0.250\nNi 0.631 0.973 0.250\nNi 0.131 0.527 0.750\nB 0.557 0.378 0.750\nB 0.057 0.122 0.250\nB 0.443 0.622 0.250\nB 0.943 0.878 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3PO2.\nThe XRD pattern shows main peaks at: 34.5\u00b0(0.26), 39.8\u00b0(1.0), 47.6\u00b0(0.14), 57.1\u00b0(0.17), 58.0\u00b0(0.31), 68.0\u00b0(0.05), 72.7\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149017", "output": "7.97 3.18 3.18\n59 90 90\nTi 0.000 0.000 0.000\nTi 0.709 0.333 0.333\nTi 0.291 0.667 0.667\nP 0.500 0.000 -0.000\nO 0.142 0.333 0.333\nO 0.858 0.667 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrAg.\nThe XRD pattern shows main peaks at: 34.3\u00b0(0.23), 35.4\u00b0(0.27), 38.8\u00b0(1.0), 50.1\u00b0(0.16), 61.5\u00b0(0.17), 65.8\u00b0(0.18), 73.0\u00b0(0.19), 75.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123369", "output": "3.02 3.02 5.08\n90 90 119\nZr 0.333 0.667 0.750\nAg 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2GaPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.34), 27.6\u00b0(0.56), 39.4\u00b0(1.0), 46.5\u00b0(0.17), 48.7\u00b0(0.16), 56.9\u00b0(0.17), 62.6\u00b0(0.07), 64.4\u00b0(0.22), 71.4\u00b0(0.35), 76.5\u00b0(0.06), 84.7\u00b0(0.11), 89.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157382", "output": "4.58 4.58 4.58\n60 60 60\nMg 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nGa 0.250 0.250 0.250\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UBr4.\nThe XRD pattern shows main peaks at: 12.7\u00b0(1.0), 16.1\u00b0(0.32), 18.6\u00b0(0.31), 19.6\u00b0(0.37), 20.1\u00b0(0.47), 25.9\u00b0(0.16), 29.0\u00b0(0.65), 29.6\u00b0(0.46), 30.3\u00b0(0.61), 31.5\u00b0(0.19), 34.3\u00b0(0.39), 35.6\u00b0(0.2), 38.5\u00b0(0.29), 39.9\u00b0(0.16), 40.9\u00b0(0.21), 41.6\u00b0(0.18), 42.1\u00b0(0.21), 43.3\u00b0(0.23), 43.9\u00b0(0.16), 52.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60638", "output": "7.03 7.06 7.06\n77 86 86\nU 0.438 0.802 0.802\nU 0.562 0.198 0.198\nBr 0.333 0.559 0.175\nBr 0.667 0.825 0.441\nBr 0.757 0.942 0.942\nBr 0.243 0.058 0.058\nBr 0.856 0.333 0.333\nBr 0.144 0.667 0.667\nBr 0.333 0.175 0.559\nBr 0.667 0.441 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHfNi.\nThe XRD pattern shows main peaks at: 23.9\u00b0(0.42), 27.6\u00b0(0.63), 39.5\u00b0(1.0), 46.7\u00b0(0.21), 48.9\u00b0(0.18), 57.1\u00b0(0.16), 62.7\u00b0(0.09), 64.6\u00b0(0.23), 71.6\u00b0(0.34), 76.7\u00b0(0.07), 85.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51106", "output": "4.57 4.57 4.57\n60 60 60\nK 0.750 0.750 0.750\nHf 0.500 0.500 0.500\nNi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe3O3F4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 29.3\u00b0(0.91), 31.1\u00b0(0.33), 36.9\u00b0(0.29), 38.7\u00b0(0.33), 44.8\u00b0(0.64), 49.2\u00b0(0.18), 59.3\u00b0(0.45), 65.4\u00b0(0.2), 70.0\u00b0(0.19), 74.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42542", "output": "5.11 5.11 5.11\n104 104 104\nLi 0.926 0.926 0.926\nFe 0.173 0.530 0.530\nFe 0.530 0.530 0.173\nFe 0.530 0.173 0.530\nO 0.398 0.768 0.398\nO 0.398 0.398 0.768\nO 0.768 0.398 0.398\nF 0.203 0.829 0.829\nF 0.230 0.230 0.230\nF 0.829 0.829 0.203\nF 0.829 0.203 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4LiPb.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.28), 17.3\u00b0(0.16), 24.6\u00b0(0.16), 28.9\u00b0(1.0), 30.2\u00b0(0.51), 35.0\u00b0(0.08), 38.3\u00b0(0.07), 39.3\u00b0(0.11), 43.2\u00b0(0.08), 46.0\u00b0(0.38), 50.3\u00b0(0.28), 52.8\u00b0(0.07), 59.1\u00b0(0.13), 59.8\u00b0(0.2), 70.6\u00b0(0.22), 81.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64528", "output": "7.25 7.25 7.25\n60 60 60\nBa 0.120 0.627 0.627\nBa 0.627 0.627 0.627\nBa 0.627 0.120 0.627\nBa 0.627 0.627 0.120\nLi 0.250 0.250 0.250\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdGaPd2.\nThe XRD pattern shows main peaks at: 31.0\u00b0(0.45), 31.8\u00b0(0.38), 33.3\u00b0(0.31), 34.6\u00b0(0.66), 35.7\u00b0(1.0), 38.0\u00b0(0.54), 39.0\u00b0(0.6), 40.3\u00b0(0.13), 41.1\u00b0(0.27), 42.1\u00b0(0.32), 42.8\u00b0(0.46), 45.0\u00b0(0.13), 51.2\u00b0(0.22), 52.6\u00b0(0.14), 60.0\u00b0(0.14), 62.2\u00b0(0.16), 62.7\u00b0(0.3), 69.5\u00b0(0.12), 75.3\u00b0(0.18), 75.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169804", "output": "5.75 7.15 7.56\n90 90 90\nNd 0.147 0.750 0.467\nNd 0.353 0.750 0.967\nNd 0.853 0.250 0.533\nNd 0.647 0.250 0.033\nGa 0.852 0.750 0.117\nGa 0.648 0.750 0.617\nGa 0.148 0.250 0.883\nGa 0.352 0.250 0.383\nPd 0.588 0.947 0.320\nPd 0.912 0.553 0.820\nPd 0.412 0.447 0.680\nPd 0.088 0.053 0.180\nPd 0.412 0.053 0.680\nPd 0.088 0.447 0.180\nPd 0.588 0.553 0.320\nPd 0.912 0.947 0.820"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgFe4NiO8.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.18), 19.1\u00b0(0.54), 30.7\u00b0(0.17), 31.5\u00b0(0.21), 36.1\u00b0(0.53), 36.8\u00b0(1.0), 37.1\u00b0(0.45), 38.7\u00b0(0.2), 44.6\u00b0(0.7), 58.4\u00b0(0.16), 59.1\u00b0(0.3), 59.6\u00b0(0.15), 64.0\u00b0(0.51), 65.8\u00b0(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176448", "output": "5.68 5.82 5.68\n90 60 119\nMg 0.755 0.883 0.872\nFe 0.509 0.501 0.496\nFe -0.003 0.501 0.008\nFe -0.003 0.501 0.496\nFe 0.254 0.132 0.123\nNi 0.497 -0.005 0.502\nO 0.993 0.739 0.254\nO 0.990 0.262 0.255\nO 0.517 0.262 0.727\nO 0.517 0.262 0.255\nO 0.029 0.293 0.736\nO 0.009 0.723 0.745\nO 0.468 0.723 0.287\nO 0.468 0.723 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3As.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.06), 23.8\u00b0(0.25), 29.5\u00b0(1.0), 30.3\u00b0(0.76), 34.0\u00b0(0.06), 37.8\u00b0(0.06), 38.2\u00b0(0.07), 42.8\u00b0(0.29), 49.0\u00b0(0.07), 52.3\u00b0(0.19), 52.8\u00b0(0.29), 61.2\u00b0(0.12), 69.8\u00b0(0.13), 84.7\u00b0(0.09), 85.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15985", "output": "6.06 6.06 10.69\n90 90 120\nRb 0.333 0.667 0.580\nRb 0.667 0.333 0.080\nRb 0.667 0.333 0.420\nRb 0.333 0.667 0.920\nRb 0.000 0.000 0.750\nRb 0.000 0.000 0.250\nAs 0.667 0.333 0.750\nAs 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Ni3MoS8.\nThe XRD pattern shows main peaks at: 15.4\u00b0(0.91), 25.3\u00b0(0.08), 29.6\u00b0(0.61), 35.8\u00b0(1.0), 47.2\u00b0(0.32), 51.3\u00b0(0.46), 51.9\u00b0(0.43), 64.6\u00b0(0.14), 75.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122252", "output": "7.05 7.12 7.05\n60 59 60\nMg 0.869 0.893 0.869\nMg 0.131 0.107 0.131\nNi 0.500 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.000 0.500 0.500\nMo 0.500 1.000 0.500\nS 0.740 0.732 0.740\nS 0.260 0.268 0.712\nS 0.270 0.691 0.270\nS 0.712 0.268 0.260\nS 0.730 0.309 0.730\nS 0.288 0.732 0.740\nS 0.260 0.268 0.260\nS 0.740 0.732 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2P.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.56), 22.8\u00b0(0.09), 27.1\u00b0(0.42), 28.7\u00b0(1.0), 32.3\u00b0(0.14), 37.3\u00b0(0.93), 39.9\u00b0(0.28), 46.5\u00b0(0.24), 47.7\u00b0(0.85), 53.7\u00b0(0.09), 55.5\u00b0(0.26), 59.5\u00b0(0.11), 60.4\u00b0(0.1), 68.2\u00b0(0.12), 72.3\u00b0(0.24), 78.7\u00b0(0.09), 79.5\u00b0(0.09), 80.0\u00b0(0.09), 86.6\u00b0(0.14), 87.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136985", "output": "3.91 3.11 6.13\n90 90 90\nMg -0.033 0.000 -0.132\nMg -0.033 0.000 0.399\nP 0.467 0.000 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrSc.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.61), 30.8\u00b0(1.0), 36.3\u00b0(0.36), 44.2\u00b0(0.2), 48.4\u00b0(0.17), 54.9\u00b0(0.37), 58.5\u00b0(0.13), 64.3\u00b0(0.12), 67.6\u00b0(0.13), 73.0\u00b0(0.17), 84.4\u00b0(0.07), 89.4\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64693", "output": "5.80 5.80 5.80\n60 60 60\nBa 0.750 0.750 0.750\nSr 0.500 0.500 0.500\nSc 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrB2Os2.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.18), 31.3\u00b0(0.94), 33.3\u00b0(1.0), 35.5\u00b0(0.07), 39.0\u00b0(0.32), 42.0\u00b0(0.44), 48.1\u00b0(0.1), 49.5\u00b0(0.12), 50.4\u00b0(0.25), 55.5\u00b0(0.13), 56.2\u00b0(0.08), 58.3\u00b0(0.23), 58.7\u00b0(0.16), 67.1\u00b0(0.14), 69.9\u00b0(0.12), 72.4\u00b0(0.08), 75.5\u00b0(0.07), 78.2\u00b0(0.09), 79.3\u00b0(0.06), 84.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38412", "output": "5.68 5.68 6.05\n108 108 108\nPr 0.000 0.000 0.000\nPr 0.250 0.750 0.500\nB 0.684 0.316 0.000\nB 0.316 0.684 0.000\nB 0.934 0.066 0.500\nB 0.566 0.434 0.500\nOs 0.613 0.113 0.226\nOs 0.637 0.637 0.274\nOs 0.363 0.363 0.726\nOs 0.887 0.387 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNiN2.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.63), 39.7\u00b0(0.34), 40.5\u00b0(0.34), 42.6\u00b0(1.0), 46.0\u00b0(0.25), 55.8\u00b0(0.13), 72.1\u00b0(0.25), 79.9\u00b0(0.21), 87.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110614", "output": "2.62 2.62 12.00\n90 90 120\nMn 0.333 0.667 0.250\nMn 0.667 0.333 0.750\nNi 0.000 0.000 0.000\nNi 0.000 0.000 0.500\nN 1.000 1.000 0.848\nN 0.000 0.000 0.152\nN 0.000 0.000 0.348\nN 1.000 1.000 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe XRD pattern shows main peaks at: 26.0\u00b0(0.18), 26.9\u00b0(0.21), 30.2\u00b0(0.18), 35.2\u00b0(0.09), 36.0\u00b0(0.95), 36.8\u00b0(0.23), 38.5\u00b0(1.0), 41.9\u00b0(0.46), 42.6\u00b0(0.2), 44.2\u00b0(0.11), 45.2\u00b0(0.34), 47.1\u00b0(0.42), 49.7\u00b0(0.27), 50.1\u00b0(0.41), 50.6\u00b0(0.39), 69.8\u00b0(0.17), 71.2\u00b0(0.22), 77.9\u00b0(0.16), 78.3\u00b0(0.12), 86.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-146952", "output": "3.64 6.60 8.02\n90 90 90\nTi 0.250 0.748 0.609\nTi 0.250 0.248 0.891\nTi 0.750 0.252 0.391\nTi 0.750 0.752 0.109\nS 0.250 0.865 0.913\nS 0.250 0.365 0.587\nS 0.750 0.135 0.087\nS 0.750 0.635 0.413\nS 0.750 0.518 0.850\nS 0.750 0.018 0.650\nS 0.250 0.482 0.150\nS 0.250 0.982 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3O5F.\nThe XRD pattern shows main peaks at: 28.0\u00b0(1.0), 29.1\u00b0(0.98), 37.4\u00b0(0.49), 37.7\u00b0(0.54), 40.3\u00b0(0.13), 41.4\u00b0(0.07), 42.6\u00b0(0.11), 43.3\u00b0(0.1), 55.7\u00b0(0.27), 56.4\u00b0(0.24), 57.0\u00b0(0.19), 57.8\u00b0(0.21), 60.3\u00b0(0.15), 65.5\u00b0(0.15), 66.9\u00b0(0.07), 71.3\u00b0(0.19), 73.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145616", "output": "4.37 5.31 7.25\n84 88 88\nFe 0.500 0.500 0.500\nFe 0.491 0.159 0.832\nFe 0.509 0.841 0.168\nFe -0.000 0.000 0.500\nFe 0.979 0.335 0.148\nFe 0.021 0.665 0.852\nO 0.208 0.950 0.734\nO 0.221 0.624 0.065\nO 0.278 0.449 0.725\nO 0.286 0.124 0.057\nO 0.298 0.794 0.401\nO 0.714 0.876 0.943\nO 0.702 0.206 0.599\nO 0.779 0.376 0.935\nO 0.792 0.050 0.266\nO 0.722 0.551 0.275\nF 0.787 0.702 0.623\nF 0.213 0.298 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiPdO.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 18.6\u00b0(0.56), 19.8\u00b0(0.18), 23.3\u00b0(0.62), 27.3\u00b0(0.17), 28.1\u00b0(0.27), 31.5\u00b0(0.29), 33.9\u00b0(0.32), 36.9\u00b0(0.34), 37.8\u00b0(0.1), 40.5\u00b0(0.15), 44.6\u00b0(0.15), 45.2\u00b0(0.11), 47.0\u00b0(0.14), 47.7\u00b0(0.12), 49.2\u00b0(0.18), 50.0\u00b0(0.16), 55.6\u00b0(0.13), 60.3\u00b0(0.11), 76.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138264", "output": "6.35 6.35 4.76\n90 90 90\nBi 0.347 0.002 0.000\nPd -0.050 -0.066 0.000\nO 0.051 0.289 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZrO2.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.86), 31.8\u00b0(0.19), 33.2\u00b0(0.33), 34.5\u00b0(0.48), 39.3\u00b0(1.0), 42.5\u00b0(0.12), 50.4\u00b0(0.13), 54.9\u00b0(0.33), 58.5\u00b0(0.28), 61.0\u00b0(0.13), 64.9\u00b0(0.08), 66.4\u00b0(0.05), 68.1\u00b0(0.14), 72.8\u00b0(0.13), 84.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180202", "output": "5.92 5.92 5.92\n30 30 30\nNa 0.000 0.000 0.000\nZr 0.500 0.500 0.500\nO 0.758 0.758 0.758\nO 0.242 0.242 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBe2Pd.\nThe XRD pattern shows main peaks at: 20.9\u00b0(1.0), 29.8\u00b0(0.76), 31.3\u00b0(0.36), 38.0\u00b0(0.42), 42.6\u00b0(0.45), 43.7\u00b0(0.76), 47.9\u00b0(0.22), 53.8\u00b0(0.32), 58.4\u00b0(0.22), 61.8\u00b0(0.15), 65.4\u00b0(0.06), 69.5\u00b0(0.07), 70.1\u00b0(0.13), 70.9\u00b0(0.13), 73.4\u00b0(0.11), 74.9\u00b0(0.06), 78.7\u00b0(0.25), 81.2\u00b0(0.13), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70929", "output": "4.25 4.25 2.86\n90 90 90\nNa 0.500 0.500 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000\nPd 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPH2O4.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 29.2\u00b0(0.1), 29.7\u00b0(0.85), 33.1\u00b0(0.16), 33.6\u00b0(0.15), 37.6\u00b0(0.18), 39.1\u00b0(0.12), 44.5\u00b0(0.08), 45.1\u00b0(0.37), 45.4\u00b0(0.31), 46.1\u00b0(0.08), 53.7\u00b0(0.07), 54.3\u00b0(0.07), 56.2\u00b0(0.13), 57.0\u00b0(0.07), 57.7\u00b0(0.06), 61.6\u00b0(0.06), 68.2\u00b0(0.08), 72.0\u00b0(0.12), 77.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154261", "output": "7.60 6.45 6.51\n71 53 54\nRb 0.488 0.512 0.512\nRb 0.738 0.762 0.762\nP 0.004 0.996 0.996\nP 0.254 0.246 0.246\nH 0.648 0.986 0.274\nH 0.092 0.274 0.986\nH 0.264 0.602 0.158\nH 0.976 0.158 0.602\nO 0.268 0.462 0.294\nO 0.976 0.294 0.462\nO 0.788 0.982 0.274\nO 0.956 0.274 0.982\nO 0.262 0.800 0.968\nO 0.969 0.968 0.800\nO 0.450 0.988 0.281\nO 0.282 0.281 0.988"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CdBr.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.08), 22.5\u00b0(1.0), 27.0\u00b0(0.68), 32.2\u00b0(0.39), 35.5\u00b0(0.77), 39.7\u00b0(0.62), 42.5\u00b0(0.45), 46.0\u00b0(0.2), 48.7\u00b0(0.51), 54.2\u00b0(0.18), 55.7\u00b0(0.11), 57.3\u00b0(0.16), 60.8\u00b0(0.12), 64.4\u00b0(0.25), 65.8\u00b0(0.1), 70.5\u00b0(0.2), 75.0\u00b0(0.09), 78.6\u00b0(0.16), 84.0\u00b0(0.1), 87.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67556", "output": "4.82 4.82 3.30\n90 90 109\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nCd 0.000 0.500 0.500\nBr 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAlCuAgO5.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.17), 23.2\u00b0(0.21), 24.1\u00b0(0.38), 29.5\u00b0(1.0), 30.5\u00b0(0.51), 31.1\u00b0(0.7), 31.4\u00b0(0.79), 31.9\u00b0(0.54), 33.3\u00b0(0.47), 38.9\u00b0(0.26), 40.2\u00b0(0.53), 40.5\u00b0(0.29), 46.7\u00b0(0.19), 49.5\u00b0(0.23), 51.8\u00b0(0.32), 52.7\u00b0(0.15), 53.2\u00b0(0.15), 54.2\u00b0(0.14), 56.2\u00b0(0.15), 58.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109212", "output": "3.90 4.49 7.28\n87 72 88\nBa 0.987 0.008 0.990\nAl 0.971 0.129 0.461\nCu 0.395 0.512 0.262\nAg 0.546 0.527 0.703\nO 0.187 0.441 0.536\nO 0.643 0.013 0.678\nO 0.869 0.395 0.282\nO 0.320 0.951 0.285\nO 0.583 0.524 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbPS4.\nThe XRD pattern shows main peaks at: 17.8\u00b0(0.08), 18.5\u00b0(0.92), 23.0\u00b0(0.1), 29.3\u00b0(1.0), 31.6\u00b0(0.22), 38.0\u00b0(0.27), 46.2\u00b0(0.16), 47.1\u00b0(0.24), 48.7\u00b0(0.07), 49.6\u00b0(0.39), 51.0\u00b0(0.06), 56.4\u00b0(0.26), 60.0\u00b0(0.07), 60.8\u00b0(0.1), 62.0\u00b0(0.08), 68.8\u00b0(0.07), 76.5\u00b0(0.07), 77.7\u00b0(0.07), 80.3\u00b0(0.08), 89.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183363", "output": "6.30 6.30 6.30\n128 128 75\nNb 0.000 0.000 0.000\nP 0.750 0.250 0.500\nS 0.861 0.367 0.971\nS 0.396 0.890 0.029\nS 0.633 0.604 0.494\nS 0.110 0.139 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3BAs2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.09), 26.5\u00b0(0.32), 26.9\u00b0(0.27), 27.5\u00b0(0.47), 29.1\u00b0(0.61), 29.4\u00b0(1.0), 30.2\u00b0(0.26), 31.0\u00b0(0.19), 32.9\u00b0(0.56), 44.8\u00b0(0.13), 45.4\u00b0(0.18), 47.7\u00b0(0.11), 48.8\u00b0(0.1), 49.9\u00b0(0.14), 54.4\u00b0(0.11), 57.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10550", "output": "6.77 6.77 9.62\n74 74 87\nRb 0.849 0.151 0.750\nRb 0.151 0.849 0.250\nRb 0.244 0.349 0.983\nRb 0.651 0.756 0.517\nRb 0.756 0.651 0.017\nRb 0.349 0.244 0.483\nB 0.785 0.215 0.250\nB 0.215 0.785 0.750\nAs 0.908 0.347 0.357\nAs 0.653 0.092 0.143\nAs 0.347 0.908 0.857\nAs 0.092 0.653 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTaO.\nThe XRD pattern shows main peaks at: 13.2\u00b0(1.0), 26.6\u00b0(0.26), 30.3\u00b0(0.57), 33.2\u00b0(0.46), 40.3\u00b0(0.09), 40.7\u00b0(0.34), 43.4\u00b0(0.21), 45.6\u00b0(0.2), 51.3\u00b0(0.17), 51.6\u00b0(0.18), 60.7\u00b0(0.1), 63.1\u00b0(0.07), 63.8\u00b0(0.12), 64.8\u00b0(0.07), 69.7\u00b0(0.08), 71.6\u00b0(0.1), 72.3\u00b0(0.08), 73.2\u00b0(0.1), 77.9\u00b0(0.12), 85.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118724", "output": "2.95 2.95 6.71\n90 90 90\nMg 0.000 0.000 0.289\nTa 0.000 0.000 0.736\nO 0.000 0.000 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2NCl.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.12), 28.2\u00b0(0.31), 31.6\u00b0(0.31), 40.3\u00b0(1.0), 42.8\u00b0(0.06), 49.9\u00b0(0.18), 52.0\u00b0(0.13), 58.4\u00b0(0.16), 60.2\u00b0(0.05), 66.0\u00b0(0.11), 67.9\u00b0(0.05), 73.3\u00b0(0.18), 82.0\u00b0(0.06), 87.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186203", "output": "3.16 3.16 6.34\n90 90 90\nMg 0.000 0.000 0.888\nMg 0.500 0.500 0.238\nN 0.500 0.500 0.933\nCl -0.000 -0.000 0.441"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AlVO4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.46), 21.3\u00b0(0.08), 23.1\u00b0(0.1), 24.4\u00b0(1.0), 28.2\u00b0(0.37), 32.6\u00b0(0.68), 37.1\u00b0(0.51), 37.6\u00b0(0.34), 47.5\u00b0(0.2), 49.5\u00b0(0.06), 50.1\u00b0(0.23), 57.9\u00b0(0.38), 58.4\u00b0(0.2), 59.5\u00b0(0.07), 64.2\u00b0(0.1), 67.1\u00b0(0.29), 70.8\u00b0(0.24), 71.2\u00b0(0.12), 74.3\u00b0(0.06), 78.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145611", "output": "6.33 5.53 4.85\n90 90 90\nLi 0.251 0.334 0.988\nLi 0.249 0.666 0.488\nLi 0.749 0.334 0.988\nLi 0.751 0.666 0.488\nAl 0.000 0.171 0.497\nAl 0.500 0.829 0.997\nV -0.000 0.830 0.985\nV 0.500 0.170 0.485\nO 0.000 0.157 0.866\nO -0.000 0.864 0.385\nO 0.264 0.678 0.895\nO 0.236 0.322 0.395\nO 0.500 0.136 0.885\nO 0.500 0.843 0.366\nO 0.764 0.322 0.395\nO 0.736 0.678 0.895"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnGaFe2.\nThe XRD pattern shows main peaks at: 45.1\u00b0(1.0), 65.7\u00b0(0.15), 83.3\u00b0(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79568", "output": "4.02 4.02 4.02\n60 60 60\nMn 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nFe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCo2S4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.79), 31.1\u00b0(0.16), 37.3\u00b0(1.0), 38.1\u00b0(0.48), 48.9\u00b0(0.11), 50.1\u00b0(0.05), 53.1\u00b0(0.16), 54.5\u00b0(0.66), 67.2\u00b0(0.14), 68.5\u00b0(0.16), 79.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111862", "output": "6.74 6.74 6.74\n120 118 91\nAl 0.500 -0.000 0.500\nAl 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nCo 0.500 0.500 -0.000\nCo 0.500 -0.000 -0.000\nCo -0.000 0.500 0.500\nS 0.726 0.254 0.472\nS 0.738 0.726 0.488\nS 0.282 0.254 0.028\nS 0.262 0.750 0.988\nS 0.718 0.746 0.972\nS 0.262 0.274 0.512\nS 0.738 0.250 0.012\nS 0.274 0.746 0.528"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcPdPb.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.1), 25.0\u00b0(0.39), 35.6\u00b0(1.0), 42.0\u00b0(0.05), 43.9\u00b0(0.12), 51.2\u00b0(0.18), 57.8\u00b0(0.18), 63.9\u00b0(0.38), 75.3\u00b0(0.11), 80.8\u00b0(0.09), 86.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156361", "output": "5.05 5.05 5.05\n60 60 60\nAc 0.250 0.250 0.250\nPd 0.000 0.000 0.000\nPb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4ZrBe.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.37), 18.2\u00b0(0.09), 25.9\u00b0(0.12), 30.5\u00b0(1.0), 31.9\u00b0(0.59), 37.0\u00b0(0.14), 40.4\u00b0(0.11), 41.5\u00b0(0.05), 48.6\u00b0(0.33), 53.3\u00b0(0.32), 55.9\u00b0(0.08), 62.6\u00b0(0.12), 63.4\u00b0(0.23), 75.0\u00b0(0.22), 78.7\u00b0(0.05), 86.7\u00b0(0.07), 87.4\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65306", "output": "6.88 6.88 6.88\n60 60 60\nSr 0.126 0.625 0.625\nSr 0.625 0.625 0.625\nSr 0.625 0.126 0.625\nSr 0.625 0.625 0.126\nZr 0.250 0.250 0.250\nBe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCrCuS4.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.18), 24.7\u00b0(0.3), 29.0\u00b0(1.0), 29.3\u00b0(0.57), 35.1\u00b0(0.45), 35.6\u00b0(0.22), 43.7\u00b0(0.06), 46.1\u00b0(0.33), 46.7\u00b0(0.14), 50.5\u00b0(0.31), 50.8\u00b0(0.71), 63.3\u00b0(0.11), 74.1\u00b0(0.1), 75.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143885", "output": "7.18 7.18 7.18\n119 119 90\nZr 0.250 0.250 0.500\nZr 0.250 0.750 0.000\nCr 0.750 0.750 0.000\nCr 0.250 0.750 0.500\nCu 0.881 0.131 0.750\nCu 0.619 0.369 0.250\nS 0.508 0.508 -0.001\nS 0.503 0.526 0.523\nS 0.009 0.508 0.501\nS 0.503 0.980 0.977\nS 0.992 0.992 0.001\nS 0.997 0.520 0.023\nS 0.491 0.992 0.499\nS 0.997 0.974 0.477"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si4MoW.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.3), 22.5\u00b0(0.47), 27.5\u00b0(0.08), 29.8\u00b0(0.97), 35.9\u00b0(0.08), 39.3\u00b0(0.69), 41.0\u00b0(0.06), 44.4\u00b0(1.0), 45.8\u00b0(0.33), 56.9\u00b0(0.22), 62.0\u00b0(0.18), 65.5\u00b0(0.21), 74.8\u00b0(0.43), 76.0\u00b0(0.06), 84.6\u00b0(0.08), 89.0\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111009", "output": "3.24 3.24 7.89\n90 90 90\nSi 0.500 0.500 0.164\nSi 0.000 0.000 0.665\nSi 0.000 0.000 0.335\nSi 0.500 0.500 0.836\nMo 0.000 0.000 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaMn4Os.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.31), 38.1\u00b0(0.77), 45.1\u00b0(1.0), 47.2\u00b0(0.11), 68.9\u00b0(0.28), 73.8\u00b0(0.32), 81.6\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194462", "output": "4.72 4.72 4.72\n60 60 60\nMn 0.123 0.626 0.626\nMn 0.626 0.626 0.626\nMn 0.626 0.123 0.626\nMn 0.626 0.626 0.123\nOs 0.250 0.250 0.250\nTa 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3ScCl6.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 28.1\u00b0(0.43), 32.6\u00b0(0.93), 40.2\u00b0(0.42), 46.8\u00b0(0.55), 52.7\u00b0(0.25), 58.2\u00b0(0.17), 63.3\u00b0(0.08), 68.3\u00b0(0.08), 77.7\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107632", "output": "7.77 7.77 7.77\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nRb 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nCl 0.775 0.225 0.225\nCl 0.225 0.225 0.775\nCl 0.225 0.775 0.775\nCl 0.225 0.775 0.225\nCl 0.775 0.225 0.775\nCl 0.775 0.775 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5NCl2.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.42), 28.2\u00b0(0.68), 28.7\u00b0(0.24), 29.2\u00b0(0.62), 31.2\u00b0(1.0), 32.7\u00b0(0.61), 36.2\u00b0(0.82), 43.0\u00b0(0.14), 45.5\u00b0(0.28), 50.5\u00b0(0.65), 50.9\u00b0(0.14), 53.8\u00b0(0.29), 58.9\u00b0(0.35), 63.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8680", "output": "9.71 9.71 9.71\n21 21 21\nLi 0.500 0.500 0.500\nLi 0.933 0.933 0.933\nLi 0.067 0.067 0.067\nLi 0.674 0.674 0.674\nLi 0.326 0.326 0.326\nN 0.000 0.000 0.000\nCl 0.218 0.218 0.218\nCl 0.782 0.782 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaBr3.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.38), 20.5\u00b0(0.22), 22.4\u00b0(0.41), 30.6\u00b0(0.08), 32.5\u00b0(0.91), 34.8\u00b0(1.0), 38.2\u00b0(0.23), 41.4\u00b0(0.1), 46.2\u00b0(0.21), 48.4\u00b0(0.26), 59.1\u00b0(0.09), 61.0\u00b0(0.26), 62.4\u00b0(0.17), 73.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139274", "output": "5.16 5.15 6.55\n66 66 59\nLa 0.220 0.025 0.104\nBr 0.610 0.414 0.935\nBr 0.060 0.862 0.588\nBr 0.840 0.644 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnCr3O8.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 36.4\u00b0(0.34), 38.0\u00b0(0.09), 44.0\u00b0(0.68), 48.1\u00b0(0.11), 64.3\u00b0(0.17), 67.6\u00b0(0.13), 81.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168416", "output": "10.16 10.16 14.40\n19 19 33\nLi -0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.500\nMn -0.000 1.000 0.000\nCr -0.000 0.500 0.000\nCr 0.500 -0.000 0.000\nCr 0.500 0.500 0.000\nO 1.000 1.000 0.259\nO 1.000 0.518 0.248\nO 0.518 1.000 0.248\nO 0.000 0.000 0.741\nO 0.482 0.482 0.284\nO 0.000 0.482 0.752\nO 0.482 0.000 0.752\nO 0.518 0.518 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Al3VS8.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.41), 24.6\u00b0(0.14), 28.9\u00b0(0.46), 30.3\u00b0(0.26), 35.1\u00b0(1.0), 46.1\u00b0(0.35), 50.5\u00b0(0.78), 63.0\u00b0(0.14), 74.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139792", "output": "7.22 7.24 7.22\n60 59 60\nMg 0.875 0.876 0.875\nMg 0.125 0.124 0.125\nAl 0.500 0.500 0.500\nAl 0.500 0.500 0.000\nAl 0.000 0.500 0.500\nV 0.500 -0.000 0.500\nS 0.739 0.737 0.739\nS 0.261 0.264 0.715\nS 0.262 0.715 0.262\nS 0.715 0.263 0.261\nS 0.738 0.285 0.738\nS 0.285 0.737 0.739\nS 0.261 0.263 0.261\nS 0.739 0.736 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe XRD pattern shows main peaks at: 6.3\u00b0(0.08), 22.7\u00b0(0.11), 26.6\u00b0(0.9), 27.9\u00b0(1.0), 31.4\u00b0(0.06), 36.8\u00b0(0.71), 41.3\u00b0(0.17), 42.2\u00b0(0.13), 48.9\u00b0(0.06), 50.2\u00b0(0.1), 52.2\u00b0(0.11), 54.1\u00b0(0.16), 55.6\u00b0(0.25), 56.8\u00b0(0.05), 64.8\u00b0(0.15), 69.7\u00b0(0.06), 70.4\u00b0(0.07), 71.3\u00b0(0.09), 71.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48170", "output": "4.59 2.88 14.02\n90 92 90\nFe 0.000 0.000 0.000\nFe 0.955 0.000 0.675\nFe 0.045 0.000 0.325\nFe 0.413 0.500 0.842\nFe 0.500 0.500 0.500\nFe 0.587 0.500 0.158\nO 0.184 0.500 0.941\nO 0.236 0.000 0.782\nO 0.313 0.000 0.434\nO 0.687 0.000 0.566\nO 0.764 0.000 0.218\nO 0.816 0.500 0.059\nF 0.715 0.500 0.743\nF 0.813 0.500 0.389\nF 0.676 0.000 0.902\nF 0.324 0.000 0.098\nF 0.187 0.500 0.611\nF 0.285 0.500 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrH6C5O4.\nThe XRD pattern shows main peaks at: 10.1\u00b0(1.0), 19.4\u00b0(0.24), 20.4\u00b0(0.15), 23.9\u00b0(0.4), 24.4\u00b0(0.2), 26.1\u00b0(0.09), 27.5\u00b0(0.25), 30.5\u00b0(0.25), 32.2\u00b0(0.16), 34.2\u00b0(0.11), 37.1\u00b0(0.11), 41.3\u00b0(0.08), 42.1\u00b0(0.09), 42.9\u00b0(0.05), 43.7\u00b0(0.06), 48.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112147", "output": "3.45 4.82 9.11\n106 90 98\nZr 0.171 0.208 0.279\nH 0.756 0.356 0.968\nH 0.223 0.305 0.910\nH 0.905 0.858 0.687\nH 0.452 0.924 0.746\nH 0.603 0.434 0.705\nH 0.070 0.369 0.652\nC 0.521 0.865 0.508\nC 0.678 0.986 0.670\nC 0.132 0.740 0.942\nC 0.834 0.312 0.723\nC 0.977 0.416 0.892\nO 0.599 0.017 0.410\nO 0.305 0.616 0.467\nO 0.108 0.860 0.085\nO 0.700 0.343 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeRu.\nThe XRD pattern shows main peaks at: 25.7\u00b0(0.06), 31.6\u00b0(0.16), 36.6\u00b0(0.05), 41.1\u00b0(1.0), 45.2\u00b0(0.52), 62.8\u00b0(0.12), 69.0\u00b0(0.06), 72.0\u00b0(0.29), 77.8\u00b0(0.08), 86.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35542", "output": "4.91 4.91 4.91\n90 90 90\nGe 0.086 0.086 0.086\nGe 0.414 0.914 0.586\nGe 0.914 0.586 0.414\nGe 0.586 0.414 0.914\nRu 0.376 0.376 0.376\nRu 0.124 0.624 0.876\nRu 0.624 0.876 0.124\nRu 0.876 0.124 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiIr2.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.22), 25.8\u00b0(0.36), 33.8\u00b0(0.21), 39.7\u00b0(0.99), 40.1\u00b0(1.0), 42.6\u00b0(0.07), 45.6\u00b0(0.68), 48.0\u00b0(0.29), 66.0\u00b0(0.11), 67.1\u00b0(0.11), 68.4\u00b0(0.42), 80.1\u00b0(0.27), 80.9\u00b0(0.26), 83.9\u00b0(0.13), 85.6\u00b0(0.1), 86.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180691", "output": "3.79 2.79 6.26\n48 107 90\nTi 0.979 0.110 0.056\nIr 0.640 0.124 0.380\nIr 0.317 0.096 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiAs2.\nThe XRD pattern shows main peaks at: 28.8\u00b0(1.0), 33.4\u00b0(0.27), 47.9\u00b0(0.49), 56.9\u00b0(0.39), 59.6\u00b0(0.06), 70.1\u00b0(0.08), 77.5\u00b0(0.13), 79.9\u00b0(0.05), 89.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36308", "output": "5.37 5.37 6.58\n114 114 90\nBe 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nAs 0.125 0.604 0.750\nAs 0.396 0.375 0.250\nAs 0.854 0.875 0.250\nAs 0.625 0.146 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAu4.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.08), 38.0\u00b0(1.0), 43.6\u00b0(0.33), 45.3\u00b0(0.15), 63.4\u00b0(0.11), 64.7\u00b0(0.22), 76.4\u00b0(0.27), 78.8\u00b0(0.12), 81.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92490", "output": "4.00 5.05 5.05\n80 66 66\nMn 0.000 0.000 0.000\nAu 0.601 0.604 0.193\nAu 0.399 0.396 0.807\nAu 0.206 0.193 0.396\nAu 0.794 0.807 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re3P4.\nThe XRD pattern shows main peaks at: 15.7\u00b0(0.38), 17.2\u00b0(0.59), 26.7\u00b0(0.41), 29.4\u00b0(0.46), 30.3\u00b0(0.16), 31.7\u00b0(0.49), 32.8\u00b0(1.0), 35.9\u00b0(0.21), 37.9\u00b0(0.35), 41.6\u00b0(0.22), 43.3\u00b0(0.36), 45.2\u00b0(0.48), 46.0\u00b0(0.27), 46.4\u00b0(0.23), 47.3\u00b0(0.82), 49.1\u00b0(0.23), 54.4\u00b0(0.26), 57.7\u00b0(0.14), 60.5\u00b0(0.18), 70.5\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86345", "output": "3.06 6.09 6.36\n113 103 90\nRe 0.264 0.319 0.528\nRe 0.736 0.681 0.472\nRe 0.000 0.000 0.000\nP 0.086 0.436 0.173\nP 0.914 0.564 0.827\nP 0.352 0.025 0.704\nP 0.648 0.975 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zr5Sn3S.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.2), 31.9\u00b0(0.17), 35.3\u00b0(0.98), 36.5\u00b0(1.0), 38.6\u00b0(0.09), 46.7\u00b0(0.29), 52.5\u00b0(0.17), 56.5\u00b0(0.28), 61.8\u00b0(0.11), 70.9\u00b0(0.16), 73.9\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-145203", "output": "8.56 8.56 6.00\n90 90 120\nZr 0.667 0.333 0.000\nZr 0.000 0.748 0.250\nZr 0.252 0.252 0.250\nZr -0.000 0.252 0.750\nZr 0.252 -0.000 0.750\nZr 0.748 0.000 0.250\nZr 0.667 0.333 0.500\nZr 0.333 0.667 0.500\nZr 0.333 0.667 0.000\nZr 0.748 0.748 0.750\nSn 0.399 0.399 0.750\nSn 0.601 -0.000 0.750\nSn -0.000 0.601 0.750\nSn 0.601 0.601 0.250\nSn 0.399 0.000 0.250\nSn 0.000 0.399 0.250\nS 0.000 0.000 0.000\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2BeCo.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.46), 25.4\u00b0(0.1), 29.7\u00b0(0.25), 32.4\u00b0(0.83), 38.5\u00b0(0.29), 39.5\u00b0(1.0), 42.6\u00b0(0.68), 44.6\u00b0(0.07), 49.4\u00b0(0.37), 50.2\u00b0(0.06), 58.7\u00b0(0.32), 61.7\u00b0(0.2), 71.5\u00b0(0.14), 74.6\u00b0(0.09), 75.1\u00b0(0.13), 75.8\u00b0(0.25), 82.3\u00b0(0.1), 82.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67936", "output": "3.00 3.00 7.02\n90 90 90\nSc 0.000 0.000 0.935\nSc 0.500 0.500 0.316\nBe 0.000 0.000 0.564\nCo 0.500 0.500 0.685"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbC.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.29), 23.9\u00b0(0.89), 33.0\u00b0(1.0), 42.0\u00b0(0.27), 45.7\u00b0(0.06), 48.1\u00b0(0.22), 48.9\u00b0(0.13), 52.3\u00b0(0.19), 54.4\u00b0(0.21), 63.9\u00b0(0.13), 66.4\u00b0(0.1), 69.2\u00b0(0.09), 71.1\u00b0(0.19), 76.4\u00b0(0.08), 84.4\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126810", "output": "4.30 4.30 3.97\n90 90 120\nRb 0.667 0.333 0.750\nC 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Au2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.86), 32.1\u00b0(0.78), 33.3\u00b0(1.0), 46.3\u00b0(0.43), 47.2\u00b0(0.18), 52.6\u00b0(0.22), 57.5\u00b0(0.19), 58.0\u00b0(0.41), 63.6\u00b0(0.13), 67.2\u00b0(0.1), 68.1\u00b0(0.14), 76.4\u00b0(0.14), 77.1\u00b0(0.17), 82.0\u00b0(0.13), 85.5\u00b0(0.16), 86.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158117", "output": "6.18 6.18 6.18\n142 142 53\nCa 0.000 0.000 0.000\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nAu 0.367 0.367 0.000\nAu 0.633 0.633 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeBi.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.08), 27.5\u00b0(1.0), 39.4\u00b0(0.8), 48.7\u00b0(0.32), 56.9\u00b0(0.15), 64.3\u00b0(0.4), 71.4\u00b0(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18360", "output": "4.58 4.58 4.58\n60 59 60\nCe 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaScPb2.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.22), 22.5\u00b0(0.09), 23.8\u00b0(0.54), 29.8\u00b0(0.88), 31.0\u00b0(1.0), 34.1\u00b0(0.16), 37.7\u00b0(0.1), 42.7\u00b0(0.31), 45.9\u00b0(0.35), 49.4\u00b0(0.15), 53.6\u00b0(0.46), 55.7\u00b0(0.29), 61.9\u00b0(0.11), 62.8\u00b0(0.14), 64.5\u00b0(0.09), 70.2\u00b0(0.15), 70.8\u00b0(0.1), 78.9\u00b0(0.15), 80.4\u00b0(0.17), 86.4\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65782", "output": "4.24 4.24 7.90\n90 90 90\nBa 0.500 0.500 0.766\nSc 0.000 0.000 0.383\nPb 0.000 0.000 0.023\nPb 0.500 0.500 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCd.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.09), 30.2\u00b0(0.28), 33.0\u00b0(0.25), 34.5\u00b0(1.0), 45.3\u00b0(0.18), 53.6\u00b0(0.18), 59.9\u00b0(0.2), 64.4\u00b0(0.2), 65.4\u00b0(0.15), 84.6\u00b0(0.08), 89.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127798", "output": "3.42 3.42 5.43\n90 90 120\nTl 0.667 0.333 0.750\nCd 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu5NiPb3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.18), 30.6\u00b0(0.19), 33.6\u00b0(1.0), 34.0\u00b0(0.8), 34.8\u00b0(0.37), 36.0\u00b0(0.07), 42.8\u00b0(0.09), 44.5\u00b0(0.16), 49.5\u00b0(0.15), 52.4\u00b0(0.28), 54.4\u00b0(0.09), 56.3\u00b0(0.11), 59.8\u00b0(0.08), 67.0\u00b0(0.17), 67.9\u00b0(0.11), 80.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-86785", "output": "8.92 8.92 6.54\n90 90 120\nLu 0.237 0.000 0.250\nLu 0.763 0.763 0.250\nLu 0.237 0.237 0.750\nLu 0.000 0.763 0.750\nLu 0.667 0.333 0.000\nLu 0.333 0.667 0.000\nLu 0.333 0.667 0.500\nLu 0.000 0.237 0.250\nLu 0.763 0.000 0.750\nLu 0.667 0.333 0.500\nNi 0.000 0.000 0.000\nNi 0.000 0.000 0.500\nPb 0.000 0.600 0.250\nPb 0.400 0.000 0.750\nPb 0.000 0.400 0.750\nPb 0.400 0.400 0.250\nPb 0.600 0.000 0.250\nPb 0.600 0.600 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Ho.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.45), 21.6\u00b0(0.42), 26.6\u00b0(1.0), 30.8\u00b0(0.51), 34.5\u00b0(0.28), 37.9\u00b0(0.21), 44.1\u00b0(0.36), 46.9\u00b0(0.16), 49.6\u00b0(0.1), 52.2\u00b0(0.39), 54.8\u00b0(0.11), 57.2\u00b0(0.07), 59.6\u00b0(0.12), 66.4\u00b0(0.09), 70.7\u00b0(0.16), 72.8\u00b0(0.14), 74.9\u00b0(0.07), 81.1\u00b0(0.11), 85.2\u00b0(0.08), 87.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125029", "output": "5.81 5.81 5.81\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nHo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgH3.\nThe XRD pattern shows main peaks at: 22.3\u00b0(0.05), 31.7\u00b0(1.0), 45.4\u00b0(0.2), 56.4\u00b0(0.35), 66.2\u00b0(0.1), 75.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3690", "output": "4.00 4.00 4.00\n90 90 90\nK 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nH 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh3W.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.07), 37.7\u00b0(0.24), 41.3\u00b0(0.23), 43.2\u00b0(1.0), 57.1\u00b0(0.14), 68.1\u00b0(0.17), 76.5\u00b0(0.16), 82.8\u00b0(0.2), 84.1\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18789", "output": "5.51 5.51 4.38\n90 90 120\nRh 0.167 0.334 0.750\nRh 0.334 0.167 0.250\nRh 0.833 0.167 0.250\nRh 0.167 0.833 0.750\nRh 0.666 0.833 0.750\nRh 0.833 0.666 0.250\nW 0.667 0.333 0.750\nW 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Sn5.\nThe XRD pattern shows main peaks at: 32.6\u00b0(1.0), 39.1\u00b0(0.24), 56.4\u00b0(0.12), 66.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171482", "output": "4.60 4.62 17.89\n90 97 90\nSm 0.930 0.500 0.860\nSm 0.070 0.500 0.140\nSm 0.796 0.500 0.592\nSm 0.204 0.500 0.408\nSn 0.639 0.500 0.278\nSn 0.361 0.500 0.722\nSn 0.721 -0.000 0.442\nSn 0.279 0.000 0.558\nSn 0.500 0.500 -0.000\nSn 0.572 0.000 0.144\nSn 0.428 -0.000 0.856\nSn 0.861 0.000 0.722\nSn 0.139 -0.000 0.278\nSn -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2In2O5.\nThe XRD pattern shows main peaks at: 29.5\u00b0(1.0), 31.0\u00b0(0.25), 41.0\u00b0(0.16), 43.5\u00b0(0.21), 51.4\u00b0(0.11), 52.6\u00b0(0.2), 54.2\u00b0(0.17), 61.2\u00b0(0.08), 71.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52580", "output": "10.53 6.07 6.07\n59 69 69\nBa 0.625 0.105 0.145\nBa 0.125 0.645 0.605\nBa 0.875 0.375 0.375\nBa 0.375 0.875 0.875\nIn 0.013 0.968 0.005\nIn 0.237 0.245 0.282\nIn 0.513 0.505 0.468\nIn 0.737 0.782 0.745\nO 0.625 0.621 0.629\nO 0.375 0.875 0.375\nO 0.579 0.117 0.733\nO 0.671 0.517 0.133\nO 0.125 0.129 0.121\nO 0.171 0.633 0.017\nO 0.079 0.233 0.617\nO 0.875 0.875 0.375\nO 0.375 0.375 0.375\nO 0.875 0.875 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3Pa.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.7), 21.6\u00b0(0.69), 26.6\u00b0(1.0), 30.8\u00b0(0.52), 34.5\u00b0(0.46), 37.9\u00b0(0.35), 44.1\u00b0(0.38), 46.9\u00b0(0.26), 49.6\u00b0(0.18), 52.2\u00b0(0.46), 54.7\u00b0(0.13), 57.2\u00b0(0.11), 59.5\u00b0(0.21), 66.3\u00b0(0.15), 70.7\u00b0(0.17), 72.8\u00b0(0.17), 74.9\u00b0(0.11), 81.1\u00b0(0.12), 85.1\u00b0(0.12), 87.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125050", "output": "5.81 5.81 5.81\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nPa 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMnFeSi2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.46), 31.3\u00b0(0.08), 34.3\u00b0(0.65), 34.9\u00b0(0.17), 36.0\u00b0(1.0), 44.9\u00b0(0.42), 49.8\u00b0(0.18), 57.7\u00b0(0.3), 58.1\u00b0(0.16), 63.3\u00b0(0.23), 65.3\u00b0(0.13), 76.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109168", "output": "5.88 5.88 5.88\n139 139 58\nLa 0.000 0.000 0.000\nMn 0.250 0.750 0.500\nFe 0.750 0.250 0.500\nSi 0.636 0.636 0.000\nSi 0.364 0.364 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSO2.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.45), 37.9\u00b0(1.0), 38.5\u00b0(0.48), 54.6\u00b0(0.27), 55.1\u00b0(0.58), 65.2\u00b0(0.13), 66.0\u00b0(0.06), 68.8\u00b0(0.27), 80.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179842", "output": "3.36 3.36 4.68\n90 90 90\nCa 0.500 0.500 0.503\nS 0.000 0.000 0.003\nO -0.000 0.000 0.501\nO 0.500 0.500 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al4InAgS8.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.32), 17.2\u00b0(0.26), 24.6\u00b0(0.57), 28.4\u00b0(0.41), 28.7\u00b0(1.0), 34.8\u00b0(0.4), 37.9\u00b0(0.14), 42.3\u00b0(0.12), 43.2\u00b0(0.12), 45.7\u00b0(0.29), 49.6\u00b0(0.46), 50.4\u00b0(0.48), 73.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121643", "output": "7.36 7.36 7.36\n59 59 59\nAl 0.376 0.376 0.376\nAl 0.520 0.993 0.993\nAl 0.993 0.993 0.520\nAl 0.993 0.520 0.993\nIn 0.995 0.995 0.995\nAg 0.630 0.630 0.630\nS 0.220 0.748 0.748\nS 0.748 0.748 0.220\nS 0.748 0.220 0.748\nS 0.762 0.762 0.762\nS 0.770 0.251 0.251\nS 0.251 0.251 0.770\nS 0.251 0.770 0.251\nS 0.243 0.243 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PbO4.\nThe XRD pattern shows main peaks at: 13.2\u00b0(0.23), 28.6\u00b0(1.0), 29.0\u00b0(0.61), 39.4\u00b0(0.18), 40.3\u00b0(0.12), 41.4\u00b0(0.31), 50.4\u00b0(0.18), 51.1\u00b0(0.42), 59.2\u00b0(0.14), 60.0\u00b0(0.1), 68.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-113843", "output": "7.39 7.39 7.39\n145 145 49\nBa 0.356 0.356 0.000\nBa 0.644 0.644 0.000\nPb 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500\nO 0.837 0.837 0.000\nO 0.163 0.163 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2ZnNi2.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.42), 33.1\u00b0(0.17), 35.0\u00b0(1.0), 37.3\u00b0(0.31), 39.7\u00b0(0.26), 40.1\u00b0(0.3), 41.2\u00b0(0.44), 43.0\u00b0(0.3), 44.9\u00b0(0.11), 55.3\u00b0(0.15), 58.2\u00b0(0.16), 60.3\u00b0(0.26), 61.9\u00b0(0.11), 63.9\u00b0(0.07), 69.4\u00b0(0.06), 71.6\u00b0(0.26), 73.5\u00b0(0.11), 85.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17263", "output": "4.21 5.30 5.30\n61 66 66\nTb 0.796 0.704 0.704\nTb 0.204 0.296 0.296\nZn 0.000 0.000 0.000\nNi 0.500 0.273 0.727\nNi 0.500 0.727 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSc2Si2.\nThe XRD pattern shows main peaks at: 14.9\u00b0(0.12), 21.9\u00b0(0.43), 29.2\u00b0(0.13), 30.0\u00b0(0.19), 30.6\u00b0(0.55), 33.0\u00b0(1.0), 41.8\u00b0(0.35), 43.4\u00b0(0.29), 47.7\u00b0(0.12), 52.3\u00b0(0.15), 52.7\u00b0(0.25), 55.2\u00b0(0.13), 58.2\u00b0(0.07), 60.7\u00b0(0.11), 61.8\u00b0(0.22), 70.8\u00b0(0.22), 74.3\u00b0(0.07), 77.9\u00b0(0.09), 84.5\u00b0(0.06), 86.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156139", "output": "6.70 6.70 6.70\n142 142 54\nPr 0.000 0.000 0.000\nSc 0.750 0.250 0.500\nSc 0.250 0.750 0.500\nSi 0.397 0.397 -0.000\nSi 0.603 0.603 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiAlS4.\nThe XRD pattern shows main peaks at: 14.8\u00b0(0.53), 24.5\u00b0(0.09), 28.3\u00b0(0.17), 29.0\u00b0(0.45), 29.9\u00b0(0.16), 34.2\u00b0(0.51), 35.1\u00b0(0.93), 45.0\u00b0(0.23), 46.0\u00b0(0.22), 49.9\u00b0(1.0), 51.0\u00b0(0.22), 62.1\u00b0(0.15), 62.8\u00b0(0.13), 72.1\u00b0(0.07), 74.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133540", "output": "7.28 7.32 7.32\n58 60 60\nMg 0.876 0.874 0.874\nMg 0.124 0.126 0.126\nTi 0.500 0.500 -0.000\nTi 0.500 -0.000 0.500\nAl 0.500 0.500 0.500\nAl 0.000 0.500 0.500\nS 0.753 0.733 0.733\nS 0.262 0.260 0.716\nS 0.262 0.716 0.260\nS 0.720 0.267 0.267\nS 0.738 0.284 0.740\nS 0.280 0.733 0.733\nS 0.247 0.267 0.267\nS 0.738 0.740 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UIr2.\nThe XRD pattern shows main peaks at: 33.6\u00b0(0.31), 39.6\u00b0(1.0), 41.4\u00b0(0.36), 60.0\u00b0(0.09), 64.0\u00b0(0.32), 70.5\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19796", "output": "5.34 5.34 5.34\n60 60 59\nU 0.875 0.875 0.875\nU 0.125 0.125 0.125\nIr 0.500 0.500 0.500\nIr 0.500 0.500 0.000\nIr -0.000 0.500 0.500\nIr 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IBr.\nThe XRD pattern shows main peaks at: 20.5\u00b0(0.1), 21.6\u00b0(1.0), 29.2\u00b0(0.93), 29.9\u00b0(0.07), 36.6\u00b0(1.0), 41.7\u00b0(0.35), 44.0\u00b0(0.14), 47.4\u00b0(0.46), 53.6\u00b0(0.33), 60.5\u00b0(0.12), 62.2\u00b0(0.22), 65.0\u00b0(0.19), 68.5\u00b0(0.16), 72.8\u00b0(0.27), 75.9\u00b0(0.11), 77.7\u00b0(0.11), 83.3\u00b0(0.09), 85.1\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-117793", "output": "4.33 4.33 4.12\n90 90 90\nI 0.500 0.500 0.000\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeNiP.\nThe XRD pattern shows main peaks at: 40.8\u00b0(1.0), 44.8\u00b0(0.48), 47.9\u00b0(0.39), 53.5\u00b0(0.2), 54.8\u00b0(0.2), 55.3\u00b0(0.14), 67.2\u00b0(0.05), 73.4\u00b0(0.08), 74.7\u00b0(0.18), 80.2\u00b0(0.13), 89.8\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90056", "output": "3.42 5.80 5.80\n119 90 90\nFe 0.500 0.601 -0.000\nFe 0.500 0.399 0.399\nFe 0.500 0.000 0.601\nNi 0.000 0.258 -0.000\nNi 0.000 0.742 0.742\nNi 0.000 -0.000 0.258\nP 0.000 0.333 0.667\nP 0.000 0.667 0.333\nP 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCd.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.62), 32.1\u00b0(0.51), 34.0\u00b0(1.0), 40.6\u00b0(0.66), 45.0\u00b0(0.18), 56.0\u00b0(0.22), 59.6\u00b0(0.16), 66.1\u00b0(0.06), 67.2\u00b0(0.13), 71.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93314", "output": "3.28 3.28 14.25\n90 90 120\nMg 0.333 0.667 0.167\nMg 0.000 0.000 0.500\nMg 0.667 0.333 0.833\nCd 0.000 0.000 0.000\nCd 0.667 0.333 0.333\nCd 0.333 0.667 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCe3.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 36.9\u00b0(0.16), 37.4\u00b0(0.33), 53.6\u00b0(0.22), 63.5\u00b0(0.14), 64.1\u00b0(0.26), 67.1\u00b0(0.11), 88.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109309", "output": "5.94 5.94 5.94\n132 132 69\nTb 0.000 0.000 0.000\nCe 0.750 0.250 0.500\nCe 0.250 0.750 0.500\nCe 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeGeIr.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.35), 33.5\u00b0(0.28), 34.6\u00b0(1.0), 37.4\u00b0(0.06), 40.1\u00b0(0.16), 40.8\u00b0(0.53), 45.2\u00b0(0.13), 48.6\u00b0(0.09), 51.8\u00b0(0.06), 54.6\u00b0(0.15), 58.7\u00b0(0.1), 66.3\u00b0(0.13), 68.0\u00b0(0.09), 70.6\u00b0(0.1), 74.8\u00b0(0.09), 76.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152110", "output": "4.40 7.06 7.68\n90 90 90\nCe 0.250 0.986 0.300\nCe 0.750 0.514 0.800\nCe 0.750 0.014 0.700\nCe 0.250 0.486 0.200\nGe 0.250 0.322 0.582\nGe 0.750 0.178 0.082\nGe 0.750 0.678 0.418\nGe 0.250 0.822 0.918\nIr 0.250 0.719 0.591\nIr 0.750 0.781 0.091\nIr 0.750 0.281 0.409\nIr 0.250 0.219 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnH4C3O6.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.92), 18.3\u00b0(0.59), 19.3\u00b0(1.0), 19.6\u00b0(0.54), 23.5\u00b0(0.42), 24.7\u00b0(0.48), 25.1\u00b0(0.27), 26.3\u00b0(0.44), 28.0\u00b0(0.19), 28.3\u00b0(0.2), 28.8\u00b0(0.32), 31.0\u00b0(0.24), 35.0\u00b0(0.19), 35.3\u00b0(0.22), 38.3\u00b0(0.19), 39.1\u00b0(0.21), 41.4\u00b0(0.23), 45.4\u00b0(0.14), 45.9\u00b0(0.15), 46.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101882", "output": "4.57 5.13 6.71\n107 90 97\nSn 0.127 0.134 0.857\nH 0.520 0.657 0.288\nH 0.454 0.450 0.460\nH 0.338 0.605 0.878\nH 0.147 0.957 0.153\nC 0.816 0.347 0.258\nC 0.806 0.774 0.557\nC 0.624 0.553 0.386\nO 0.366 0.422 0.776\nO 0.281 0.927 0.034\nO 0.899 0.398 0.085\nO 0.885 0.157 0.319\nO 0.689 0.938 0.711\nO 0.089 0.804 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAsO.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.13), 28.2\u00b0(0.29), 32.8\u00b0(1.0), 44.0\u00b0(0.19), 50.0\u00b0(0.19), 58.9\u00b0(0.18), 61.2\u00b0(0.28), 80.8\u00b0(0.07), 82.7\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180235", "output": "3.65 3.65 5.42\n90 90 120\nTl 0.000 0.000 -0.000\nAs 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoZnIn.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.1), 33.6\u00b0(1.0), 38.6\u00b0(0.6), 51.4\u00b0(0.08), 52.1\u00b0(0.28), 66.1\u00b0(0.23), 66.7\u00b0(0.26), 69.9\u00b0(0.11), 82.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35902", "output": "4.66 4.66 7.11\n90 90 120\nHo 0.000 0.000 0.500\nHo 0.000 0.000 0.000\nZn 0.333 0.667 0.250\nZn 0.667 0.333 0.750\nIn 0.333 0.667 0.750\nIn 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnCl.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.36), 29.7\u00b0(0.29), 31.0\u00b0(1.0), 34.7\u00b0(0.11), 35.4\u00b0(0.23), 40.1\u00b0(0.51), 46.8\u00b0(0.15), 52.7\u00b0(0.23), 54.5\u00b0(0.19), 56.0\u00b0(0.12), 62.4\u00b0(0.14), 65.1\u00b0(0.24), 68.2\u00b0(0.1), 79.3\u00b0(0.07), 86.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32134", "output": "3.47 3.47 10.15\n90 90 119\nSn 0.000 0.000 0.313\nSn 0.333 0.667 0.813\nCl 0.000 0.000 0.062\nCl 0.333 0.667 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni3OF5.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 35.2\u00b0(0.24), 35.6\u00b0(0.34), 38.5\u00b0(0.08), 40.6\u00b0(0.16), 43.5\u00b0(0.06), 53.4\u00b0(0.28), 54.1\u00b0(0.34), 56.5\u00b0(0.08), 61.0\u00b0(0.1), 68.1\u00b0(0.13), 69.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-112814", "output": "3.04 6.52 10.40\n69 90 90\nNi 0.000 0.017 0.996\nNi 0.500 0.473 0.007\nNi 0.500 0.837 0.331\nNi 0.000 0.670 0.667\nNi 0.000 0.324 0.351\nNi 0.500 0.174 0.653\nO 0.000 0.295 0.012\nO 0.500 0.240 0.465\nF 0.000 0.962 0.685\nF 0.500 0.582 0.799\nF 0.500 0.762 0.534\nF 0.500 0.420 0.210\nF 0.500 0.907 0.129\nF 0.000 0.700 -0.010\nF 0.000 0.376 0.650\nF 0.000 0.630 0.352\nF 0.000 0.043 0.309\nF 0.500 0.089 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SbAuCl6.\nThe XRD pattern shows main peaks at: 16.7\u00b0(1.0), 23.8\u00b0(1.0), 33.9\u00b0(0.7), 38.0\u00b0(0.57), 41.8\u00b0(0.49), 48.6\u00b0(0.5), 60.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110353", "output": "7.49 7.49 7.49\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSb 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nCl 0.750 0.250 0.250\nCl 0.250 0.250 0.750\nCl 0.250 0.750 0.750\nCl 0.250 0.750 0.250\nCl 0.750 0.250 0.750\nCl 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc7BCl12.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.07), 13.6\u00b0(0.23), 18.7\u00b0(0.1), 23.2\u00b0(0.08), 30.3\u00b0(0.14), 33.3\u00b0(0.06), 35.1\u00b0(1.0), 50.5\u00b0(0.56), 63.1\u00b0(0.17), 84.9\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26851", "output": "8.07 8.07 8.07\n107 107 107\nSc 0.500 0.500 0.500\nSc 0.315 0.031 0.105\nSc 0.105 0.315 0.031\nSc 0.031 0.105 0.315\nSc 0.685 0.969 0.895\nSc 0.895 0.685 0.969\nSc 0.969 0.895 0.685\nB 0.000 0.000 0.000\nCl 0.772 0.314 0.923\nCl 0.614 0.844 0.535\nCl 0.686 0.077 0.228\nCl 0.228 0.686 0.077\nCl 0.077 0.228 0.686\nCl 0.465 0.386 0.156\nCl 0.156 0.465 0.386\nCl 0.386 0.156 0.465\nCl 0.535 0.614 0.844\nCl 0.844 0.535 0.614\nCl 0.314 0.923 0.772\nCl 0.923 0.772 0.314"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2AgIr.\nThe XRD pattern shows main peaks at: 36.3\u00b0(1.0), 52.3\u00b0(0.18), 65.4\u00b0(0.37), 77.2\u00b0(0.11), 88.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41223", "output": "4.95 4.95 4.95\n60 60 60\nDy 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nAg 0.250 0.250 0.250\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3Ga.\nThe XRD pattern shows main peaks at: 23.3\u00b0(0.12), 31.6\u00b0(0.25), 34.7\u00b0(0.24), 36.2\u00b0(1.0), 47.6\u00b0(0.16), 56.3\u00b0(0.19), 63.1\u00b0(0.21), 67.8\u00b0(0.22), 68.8\u00b0(0.15), 89.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39212", "output": "6.54 6.54 5.18\n90 90 120\nLu 0.655 0.828 0.250\nLu 0.172 0.828 0.250\nLu 0.172 0.345 0.250\nLu 0.345 0.172 0.750\nLu 0.828 0.172 0.750\nLu 0.828 0.655 0.750\nGa 0.333 0.667 0.750\nGa 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAg.\nThe XRD pattern shows main peaks at: 33.7\u00b0(1.0), 48.4\u00b0(0.18), 60.3\u00b0(0.36), 70.9\u00b0(0.11), 80.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14941", "output": "3.76 3.76 3.76\n90 90 90\nPr 0.500 0.500 0.500\nAg 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Mg.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.14), 22.8\u00b0(0.23), 24.8\u00b0(1.0), 25.4\u00b0(0.41), 34.7\u00b0(0.13), 36.2\u00b0(0.18), 43.5\u00b0(0.19), 44.4\u00b0(0.26), 44.8\u00b0(0.12), 47.0\u00b0(0.07), 51.0\u00b0(0.1), 56.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38243", "output": "5.17 8.28 7.02\n64 90 71\nRb 0.468 0.064 0.385\nRb 0.250 0.500 0.666\nRb 0.032 0.936 0.949\nMg 0.750 0.500 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3S.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 49.7\u00b0(0.22), 61.9\u00b0(0.36), 72.9\u00b0(0.12), 83.2\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79487", "output": "3.18 3.18 3.18\n109 109 109\nH 0.000 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 -0.000\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2ScAl.\nThe XRD pattern shows main peaks at: 20.4\u00b0(0.43), 29.2\u00b0(0.37), 35.9\u00b0(1.0), 41.8\u00b0(0.34), 47.0\u00b0(0.19), 51.6\u00b0(0.16), 60.4\u00b0(0.24), 64.7\u00b0(0.08), 68.7\u00b0(0.07), 72.1\u00b0(0.13), 72.5\u00b0(0.26), 76.1\u00b0(0.1), 83.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190917", "output": "4.35 4.32 4.32\n90 90 90\nSc 0.500 -0.000 0.000\nHf 0.000 0.000 0.500\nHf 0.000 0.500 0.000\nAl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyIr3.\nThe XRD pattern shows main peaks at: 38.4\u00b0(1.0), 44.6\u00b0(0.47), 65.0\u00b0(0.3), 78.1\u00b0(0.35), 82.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-129213", "output": "4.06 4.06 4.06\n90 90 90\nDy 0.000 0.000 0.000\nIr 0.000 0.500 0.500\nIr 0.500 0.000 0.500\nIr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPt3.\nThe XRD pattern shows main peaks at: 9.7\u00b0(0.19), 19.5\u00b0(0.08), 29.4\u00b0(0.14), 37.6\u00b0(0.07), 39.8\u00b0(1.0), 41.1\u00b0(0.11), 46.2\u00b0(0.57), 58.4\u00b0(0.09), 67.6\u00b0(0.21), 81.3\u00b0(0.27), 85.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104671", "output": "9.25 9.25 9.25\n17 17 17\nV 0.000 0.000 0.000\nPt 0.256 0.256 0.256\nPt 0.500 0.500 0.500\nPt 0.744 0.744 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2B4Mo.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.07), 28.4\u00b0(0.13), 29.6\u00b0(0.62), 30.8\u00b0(0.09), 37.0\u00b0(0.94), 43.2\u00b0(0.29), 44.5\u00b0(1.0), 46.4\u00b0(0.55), 51.4\u00b0(0.24), 59.4\u00b0(0.16), 60.2\u00b0(0.12), 62.2\u00b0(0.14), 72.0\u00b0(0.23), 74.8\u00b0(0.23), 76.2\u00b0(0.1), 78.8\u00b0(0.09), 81.1\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17321", "output": "2.98 3.11 6.64\n103 102 90\nFe 0.816 0.816 0.632\nFe 0.184 0.184 0.368\nB 0.925 0.425 0.851\nB 0.075 0.575 0.149\nB 0.348 0.348 0.696\nB 0.652 0.652 0.304\nMo 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSb2As.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.07), 29.8\u00b0(0.88), 35.4\u00b0(1.0), 42.6\u00b0(0.3), 56.6\u00b0(0.53), 61.9\u00b0(0.11), 66.9\u00b0(0.12), 70.2\u00b0(0.14), 73.4\u00b0(0.12), 75.0\u00b0(0.09), 88.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179715", "output": "4.24 4.24 6.32\n90 90 90\nSr 0.500 0.500 -0.000\nSb 0.000 -0.000 0.724\nSb -0.000 0.000 0.276\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be3Si.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.34), 29.3\u00b0(0.97), 37.4\u00b0(0.24), 46.1\u00b0(1.0), 48.1\u00b0(0.24), 53.9\u00b0(0.36), 60.8\u00b0(0.11), 62.5\u00b0(0.2), 79.6\u00b0(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111250", "output": "4.18 4.18 4.18\n131 131 70\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nBe 0.500 0.500 0.000\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3Mo5.\nThe XRD pattern shows main peaks at: 24.4\u00b0(0.1), 28.2\u00b0(0.31), 30.1\u00b0(0.3), 35.4\u00b0(0.07), 37.6\u00b0(0.57), 38.2\u00b0(0.45), 41.7\u00b0(1.0), 42.9\u00b0(0.38), 43.4\u00b0(0.83), 62.6\u00b0(0.23), 64.5\u00b0(0.09), 67.0\u00b0(0.12), 67.8\u00b0(0.4), 70.1\u00b0(0.25), 74.8\u00b0(0.09), 85.8\u00b0(0.14), 86.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154600", "output": "7.31 7.31 5.08\n90 90 119\nSi 0.606 1.000 0.250\nSi 1.000 0.606 0.250\nSi 0.394 0.394 0.250\nSi 0.394 0.000 0.750\nSi 0.000 0.394 0.750\nSi 0.606 0.606 0.750\nMo 0.333 0.667 0.000\nMo 0.667 0.333 0.500\nMo 0.667 0.333 0.000\nMo 0.333 0.667 0.500\nMo 0.239 0.000 0.250\nMo 0.000 0.239 0.250\nMo 0.761 0.761 0.250\nMo 0.761 1.000 0.750\nMo 1.000 0.761 0.750\nMo 0.239 0.239 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaPt3.\nThe XRD pattern shows main peaks at: 36.4\u00b0(0.1), 36.9\u00b0(0.25), 39.0\u00b0(0.42), 41.5\u00b0(0.56), 41.9\u00b0(1.0), 54.8\u00b0(0.16), 65.8\u00b0(0.16), 66.7\u00b0(0.09), 72.6\u00b0(0.19), 79.3\u00b0(0.21), 80.1\u00b0(0.1), 80.6\u00b0(0.06), 81.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18781", "output": "4.62 4.93 5.61\n90 90 90\nTa 0.500 0.661 0.500\nTa 0.000 0.339 0.000\nPt 0.000 0.834 0.250\nPt 0.500 0.166 0.250\nPt 0.000 0.834 0.750\nPt 0.500 0.166 0.750\nPt 0.000 0.343 0.500\nPt 0.500 0.657 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3VO3.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.55), 16.6\u00b0(0.57), 17.4\u00b0(0.35), 21.4\u00b0(0.68), 21.8\u00b0(0.34), 22.3\u00b0(0.24), 22.8\u00b0(0.44), 30.6\u00b0(0.33), 32.6\u00b0(0.37), 33.6\u00b0(0.58), 34.3\u00b0(0.96), 35.3\u00b0(0.83), 36.9\u00b0(0.91), 37.9\u00b0(0.93), 39.3\u00b0(0.4), 43.2\u00b0(1.0), 49.4\u00b0(0.23), 56.3\u00b0(0.33), 56.8\u00b0(0.28), 58.8\u00b0(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-144767", "output": "5.73 5.87 6.36\n65 90 85\nNa 0.061 0.770 0.446\nNa 0.939 0.230 0.554\nNa 0.151 0.762 0.979\nNa 0.849 0.238 0.021\nNa 0.424 0.278 0.751\nNa 0.576 0.722 0.249\nV 0.623 0.799 0.705\nV 0.377 0.201 0.295\nO 0.238 0.089 0.109\nO 0.762 0.911 0.891\nO 0.248 0.465 0.352\nO 0.752 0.535 0.648\nO 0.311 0.951 0.617\nO 0.689 0.049 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2AlCd.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.08), 23.9\u00b0(0.19), 34.1\u00b0(1.0), 42.1\u00b0(0.06), 49.0\u00b0(0.18), 55.2\u00b0(0.08), 61.1\u00b0(0.33), 71.8\u00b0(0.11), 82.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-157079", "output": "5.26 5.26 5.26\n60 60 60\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nAl 0.250 0.250 0.250\nCd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SnBr6.\nThe XRD pattern shows main peaks at: 14.6\u00b0(0.55), 16.0\u00b0(0.29), 17.3\u00b0(0.32), 27.6\u00b0(0.27), 28.7\u00b0(0.25), 29.5\u00b0(1.0), 32.0\u00b0(0.38), 32.4\u00b0(0.62), 35.1\u00b0(0.64), 36.9\u00b0(0.09), 39.4\u00b0(0.25), 43.0\u00b0(0.17), 48.5\u00b0(0.5), 50.4\u00b0(0.14), 51.9\u00b0(0.22), 54.9\u00b0(0.19), 61.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-95602", "output": "7.24 7.24 11.06\n90 90 89\nK 0.500 0.500 -0.000\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nK -0.000 0.000 0.500\nSn 0.500 -0.000 0.250\nSn 0.000 0.500 0.750\nBr 0.199 0.806 0.750\nBr 0.801 0.194 0.750\nBr 0.694 0.699 0.750\nBr 0.301 0.306 0.250\nBr 0.306 0.301 0.750\nBr 0.500 1.000 0.009\nBr 0.000 0.500 0.991\nBr 0.806 0.199 0.250\nBr 0.000 0.500 0.509\nBr 0.500 1.000 0.491\nBr 0.699 0.694 0.250\nBr 0.194 0.801 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeV2Os.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.68), 29.6\u00b0(0.59), 32.7\u00b0(0.23), 34.0\u00b0(0.6), 42.4\u00b0(0.63), 44.7\u00b0(1.0), 45.7\u00b0(0.21), 50.0\u00b0(0.08), 54.6\u00b0(0.22), 59.2\u00b0(0.1), 61.5\u00b0(0.19), 64.1\u00b0(0.08), 67.6\u00b0(0.14), 69.8\u00b0(0.11), 71.5\u00b0(0.09), 72.2\u00b0(0.15), 76.4\u00b0(0.08), 79.2\u00b0(0.37), 83.1\u00b0(0.08), 84.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74063", "output": "3.01 3.01 5.48\n90 90 90\nBe 0.000 0.000 0.509\nV 0.000 0.000 0.003\nV 0.500 0.500 0.267\nOs 0.500 0.500 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCo2S2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.88), 25.2\u00b0(0.54), 25.7\u00b0(0.11), 31.4\u00b0(1.0), 37.8\u00b0(0.94), 40.7\u00b0(0.07), 44.1\u00b0(0.19), 51.1\u00b0(0.44), 51.8\u00b0(0.11), 53.2\u00b0(0.8), 57.9\u00b0(0.2), 61.3\u00b0(0.27), 64.9\u00b0(0.1), 75.2\u00b0(0.13), 75.8\u00b0(0.13), 80.8\u00b0(0.07), 83.8\u00b0(0.06), 87.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182892", "output": "7.50 7.50 7.50\n152 152 39\nZn 0.000 0.000 0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nS 0.660 0.660 -0.000\nS 0.340 0.340 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2UO6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.06), 28.4\u00b0(1.0), 32.9\u00b0(0.42), 47.1\u00b0(0.51), 55.9\u00b0(0.42), 58.5\u00b0(0.07), 69.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-90520", "output": "3.87 6.65 5.46\n65 90 73\nCe 0.671 0.667 0.666\nCe 0.338 0.333 0.333\nU 0.004 0.000 1.000\nO 0.165 0.679 0.917\nO 0.504 0.000 0.762\nO 0.165 0.679 0.404\nO 0.844 0.321 0.596\nO 0.504 0.000 0.238\nO 0.844 0.321 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn2CoO6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(1.0), 34.4\u00b0(0.17), 36.9\u00b0(0.25), 37.8\u00b0(0.09), 41.1\u00b0(0.28), 45.1\u00b0(0.47), 47.3\u00b0(0.09), 59.4\u00b0(0.08), 62.6\u00b0(0.18), 65.3\u00b0(0.06), 66.0\u00b0(0.07), 67.4\u00b0(0.06), 80.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116500", "output": "5.03 5.03 8.79\n63 63 32\nLi 0.332 0.332 0.849\nLi -0.000 0.000 0.500\nLi 0.668 0.668 0.151\nMn 0.673 0.673 0.681\nMn 0.327 0.327 0.319\nCo 0.000 0.000 0.000\nO 0.347 0.347 0.067\nO 0.017 0.017 0.766\nO 0.674 0.674 0.404\nO 0.326 0.326 0.596\nO 0.983 0.983 0.234\nO 0.653 0.653 0.933"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeRh3.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.28), 41.5\u00b0(0.26), 43.3\u00b0(1.0), 57.4\u00b0(0.16), 68.3\u00b0(0.18), 77.0\u00b0(0.18), 83.2\u00b0(0.21), 84.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101569", "output": "5.50 5.50 4.35\n90 90 120\nGe 0.333 0.667 0.750\nGe 0.667 0.333 0.250\nRh 0.167 0.333 0.250\nRh 0.667 0.833 0.250\nRh 0.167 0.833 0.250\nRh 0.833 0.667 0.750\nRh 0.333 0.167 0.750\nRh 0.833 0.167 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbRbSe2.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.31), 22.5\u00b0(0.06), 25.5\u00b0(0.07), 28.7\u00b0(1.0), 36.1\u00b0(0.13), 39.1\u00b0(0.36), 42.8\u00b0(0.4), 45.8\u00b0(0.05), 49.0\u00b0(0.08), 52.3\u00b0(0.2), 59.3\u00b0(0.11), 64.5\u00b0(0.12), 69.8\u00b0(0.17), 78.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1717", "output": "8.29 8.29 8.29\n29 29 29\nTb 0.500 0.500 0.500\nRb 0.000 0.000 0.000\nSe 0.233 0.233 0.233\nSe 0.767 0.767 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UB2Ir3.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.12), 34.0\u00b0(0.72), 38.0\u00b0(1.0), 43.7\u00b0(0.41), 47.9\u00b0(0.2), 58.1\u00b0(0.1), 59.3\u00b0(0.28), 66.1\u00b0(0.12), 68.6\u00b0(0.17), 71.6\u00b0(0.3), 78.9\u00b0(0.13), 81.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15886", "output": "5.47 5.47 3.17\n90 90 120\nU 0.000 0.000 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000\nIr 0.500 -0.000 0.500\nIr 0.500 0.500 0.500\nIr -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Ti2Fe3O10.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.77), 18.6\u00b0(0.74), 23.4\u00b0(0.17), 27.3\u00b0(0.23), 30.3\u00b0(0.17), 33.2\u00b0(0.07), 36.2\u00b0(0.21), 36.9\u00b0(0.07), 37.9\u00b0(0.14), 38.4\u00b0(0.06), 43.9\u00b0(1.0), 44.7\u00b0(0.47), 64.0\u00b0(0.36), 65.0\u00b0(0.2), 81.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-162080", "output": "5.03 5.03 7.56\n71 108 98\nLi 0.222 0.500 0.408\nLi 0.417 0.519 0.791\nLi 0.502 0.997 0.503\nLi 0.781 0.491 0.597\nLi 0.591 0.487 0.213\nTi 0.107 0.005 0.695\nTi 0.887 0.990 0.291\nFe -0.001 0.492 0.004\nFe 0.319 0.009 0.101\nFe 0.687 0.993 0.910\nO 0.015 0.235 0.855\nO 0.137 0.771 0.545\nO 0.332 0.744 0.942\nO 0.232 0.247 0.244\nO 0.439 0.232 0.668\nO 0.566 0.757 0.347\nO 0.770 0.758 0.774\nO 0.663 0.262 0.046\nO 0.861 0.222 0.456\nO 0.944 0.749 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaCl.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.88), 30.7\u00b0(0.46), 37.6\u00b0(1.0), 43.6\u00b0(0.14), 49.2\u00b0(0.7), 54.3\u00b0(0.14), 67.8\u00b0(0.25), 76.2\u00b0(0.19), 80.1\u00b0(0.08), 88.2\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138113", "output": "4.79 4.79 2.92\n90 90 120\nBe 0.000 0.000 0.000\nGa 0.667 0.333 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IClO.\nThe XRD pattern shows main peaks at: 22.9\u00b0(1.0), 32.6\u00b0(0.4), 40.1\u00b0(0.35), 46.7\u00b0(0.58), 52.6\u00b0(0.19), 63.3\u00b0(0.17), 68.2\u00b0(0.15), 72.9\u00b0(0.06), 77.6\u00b0(0.09), 86.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115871", "output": "4.49 4.49 3.88\n90 90 120\nI 0.333 0.667 0.000\nCl 0.000 0.000 0.000\nO 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfAl2Ga.\nThe XRD pattern shows main peaks at: 19.5\u00b0(0.54), 24.8\u00b0(0.35), 32.4\u00b0(0.32), 37.6\u00b0(0.11), 38.1\u00b0(1.0), 39.6\u00b0(0.2), 46.5\u00b0(0.29), 50.9\u00b0(0.18), 52.1\u00b0(0.17), 62.7\u00b0(0.24), 67.8\u00b0(0.07), 70.9\u00b0(0.16), 80.6\u00b0(0.2), 81.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187867", "output": "3.91 5.32 5.32\n117 111 111\nHf 0.500 0.750 0.250\nAl 0.000 -0.000 0.000\nAl 0.000 0.500 0.500\nGa 0.500 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4MgV.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.71), 29.5\u00b0(1.0), 30.9\u00b0(0.8), 35.8\u00b0(0.31), 39.1\u00b0(0.2), 47.1\u00b0(0.34), 51.5\u00b0(0.37), 54.1\u00b0(0.16), 60.5\u00b0(0.13), 61.3\u00b0(0.34), 64.3\u00b0(0.07), 66.6\u00b0(0.08), 72.3\u00b0(0.22), 75.9\u00b0(0.05), 83.4\u00b0(0.07), 84.1\u00b0(0.07), 86.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64376", "output": "7.09 7.09 7.09\n60 60 60\nBa 0.123 0.626 0.626\nBa 0.626 0.626 0.626\nBa 0.626 0.123 0.626\nBa 0.626 0.626 0.123\nMg 0.250 0.250 0.250\nV 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMg2.\nThe XRD pattern shows main peaks at: 16.4\u00b0(0.36), 17.9\u00b0(0.1), 18.7\u00b0(0.41), 24.4\u00b0(0.1), 28.6\u00b0(0.71), 31.7\u00b0(1.0), 33.2\u00b0(0.14), 33.9\u00b0(0.47), 34.4\u00b0(0.38), 43.2\u00b0(0.17), 50.7\u00b0(0.15), 52.7\u00b0(0.45), 54.2\u00b0(0.13), 57.6\u00b0(0.13), 59.3\u00b0(0.16), 68.8\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-171051", "output": "6.24 6.24 9.93\n90 90 119\nLa 0.667 0.333 0.578\nLa 0.333 0.667 0.422\nLa 0.333 0.667 0.078\nLa 0.667 0.333 0.922\nMg -0.000 -0.000 0.500\nMg -0.000 -0.000 0.000\nMg 0.170 0.341 0.750\nMg 0.171 0.829 0.750\nMg 0.659 0.829 0.750\nMg 0.829 0.659 0.250\nMg 0.829 0.171 0.250\nMg 0.341 0.170 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrC2O6.\nThe XRD pattern shows main peaks at: 18.8\u00b0(0.88), 19.6\u00b0(1.0), 22.7\u00b0(0.24), 23.3\u00b0(0.51), 30.8\u00b0(0.14), 32.3\u00b0(0.5), 38.1\u00b0(0.1), 39.3\u00b0(0.17), 40.1\u00b0(0.11), 40.4\u00b0(0.12), 41.3\u00b0(0.15), 41.7\u00b0(0.14), 43.3\u00b0(0.08), 45.4\u00b0(0.07), 47.5\u00b0(0.08), 51.1\u00b0(0.13), 56.5\u00b0(0.19), 58.1\u00b0(0.08), 58.7\u00b0(0.12), 63.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48884", "output": "4.80 7.78 6.51\n90 114 90\nLi 0.516 0.952 0.360\nLi 0.484 0.452 0.640\nCr 0.259 0.995 0.759\nCr 0.741 0.495 0.241\nC 0.527 0.736 0.892\nC 0.473 0.236 0.108\nC 0.041 0.753 0.399\nC 0.959 0.253 0.601\nO 0.749 0.746 0.346\nO 0.251 0.246 0.654\nO 0.193 0.895 0.456\nO 0.166 0.609 0.386\nO 0.337 0.373 0.128\nO 0.658 0.586 0.937\nO 0.241 0.756 0.854\nO 0.759 0.256 0.146\nO 0.807 0.395 0.544\nO 0.663 0.873 0.872\nO 0.342 0.086 0.063\nO 0.834 0.109 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTlRe4.\nThe XRD pattern shows main peaks at: 20.7\u00b0(0.41), 24.0\u00b0(0.14), 34.2\u00b0(0.12), 40.3\u00b0(1.0), 42.2\u00b0(0.62), 49.1\u00b0(0.14), 53.9\u00b0(0.11), 55.4\u00b0(0.05), 65.4\u00b0(0.32), 72.0\u00b0(0.3), 75.9\u00b0(0.08), 85.9\u00b0(0.12), 87.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64939", "output": "5.25 5.25 5.25\n60 60 60\nBe 0.000 0.000 0.000\nTl 0.750 0.750 0.750\nRe 0.374 0.374 0.374\nRe 0.374 0.877 0.374\nRe 0.374 0.374 0.877\nRe 0.877 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNi.\nThe XRD pattern shows main peaks at: 39.4\u00b0(0.25), 44.9\u00b0(0.23), 45.6\u00b0(1.0), 61.3\u00b0(0.13), 71.5\u00b0(0.16), 83.4\u00b0(0.14), 88.5\u00b0(0.16), 89.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126758", "output": "2.64 2.64 4.04\n90 90 120\nZn 0.333 0.667 0.250\nNi 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH3Pd.\nThe XRD pattern shows main peaks at: 33.0\u00b0(1.0), 47.4\u00b0(0.18), 58.9\u00b0(0.33), 69.2\u00b0(0.11), 78.9\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-101060", "output": "3.84 3.84 3.84\n90 90 90\nSr 0.500 0.500 0.500\nH 0.500 0.000 0.000\nH 0.000 0.500 0.000\nH 0.000 0.000 0.500\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrOF.\nThe XRD pattern shows main peaks at: 26.8\u00b0(0.31), 27.2\u00b0(1.0), 31.3\u00b0(0.36), 44.7\u00b0(0.35), 45.2\u00b0(0.41), 52.8\u00b0(0.14), 53.3\u00b0(0.32), 56.0\u00b0(0.09), 65.4\u00b0(0.11), 72.6\u00b0(0.12), 74.7\u00b0(0.08), 83.0\u00b0(0.11), 89.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46076", "output": "7.06 7.06 7.06\n33 33 33\nPr 0.242 0.242 0.242\nPr 0.758 0.758 0.758\nO 0.122 0.122 0.122\nO 0.878 0.878 0.878\nF 0.370 0.370 0.370\nF 0.630 0.630 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHg3.\nThe XRD pattern shows main peaks at: 19.9\u00b0(0.06), 20.8\u00b0(0.07), 30.0\u00b0(0.26), 30.5\u00b0(0.12), 33.0\u00b0(0.39), 34.4\u00b0(1.0), 34.8\u00b0(0.52), 45.2\u00b0(0.18), 53.0\u00b0(0.11), 59.8\u00b0(0.22), 63.9\u00b0(0.12), 65.0\u00b0(0.17), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154482", "output": "6.91 5.43 11.72\n90 90 90\nSr 0.750 0.750 0.425\nSr 0.250 0.250 0.075\nSr 0.250 0.250 0.575\nSr 0.750 0.750 0.925\nHg 0.003 0.750 0.170\nHg 0.997 0.250 0.330\nHg 0.503 0.250 0.830\nHg 0.497 0.750 0.670\nHg 0.997 0.250 0.830\nHg 0.003 0.750 0.670\nHg 0.497 0.750 0.170\nHg 0.503 0.250 0.330\nHg 0.750 0.250 0.093\nHg 0.250 0.750 0.407\nHg 0.250 0.750 0.907\nHg 0.750 0.250 0.593"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrPSe3.\nThe XRD pattern shows main peaks at: 14.0\u00b0(0.36), 28.2\u00b0(0.45), 29.5\u00b0(0.48), 33.9\u00b0(1.0), 40.4\u00b0(0.07), 43.6\u00b0(0.08), 46.7\u00b0(0.07), 47.7\u00b0(0.43), 49.4\u00b0(0.31), 49.7\u00b0(0.16), 56.4\u00b0(0.11), 58.2\u00b0(0.16), 61.4\u00b0(0.13), 87.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-107097", "output": "6.37 6.37 6.70\n80 80 119\nCr 0.667 0.333 0.000\nCr 0.333 0.667 0.000\nP 0.061 0.061 0.821\nP 0.939 0.939 0.179\nSe 0.709 0.709 0.756\nSe 0.291 0.291 0.244\nSe 0.083 0.453 0.758\nSe 0.453 0.083 0.758\nSe 0.917 0.547 0.242\nSe 0.547 0.917 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg2.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.28), 28.0\u00b0(0.76), 32.9\u00b0(1.0), 34.4\u00b0(0.08), 49.5\u00b0(0.24), 52.7\u00b0(0.26), 57.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168076", "output": "6.38 6.38 15.62\n90 90 120\nSr -0.000 0.000 0.125\nSr 0.667 0.333 0.208\nSr 0.667 0.333 0.458\nSr 0.333 0.667 0.542\nSr 0.333 0.667 0.792\nSr -0.000 0.000 0.875\nMg 0.500 0.500 -0.000\nMg 0.000 0.500 -0.000\nMg 0.333 0.667 0.167\nMg 0.500 0.000 -0.000\nMg 0.167 0.833 0.333\nMg 0.667 0.833 0.333\nMg -0.000 0.000 0.500\nMg 0.167 0.333 0.333\nMg 0.833 0.167 0.667\nMg 0.333 0.167 0.667\nMg 0.667 0.333 0.833\nMg 0.833 0.667 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcW.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.12), 35.0\u00b0(0.07), 40.1\u00b0(0.29), 40.8\u00b0(1.0), 41.2\u00b0(0.25), 58.8\u00b0(0.19), 73.3\u00b0(0.2), 73.9\u00b0(0.1), 74.7\u00b0(0.24), 88.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104682", "output": "2.74 2.74 4.39\n90 90 110\nTc 0.000 0.000 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg3.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.1), 28.2\u00b0(0.09), 34.7\u00b0(1.0), 40.3\u00b0(0.47), 58.3\u00b0(0.29), 69.6\u00b0(0.35), 73.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123340", "output": "4.48 4.48 4.48\n90 90 90\nK 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrScCuRh.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.09), 39.1\u00b0(1.0), 56.5\u00b0(0.16), 70.9\u00b0(0.33), 84.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-190190", "output": "4.60 4.60 4.60\n60 60 60\nSc 0.000 0.000 -0.000\nRh 0.750 0.750 0.750\nCu 0.250 0.250 0.250\nZr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSeO4.\nThe XRD pattern shows main peaks at: 21.8\u00b0(0.31), 22.1\u00b0(0.17), 25.1\u00b0(1.0), 26.1\u00b0(0.73), 28.3\u00b0(0.84), 35.3\u00b0(0.31), 36.5\u00b0(0.62), 38.6\u00b0(0.44), 40.4\u00b0(0.13), 42.1\u00b0(0.17), 44.5\u00b0(0.36), 47.5\u00b0(0.23), 53.3\u00b0(0.35), 53.8\u00b0(0.13), 54.7\u00b0(0.17), 60.3\u00b0(0.39), 64.2\u00b0(0.19), 66.8\u00b0(0.15), 73.1\u00b0(0.17), 82.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10705", "output": "4.97 5.08 6.82\n90 90 90\nHg 0.149 0.501 0.500\nHg 0.851 0.001 0.000\nSe 0.657 0.981 0.500\nSe 0.343 0.481 0.000\nO 0.698 0.307 0.500\nO 0.302 0.807 0.000\nO 0.325 0.924 0.500\nO 0.675 0.424 0.000\nO 0.806 0.829 0.693\nO 0.194 0.329 0.807\nO 0.194 0.329 0.193\nO 0.806 0.829 0.307"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2ReRu.\nThe XRD pattern shows main peaks at: 15.2\u00b0(1.0), 30.7\u00b0(0.08), 32.1\u00b0(0.07), 35.7\u00b0(0.94), 45.0\u00b0(0.76), 46.1\u00b0(0.37), 46.7\u00b0(0.15), 48.8\u00b0(0.22), 56.4\u00b0(0.06), 57.8\u00b0(0.05), 67.2\u00b0(0.13), 67.7\u00b0(0.2), 69.3\u00b0(0.07), 73.3\u00b0(0.06), 78.5\u00b0(0.19), 82.2\u00b0(0.09), 84.6\u00b0(0.23), 85.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73427", "output": "2.79 2.79 5.83\n90 90 90\nBe 0.000 0.000 0.025\nBe 0.500 0.500 0.210\nRe 0.000 0.000 0.483\nRu 0.500 0.500 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBiPt.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.46), 21.6\u00b0(0.15), 29.7\u00b0(1.0), 37.9\u00b0(0.74), 40.9\u00b0(0.19), 43.3\u00b0(0.44), 48.9\u00b0(0.26), 57.0\u00b0(0.45), 63.5\u00b0(0.24), 68.5\u00b0(0.14), 72.2\u00b0(0.1), 81.1\u00b0(0.09), 83.0\u00b0(0.17), 88.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156264", "output": "4.74 4.74 8.82\n90 90 60\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nBi 0.333 0.333 0.250\nBi 0.667 0.667 0.750\nPt 0.667 0.667 0.250\nPt 0.333 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Ni3P2H2O10.\nThe XRD pattern shows main peaks at: 12.8\u00b0(1.0), 25.0\u00b0(0.18), 25.8\u00b0(0.1), 28.1\u00b0(0.13), 33.8\u00b0(0.19), 34.4\u00b0(0.13), 36.3\u00b0(0.29), 36.9\u00b0(0.26), 37.7\u00b0(0.07), 40.2\u00b0(0.09), 40.7\u00b0(0.23), 47.8\u00b0(0.11), 48.2\u00b0(0.16), 51.4\u00b0(0.1), 53.1\u00b0(0.07), 61.8\u00b0(0.09), 62.2\u00b0(0.08), 65.2\u00b0(0.09), 66.4\u00b0(0.07), 66.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154905", "output": "7.63 7.63 4.98\n77 77 43\nNa 0.768 0.768 0.289\nNa 0.232 0.232 0.711\nNi 0.000 0.000 0.000\nNi 0.270 0.730 0.500\nNi 0.730 0.270 0.500\nP 0.372 0.372 0.100\nP 0.628 0.628 0.900\nH 0.857 0.857 0.750\nH 0.143 0.143 0.250\nO 0.601 0.601 0.223\nO 0.360 0.817 0.781\nO 0.817 0.360 0.781\nO 0.640 0.183 0.219\nO 0.929 0.929 0.711\nO 0.071 0.071 0.289\nO 0.739 0.739 0.796\nO 0.261 0.261 0.204\nO 0.399 0.399 0.777\nO 0.183 0.640 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CuI2O2.\nThe XRD pattern shows main peaks at: 8.9\u00b0(0.11), 25.8\u00b0(0.36), 26.9\u00b0(0.08), 31.2\u00b0(0.78), 31.5\u00b0(1.0), 36.2\u00b0(0.14), 38.7\u00b0(0.37), 44.7\u00b0(0.37), 55.7\u00b0(0.37), 65.1\u00b0(0.15), 73.9\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26361", "output": "4.05 4.05 10.34\n101 101 90\nSr 0.416 0.416 0.832\nSr 0.584 0.584 0.168\nCu 0.000 0.000 0.000\nI 0.171 0.171 0.342\nI 0.829 0.829 0.658\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3BiP.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 19.3\u00b0(0.11), 23.7\u00b0(0.21), 27.4\u00b0(0.86), 30.7\u00b0(0.59), 33.7\u00b0(0.05), 39.2\u00b0(0.62), 41.6\u00b0(0.31), 46.3\u00b0(0.09), 48.5\u00b0(0.23), 50.6\u00b0(0.15), 56.6\u00b0(0.11), 58.5\u00b0(0.2), 64.0\u00b0(0.32), 65.8\u00b0(0.14), 71.0\u00b0(0.22), 72.7\u00b0(0.06), 79.3\u00b0(0.13), 84.2\u00b0(0.07), 85.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36504", "output": "6.51 6.51 6.51\n90 90 90\nBa 0.000 0.500 0.500\nBa 0.500 0.000 0.500\nBa 0.500 0.500 0.000\nBi 0.500 0.500 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe XRD pattern shows main peaks at: 12.6\u00b0(0.62), 22.6\u00b0(0.13), 23.1\u00b0(0.12), 24.5\u00b0(0.17), 25.1\u00b0(1.0), 26.5\u00b0(0.21), 27.3\u00b0(0.73), 29.0\u00b0(0.28), 29.9\u00b0(0.12), 39.3\u00b0(0.93), 41.4\u00b0(0.24), 47.2\u00b0(0.18), 48.5\u00b0(0.16), 71.2\u00b0(0.16), 84.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29946", "output": "21.31 21.31 21.31\n12 12 12\nPb 0.000 0.000 0.000\nPb 0.555 0.555 0.555\nPb 0.445 0.445 0.445\nI 0.081 0.081 0.081\nI 0.303 0.303 0.303\nI 0.808 0.808 0.808\nI 0.192 0.192 0.192\nI 0.919 0.919 0.919\nI 0.697 0.697 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb3Sb.\nThe XRD pattern shows main peaks at: 31.8\u00b0(1.0), 36.9\u00b0(0.52), 53.2\u00b0(0.37), 63.3\u00b0(0.41), 66.5\u00b0(0.12), 78.6\u00b0(0.06), 87.3\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128376", "output": "4.87 4.87 4.87\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.500\nYb 0.500 0.500 0.000\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2YTlBr6.\nThe XRD pattern shows main peaks at: 15.1\u00b0(0.95), 21.4\u00b0(0.28), 26.2\u00b0(0.2), 30.4\u00b0(1.0), 34.1\u00b0(0.53), 43.5\u00b0(0.71), 46.3\u00b0(0.12), 54.0\u00b0(0.24), 63.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109437", "output": "8.32 8.32 8.32\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nY 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nBr 0.765 0.235 0.235\nBr 0.235 0.235 0.765\nBr 0.235 0.765 0.765\nBr 0.235 0.765 0.235\nBr 0.765 0.235 0.765\nBr 0.765 0.765 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.76), 31.6\u00b0(1.0), 33.3\u00b0(0.16), 41.8\u00b0(0.17), 52.2\u00b0(0.21), 53.1\u00b0(0.39), 62.3\u00b0(0.23), 64.0\u00b0(0.11), 76.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16915", "output": "4.96 4.96 5.94\n114 114 90\nFe 0.250 0.750 0.500\nFe 0.000 0.000 0.000\nS 0.890 0.875 0.250\nS 0.625 0.110 0.750\nS 0.360 0.375 0.250\nS 0.125 0.640 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuO2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.12), 31.4\u00b0(0.31), 36.1\u00b0(0.06), 36.9\u00b0(1.0), 39.5\u00b0(0.47), 43.4\u00b0(0.12), 54.6\u00b0(0.3), 64.8\u00b0(0.24), 73.8\u00b0(0.16), 77.0\u00b0(0.09), 78.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8032", "output": "2.88 2.88 11.40\n90 90 119\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nO 0.667 0.333 0.585\nO 0.333 0.667 0.085\nO 0.667 0.333 0.915\nO 0.333 0.667 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Fe.\nThe XRD pattern shows main peaks at: 38.8\u00b0(0.43), 43.6\u00b0(1.0), 48.0\u00b0(0.84), 70.3\u00b0(0.06), 73.6\u00b0(0.18), 76.9\u00b0(0.4), 83.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91708", "output": "4.64 4.64 4.64\n90 90 90\nV 0.000 0.500 0.750\nV 0.500 0.250 0.000\nV 0.750 0.000 0.500\nV 0.000 0.500 0.250\nV 0.500 0.750 0.000\nV 0.250 0.000 0.500\nFe 0.500 0.500 0.500\nFe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2.\nThe XRD pattern shows main peaks at: 20.1\u00b0(0.08), 33.0\u00b0(0.27), 38.9\u00b0(1.0), 40.8\u00b0(0.42), 47.4\u00b0(0.06), 63.0\u00b0(0.33), 69.3\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191264", "output": "5.42 5.42 5.42\n60 60 60\nMg 0.000 -0.000 0.000\nMg 0.250 0.250 0.250\nAl 0.125 0.625 0.625\nAl 0.625 0.125 0.625\nAl 0.625 0.625 0.625\nAl 0.625 0.625 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiWCl2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.7), 27.9\u00b0(0.29), 39.9\u00b0(1.0), 47.2\u00b0(0.4), 49.4\u00b0(0.09), 57.8\u00b0(0.15), 63.5\u00b0(0.17), 65.4\u00b0(0.12), 72.5\u00b0(0.35), 77.7\u00b0(0.12), 86.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51172", "output": "4.52 4.52 4.52\n60 60 60\nSi 0.000 0.000 0.000\nW 0.500 0.500 0.500\nCl 0.750 0.750 0.750\nCl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPF.\nThe XRD pattern shows main peaks at: 12.7\u00b0(0.28), 25.2\u00b0(1.0), 25.6\u00b0(0.21), 28.3\u00b0(0.19), 35.9\u00b0(0.38), 36.2\u00b0(0.34), 38.2\u00b0(0.08), 38.8\u00b0(0.11), 44.6\u00b0(0.18), 46.8\u00b0(0.23), 51.7\u00b0(0.13), 53.9\u00b0(0.16), 58.4\u00b0(0.17), 60.0\u00b0(0.05), 64.7\u00b0(0.11), 66.5\u00b0(0.08), 72.3\u00b0(0.13), 73.1\u00b0(0.06), 78.7\u00b0(0.05), 87.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114934", "output": "3.54 3.54 6.96\n90 90 90\nSr 0.000 0.000 -0.007\nP 0.000 0.000 0.587\nF 0.000 0.000 0.338"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2N.\nThe XRD pattern shows main peaks at: 38.2\u00b0(0.16), 41.8\u00b0(0.21), 43.8\u00b0(1.0), 57.9\u00b0(0.2), 69.1\u00b0(0.18), 77.7\u00b0(0.16), 84.1\u00b0(0.15), 85.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150223", "output": "4.71 4.71 4.32\n90 90 120\nFe -0.001 0.333 0.250\nFe 0.667 0.665 0.250\nFe 0.335 0.001 0.250\nFe 0.667 0.001 0.750\nFe 0.335 0.333 0.750\nFe -0.001 0.665 0.750\nN -0.000 0.000 0.000\nN 0.333 0.667 -0.000\nN 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnFeO.\nThe XRD pattern shows main peaks at: 31.8\u00b0(0.15), 37.4\u00b0(1.0), 39.0\u00b0(0.23), 51.1\u00b0(0.07), 56.7\u00b0(0.22), 69.6\u00b0(0.13), 69.9\u00b0(0.14), 70.9\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183036", "output": "3.25 3.25 4.62\n90 90 120\nZn -0.000 -0.000 -0.000\nFe 0.333 0.667 0.500\nO 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAs2Pd2.\nThe XRD pattern shows main peaks at: 17.1\u00b0(0.24), 32.8\u00b0(0.4), 33.4\u00b0(1.0), 34.6\u00b0(0.06), 40.7\u00b0(0.62), 45.4\u00b0(0.36), 48.5\u00b0(0.13), 53.2\u00b0(0.22), 58.9\u00b0(0.2), 61.2\u00b0(0.16), 69.4\u00b0(0.23), 73.0\u00b0(0.06), 87.1\u00b0(0.15), 88.0\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15369", "output": "4.44 4.44 6.06\n111 111 90\nSr 0.000 0.000 0.000\nAs 0.625 0.625 0.249\nAs 0.375 0.375 0.751\nPd 0.250 0.750 0.500\nPd 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBiO.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.62), 19.3\u00b0(0.2), 25.0\u00b0(1.0), 26.3\u00b0(0.97), 30.9\u00b0(0.27), 32.1\u00b0(0.58), 32.9\u00b0(0.13), 36.7\u00b0(1.0), 39.3\u00b0(0.34), 42.0\u00b0(0.54), 47.9\u00b0(0.41), 51.3\u00b0(0.17), 51.8\u00b0(0.16), 54.2\u00b0(0.14), 58.6\u00b0(0.22), 59.0\u00b0(0.21), 60.0\u00b0(0.16), 60.6\u00b0(0.28), 64.4\u00b0(0.17), 69.0\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136033", "output": "4.59 7.20 3.38\n90 90 50\nRb -0.085 0.458 0.000\nBi -0.085 -0.042 0.000\nO 0.414 -0.042 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMoF4.\nThe XRD pattern shows main peaks at: 13.6\u00b0(1.0), 22.8\u00b0(0.82), 26.6\u00b0(0.96), 27.5\u00b0(0.35), 32.4\u00b0(0.39), 36.0\u00b0(0.08), 41.7\u00b0(0.14), 43.0\u00b0(0.08), 46.5\u00b0(0.36), 48.1\u00b0(0.37), 48.7\u00b0(0.15), 52.4\u00b0(0.15), 54.4\u00b0(0.27), 54.9\u00b0(0.18), 64.2\u00b0(0.12), 67.9\u00b0(0.09), 69.1\u00b0(0.25), 74.7\u00b0(0.07), 76.3\u00b0(0.09), 87.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118294", "output": "3.91 3.91 6.49\n90 90 90\nNa 0.000 0.000 0.000\nMo 0.500 0.500 0.500\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500\nF 0.500 0.500 0.187\nF 0.500 0.500 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAuSeO.\nThe XRD pattern shows main peaks at: 9.3\u00b0(0.59), 18.6\u00b0(0.46), 28.0\u00b0(0.41), 28.9\u00b0(0.97), 31.2\u00b0(1.0), 32.7\u00b0(0.87), 35.9\u00b0(0.54), 36.6\u00b0(0.72), 42.4\u00b0(0.44), 45.8\u00b0(0.8), 47.6\u00b0(0.26), 48.8\u00b0(0.42), 49.7\u00b0(0.29), 54.1\u00b0(0.28), 58.0\u00b0(0.33), 58.6\u00b0(0.23), 59.9\u00b0(0.29), 65.1\u00b0(0.18), 74.0\u00b0(0.17), 74.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159945", "output": "4.05 4.05 9.55\n90 90 90\nSm 0.122 0.378 0.120\nSm 0.622 0.878 0.880\nAu 0.873 0.127 0.500\nAu 0.373 0.627 0.500\nSe 0.622 0.878 0.281\nSe 0.122 0.378 0.719\nO 0.622 0.378 0.000\nO 0.122 0.878 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBeGe.\nThe XRD pattern shows main peaks at: 26.3\u00b0(0.32), 34.5\u00b0(1.0), 44.6\u00b0(0.12), 46.4\u00b0(0.33), 52.5\u00b0(0.09), 59.0\u00b0(0.21), 66.3\u00b0(0.22), 75.6\u00b0(0.1), 78.2\u00b0(0.2), 86.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69807", "output": "3.92 3.92 4.06\n90 90 120\nY 0.333 0.667 0.333\nBe 0.000 0.000 0.833\nGe 0.667 0.333 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Re.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.92), 24.2\u00b0(0.46), 34.4\u00b0(1.0), 40.6\u00b0(0.51), 42.5\u00b0(0.15), 49.5\u00b0(0.19), 54.3\u00b0(0.22), 55.8\u00b0(0.21), 61.7\u00b0(0.37), 65.9\u00b0(0.17), 72.6\u00b0(0.11), 76.5\u00b0(0.17), 77.8\u00b0(0.1), 82.9\u00b0(0.16), 86.7\u00b0(0.06), 87.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37726", "output": "5.21 5.21 5.21\n60 60 60\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nNa 0.250 0.250 0.250\nRe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrAl2Ni3.\nThe XRD pattern shows main peaks at: 19.1\u00b0(0.11), 30.4\u00b0(1.0), 33.4\u00b0(0.2), 38.7\u00b0(0.79), 41.2\u00b0(0.94), 48.0\u00b0(0.22), 57.8\u00b0(0.32), 59.7\u00b0(0.1), 63.3\u00b0(0.35), 65.0\u00b0(0.23), 70.1\u00b0(0.2), 78.3\u00b0(0.14), 84.8\u00b0(0.11), 89.4\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16371", "output": "5.37 5.37 3.79\n90 90 120\nPr 0.000 0.000 0.000\nAl 0.333 0.667 0.000\nAl 0.667 0.333 0.000\nNi 0.500 0.000 0.500\nNi 0.500 0.500 0.500\nNi 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeFeOs.\nThe XRD pattern shows main peaks at: 15.1\u00b0(1.0), 30.5\u00b0(0.24), 39.3\u00b0(0.33), 42.3\u00b0(0.95), 46.5\u00b0(0.16), 50.5\u00b0(0.48), 62.5\u00b0(0.18), 71.2\u00b0(0.14), 73.3\u00b0(0.1), 77.3\u00b0(0.17), 79.4\u00b0(0.1), 86.5\u00b0(0.12), 89.4\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69604", "output": "2.65 2.65 5.86\n90 90 119\nBe 0.000 0.000 0.008\nFe 0.667 0.333 0.321\nOs 0.333 0.667 0.671"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSnCl3.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.21), 22.7\u00b0(1.0), 27.9\u00b0(0.08), 32.4\u00b0(0.75), 36.3\u00b0(0.11), 39.9\u00b0(0.5), 46.4\u00b0(0.49), 49.4\u00b0(0.05), 52.3\u00b0(0.24), 57.7\u00b0(0.16), 62.9\u00b0(0.28), 67.8\u00b0(0.08), 72.5\u00b0(0.14), 77.1\u00b0(0.23), 81.7\u00b0(0.07), 86.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138653", "output": "5.53 5.53 5.53\n90 90 90\nRb 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nCl 0.000 0.500 0.500\nCl 0.500 0.000 0.500\nCl 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSCl.\nThe XRD pattern shows main peaks at: 15.7\u00b0(1.0), 18.2\u00b0(0.1), 30.4\u00b0(0.37), 36.9\u00b0(0.75), 40.3\u00b0(0.31), 45.6\u00b0(0.3), 48.5\u00b0(0.2), 53.2\u00b0(0.35), 66.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172365", "output": "6.89 6.89 6.89\n60 60 60\nMo 0.649 0.649 0.649\nMo 0.054 0.649 0.649\nMo 0.649 0.054 0.649\nMo 0.649 0.649 0.054\nS 0.885 0.885 0.885\nS 0.345 0.885 0.885\nS 0.885 0.345 0.885\nS 0.885 0.885 0.345\nCl 0.381 0.381 0.381\nCl 0.858 0.381 0.381\nCl 0.381 0.858 0.381\nCl 0.381 0.381 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YZrBe2.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.98), 27.6\u00b0(0.5), 38.6\u00b0(0.52), 39.0\u00b0(1.0), 48.1\u00b0(0.42), 55.8\u00b0(0.16), 57.0\u00b0(0.08), 63.3\u00b0(0.18), 64.2\u00b0(0.17), 70.1\u00b0(0.32), 71.0\u00b0(0.15), 82.8\u00b0(0.05), 83.8\u00b0(0.1), 89.3\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70733", "output": "4.66 4.66 3.23\n90 90 90\nY 0.500 0.500 0.500\nZr 0.000 0.000 0.500\nBe 0.500 0.000 0.000\nBe 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2FeMo.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.06), 43.9\u00b0(1.0), 63.9\u00b0(0.14), 80.7\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156802", "output": "4.12 4.12 4.12\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nMo 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaLa3.\nThe XRD pattern shows main peaks at: 7.2\u00b0(0.53), 14.4\u00b0(0.08), 28.5\u00b0(0.8), 29.0\u00b0(0.4), 31.2\u00b0(1.0), 35.3\u00b0(0.49), 46.3\u00b0(0.18), 48.7\u00b0(0.29), 57.7\u00b0(0.34), 59.0\u00b0(0.16), 61.6\u00b0(0.1), 78.6\u00b0(0.08), 79.9\u00b0(0.12), 82.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131987", "output": "3.74 3.74 12.32\n90 90 120\nCa 0.000 0.000 0.000\nLa 0.000 0.000 0.500\nLa 0.667 0.333 0.740\nLa 0.333 0.667 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2FeSe4.\nThe XRD pattern shows main peaks at: 16.0\u00b0(0.1), 29.9\u00b0(0.09), 32.5\u00b0(1.0), 42.0\u00b0(0.63), 50.7\u00b0(0.35), 51.1\u00b0(0.17), 54.8\u00b0(0.23), 61.3\u00b0(0.07), 61.8\u00b0(0.14), 62.2\u00b0(0.09), 68.1\u00b0(0.13), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8078", "output": "3.57 6.26 6.97\n116 104 90\nTi 0.749 0.731 0.499\nTi 0.251 0.269 0.501\nFe 0.000 0.000 0.000\nSe 0.624 0.954 0.249\nSe 0.376 0.046 0.751\nSe 0.884 0.549 0.767\nSe 0.116 0.451 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmSmIr2.\nThe XRD pattern shows main peaks at: 36.2\u00b0(1.0), 52.1\u00b0(0.17), 65.1\u00b0(0.36), 76.8\u00b0(0.11), 88.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104868", "output": "4.96 4.96 4.96\n60 60 60\nPm 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nIr 0.250 0.250 0.250\nIr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBaO.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.08), 18.8\u00b0(1.0), 20.1\u00b0(0.32), 26.8\u00b0(0.41), 27.7\u00b0(0.59), 33.7\u00b0(0.35), 38.2\u00b0(0.17), 40.9\u00b0(0.06), 42.9\u00b0(0.24), 43.5\u00b0(0.16), 45.4\u00b0(0.18), 47.8\u00b0(0.25), 49.5\u00b0(0.15), 57.2\u00b0(0.1), 59.3\u00b0(0.07), 60.8\u00b0(0.15), 62.3\u00b0(0.08), 66.2\u00b0(0.1), 75.9\u00b0(0.07), 77.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138002", "output": "4.71 4.71 8.83\n90 90 90\nRb 0.000 0.000 0.046\nBa 0.000 0.000 0.530\nO 0.000 0.000 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaB2Rh2.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.19), 24.0\u00b0(0.41), 31.3\u00b0(0.43), 32.7\u00b0(0.26), 36.0\u00b0(1.0), 46.2\u00b0(0.31), 56.9\u00b0(0.31), 58.8\u00b0(0.29), 67.4\u00b0(0.09), 76.2\u00b0(0.12), 78.9\u00b0(0.21), 83.7\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15788", "output": "3.93 3.93 6.35\n108 108 90\nBa 0.000 0.000 0.000\nB 0.681 0.681 0.363\nB 0.319 0.319 0.637\nRh 0.250 0.750 0.500\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSbMo.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.35), 22.9\u00b0(0.08), 32.6\u00b0(1.0), 38.5\u00b0(0.18), 46.8\u00b0(0.18), 51.3\u00b0(0.08), 58.2\u00b0(0.37), 62.1\u00b0(0.06), 68.4\u00b0(0.11), 72.0\u00b0(0.06), 77.8\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66652", "output": "5.49 5.49 5.49\n60 60 60\nBa 0.750 0.750 0.750\nSb 0.500 0.500 0.500\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2HN.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.17), 28.7\u00b0(1.0), 33.2\u00b0(0.86), 43.4\u00b0(0.1), 47.4\u00b0(0.26), 47.8\u00b0(0.34), 56.6\u00b0(0.29), 59.4\u00b0(0.16), 60.9\u00b0(0.08), 69.6\u00b0(0.08), 77.2\u00b0(0.11), 79.0\u00b0(0.08), 79.6\u00b0(0.14), 88.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22687", "output": "6.66 6.66 6.66\n33 33 33\nSr 0.761 0.761 0.761\nSr 0.239 0.239 0.239\nH 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCdPO.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.25), 23.6\u00b0(0.32), 29.2\u00b0(0.92), 29.6\u00b0(0.25), 32.1\u00b0(1.0), 36.5\u00b0(0.45), 43.7\u00b0(0.56), 48.3\u00b0(0.09), 50.4\u00b0(0.11), 51.0\u00b0(0.52), 53.5\u00b0(0.34), 55.4\u00b0(0.06), 58.5\u00b0(0.12), 63.5\u00b0(0.18), 68.9\u00b0(0.15), 71.6\u00b0(0.1), 73.0\u00b0(0.2), 75.6\u00b0(0.09), 85.7\u00b0(0.24), 87.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159700", "output": "4.14 4.14 9.04\n90 90 90\nNd 0.250 0.250 0.127\nNd 0.750 0.750 0.873\nCd 0.750 0.250 0.500\nCd 0.250 0.750 0.500\nP 0.750 0.750 0.306\nP 0.250 0.250 0.694\nO 0.750 0.250 0.000\nO 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeAuCl7.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.74), 11.7\u00b0(0.24), 14.0\u00b0(0.12), 15.2\u00b0(1.0), 18.7\u00b0(0.33), 20.8\u00b0(0.25), 24.2\u00b0(0.59), 24.7\u00b0(0.14), 25.5\u00b0(0.17), 26.5\u00b0(0.36), 27.4\u00b0(0.23), 28.1\u00b0(0.38), 30.2\u00b0(0.19), 35.0\u00b0(0.33), 37.4\u00b0(0.2), 37.9\u00b0(0.12), 38.2\u00b0(0.19), 50.4\u00b0(0.13), 51.8\u00b0(0.13), 53.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5503", "output": "7.55 7.51 9.06\n101 91 87\nTe 0.319 0.225 0.775\nTe 0.681 0.775 0.225\nAu 0.074 0.782 0.553\nAu 0.926 0.218 0.447\nCl 0.797 0.676 -0.018\nCl 0.203 0.324 0.018\nCl 0.102 0.907 0.809\nCl 0.898 0.093 0.191\nCl 0.778 0.732 0.576\nCl 0.222 0.268 0.424\nCl 0.952 0.337 0.703\nCl 0.579 0.485 0.231\nCl 0.371 0.838 0.533\nCl 0.629 0.162 0.467\nCl 0.409 0.881 0.131\nCl 0.591 0.119 0.869\nCl 0.048 0.663 0.297\nCl 0.421 0.515 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHO.\nThe XRD pattern shows main peaks at: 15.5\u00b0(0.12), 29.9\u00b0(0.08), 31.3\u00b0(1.0), 36.3\u00b0(0.18), 52.2\u00b0(0.54), 62.1\u00b0(0.33), 77.0\u00b0(0.07), 85.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118482", "output": "6.08 6.08 6.08\n33 33 33\nSc 0.746 0.746 0.746\nSc 0.254 0.254 0.254\nH 0.134 0.134 0.134\nH 0.866 0.866 0.866\nO 0.617 0.617 0.617\nO 0.383 0.383 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ScBiO6.\nThe XRD pattern shows main peaks at: 18.5\u00b0(0.34), 21.4\u00b0(0.09), 30.4\u00b0(1.0), 35.8\u00b0(0.22), 43.5\u00b0(0.31), 47.7\u00b0(0.05), 54.0\u00b0(0.4), 63.3\u00b0(0.19), 71.8\u00b0(0.06), 87.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108712", "output": "5.88 5.88 5.88\n60 60 60\nSr 0.250 0.250 0.250\nSr 0.750 0.750 0.750\nSc 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.748 0.252 0.252\nO 0.252 0.748 0.748\nO 0.252 0.748 0.252\nO 0.748 0.252 0.748\nO 0.252 0.252 0.748\nO 0.748 0.748 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSc2Ta.\nThe XRD pattern shows main peaks at: 11.0\u00b0(1.0), 23.7\u00b0(0.65), 29.0\u00b0(0.42), 30.6\u00b0(0.84), 33.4\u00b0(0.31), 34.2\u00b0(0.98), 35.0\u00b0(0.6), 36.1\u00b0(0.23), 39.8\u00b0(0.14), 42.7\u00b0(0.27), 43.3\u00b0(0.11), 48.6\u00b0(0.43), 52.4\u00b0(0.16), 55.2\u00b0(0.21), 56.3\u00b0(0.33), 57.8\u00b0(0.11), 61.7\u00b0(0.11), 64.4\u00b0(0.26), 72.1\u00b0(0.11), 72.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65373", "output": "3.33 4.24 8.05\n90 90 90\nBa 0.500 0.500 0.722\nSc 0.000 0.000 0.074\nSc 0.500 0.500 0.278\nTa 0.000 0.000 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTaB2O6.\nThe XRD pattern shows main peaks at: 15.3\u00b0(1.0), 19.2\u00b0(0.29), 23.9\u00b0(0.27), 24.6\u00b0(0.46), 25.6\u00b0(0.39), 27.4\u00b0(0.17), 30.8\u00b0(0.4), 31.4\u00b0(0.29), 32.2\u00b0(0.3), 34.5\u00b0(0.17), 37.5\u00b0(0.07), 44.5\u00b0(0.2), 46.1\u00b0(0.07), 47.0\u00b0(0.17), 47.5\u00b0(0.14), 48.9\u00b0(0.22), 50.8\u00b0(0.1), 53.0\u00b0(0.07), 59.4\u00b0(0.08), 60.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-88076", "output": "3.93 7.45 9.27\n90 90 90\nK 0.530 0.500 0.141\nK 0.470 0.000 0.641\nTa 0.198 0.000 0.245\nTa 0.802 0.500 0.745\nB 0.014 0.667 0.455\nB 0.986 0.167 0.955\nB 0.014 0.333 0.455\nB 0.986 0.833 0.955\nO 0.960 0.000 0.884\nO 0.853 0.316 0.584\nO 0.831 0.692 0.890\nO 0.147 0.816 0.084\nO 0.147 0.184 0.084\nO 0.169 0.192 0.390\nO 0.671 0.000 0.244\nO 0.831 0.308 0.890\nO 0.853 0.684 0.584\nO 0.169 0.808 0.390\nO 0.329 0.500 0.744\nO 0.040 0.500 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTc2W.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.2), 32.1\u00b0(0.11), 41.0\u00b0(1.0), 43.6\u00b0(0.07), 59.4\u00b0(0.15), 74.7\u00b0(0.32), 88.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189981", "output": "3.11 3.11 6.23\n90 90 90\nTc -0.000 0.000 0.750\nTc 0.000 -0.000 0.250\nW 0.500 0.500 0.000\nTi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaMgTl2.\nThe XRD pattern shows main peaks at: 20.2\u00b0(0.09), 23.3\u00b0(0.21), 33.2\u00b0(1.0), 41.0\u00b0(0.07), 47.7\u00b0(0.19), 53.7\u00b0(0.09), 59.4\u00b0(0.37), 69.7\u00b0(0.11), 79.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39197", "output": "5.39 5.39 5.39\n60 60 60\nLa 0.250 0.250 0.250\nMg 0.750 0.750 0.750\nTl 0.000 0.000 0.000\nTl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH.\nThe XRD pattern shows main peaks at: 28.3\u00b0(0.5), 32.8\u00b0(1.0), 43.9\u00b0(0.84), 58.5\u00b0(0.22), 66.3\u00b0(0.23), 68.8\u00b0(0.29), 75.9\u00b0(0.16), 87.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138304", "output": "3.16 3.16 3.15\n90 90 120\nAg 0.000 0.000 0.000\nH 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaAu.\nThe XRD pattern shows main peaks at: 25.3\u00b0(1.0), 29.3\u00b0(0.11), 41.9\u00b0(0.85), 49.5\u00b0(0.47), 60.7\u00b0(0.15), 66.8\u00b0(0.2), 76.5\u00b0(0.29), 82.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156434", "output": "4.31 4.31 4.31\n60 60 60\nAl 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCdNi4.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.06), 35.9\u00b0(0.5), 42.3\u00b0(1.0), 44.3\u00b0(0.2), 64.4\u00b0(0.19), 68.9\u00b0(0.29), 76.0\u00b0(0.22), 87.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93662", "output": "5.01 5.01 5.01\n60 60 60\nSm 0.750 0.750 0.750\nCd 0.000 0.000 0.000\nNi 0.878 0.374 0.374\nNi 0.374 0.878 0.374\nNi 0.374 0.374 0.878\nNi 0.374 0.374 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3CuO8.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.44), 21.8\u00b0(0.35), 23.7\u00b0(1.0), 24.3\u00b0(0.47), 25.5\u00b0(0.36), 26.6\u00b0(0.42), 32.3\u00b0(0.83), 34.1\u00b0(0.83), 35.0\u00b0(1.0), 36.8\u00b0(0.92), 43.5\u00b0(0.23), 48.5\u00b0(0.24), 49.8\u00b0(0.17), 52.3\u00b0(0.18), 58.7\u00b0(0.34), 59.4\u00b0(0.19), 60.6\u00b0(0.17), 62.8\u00b0(0.32), 65.0\u00b0(0.34), 67.6\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57229", "output": "4.94 4.94 6.30\n87 87 68\nCr 0.355 0.355 0.737\nCr 0.645 0.645 0.263\nCr -0.000 0.000 0.500\nCu -0.000 0.000 0.000\nO 0.784 0.270 0.272\nO 0.240 0.240 0.957\nO 0.270 0.784 0.272\nO 0.768 0.768 0.466\nO 0.730 0.216 0.728\nO 0.232 0.232 0.534\nO 0.216 0.730 0.728\nO 0.760 0.760 0.043"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZn.\nThe XRD pattern shows main peaks at: 26.4\u00b0(0.33), 32.8\u00b0(1.0), 38.9\u00b0(0.14), 46.6\u00b0(0.26), 47.7\u00b0(0.12), 58.2\u00b0(0.19), 62.3\u00b0(0.21), 66.7\u00b0(0.13), 77.6\u00b0(0.17), 85.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126783", "output": "3.90 3.90 4.63\n90 90 119\nSr 0.667 0.333 0.750\nZn 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuNi3.\nThe XRD pattern shows main peaks at: 44.4\u00b0(1.0), 51.8\u00b0(0.43), 76.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172997", "output": "4.32 4.32 4.32\n131 131 70\nCu 0.000 0.000 0.000\nNi 0.750 0.250 0.500\nNi 0.250 0.750 0.500\nNi 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNbOs2.\nThe XRD pattern shows main peaks at: 39.0\u00b0(1.0), 56.3\u00b0(0.18), 70.6\u00b0(0.36), 83.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170876", "output": "4.62 4.62 4.62\n60 60 60\nTm 0.750 0.750 0.750\nNb 0.250 0.250 0.250\nOs 0.000 0.000 0.000\nOs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2Fe3Ru.\nThe XRD pattern shows main peaks at: 21.1\u00b0(0.44), 30.2\u00b0(0.14), 36.9\u00b0(0.3), 38.8\u00b0(0.47), 43.0\u00b0(1.0), 43.4\u00b0(0.24), 44.3\u00b0(0.65), 48.4\u00b0(0.39), 48.8\u00b0(0.23), 70.7\u00b0(0.21), 72.3\u00b0(0.18), 75.0\u00b0(0.16), 78.6\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-140389", "output": "4.87 4.87 8.33\n90 90 120\nSc 0.333 0.667 0.434\nSc 0.667 0.333 0.566\nSc 0.667 0.333 0.934\nSc 0.333 0.667 0.066\nFe 0.827 0.173 0.250\nFe 0.827 0.655 0.250\nFe 0.345 0.173 0.250\nFe 0.173 0.827 0.750\nFe 0.173 0.345 0.750\nFe 0.655 0.827 0.750\nRu 0.000 0.000 0.500\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeP4.\nThe XRD pattern shows main peaks at: 19.4\u00b0(0.06), 20.8\u00b0(0.25), 24.9\u00b0(0.1), 32.2\u00b0(1.0), 39.3\u00b0(0.13), 40.0\u00b0(0.07), 44.9\u00b0(0.12), 50.0\u00b0(0.12), 50.6\u00b0(0.07), 52.2\u00b0(0.35), 55.6\u00b0(0.08), 60.2\u00b0(0.07), 62.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22663", "output": "5.09 5.82 11.16\n89 88 64\nFe 0.924 0.153 0.750\nFe 0.076 0.847 0.250\nFe 0.000 0.500 0.500\nFe 0.500 0.500 -0.000\nP 0.867 0.187 0.550\nP 0.933 0.536 0.293\nP 0.227 0.143 0.216\nP 0.336 0.207 0.024\nP 0.371 0.857 0.716\nP 0.469 0.464 0.793\nP 0.946 0.187 0.950\nP 0.629 0.143 0.284\nP 0.067 0.464 0.707\nP 0.543 0.793 0.524\nP 0.054 0.813 0.050\nP 0.133 0.813 0.450\nP 0.664 0.793 0.976\nP 0.457 0.207 0.476\nP 0.773 0.857 0.784\nP 0.531 0.536 0.207"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2AlO3.\nThe XRD pattern shows main peaks at: 26.5\u00b0(0.09), 27.1\u00b0(0.1), 32.9\u00b0(1.0), 35.5\u00b0(0.88), 37.6\u00b0(0.92), 41.1\u00b0(0.67), 45.2\u00b0(0.12), 52.7\u00b0(0.49), 55.4\u00b0(0.38), 56.9\u00b0(0.42), 60.2\u00b0(0.08), 62.1\u00b0(0.29), 64.9\u00b0(0.15), 68.9\u00b0(0.36), 69.7\u00b0(0.12), 75.2\u00b0(0.06), 80.3\u00b0(0.07), 87.1\u00b0(0.11), 89.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-186468", "output": "7.06 3.48 7.01\n76 28 74\nCa 0.866 0.547 0.453\nCa 0.547 0.866 0.134\nAl 0.209 0.209 0.791\nO 0.374 0.061 0.939\nO 0.061 0.374 0.626\nO 0.853 0.853 0.147"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Sc3Ag.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.5), 16.8\u00b0(0.12), 26.8\u00b0(0.11), 30.6\u00b0(0.07), 36.2\u00b0(1.0), 37.2\u00b0(0.06), 40.2\u00b0(0.05), 42.9\u00b0(0.06), 52.1\u00b0(0.11), 65.1\u00b0(0.22), 88.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-191866", "output": "3.51 3.51 10.55\n90 90 90\nMg 0.500 0.500 0.830\nMg 0.500 0.500 0.170\nSc -0.000 0.000 -0.000\nSc -0.000 -0.000 0.655\nSc 0.000 0.000 0.345\nAg 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLa3Cu2O8.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.05), 24.5\u00b0(0.16), 27.3\u00b0(0.1), 31.3\u00b0(1.0), 33.4\u00b0(0.61), 41.4\u00b0(0.13), 42.0\u00b0(0.2), 43.7\u00b0(0.25), 48.0\u00b0(0.33), 54.2\u00b0(0.12), 54.8\u00b0(0.1), 56.2\u00b0(0.08), 58.4\u00b0(0.34), 65.2\u00b0(0.11), 65.6\u00b0(0.09), 70.3\u00b0(0.09), 77.0\u00b0(0.07), 78.9\u00b0(0.07), 80.1\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178498", "output": "5.36 5.36 7.07\n90 67 90\nSr 0.641 0.000 0.718\nLa 0.139 0.500 0.723\nLa 0.859 0.500 0.283\nLa 0.361 0.000 0.278\nCu 0.504 0.500 0.991\nCu 1.000 0.000 0.000\nO 0.245 0.746 0.006\nO 0.749 0.254 0.006\nO 0.749 0.746 0.006\nO 0.245 0.254 0.006\nO 0.318 0.500 0.365\nO 0.830 0.000 0.340\nO 0.180 0.000 0.639\nO 0.680 0.500 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBePb.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.24), 24.7\u00b0(0.67), 33.8\u00b0(1.0), 43.6\u00b0(0.3), 46.4\u00b0(0.09), 49.7\u00b0(0.19), 50.7\u00b0(0.11), 53.3\u00b0(0.19), 56.3\u00b0(0.23), 65.5\u00b0(0.19), 69.0\u00b0(0.08), 71.2\u00b0(0.08), 73.7\u00b0(0.21), 77.9\u00b0(0.09), 87.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179189", "output": "4.16 4.16 3.91\n90 90 120\nSc -0.000 0.000 0.000\nBe 0.333 0.667 0.500\nPb 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeSiO4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(1.0), 21.9\u00b0(0.51), 23.2\u00b0(0.29), 27.4\u00b0(0.36), 27.9\u00b0(0.09), 29.3\u00b0(0.15), 32.9\u00b0(0.36), 33.2\u00b0(0.36), 36.6\u00b0(0.52), 37.7\u00b0(0.09), 39.5\u00b0(0.16), 42.1\u00b0(0.13), 43.2\u00b0(0.08), 43.9\u00b0(0.09), 48.4\u00b0(0.08), 50.8\u00b0(0.08), 51.4\u00b0(0.09), 58.8\u00b0(0.16), 59.2\u00b0(0.16), 59.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48612", "output": "4.92 5.38 6.28\n90 91 85\nLi 0.493 0.838 0.502\nLi 0.983 0.654 0.736\nLi 0.510 0.340 0.268\nLi 0.008 0.156 0.500\nFe 0.013 0.145 0.004\nFe 0.434 0.845 -0.003\nSi -0.006 0.664 0.261\nSi 0.512 0.336 0.741\nO 0.872 0.811 0.037\nO 0.883 0.813 0.471\nO 0.331 0.673 0.251\nO 0.391 0.631 0.746\nO 0.912 0.371 0.250\nO 0.851 0.319 0.751\nO 0.400 0.189 0.535\nO 0.420 0.213 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBePb.\nThe XRD pattern shows main peaks at: 22.7\u00b0(0.38), 26.7\u00b0(1.0), 34.4\u00b0(0.32), 41.6\u00b0(0.33), 42.4\u00b0(0.35), 46.4\u00b0(0.06), 49.4\u00b0(0.11), 55.1\u00b0(0.13), 57.1\u00b0(0.25), 59.0\u00b0(0.12), 64.7\u00b0(0.08), 67.1\u00b0(0.18), 70.1\u00b0(0.07), 77.1\u00b0(0.06), 78.8\u00b0(0.05), 82.7\u00b0(0.1), 85.5\u00b0(0.09), 87.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65259", "output": "4.70 4.70 4.70\n133 133 67\nLi 0.331 0.331 -0.000\nBe 0.004 0.004 -0.000\nPb 0.665 0.665 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrP2O7.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.3), 20.8\u00b0(1.0), 23.3\u00b0(0.18), 24.6\u00b0(0.19), 29.6\u00b0(0.19), 32.7\u00b0(0.32), 34.2\u00b0(0.05), 35.6\u00b0(0.05), 42.4\u00b0(0.05), 47.7\u00b0(0.16), 48.3\u00b0(0.08), 50.5\u00b0(0.06), 51.9\u00b0(0.06), 53.5\u00b0(0.11), 56.5\u00b0(0.08), 61.5\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34727", "output": "5.47 6.82 8.53\n90 90 90\nZr 0.000 0.500 0.000\nZr 0.500 0.000 0.500\nP 0.000 0.311 0.393\nP 0.500 0.811 0.107\nP 0.500 0.189 0.893\nP 0.000 0.689 0.607\nO 0.769 0.198 0.433\nO 0.000 0.500 0.500\nO 0.269 0.302 0.933\nO 0.769 0.802 0.567\nO 0.500 0.119 0.724\nO 0.231 0.802 0.567\nO 0.231 0.198 0.433\nO 0.000 0.619 0.776\nO 0.731 0.698 0.067\nO 0.000 0.381 0.224\nO 0.500 0.881 0.276\nO 0.269 0.698 0.067\nO 0.731 0.302 0.933\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2ClO3.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.74), 25.6\u00b0(0.93), 33.8\u00b0(0.17), 34.7\u00b0(1.0), 35.3\u00b0(0.3), 37.5\u00b0(0.23), 44.3\u00b0(0.14), 46.0\u00b0(0.13), 47.2\u00b0(0.38), 51.3\u00b0(0.42), 51.8\u00b0(0.16), 52.6\u00b0(0.17), 54.5\u00b0(0.09), 57.9\u00b0(0.11), 61.1\u00b0(0.34), 62.8\u00b0(0.11), 69.0\u00b0(0.1), 76.5\u00b0(0.08), 82.7\u00b0(0.12), 86.3\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178763", "output": "2.96 5.37 5.37\n80 90 90\nNb 0.000 0.033 0.033\nNb 0.500 0.460 0.460\nCl 0.500 0.784 0.784\nO 0.500 0.221 0.221\nO 0.000 0.291 0.710\nO 0.000 0.710 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCo2Ge2.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.1), 32.0\u00b0(0.29), 35.0\u00b0(1.0), 35.6\u00b0(0.06), 36.7\u00b0(0.93), 45.8\u00b0(0.58), 50.8\u00b0(0.31), 59.0\u00b0(0.42), 64.7\u00b0(0.2), 66.8\u00b0(0.19), 70.8\u00b0(0.23), 75.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17503", "output": "3.96 3.96 5.77\n110 110 90\nDy 0.000 0.000 0.000\nCo 0.750 0.250 0.500\nCo 0.250 0.750 0.500\nGe 0.628 0.628 0.256\nGe 0.372 0.372 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHg2Pd2.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.23), 30.0\u00b0(0.23), 30.7\u00b0(0.09), 31.3\u00b0(1.0), 38.8\u00b0(0.49), 41.4\u00b0(0.32), 43.5\u00b0(0.14), 49.8\u00b0(0.11), 50.3\u00b0(0.09), 55.0\u00b0(0.12), 56.0\u00b0(0.18), 59.6\u00b0(0.11), 62.4\u00b0(0.06), 64.0\u00b0(0.05), 65.5\u00b0(0.25), 72.0\u00b0(0.14), 77.4\u00b0(0.12), 82.3\u00b0(0.09), 83.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158163", "output": "6.68 6.68 6.68\n139 139 58\nBa 0.000 0.000 0.000\nHg 0.750 0.250 0.500\nHg 0.250 0.750 0.500\nPd 0.387 0.387 0.000\nPd 0.613 0.613 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2S4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(1.0), 30.7\u00b0(0.39), 37.2\u00b0(0.9), 49.0\u00b0(0.25), 53.7\u00b0(0.67), 67.2\u00b0(0.18), 79.4\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23436", "output": "6.83 6.83 6.83\n119 119 90\nLi 0.375 0.625 0.750\nLi 0.625 0.375 0.250\nMn -0.000 0.500 0.000\nMn 0.000 -0.000 0.500\nMn 0.500 -0.000 0.500\nMn 0.000 0.000 0.000\nS 0.761 0.783 0.522\nS 0.761 0.239 0.978\nS 0.217 0.239 0.978\nS 0.239 0.217 0.478\nS 0.239 0.761 0.478\nS 0.239 0.761 0.022\nS 0.761 0.239 0.522\nS 0.783 0.761 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoCl2O.\nThe XRD pattern shows main peaks at: 14.1\u00b0(1.0), 24.7\u00b0(0.99), 28.8\u00b0(0.22), 35.3\u00b0(0.78), 39.6\u00b0(0.33), 43.1\u00b0(0.24), 45.8\u00b0(0.15), 47.1\u00b0(0.38), 48.3\u00b0(0.14), 50.6\u00b0(0.08), 56.7\u00b0(0.13), 57.6\u00b0(0.09), 58.6\u00b0(0.05), 61.2\u00b0(0.26), 63.6\u00b0(0.12), 66.7\u00b0(0.09), 74.6\u00b0(0.07), 78.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-108750", "output": "6.77 6.77 6.77\n152 147 42\nMo 0.000 0.000 0.000\nCl 0.853 0.353 0.500\nCl 0.147 0.647 0.500\nO 0.500 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaCe3.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 37.1\u00b0(0.48), 53.5\u00b0(0.34), 63.7\u00b0(0.39), 66.9\u00b0(0.11), 79.1\u00b0(0.06), 87.9\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-109560", "output": "4.84 4.84 4.84\n90 90 90\nLa 0.000 0.000 0.000\nCe 0.000 0.500 0.500\nCe 0.500 0.000 0.500\nCe 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2Ge.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.16), 28.6\u00b0(0.89), 40.9\u00b0(1.0), 48.4\u00b0(0.08), 50.7\u00b0(0.22), 59.2\u00b0(0.16), 67.1\u00b0(0.26), 74.5\u00b0(0.3), 88.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-73645", "output": "4.41 4.41 4.41\n120 120 89\nCa 0.250 0.750 0.500\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nGe 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcOs3.\nThe XRD pattern shows main peaks at: 10.1\u00b0(0.1), 37.6\u00b0(0.25), 41.3\u00b0(0.23), 43.1\u00b0(1.0), 57.1\u00b0(0.15), 67.8\u00b0(0.16), 82.6\u00b0(0.19), 83.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194066", "output": "2.76 2.76 8.74\n90 90 120\nOs 0.000 0.000 -0.001\nOs -0.000 0.000 0.501\nOs 0.333 0.667 0.250\nTc 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSnRh.\nThe XRD pattern shows main peaks at: 32.0\u00b0(1.0), 34.9\u00b0(0.98), 36.4\u00b0(0.52), 41.5\u00b0(0.29), 42.5\u00b0(0.23), 43.4\u00b0(0.3), 50.4\u00b0(0.1), 55.3\u00b0(0.17), 57.9\u00b0(0.27), 61.6\u00b0(0.18), 66.3\u00b0(0.3), 68.6\u00b0(0.08), 72.4\u00b0(0.11), 74.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16751", "output": "7.54 7.54 4.17\n90 90 120\nPr 0.588 -0.000 0.000\nPr -0.000 0.588 0.000\nPr 0.412 0.412 0.000\nSn 0.250 -0.000 0.500\nSn 0.750 0.750 0.500\nSn -0.000 0.250 0.500\nRh 0.667 0.333 0.500\nRh 0.333 0.667 0.500\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSb5.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.05), 29.5\u00b0(1.0), 34.8\u00b0(0.06), 41.2\u00b0(0.34), 43.2\u00b0(0.33), 53.2\u00b0(0.17), 61.2\u00b0(0.14), 70.8\u00b0(0.16), 77.8\u00b0(0.1), 79.2\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124707", "output": "4.19 4.19 10.98\n90 90 120\nTi 0.000 0.000 0.250\nSb 0.667 0.333 0.107\nSb 0.667 0.333 0.579\nSb 0.333 0.667 0.393\nSb 0.333 0.667 0.921\nSb 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoPt2.\nThe XRD pattern shows main peaks at: 24.8\u00b0(0.08), 39.5\u00b0(1.0), 45.6\u00b0(0.18), 46.1\u00b0(0.31), 66.8\u00b0(0.23), 80.2\u00b0(0.13), 80.8\u00b0(0.21), 85.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19912", "output": "2.78 3.98 4.84\n114 106 90\nMo 0.000 0.000 0.000\nPt 0.663 0.663 0.326\nPt 0.337 0.337 0.674"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH6N2Cl2.\nThe XRD pattern shows main peaks at: 15.4\u00b0(1.0), 21.6\u00b0(0.44), 22.1\u00b0(0.11), 27.1\u00b0(0.32), 31.5\u00b0(0.66), 34.6\u00b0(0.2), 35.1\u00b0(0.08), 38.5\u00b0(0.24), 41.9\u00b0(0.19), 44.0\u00b0(0.1), 44.9\u00b0(0.1), 45.4\u00b0(0.1), 48.1\u00b0(0.07), 50.4\u00b0(0.09), 53.0\u00b0(0.07), 55.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170700", "output": "4.00 5.76 5.76\n91 89 90\nCd -0.000 0.014 0.014\nH 0.856 0.796 0.435\nH 0.144 0.435 0.796\nH 0.214 0.686 0.342\nH 0.143 0.231 0.592\nH 0.786 0.342 0.686\nH 0.857 0.592 0.231\nN 0.018 0.290 0.738\nN 0.982 0.738 0.290\nCl 0.500 0.779 0.779\nCl 0.500 0.248 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAsHRh.\nThe XRD pattern shows main peaks at: 11.4\u00b0(1.0), 24.8\u00b0(0.08), 32.0\u00b0(0.25), 33.4\u00b0(0.26), 39.1\u00b0(0.49), 44.8\u00b0(0.29), 46.4\u00b0(0.13), 47.4\u00b0(0.18), 52.3\u00b0(0.06), 56.1\u00b0(0.11), 57.4\u00b0(0.11), 65.3\u00b0(0.08), 77.5\u00b0(0.07), 78.8\u00b0(0.12), 84.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188927", "output": "4.04 4.04 7.77\n90 90 90\nCa 0.500 0.000 0.646\nCa 0.000 0.500 0.354\nAs 0.000 0.500 0.816\nAs 0.500 -0.000 0.184\nH 0.000 0.000 0.500\nH 0.500 0.500 0.500\nRh 0.500 0.500 -0.000\nRh 0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlSb2.\nThe XRD pattern shows main peaks at: 12.2\u00b0(0.07), 24.2\u00b0(0.13), 29.6\u00b0(0.74), 32.4\u00b0(1.0), 42.4\u00b0(0.25), 43.0\u00b0(0.07), 48.2\u00b0(0.08), 54.3\u00b0(0.46), 59.5\u00b0(0.11), 61.4\u00b0(0.09), 67.8\u00b0(0.07), 69.7\u00b0(0.12), 71.2\u00b0(0.1), 83.8\u00b0(0.06), 86.5\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69360", "output": "4.27 4.27 7.25\n90 90 90\nBa 0.500 0.500 0.756\nTl 0.000 0.000 0.463\nSb 0.000 0.000 0.046\nSb 0.500 0.500 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBiF6.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.78), 18.5\u00b0(0.29), 23.2\u00b0(0.72), 24.8\u00b0(1.0), 29.8\u00b0(0.29), 33.0\u00b0(0.09), 37.1\u00b0(0.14), 38.1\u00b0(0.13), 41.2\u00b0(0.09), 41.7\u00b0(0.59), 44.6\u00b0(0.22), 47.4\u00b0(0.17), 50.8\u00b0(0.16), 51.3\u00b0(0.1), 53.4\u00b0(0.11), 53.8\u00b0(0.16), 54.2\u00b0(0.16), 57.0\u00b0(0.12), 65.0\u00b0(0.12), 67.1\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169550", "output": "5.42 5.42 9.59\n90 90 90\nK 0.500 0.500 0.500\nK 0.500 0.500 -0.000\nBi -0.000 0.000 0.250\nBi -0.000 0.000 0.750\nF 0.731 0.269 0.250\nF 0.269 0.731 0.250\nF 0.731 0.731 0.750\nF 0.269 0.269 0.750\nF 0.192 0.191 0.398\nF 0.808 0.809 0.398\nF 0.192 0.809 0.898\nF 0.808 0.191 0.898\nF 0.191 0.808 0.602\nF 0.809 0.192 0.602\nF 0.809 0.808 0.102\nF 0.191 0.192 0.102"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiO2.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.07), 23.6\u00b0(0.35), 27.7\u00b0(0.32), 28.2\u00b0(1.0), 35.7\u00b0(0.08), 36.7\u00b0(0.2), 43.7\u00b0(0.11), 44.4\u00b0(0.25), 49.3\u00b0(0.23), 50.2\u00b0(0.1), 52.5\u00b0(0.11), 58.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34824", "output": "8.46 8.46 8.46\n53 135 151\nBi 0.273 0.610 0.883\nBi 0.773 0.890 0.663\nBi 0.227 0.110 0.337\nBi 0.727 0.390 0.117\nO 0.293 0.752 0.046\nO 0.112 0.917 0.029\nO 0.388 0.417 0.805\nO 0.793 0.748 0.541\nO 0.707 0.248 0.954\nO 0.888 0.083 0.971\nO 0.612 0.583 0.195\nO 0.207 0.252 0.459"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNiB2.\nThe XRD pattern shows main peaks at: 18.2\u00b0(0.12), 26.2\u00b0(0.67), 30.7\u00b0(0.21), 31.4\u00b0(0.46), 34.2\u00b0(0.33), 39.3\u00b0(1.0), 41.6\u00b0(0.49), 44.1\u00b0(0.4), 44.6\u00b0(0.12), 46.2\u00b0(0.22), 46.7\u00b0(0.25), 50.3\u00b0(0.11), 56.6\u00b0(0.13), 59.4\u00b0(0.15), 62.2\u00b0(0.28), 64.6\u00b0(0.11), 66.1\u00b0(0.1), 69.9\u00b0(0.17), 76.9\u00b0(0.13), 78.4\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23840", "output": "3.11 6.07 8.21\n90 90 90\nTa 0.250 0.632 0.633\nTa 0.750 0.368 0.367\nTa 0.250 0.132 0.867\nTa 0.750 0.868 0.133\nNi 0.750 0.996 0.617\nNi 0.750 0.496 0.883\nNi 0.250 0.004 0.383\nNi 0.250 0.504 0.117\nB 0.250 0.674 0.334\nB 0.750 0.326 0.666\nB 0.250 0.174 0.166\nB 0.750 0.826 0.834\nB 0.250 0.744 0.924\nB 0.750 0.756 0.424\nB 0.250 0.244 0.576\nB 0.750 0.256 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdC2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.17), 20.1\u00b0(0.53), 26.3\u00b0(1.0), 35.2\u00b0(0.66), 39.3\u00b0(0.13), 39.8\u00b0(0.47), 40.9\u00b0(0.08), 44.5\u00b0(0.24), 54.2\u00b0(0.18), 56.2\u00b0(0.09), 58.0\u00b0(0.21), 63.2\u00b0(0.1), 64.3\u00b0(0.14), 66.3\u00b0(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92641", "output": "5.09 5.09 5.28\n90 89 119\nK 0.333 0.667 0.283\nK 0.667 0.333 0.717\nPd 0.000 0.000 0.000\nC -0.000 -0.000 0.380\nC 0.000 0.000 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ErCu3Pb2O8.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.12), 16.8\u00b0(0.05), 24.0\u00b0(0.3), 28.1\u00b0(0.11), 32.6\u00b0(1.0), 33.3\u00b0(0.63), 44.1\u00b0(0.22), 47.7\u00b0(0.29), 54.1\u00b0(0.07), 56.3\u00b0(0.07), 59.0\u00b0(0.39), 69.8\u00b0(0.09), 79.6\u00b0(0.11), 86.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154423", "output": "3.81 3.81 15.88\n90 90 90\nSr 0.000 0.000 0.219\nSr 0.000 0.000 0.781\nEr 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.500 0.102\nCu 0.500 0.500 0.898\nPb 0.500 0.500 0.387\nPb 0.500 0.500 0.613\nO 0.500 0.500 0.249\nO 0.500 0.500 0.751\nO 0.000 0.000 0.383\nO 0.000 0.000 0.617\nO 0.000 0.500 0.090\nO 0.500 0.000 0.910\nO 0.000 0.500 0.910\nO 0.500 0.000 0.090"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re2PtRh.\nThe XRD pattern shows main peaks at: 40.8\u00b0(1.0), 59.1\u00b0(0.17), 74.3\u00b0(0.35), 88.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79289", "output": "4.42 4.42 4.42\n60 60 60\nRe 0.250 0.250 0.250\nRe 0.750 0.750 0.750\nPt 0.000 0.000 0.000\nRh 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRe.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.45), 42.1\u00b0(1.0), 52.1\u00b0(0.12), 61.0\u00b0(0.18), 69.1\u00b0(0.16), 76.9\u00b0(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-130581", "output": "3.04 3.04 3.04\n90 90 90\nV 0.500 0.500 0.500\nRe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe XRD pattern shows main peaks at: 6.6\u00b0(0.47), 13.2\u00b0(0.82), 26.6\u00b0(0.09), 30.5\u00b0(0.47), 33.4\u00b0(0.7), 36.7\u00b0(1.0), 40.9\u00b0(0.19), 45.9\u00b0(0.59), 54.3\u00b0(0.39), 67.3\u00b0(0.09), 73.8\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34052", "output": "3.38 13.40 3.38\n90 119 89\nTe 0.667 0.366 0.333\nTe 0.333 0.634 0.667\nMo 0.667 0.777 0.334\nMo 0.333 0.223 0.666\nS 0.333 0.886 0.667\nS 0.667 0.114 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSm3S4.\nThe XRD pattern shows main peaks at: 27.4\u00b0(0.61), 31.7\u00b0(1.0), 45.6\u00b0(0.35), 53.9\u00b0(0.24), 56.6\u00b0(0.18), 75.5\u00b0(0.16), 84.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105341", "output": "13.32 13.32 13.32\n17 17 17\nYb 0.000 0.000 0.000\nSm 0.249 0.249 0.249\nSm 0.500 0.500 0.500\nSm 0.751 0.751 0.751\nS 0.374 0.374 0.374\nS 0.125 0.125 0.125\nS 0.626 0.626 0.626\nS 0.875 0.875 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaMoF6.\nThe XRD pattern shows main peaks at: 18.0\u00b0(0.56), 20.8\u00b0(0.29), 29.6\u00b0(1.0), 42.4\u00b0(0.71), 52.6\u00b0(0.39), 61.5\u00b0(0.38), 77.6\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25886", "output": "6.03 6.03 6.03\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nMo 0.000 0.000 0.000\nF 0.241 0.759 0.759\nF 0.241 0.759 0.241\nF 0.759 0.241 0.759\nF 0.241 0.241 0.759\nF 0.759 0.241 0.241\nF 0.759 0.759 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeRe3.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.15), 33.0\u00b0(0.06), 38.3\u00b0(0.23), 41.4\u00b0(0.26), 43.7\u00b0(1.0), 57.6\u00b0(0.14), 69.2\u00b0(0.16), 77.1\u00b0(0.18), 83.9\u00b0(0.2), 85.5\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-106522", "output": "5.43 5.43 4.36\n90 90 120\nFe 0.333 0.667 0.750\nFe 0.667 0.333 0.250\nRe 0.168 0.336 0.250\nRe 0.664 0.832 0.250\nRe 0.168 0.832 0.250\nRe 0.832 0.664 0.750\nRe 0.336 0.168 0.750\nRe 0.832 0.168 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeRu.\nThe XRD pattern shows main peaks at: 24.5\u00b0(0.76), 33.2\u00b0(0.31), 34.1\u00b0(0.32), 36.9\u00b0(1.0), 47.1\u00b0(0.22), 48.3\u00b0(0.11), 53.7\u00b0(0.16), 58.8\u00b0(0.23), 59.4\u00b0(0.12), 61.8\u00b0(0.2), 68.7\u00b0(0.06), 69.8\u00b0(0.11), 78.5\u00b0(0.09), 80.7\u00b0(0.17), 88.5\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72426", "output": "6.04 6.04 6.04\n142 142 53\nK 0.000 0.000 0.000\nK 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nRu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2O3.\nThe XRD pattern shows main peaks at: 27.0\u00b0(0.28), 29.8\u00b0(0.26), 30.9\u00b0(1.0), 40.7\u00b0(0.23), 47.7\u00b0(0.3), 53.6\u00b0(0.26), 57.3\u00b0(0.24), 57.9\u00b0(0.17), 64.4\u00b0(0.06), 74.5\u00b0(0.09), 78.2\u00b0(0.14), 81.8\u00b0(0.09), 83.9\u00b0(0.05), 86.4\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34208", "output": "3.82 3.82 5.99\n90 90 120\nPm 0.667 0.333 0.752\nPm 0.333 0.667 0.248\nO 0.333 0.667 0.646\nO 0.000 0.000 0.000\nO 0.667 0.333 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rh2S3.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.07), 23.0\u00b0(0.09), 28.8\u00b0(0.26), 29.4\u00b0(1.0), 34.7\u00b0(0.08), 41.8\u00b0(0.29), 42.2\u00b0(0.12), 47.4\u00b0(0.11), 47.8\u00b0(0.13), 51.4\u00b0(0.23), 52.3\u00b0(0.47), 60.9\u00b0(0.09), 69.1\u00b0(0.08), 84.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49301", "output": "6.05 6.19 8.56\n90 90 90\nRh 0.751 0.032 0.393\nRh 0.751 0.468 0.607\nRh 0.749 0.532 0.107\nRh 0.749 0.968 0.893\nRh 0.249 0.968 0.607\nRh 0.249 0.532 0.393\nRh 0.251 0.468 0.893\nRh 0.251 0.032 0.107\nS 0.391 0.106 0.848\nS 0.391 0.394 0.152\nS 0.609 0.606 0.848\nS 0.609 0.894 0.152\nS 0.891 0.106 0.652\nS 0.048 0.750 0.000\nS 0.952 0.250 0.000\nS 0.548 0.750 0.500\nS 0.109 0.894 0.348\nS 0.452 0.250 0.500\nS 0.891 0.394 0.348\nS 0.109 0.606 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYGe.\nThe XRD pattern shows main peaks at: 20.8\u00b0(0.05), 27.7\u00b0(1.0), 36.5\u00b0(0.46), 46.4\u00b0(0.24), 52.7\u00b0(0.32), 60.4\u00b0(0.22), 65.6\u00b0(0.08), 73.0\u00b0(0.06), 77.6\u00b0(0.12), 84.4\u00b0(0.09), 88.9\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-182474", "output": "4.93 4.93 4.90\n90 90 120\nBa 0.000 0.000 -0.000\nY 0.667 0.333 0.500\nGe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3VO4.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.1), 27.8\u00b0(0.28), 29.7\u00b0(1.0), 35.3\u00b0(0.07), 41.4\u00b0(0.23), 43.6\u00b0(0.09), 50.4\u00b0(0.24), 52.5\u00b0(0.09), 53.1\u00b0(0.19), 53.8\u00b0(0.08), 61.7\u00b0(0.13), 68.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4164", "output": "5.95 6.03 6.03\n64 60 60\nTl 0.766 0.768 0.699\nTl -0.000 0.042 0.958\nTl 0.234 0.301 0.232\nV 0.500 0.508 0.492\nO 0.328 0.832 0.512\nO 0.672 0.488 0.168\nO 0.744 0.356 0.644\nO 0.256 0.356 0.644"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe XRD pattern shows main peaks at: 24.0\u00b0(0.69), 31.7\u00b0(0.65), 35.0\u00b0(0.27), 40.2\u00b0(1.0), 42.4\u00b0(0.66), 43.2\u00b0(0.77), 49.1\u00b0(0.46), 51.3\u00b0(0.15), 52.0\u00b0(0.22), 53.9\u00b0(0.21), 58.5\u00b0(0.41), 59.3\u00b0(0.08), 61.3\u00b0(0.25), 73.6\u00b0(0.14), 77.9\u00b0(0.11), 86.0\u00b0(0.11), 89.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-105704", "output": "3.78 3.78 3.17\n83 83 96\nNa 0.736 0.264 0.500\nH 0.099 0.901 0.000\nF 0.288 0.127 0.103\nF 0.873 0.712 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSiAu.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.31), 34.7\u00b0(1.0), 41.9\u00b0(0.49), 45.0\u00b0(0.08), 48.8\u00b0(0.05), 50.9\u00b0(0.06), 55.5\u00b0(0.26), 57.0\u00b0(0.05), 68.0\u00b0(0.16), 71.9\u00b0(0.24), 76.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16117", "output": "4.31 4.31 7.17\n90 90 120\nLu 0.000 0.000 0.000\nLu 0.000 0.000 0.500\nSi 0.333 0.667 0.287\nSi 0.333 0.667 0.713\nAu 0.667 0.333 0.783\nAu 0.667 0.333 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HC.\nThe XRD pattern shows main peaks at: 23.4\u00b0(1.0), 31.8\u00b0(0.3), 34.9\u00b0(0.06), 43.7\u00b0(0.06), 51.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33884", "output": "2.47 3.81 3.81\n95 89 89\nH 0.252 0.223 0.223\nH 0.748 0.777 0.777\nC 0.250 0.437 0.437\nC 0.750 0.563 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InHg3.\nThe XRD pattern shows main peaks at: 7.9\u00b0(0.14), 31.8\u00b0(1.0), 32.2\u00b0(0.43), 34.3\u00b0(0.78), 39.4\u00b0(0.51), 51.7\u00b0(0.26), 54.6\u00b0(0.22), 57.7\u00b0(0.17), 59.8\u00b0(0.16), 62.7\u00b0(0.07), 64.0\u00b0(0.13), 69.6\u00b0(0.1), 72.2\u00b0(0.09), 73.5\u00b0(0.17), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-178294", "output": "3.40 3.40 11.13\n90 90 121\nIn -0.000 0.500 0.250\nHg 0.500 0.000 0.750\nHg -0.000 -0.000 -0.003\nHg 0.500 0.500 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSbPt.\nThe XRD pattern shows main peaks at: 23.4\u00b0(0.41), 27.1\u00b0(0.05), 38.8\u00b0(1.0), 45.8\u00b0(0.24), 56.0\u00b0(0.18), 61.5\u00b0(0.1), 70.2\u00b0(0.35), 75.1\u00b0(0.06), 83.1\u00b0(0.11), 87.9\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7830", "output": "4.65 4.65 4.65\n60 60 60\nEr 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3IO5.\nThe XRD pattern shows main peaks at: 17.9\u00b0(0.71), 20.1\u00b0(0.27), 22.1\u00b0(0.14), 28.5\u00b0(0.47), 30.0\u00b0(1.0), 33.9\u00b0(0.15), 36.4\u00b0(0.13), 40.8\u00b0(0.36), 45.0\u00b0(0.11), 46.8\u00b0(0.12), 51.4\u00b0(0.36), 54.1\u00b0(0.21), 59.0\u00b0(0.11), 62.3\u00b0(0.17), 63.8\u00b0(0.06), 66.8\u00b0(0.11), 67.6\u00b0(0.1), 77.1\u00b0(0.09), 82.0\u00b0(0.11), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-165879", "output": "6.26 6.26 8.06\n90 90 90\nK -0.000 -0.000 0.500\nK 0.500 0.500 0.500\nK -0.000 -0.000 0.000\nK 0.500 0.500 0.000\nK -0.000 0.500 0.203\nK 0.500 0.000 0.797\nI -0.000 0.500 0.741\nI 0.500 -0.000 0.259\nO 0.793 0.293 0.787\nO 0.207 0.707 0.787\nO 0.293 0.207 0.213\nO 0.707 0.793 0.213\nO 0.707 0.207 0.213\nO 0.293 0.793 0.213\nO 0.793 0.707 0.787\nO 0.207 0.293 0.787\nO -0.000 0.500 0.515\nO 0.500 0.000 0.485"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiGePd.\nThe XRD pattern shows main peaks at: 34.9\u00b0(0.3), 37.8\u00b0(1.0), 43.2\u00b0(0.13), 45.6\u00b0(0.52), 50.2\u00b0(0.68), 64.5\u00b0(0.16), 68.3\u00b0(0.13), 73.8\u00b0(0.26), 80.9\u00b0(0.11), 86.0\u00b0(0.14), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194445", "output": "3.63 3.63 6.29\n90 90 90\nNi 0.500 0.500 0.000\nNi -0.000 0.000 0.000\nGe 0.500 -0.000 0.245\nGe -0.000 0.500 0.755\nPd 0.500 0.000 0.639\nPd 0.000 0.500 0.361"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPuRh2.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.94), 23.9\u00b0(0.28), 26.1\u00b0(0.08), 33.7\u00b0(1.0), 36.6\u00b0(0.08), 40.6\u00b0(0.83), 44.8\u00b0(0.51), 49.4\u00b0(0.34), 53.7\u00b0(0.26), 55.8\u00b0(0.15), 65.8\u00b0(0.14), 68.2\u00b0(0.12), 69.4\u00b0(0.23), 73.8\u00b0(0.14), 75.2\u00b0(0.06), 76.7\u00b0(0.11), 80.2\u00b0(0.17), 82.5\u00b0(0.08), 87.8\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41239", "output": "5.54 5.54 5.54\n47 47 47\nCa 0.250 0.250 0.250\nPu 0.750 0.750 0.750\nRh 0.036 0.036 0.036\nRh 0.464 0.464 0.464"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCrB4.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.68), 28.5\u00b0(0.41), 33.9\u00b0(0.91), 36.9\u00b0(0.49), 43.3\u00b0(0.06), 44.8\u00b0(1.0), 56.1\u00b0(0.15), 59.0\u00b0(0.08), 60.6\u00b0(0.23), 62.6\u00b0(0.11), 68.3\u00b0(0.21), 69.8\u00b0(0.22), 71.3\u00b0(0.11), 78.5\u00b0(0.2), 89.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173809", "output": "3.05 3.05 6.27\n90 90 60\nTa 1.000 0.000 0.500\nCr 1.000 0.000 0.000\nB 0.667 0.667 0.234\nB 0.667 0.667 0.766\nB 0.333 0.333 0.234\nB 0.333 0.333 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2BaCl4.\nThe XRD pattern shows main peaks at: 13.1\u00b0(0.1), 18.7\u00b0(0.06), 22.9\u00b0(0.87), 29.7\u00b0(1.0), 35.3\u00b0(0.81), 42.5\u00b0(0.31), 44.6\u00b0(0.32), 48.7\u00b0(0.17), 60.0\u00b0(0.16), 61.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-172605", "output": "8.25 8.25 8.25\n70 71 109\nRb 0.864 0.614 0.750\nRb 0.636 0.886 0.250\nRb 0.750 0.114 0.636\nRb 0.250 0.386 0.864\nBa 0.375 0.250 0.375\nBa 0.125 0.750 0.125\nCl 0.845 0.358 0.156\nCl 0.486 0.142 0.014\nCl 0.655 0.500 0.486\nCl 0.014 0.000 0.344\nCl 0.486 0.642 0.014\nCl 0.344 0.858 0.655\nCl 0.156 0.500 0.486\nCl 0.014 -0.000 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNdO2.\nThe XRD pattern shows main peaks at: 14.1\u00b0(0.61), 28.4\u00b0(0.49), 31.9\u00b0(1.0), 35.8\u00b0(0.11), 40.7\u00b0(0.35), 50.4\u00b0(0.23), 52.6\u00b0(0.13), 58.9\u00b0(0.16), 60.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46044", "output": "3.62 3.62 12.55\n90 90 120\nK 0.667 0.333 0.250\nK 0.333 0.667 0.750\nNd 0.000 0.000 0.000\nNd 0.000 0.000 0.500\nO 0.667 0.333 0.597\nO 0.667 0.333 0.903\nO 0.333 0.667 0.403\nO 0.333 0.667 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3O5F.\nThe XRD pattern shows main peaks at: 27.4\u00b0(1.0), 36.5\u00b0(0.44), 39.2\u00b0(0.06), 41.6\u00b0(0.19), 44.0\u00b0(0.07), 54.6\u00b0(0.53), 56.6\u00b0(0.19), 64.0\u00b0(0.08), 69.2\u00b0(0.17), 70.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42745", "output": "5.45 4.60 7.43\n90 95 90\nV 0.080 0.469 0.832\nV 0.401 0.519 0.159\nV 0.748 0.513 0.522\nV 0.599 0.019 0.841\nV 0.252 0.013 0.478\nV 0.920 0.969 0.168\nO 0.615 0.803 0.069\nO 0.949 0.795 0.401\nO 0.115 0.703 0.063\nO 0.455 0.693 0.399\nO 0.785 0.705 0.738\nO 0.885 0.203 0.937\nO 0.385 0.303 0.931\nO 0.215 0.205 0.262\nO 0.545 0.193 0.601\nO 0.051 0.295 0.599\nF 0.716 0.300 0.270\nF 0.284 0.800 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO.\nThe XRD pattern shows main peaks at: 32.2\u00b0(0.51), 32.6\u00b0(1.0), 46.1\u00b0(0.64), 57.6\u00b0(0.64), 67.3\u00b0(0.19), 68.2\u00b0(0.08), 76.8\u00b0(0.24), 86.3\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161657", "output": "2.78 2.78 2.75\n90 90 90\nV 0.825 0.960 0.583\nO 0.325 0.460 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaNF.\nThe XRD pattern shows main peaks at: 27.5\u00b0(1.0), 39.5\u00b0(0.77), 48.6\u00b0(0.35), 56.9\u00b0(0.48), 64.3\u00b0(0.18), 64.8\u00b0(0.19), 77.9\u00b0(0.12), 78.4\u00b0(0.15), 84.6\u00b0(0.19), 85.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116051", "output": "3.75 3.75 3.21\n90 90 120\nTa 0.667 0.333 0.000\nN 0.333 0.667 0.000\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBrO3.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 25.9\u00b0(0.42), 28.8\u00b0(0.39), 29.9\u00b0(0.18), 34.9\u00b0(0.15), 42.0\u00b0(0.35), 43.8\u00b0(0.06), 49.3\u00b0(0.15), 51.0\u00b0(0.07), 53.2\u00b0(0.1), 59.7\u00b0(0.09), 60.3\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136114", "output": "4.67 4.66 4.67\n83 83 83\nNa 0.031 0.430 0.031\nBr 0.710 0.110 0.710\nO 0.935 0.335 0.514\nO 0.935 0.914 0.935\nO 0.514 0.335 0.935"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2H2O5.\nThe XRD pattern shows main peaks at: 11.5\u00b0(0.2), 17.0\u00b0(0.09), 23.1\u00b0(0.59), 23.6\u00b0(0.57), 24.6\u00b0(1.0), 35.8\u00b0(0.21), 39.0\u00b0(0.08), 44.3\u00b0(0.25), 49.0\u00b0(0.05), 57.8\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85507", "output": "9.66 8.17 8.17\n140 48 148\nSi 0.416 -0.093 0.687\nSi 0.439 0.948 0.306\nSi 0.939 0.133 -0.008\nSi -0.084 0.728 0.009\nH 0.627 0.742 0.466\nH 0.383 0.307 0.567\nH 0.883 0.815 0.575\nH 0.127 0.161 0.385\nO 0.526 0.320 0.463\nO 0.453 0.657 0.543\nO 0.609 0.318 0.935\nO 0.634 0.931 0.058\nO 0.470 0.957 0.487\nO 0.109 0.674 0.790\nO 0.970 0.982 0.013\nO 0.026 0.063 0.705\nO 0.134 0.577 0.203\nO -0.047 -0.089 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V6O7F5.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.92), 27.5\u00b0(1.0), 35.2\u00b0(0.22), 35.7\u00b0(0.59), 38.6\u00b0(0.05), 40.6\u00b0(0.17), 41.2\u00b0(0.11), 52.9\u00b0(0.12), 53.5\u00b0(0.33), 54.4\u00b0(0.2), 55.5\u00b0(0.17), 56.7\u00b0(0.18), 61.6\u00b0(0.18), 67.3\u00b0(0.09), 68.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48492", "output": "4.60 5.51 7.68\n84 89 88\nV 0.525 0.833 0.642\nV 0.492 0.493 0.997\nV 0.503 0.185 0.365\nV -0.001 0.345 0.674\nV 0.974 0.644 0.311\nV 0.007 0.000 0.006\nO 0.193 0.292 0.905\nO 0.301 0.455 0.235\nO 0.299 0.136 0.575\nO 0.692 0.544 0.765\nO 0.797 0.696 0.093\nO 0.800 0.375 0.439\nO 0.712 0.871 0.426\nF 0.216 0.960 0.235\nF 0.793 0.037 0.772\nF 0.699 0.195 0.113\nF 0.295 0.799 0.887\nF 0.204 0.639 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMgH2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.09), 32.4\u00b0(1.0), 32.8\u00b0(0.25), 39.8\u00b0(0.32), 52.5\u00b0(0.25), 57.6\u00b0(0.09), 58.3\u00b0(0.16), 67.6\u00b0(0.21), 82.6\u00b0(0.05), 86.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-183704", "output": "3.20 3.20 5.46\n90 90 90\nCa 0.500 0.500 0.519\nMg 0.000 0.000 0.007\nH 0.000 -0.000 0.376\nH 0.500 0.500 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaHg.\nThe XRD pattern shows main peaks at: 22.4\u00b0(0.06), 31.9\u00b0(0.89), 32.9\u00b0(1.0), 33.3\u00b0(0.43), 45.6\u00b0(0.17), 46.0\u00b0(0.16), 48.8\u00b0(0.15), 57.3\u00b0(0.37), 57.7\u00b0(0.17), 58.0\u00b0(0.16), 59.2\u00b0(0.16), 59.9\u00b0(0.16), 66.8\u00b0(0.11), 69.0\u00b0(0.1), 75.7\u00b0(0.08), 76.2\u00b0(0.18), 81.0\u00b0(0.07), 86.3\u00b0(0.06), 87.6\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-124355", "output": "5.39 3.98 3.73\n90 132 90\nLa 0.000 0.000 0.000\nHg 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlAu2.\nThe XRD pattern shows main peaks at: 35.5\u00b0(1.0), 51.0\u00b0(0.18), 63.7\u00b0(0.39), 75.1\u00b0(0.11), 85.9\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39052", "output": "5.06 5.06 5.06\n59 60 60\nSm 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl2Ge2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.2), 27.3\u00b0(1.0), 35.6\u00b0(0.61), 39.5\u00b0(0.09), 42.1\u00b0(0.5), 44.2\u00b0(0.07), 46.7\u00b0(0.2), 50.9\u00b0(0.17), 56.3\u00b0(0.18), 59.1\u00b0(0.16), 64.7\u00b0(0.07), 68.1\u00b0(0.14), 70.4\u00b0(0.09), 72.7\u00b0(0.17), 73.8\u00b0(0.09), 76.9\u00b0(0.08), 80.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15741", "output": "4.30 4.30 6.84\n90 90 120\nCe 0.000 0.000 0.000\nAl 0.667 0.333 0.356\nAl 0.333 0.667 0.644\nGe 0.667 0.333 0.736\nGe 0.333 0.667 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 27.5\u00b0(0.89), 33.0\u00b0(0.47), 33.7\u00b0(0.29), 38.6\u00b0(0.45), 42.7\u00b0(0.75), 44.0\u00b0(0.61), 52.3\u00b0(0.49), 52.7\u00b0(0.58), 56.8\u00b0(0.3), 67.3\u00b0(0.18), 69.3\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116875", "output": "5.69 5.69 5.69\n110 110 107\nLi 0.749 0.002 0.253\nLi 0.749 0.496 0.747\nLi 0.746 0.499 0.247\nLi 0.252 0.499 0.753\nMn 0.370 0.870 0.500\nMn 0.120 0.120 0.000\nF 0.463 0.662 0.198\nF 0.463 0.265 0.802\nF 0.036 0.340 0.304\nF 0.036 0.733 0.696\nF 0.515 0.213 0.302\nF 0.590 0.786 0.804\nF 0.983 0.786 0.196\nF 0.912 0.213 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La3Rh2.\nThe XRD pattern shows main peaks at: 12.5\u00b0(0.15), 28.4\u00b0(0.32), 31.0\u00b0(0.68), 32.3\u00b0(0.88), 34.7\u00b0(0.74), 37.2\u00b0(1.0), 50.0\u00b0(0.19), 51.8\u00b0(0.07), 52.5\u00b0(0.17), 52.9\u00b0(0.2), 54.3\u00b0(0.14), 55.9\u00b0(0.14), 66.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153096", "output": "7.71 7.71 7.71\n70 70 70\nLa 0.000 0.000 0.000\nLa 0.798 0.798 0.798\nLa 0.202 0.202 0.202\nLa 0.392 0.668 0.163\nLa 0.668 0.163 0.392\nLa 0.163 0.392 0.668\nLa 0.608 0.332 0.837\nLa 0.332 0.837 0.608\nLa 0.837 0.608 0.332\nRh 0.168 0.590 0.957\nRh 0.590 0.957 0.168\nRh 0.957 0.168 0.590\nRh 0.832 0.410 0.043\nRh 0.410 0.043 0.832\nRh 0.043 0.832 0.410"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnHSe2.\nThe XRD pattern shows main peaks at: 14.2\u00b0(0.39), 24.9\u00b0(0.19), 28.8\u00b0(1.0), 35.6\u00b0(0.86), 38.4\u00b0(0.22), 46.3\u00b0(0.51), 50.9\u00b0(0.52), 53.4\u00b0(0.05), 59.8\u00b0(0.36), 75.1\u00b0(0.31), 81.9\u00b0(0.14), 82.5\u00b0(0.12), 86.1\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118509", "output": "3.57 3.57 6.23\n90 90 90\nZn 0.500 0.500 0.479\nH 0.000 0.000 0.837\nSe 0.000 0.000 0.596\nSe 0.500 0.500 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAuN.\nThe XRD pattern shows main peaks at: 12.7\u00b0(1.0), 25.6\u00b0(0.39), 27.8\u00b0(0.97), 30.7\u00b0(0.57), 38.2\u00b0(0.54), 38.8\u00b0(0.13), 39.7\u00b0(0.35), 41.9\u00b0(0.26), 47.9\u00b0(0.29), 48.4\u00b0(0.27), 56.8\u00b0(0.18), 57.5\u00b0(0.11), 59.1\u00b0(0.1), 60.6\u00b0(0.12), 63.9\u00b0(0.13), 65.0\u00b0(0.17), 66.5\u00b0(0.12), 71.1\u00b0(0.19), 74.3\u00b0(0.09), 78.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-115446", "output": "3.21 3.21 6.96\n90 90 90\nCa 0.000 0.000 0.397\nAu 0.000 0.000 -0.020\nN 0.000 0.000 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2C3.\nThe XRD pattern shows main peaks at: 27.3\u00b0(0.48), 31.7\u00b0(1.0), 35.5\u00b0(0.97), 42.3\u00b0(0.5), 45.4\u00b0(0.07), 53.8\u00b0(0.29), 56.4\u00b0(0.16), 58.9\u00b0(0.63), 63.8\u00b0(0.3), 68.5\u00b0(0.05), 73.0\u00b0(0.12), 77.4\u00b0(0.2), 81.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154946", "output": "6.92 6.92 6.92\n109 109 109\nLu 0.500 0.500 0.601\nLu 0.899 0.399 0.899\nLu 0.601 -0.000 -0.000\nLu -0.000 0.601 0.500\nLu 0.500 0.500 0.101\nLu 0.399 0.899 0.399\nLu 0.101 0.000 0.000\nLu -0.000 0.101 0.500\nC 0.250 0.541 0.791\nC 0.750 0.959 0.709\nC 0.291 0.041 0.750\nC 0.709 0.250 0.459\nC 0.791 0.750 0.041\nC 0.750 0.791 0.541\nC 0.250 0.709 0.959\nC 0.959 0.750 0.209\nC 0.541 0.250 0.291\nC 0.209 0.459 0.250\nC 0.041 0.291 0.250\nC 0.459 0.209 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeVCo.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.68), 30.2\u00b0(0.2), 41.4\u00b0(0.19), 44.3\u00b0(1.0), 46.0\u00b0(0.24), 52.1\u00b0(0.57), 63.6\u00b0(0.1), 75.6\u00b0(0.14), 78.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66866", "output": "2.52 2.52 5.92\n90 90 120\nBe 0.000 0.000 0.981\nV 0.667 0.333 0.337\nCo 0.333 0.667 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNi2Sn.\nThe XRD pattern shows main peaks at: 24.6\u00b0(0.14), 40.8\u00b0(1.0), 59.1\u00b0(0.15), 74.3\u00b0(0.3), 88.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15403", "output": "4.42 4.42 4.42\n59 60 60\nSc 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nNi 0.750 0.750 0.750\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeH.\nThe XRD pattern shows main peaks at: 18.3\u00b0(0.05), 25.0\u00b0(0.33), 31.1\u00b0(1.0), 37.1\u00b0(0.13), 44.0\u00b0(0.25), 45.2\u00b0(0.14), 54.8\u00b0(0.18), 58.8\u00b0(0.21), 63.1\u00b0(0.13), 72.8\u00b0(0.17), 80.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114569", "output": "4.12 4.12 4.85\n90 90 120\nBa 0.000 0.000 0.000\nGe 0.333 0.667 0.500\nH 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnSiO5.\nThe XRD pattern shows main peaks at: 17.5\u00b0(0.23), 18.1\u00b0(0.38), 25.6\u00b0(1.0), 26.7\u00b0(0.98), 27.8\u00b0(0.63), 29.1\u00b0(0.2), 35.0\u00b0(0.4), 35.8\u00b0(0.47), 36.6\u00b0(0.16), 38.7\u00b0(0.22), 39.7\u00b0(0.19), 40.5\u00b0(0.25), 43.7\u00b0(0.2), 44.3\u00b0(0.12), 45.8\u00b0(0.12), 46.5\u00b0(0.13), 50.0\u00b0(0.17), 51.5\u00b0(0.21), 60.4\u00b0(0.17), 62.2\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9487", "output": "5.43 5.43 7.33\n106 106 97\nTi 0.007 0.494 0.506\nTi 0.992 0.509 0.006\nZn 0.823 0.913 0.356\nZn 0.410 0.325 0.856\nSi 0.325 0.137 0.231\nSi 0.635 0.827 0.731\nO 0.273 0.322 0.086\nO 0.136 0.187 0.371\nO 0.685 0.638 0.871\nO 0.820 0.775 0.586\nO 0.324 0.738 0.584\nO 0.697 0.141 0.867\nO 0.639 0.199 0.367\nO 0.236 0.826 0.085\nO 0.070 0.396 0.732\nO 0.894 0.572 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Os3W.\nThe XRD pattern shows main peaks at: 40.0\u00b0(1.0), 46.5\u00b0(0.49), 67.9\u00b0(0.32), 81.8\u00b0(0.39), 86.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188247", "output": "3.90 3.90 3.90\n90 90 90\nOs 0.000 0.000 0.000\nOs 0.000 0.500 0.500\nOs 0.500 0.000 0.500\nW 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiHgP2.\nThe XRD pattern shows main peaks at: 17.6\u00b0(0.6), 27.7\u00b0(1.0), 29.6\u00b0(0.24), 31.3\u00b0(0.18), 33.6\u00b0(0.07), 36.2\u00b0(0.29), 43.6\u00b0(0.14), 44.9\u00b0(0.19), 46.6\u00b0(0.33), 48.6\u00b0(0.08), 53.6\u00b0(0.31), 56.5\u00b0(0.14), 65.4\u00b0(0.06), 74.9\u00b0(0.12), 84.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-91567", "output": "5.71 5.71 6.70\n115 115 90\nSi 0.750 0.250 0.500\nSi 0.500 0.500 0.000\nHg 0.250 0.750 0.500\nHg 0.000 0.000 0.000\nP 0.125 0.581 0.750\nP 0.625 0.169 0.750\nP 0.419 0.375 0.250\nP 0.831 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TiCo3O8.\nThe XRD pattern shows main peaks at: 18.4\u00b0(1.0), 37.2\u00b0(0.38), 38.8\u00b0(0.1), 44.6\u00b0(0.57), 48.7\u00b0(0.11), 58.4\u00b0(0.14), 64.0\u00b0(0.16), 66.0\u00b0(0.16), 69.1\u00b0(0.11), 83.2\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116860", "output": "5.83 5.83 5.83\n58 58 58\nLi -0.000 0.000 0.500\nLi -0.000 0.500 -0.000\nLi 0.500 -0.000 0.000\nTi 0.000 0.000 0.000\nCo 0.000 0.500 0.500\nCo 0.500 0.500 0.000\nCo 0.500 -0.000 0.500\nO 0.242 0.739 0.242\nO 0.242 0.242 0.739\nO 0.739 0.242 0.242\nO 0.737 0.737 0.737\nO 0.263 0.263 0.263\nO 0.261 0.758 0.758\nO 0.758 0.758 0.261\nO 0.758 0.261 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2FeGe.\nThe XRD pattern shows main peaks at: 42.2\u00b0(1.0), 61.1\u00b0(0.15), 77.1\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180644", "output": "4.29 4.29 4.29\n60 60 60\nTi -0.000 -0.000 0.000\nTi 0.250 0.250 0.250\nFe 0.500 0.500 0.500\nGe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGeO3.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.2), 32.9\u00b0(1.0), 40.6\u00b0(0.16), 47.2\u00b0(0.28), 53.2\u00b0(0.1), 58.7\u00b0(0.38), 69.0\u00b0(0.17), 78.6\u00b0(0.16), 83.2\u00b0(0.06), 87.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-180043", "output": "3.85 3.85 3.85\n90 90 90\nTl 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMg6Zn.\nThe XRD pattern shows main peaks at: 13.5\u00b0(0.72), 16.3\u00b0(0.25), 18.3\u00b0(0.43), 22.8\u00b0(0.38), 24.5\u00b0(0.24), 25.2\u00b0(0.21), 29.8\u00b0(0.14), 31.3\u00b0(0.61), 32.9\u00b0(1.0), 35.2\u00b0(0.18), 37.0\u00b0(0.41), 37.4\u00b0(0.28), 37.8\u00b0(0.9), 41.9\u00b0(0.27), 50.3\u00b0(0.28), 51.0\u00b0(0.15), 53.6\u00b0(0.2), 54.6\u00b0(0.12), 64.7\u00b0(0.14), 67.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-92195", "output": "7.22 5.99 4.86\n90 90 114\nCe 0.102 0.801 0.250\nMg 0.626 0.307 0.250\nMg 0.626 0.819 0.250\nMg 0.346 0.171 0.750\nMg 0.346 0.675 0.750\nMg 0.926 0.213 0.750\nMg 0.781 0.640 0.750\nZn 0.248 0.374 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaH3O3.\nThe XRD pattern shows main peaks at: 15.6\u00b0(0.9), 27.3\u00b0(0.67), 28.1\u00b0(1.0), 31.6\u00b0(0.18), 39.5\u00b0(0.74), 42.2\u00b0(0.14), 47.3\u00b0(0.13), 48.2\u00b0(0.27), 48.7\u00b0(0.67), 50.1\u00b0(0.06), 55.5\u00b0(0.21), 56.3\u00b0(0.1), 64.0\u00b0(0.2), 69.9\u00b0(0.15), 76.5\u00b0(0.06), 77.5\u00b0(0.17), 82.7\u00b0(0.05), 89.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85498", "output": "6.54 6.54 3.84\n90 90 119\nLa 0.333 0.667 0.250\nLa 0.667 0.333 0.750\nH 0.866 0.727 0.250\nH 0.862 0.134 0.250\nH 0.273 0.138 0.250\nH 0.134 0.273 0.750\nH 0.138 0.866 0.750\nH 0.727 0.862 0.750\nO 0.918 0.611 0.250\nO 0.693 0.082 0.250\nO 0.389 0.307 0.250\nO 0.082 0.389 0.750\nO 0.307 0.918 0.750\nO 0.611 0.693 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2Hg2Mo.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.18), 25.5\u00b0(0.55), 30.7\u00b0(0.21), 33.6\u00b0(1.0), 34.6\u00b0(0.88), 38.0\u00b0(0.11), 46.1\u00b0(0.6), 46.9\u00b0(0.32), 49.7\u00b0(0.36), 56.7\u00b0(0.13), 59.5\u00b0(0.12), 61.3\u00b0(0.34), 63.9\u00b0(0.08), 70.1\u00b0(0.34), 72.9\u00b0(0.11), 74.7\u00b0(0.18), 81.2\u00b0(0.06), 82.7\u00b0(0.08), 83.3\u00b0(0.15), 85.0\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71928", "output": "6.38 6.38 6.38\n146 146 47\nBe 0.750 0.250 0.500\nBe 0.250 0.750 0.500\nHg 0.619 0.619 -0.000\nHg 0.381 0.381 0.000\nMo 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3H.\nThe XRD pattern shows main peaks at: 24.6\u00b0(1.0), 28.4\u00b0(0.36), 40.8\u00b0(0.29), 48.1\u00b0(0.34), 50.5\u00b0(0.14), 64.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179574", "output": "4.44 9.85 4.44\n103 90 103\nBa 0.107 0.157 0.729\nBa 0.459 0.861 0.081\nBa 0.783 0.509 0.405\nH 0.033 0.009 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNCl4.\nThe XRD pattern shows main peaks at: 15.9\u00b0(0.68), 22.5\u00b0(0.12), 25.8\u00b0(1.0), 34.6\u00b0(0.69), 36.0\u00b0(0.95), 41.7\u00b0(0.14), 46.0\u00b0(0.12), 47.5\u00b0(0.16), 47.9\u00b0(0.18), 51.8\u00b0(0.29), 53.5\u00b0(0.34), 61.0\u00b0(0.28), 63.8\u00b0(0.19), 68.6\u00b0(0.12), 69.5\u00b0(0.07), 72.9\u00b0(0.14), 76.3\u00b0(0.05), 79.9\u00b0(0.12), 87.4\u00b0(0.07), 88.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179864", "output": "5.90 5.90 5.90\n96 96 142\nMn 0.022 0.022 -0.000\nN 0.424 0.424 -0.000\nCl 0.195 0.007 0.347\nCl 0.847 0.195 0.188\nCl 0.007 0.660 0.812\nCl 0.660 0.847 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSn.\nThe XRD pattern shows main peaks at: 28.1\u00b0(0.23), 32.6\u00b0(1.0), 46.8\u00b0(0.73), 55.5\u00b0(0.14), 58.2\u00b0(0.25), 68.3\u00b0(0.11), 75.5\u00b0(0.06), 77.8\u00b0(0.32), 86.9\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35779", "output": "3.88 3.88 3.88\n60 60 60\nMn 0.000 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoP.\nThe XRD pattern shows main peaks at: 26.1\u00b0(0.2), 31.9\u00b0(1.0), 36.6\u00b0(0.17), 45.5\u00b0(0.09), 46.0\u00b0(0.27), 57.1\u00b0(0.18), 60.2\u00b0(0.22), 62.9\u00b0(0.13), 76.2\u00b0(0.15), 81.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179108", "output": "3.95 3.95 4.91\n90 90 120\nBa 0.000 -0.000 -0.000\nCo 0.333 0.667 0.500\nP 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2GdTaO6.\nThe XRD pattern shows main peaks at: 29.5\u00b0(1.0), 42.2\u00b0(0.27), 52.4\u00b0(0.38), 61.3\u00b0(0.16), 69.4\u00b0(0.17), 77.2\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166299", "output": "6.05 6.05 6.05\n60 60 59\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nGd 0.500 0.500 0.500\nTa 0.000 -0.000 0.000\nO 0.765 0.765 0.235\nO 0.235 0.235 0.765\nO 0.765 0.235 0.765\nO 0.235 0.765 0.235\nO 0.235 0.765 0.765\nO 0.765 0.235 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3Ti.\nThe XRD pattern shows main peaks at: 20.3\u00b0(0.12), 31.7\u00b0(1.0), 36.8\u00b0(0.47), 53.0\u00b0(0.34), 63.1\u00b0(0.37), 66.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100496", "output": "5.98 5.98 5.98\n131 131 70\nNd 0.750 0.250 0.500\nNd 0.250 0.750 0.500\nNd 0.500 0.500 0.000\nTi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe XRD pattern shows main peaks at: 19.4\u00b0(1.0), 37.6\u00b0(0.38), 39.3\u00b0(0.15), 45.7\u00b0(0.52), 66.6\u00b0(0.27), 84.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10746", "output": "5.62 5.62 5.62\n59 60 60\nNi 0.500 0.500 0.500\nNi 0.000 0.500 0.500\nNi 0.500 0.500 0.000\nNi 0.500 0.000 0.500\nO 0.291 0.736 0.736\nO 0.736 0.736 0.736\nO 0.736 0.291 0.736\nO 0.736 0.736 0.291\nO 0.264 0.264 0.264\nO 0.709 0.264 0.264\nO 0.264 0.264 0.709\nO 0.264 0.709 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHfBr.\nThe XRD pattern shows main peaks at: 18.9\u00b0(0.38), 21.9\u00b0(0.12), 31.1\u00b0(1.0), 36.6\u00b0(0.2), 44.6\u00b0(0.17), 48.8\u00b0(0.1), 50.2\u00b0(0.05), 55.3\u00b0(0.36), 59.0\u00b0(0.07), 64.8\u00b0(0.11), 68.2\u00b0(0.07), 73.7\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63918", "output": "5.75 5.75 5.75\n60 60 60\nBa 0.750 0.750 0.750\nHf 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3Cu4Ge4.\nThe XRD pattern shows main peaks at: 23.1\u00b0(0.06), 26.6\u00b0(0.11), 34.6\u00b0(0.92), 35.6\u00b0(1.0), 38.1\u00b0(0.18), 39.2\u00b0(0.12), 42.3\u00b0(0.39), 44.9\u00b0(0.29), 52.2\u00b0(0.08), 54.9\u00b0(0.06), 55.6\u00b0(0.13), 57.4\u00b0(0.13), 58.3\u00b0(0.1), 63.4\u00b0(0.2), 73.0\u00b0(0.13), 79.8\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-166121", "output": "4.27 6.69 8.12\n114 105 90\nSm -0.000 0.500 0.000\nSm 0.868 0.868 0.736\nSm 0.132 0.132 0.264\nCu 0.667 0.479 0.333\nCu 0.667 0.854 0.333\nCu 0.333 0.146 0.667\nCu 0.333 0.521 0.667\nGe 0.784 0.284 0.567\nGe 0.216 0.716 0.433\nGe 0.500 0.810 0.000\nGe 0.500 0.190 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2ZnNi2.\nThe XRD pattern shows main peaks at: 25.9\u00b0(0.39), 32.1\u00b0(0.14), 33.6\u00b0(1.0), 35.6\u00b0(0.36), 38.0\u00b0(0.28), 38.6\u00b0(0.27), 39.8\u00b0(0.56), 41.4\u00b0(0.35), 42.7\u00b0(0.12), 53.5\u00b0(0.08), 55.7\u00b0(0.19), 57.9\u00b0(0.18), 59.5\u00b0(0.11), 61.0\u00b0(0.08), 67.1\u00b0(0.08), 68.2\u00b0(0.29), 82.0\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-173077", "output": "4.36 5.58 5.52\n120 113 90\nLa 0.200 0.700 0.401\nLa 0.800 0.300 0.599\nZn -0.000 0.000 0.000\nNi 0.500 0.737 1.000\nNi 0.500 0.263 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag5Pb2O6.\nThe XRD pattern shows main peaks at: 21.9\u00b0(0.13), 27.5\u00b0(0.17), 29.6\u00b0(0.47), 32.6\u00b0(1.0), 34.4\u00b0(0.22), 37.1\u00b0(0.73), 52.1\u00b0(0.38), 52.6\u00b0(0.16), 54.5\u00b0(0.55), 55.2\u00b0(0.19), 56.9\u00b0(0.1), 61.5\u00b0(0.23), 65.4\u00b0(0.12), 68.7\u00b0(0.13), 69.4\u00b0(0.11), 71.4\u00b0(0.18), 74.1\u00b0(0.07), 83.3\u00b0(0.06), 86.7\u00b0(0.2), 88.7\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-153573", "output": "6.03 6.03 6.48\n90 90 120\nAg -0.000 -0.000 0.286\nAg -0.000 -0.000 0.751\nAg 0.500 0.000 0.519\nAg 0.000 0.500 0.519\nAg 0.500 0.500 0.519\nPb 0.333 0.667 0.019\nPb 0.667 0.333 0.019\nO 0.626 -0.000 0.213\nO -0.000 0.626 0.213\nO 0.374 0.374 0.213\nO 0.374 0.000 0.825\nO 0.000 0.374 0.825\nO 0.626 0.626 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ClOF.\nThe XRD pattern shows main peaks at: 8.4\u00b0(0.94), 16.8\u00b0(1.0), 18.7\u00b0(0.6), 23.8\u00b0(0.51), 25.2\u00b0(0.33), 30.5\u00b0(0.12), 33.9\u00b0(0.15), 35.0\u00b0(0.18), 38.0\u00b0(0.21), 39.0\u00b0(0.16), 46.2\u00b0(0.12), 49.5\u00b0(0.07), 54.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-136325", "output": "5.29 5.29 10.58\n90 90 90\nCl 0.000 0.000 0.150\nO 0.000 0.000 -0.000\nF 0.000 0.000 0.810"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HPbBrO.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.66), 24.1\u00b0(0.11), 25.7\u00b0(0.24), 26.3\u00b0(1.0), 30.0\u00b0(0.19), 30.5\u00b0(0.4), 33.8\u00b0(0.43), 34.4\u00b0(0.55), 37.6\u00b0(0.51), 40.7\u00b0(0.14), 42.5\u00b0(0.23), 44.1\u00b0(0.24), 46.6\u00b0(0.2), 49.5\u00b0(0.15), 51.9\u00b0(0.17), 54.4\u00b0(0.2), 56.8\u00b0(0.3), 59.3\u00b0(0.28), 63.7\u00b0(0.12), 74.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85682", "output": "7.39 4.11 10.11\n90 90 90\nH 0.792 0.250 0.115\nH 0.292 0.250 0.385\nH 0.208 0.750 0.885\nH 0.708 0.750 0.615\nPb 0.697 0.250 0.414\nPb 0.197 0.250 0.086\nPb 0.303 0.750 0.586\nPb 0.803 0.750 0.914\nBr 0.553 0.750 0.180\nBr 0.053 0.750 0.320\nBr 0.447 0.250 0.820\nBr 0.947 0.250 0.680\nO 0.875 0.250 0.039\nO 0.375 0.250 0.461\nO 0.125 0.750 0.961\nO 0.625 0.750 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrTi2Ga4.\nThe XRD pattern shows main peaks at: 32.8\u00b0(0.45), 34.7\u00b0(0.96), 38.3\u00b0(0.6), 38.9\u00b0(0.84), 43.1\u00b0(0.5), 44.7\u00b0(1.0), 51.7\u00b0(0.17), 53.1\u00b0(0.11), 55.7\u00b0(0.09), 56.1\u00b0(0.13), 59.8\u00b0(0.26), 66.9\u00b0(0.29), 68.8\u00b0(0.12), 70.0\u00b0(0.33), 74.4\u00b0(0.14), 80.9\u00b0(0.28), 81.9\u00b0(0.18), 83.0\u00b0(0.18), 86.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35474", "output": "5.38 5.38 5.38\n104 104 118\nZr 0.000 0.000 0.000\nTi 0.750 0.250 0.500\nTi 0.250 0.750 0.500\nGa 0.696 0.696 0.393\nGa 0.304 0.304 0.607\nGa 0.304 0.696 0.000\nGa 0.696 0.304 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbFe2.\nThe XRD pattern shows main peaks at: 37.8\u00b0(0.54), 41.2\u00b0(0.94), 43.9\u00b0(0.14), 44.6\u00b0(1.0), 45.5\u00b0(0.79), 46.8\u00b0(0.12), 50.1\u00b0(0.05), 52.0\u00b0(0.08), 68.2\u00b0(0.08), 70.5\u00b0(0.34), 73.0\u00b0(0.23), 76.8\u00b0(0.29), 80.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152215", "output": "4.76 4.76 7.77\n90 90 120\nNb 0.667 0.333 0.065\nNb 0.333 0.667 0.565\nNb 0.333 0.667 0.935\nNb 0.667 0.333 0.435\nFe 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nFe 0.658 0.829 0.250\nFe 0.171 0.829 0.250\nFe 0.171 0.342 0.250\nFe 0.342 0.171 0.750\nFe 0.829 0.171 0.750\nFe 0.829 0.658 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRb2Hg2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(1.0), 22.2\u00b0(0.26), 23.8\u00b0(0.13), 25.3\u00b0(0.61), 31.6\u00b0(0.58), 32.8\u00b0(0.52), 34.0\u00b0(0.48), 36.0\u00b0(0.41), 45.3\u00b0(0.22), 47.1\u00b0(0.4), 48.7\u00b0(0.24), 52.6\u00b0(0.17), 57.1\u00b0(0.22), 57.8\u00b0(0.1), 59.3\u00b0(0.2), 67.0\u00b0(0.09), 67.4\u00b0(0.13), 75.1\u00b0(0.09), 76.4\u00b0(0.09), 86.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158121", "output": "5.66 5.66 8.46\n109 109 90\nK 0.000 0.000 0.000\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nHg 0.597 0.597 0.195\nHg 0.403 0.403 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg2Sn2.\nThe XRD pattern shows main peaks at: 14.3\u00b0(0.14), 25.8\u00b0(0.77), 28.3\u00b0(1.0), 29.6\u00b0(0.45), 36.8\u00b0(0.53), 39.0\u00b0(0.13), 40.8\u00b0(0.5), 47.0\u00b0(0.5), 53.0\u00b0(0.19), 56.1\u00b0(0.41), 59.8\u00b0(0.21), 61.1\u00b0(0.11), 61.8\u00b0(0.1), 66.1\u00b0(0.12), 69.0\u00b0(0.1), 72.2\u00b0(0.16), 73.5\u00b0(0.14), 80.8\u00b0(0.15), 85.1\u00b0(0.1), 89.7\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-181233", "output": "7.09 7.09 7.09\n139 139 58\nBa 0.000 0.000 0.000\nMg 0.250 0.750 0.500\nMg 0.750 0.250 0.500\nSn 0.619 0.619 0.000\nSn 0.381 0.381 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnCo3O8.\nThe XRD pattern shows main peaks at: 19.1\u00b0(1.0), 36.9\u00b0(0.39), 38.7\u00b0(0.18), 44.9\u00b0(0.69), 49.2\u00b0(0.13), 59.6\u00b0(0.15), 65.4\u00b0(0.36), 68.8\u00b0(0.14), 82.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139987", "output": "4.94 5.71 5.71\n60 106 106\nLi 0.504 0.253 0.753\nLi 0.500 0.743 0.757\nLi 0.496 0.747 0.247\nLi 0.500 0.257 0.243\nMn -0.000 0.000 0.500\nCo 0.000 0.000 0.000\nCo 0.000 0.500 -0.000\nCo 0.000 0.500 0.500\nO 0.222 0.871 0.870\nO 0.223 0.370 0.870\nO 0.222 0.370 0.370\nO 0.222 0.871 0.370\nO 0.778 0.630 0.630\nO 0.778 0.129 0.630\nO 0.778 0.129 0.130\nO 0.777 0.630 0.130"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb5I.\nThe XRD pattern shows main peaks at: 28.1\u00b0(1.0), 38.7\u00b0(0.36), 41.5\u00b0(0.39), 50.8\u00b0(0.18), 58.0\u00b0(0.12), 67.6\u00b0(0.15), 73.8\u00b0(0.11), 75.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-132776", "output": "4.35 4.35 11.85\n90 90 120\nSb 0.667 0.333 0.054\nSb 0.667 0.333 0.589\nSb 0.333 0.667 0.446\nSb 0.333 0.667 0.911\nSb 0.000 0.000 0.750\nI 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2VAuN.\nThe XRD pattern shows main peaks at: 21.3\u00b0(0.34), 22.8\u00b0(0.16), 30.3\u00b0(0.24), 31.4\u00b0(0.41), 38.3\u00b0(1.0), 43.4\u00b0(0.41), 46.6\u00b0(0.16), 48.9\u00b0(0.08), 49.6\u00b0(0.1), 51.8\u00b0(0.07), 54.6\u00b0(0.17), 56.6\u00b0(0.09), 63.1\u00b0(0.13), 65.6\u00b0(0.21), 69.8\u00b0(0.07), 76.2\u00b0(0.24), 80.8\u00b0(0.11), 81.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187477", "output": "4.17 4.17 3.90\n90 90 90\nN -0.000 -0.000 0.000\nTi 0.000 0.500 -0.000\nTi 0.500 -0.000 0.000\nAu 0.500 0.500 0.500\nV -0.000 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaGaAu2.\nThe XRD pattern shows main peaks at: 25.0\u00b0(0.11), 35.6\u00b0(1.0), 51.2\u00b0(0.17), 63.9\u00b0(0.35), 75.4\u00b0(0.11), 86.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41939", "output": "5.04 5.04 5.04\n60 60 60\nLa 0.750 0.750 0.750\nGa 0.250 0.250 0.250\nAu 0.000 0.000 0.000\nAu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsCl3O.\nThe XRD pattern shows main peaks at: 11.8\u00b0(0.33), 17.3\u00b0(1.0), 18.8\u00b0(0.65), 22.9\u00b0(0.26), 23.7\u00b0(0.13), 24.1\u00b0(0.34), 26.4\u00b0(0.31), 29.3\u00b0(0.24), 29.7\u00b0(0.22), 30.1\u00b0(0.28), 32.3\u00b0(0.13), 36.9\u00b0(0.19), 38.1\u00b0(0.26), 39.5\u00b0(0.13), 41.5\u00b0(0.14), 43.4\u00b0(0.15), 50.6\u00b0(0.26), 52.2\u00b0(0.16), 55.5\u00b0(0.15), 58.1\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59051", "output": "8.10 6.10 10.20\n90 112 90\nAs 0.662 0.561 0.987\nAs 0.338 0.061 0.513\nAs 0.338 0.439 0.013\nAs 0.662 0.939 0.487\nCl 0.797 0.880 0.988\nCl 0.203 0.380 0.512\nCl 0.203 0.120 0.012\nCl 0.797 0.620 0.488\nCl 0.886 0.429 0.163\nCl 0.114 0.929 0.337\nCl 0.114 0.571 0.837\nCl 0.886 0.071 0.663\nCl 0.656 0.457 0.783\nCl 0.344 0.957 0.717\nCl 0.344 0.543 0.217\nCl 0.656 0.043 0.283\nO 0.478 0.695 0.006\nO 0.522 0.195 0.494\nO 0.522 0.305 0.994\nO 0.478 0.805 0.506"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCo.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.23), 37.5\u00b0(0.4), 43.7\u00b0(1.0), 59.1\u00b0(0.19), 67.7\u00b0(0.15), 80.6\u00b0(0.14), 84.2\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123874", "output": "2.77 2.77 4.12\n90 90 119\nMg 0.333 0.667 0.250\nCo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3TlF6.\nThe XRD pattern shows main peaks at: 16.6\u00b0(0.79), 19.2\u00b0(0.59), 27.2\u00b0(1.0), 32.1\u00b0(0.38), 38.9\u00b0(0.49), 43.7\u00b0(0.14), 48.1\u00b0(0.4), 56.2\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102254", "output": "6.55 6.55 6.55\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nK 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nF 0.765 0.235 0.235\nF 0.235 0.235 0.765\nF 0.235 0.765 0.765\nF 0.235 0.765 0.235\nF 0.765 0.235 0.765\nF 0.765 0.765 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMg2Rh.\nThe XRD pattern shows main peaks at: 13.1\u00b0(1.0), 26.5\u00b0(0.06), 28.0\u00b0(0.1), 31.0\u00b0(0.32), 38.9\u00b0(0.58), 40.0\u00b0(0.3), 42.3\u00b0(0.23), 48.6\u00b0(0.05), 49.7\u00b0(0.18), 57.9\u00b0(0.08), 59.6\u00b0(0.07), 69.7\u00b0(0.1), 71.9\u00b0(0.16), 79.7\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194118", "output": "3.19 3.18 7.45\n64 90 90\nMg 0.000 0.966 0.034\nMg 0.000 0.534 0.466\nRh 0.500 0.250 0.250\nLi 0.500 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSc3.\nThe XRD pattern shows main peaks at: 9.6\u00b0(0.11), 28.4\u00b0(0.08), 33.1\u00b0(1.0), 38.2\u00b0(0.31), 38.9\u00b0(0.15), 55.1\u00b0(0.1), 55.6\u00b0(0.18), 65.8\u00b0(0.23), 69.5\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188289", "output": "3.34 3.34 9.25\n90 90 90\nY 0.500 0.500 0.250\nSc 0.000 -0.000 0.987\nSc 0.000 -0.000 0.513\nSc 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuO2.\nThe XRD pattern shows main peaks at: 23.0\u00b0(1.0), 35.1\u00b0(0.51), 42.2\u00b0(0.46), 42.5\u00b0(0.7), 59.7\u00b0(0.2), 60.2\u00b0(0.18), 62.9\u00b0(0.26), 67.8\u00b0(0.12), 78.6\u00b0(0.09), 83.8\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30094", "output": "2.95 4.84 5.12\n90 90 53\nCu 0.998 0.000 0.004\nCu 0.498 0.000 0.504\nO 0.238 0.756 0.670\nO 0.738 0.756 0.170\nO 0.257 0.244 0.839\nO 0.757 0.244 0.339"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZrF.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.55), 28.0\u00b0(1.0), 32.8\u00b0(0.09), 35.7\u00b0(0.61), 40.1\u00b0(0.35), 43.7\u00b0(0.15), 44.2\u00b0(0.09), 46.0\u00b0(0.3), 52.7\u00b0(0.09), 53.1\u00b0(0.17), 57.9\u00b0(0.11), 61.2\u00b0(0.11), 62.6\u00b0(0.12), 63.9\u00b0(0.07), 65.6\u00b0(0.16), 70.0\u00b0(0.16), 71.1\u00b0(0.05), 75.7\u00b0(0.06), 82.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134845", "output": "3.18 3.18 8.20\n90 90 90\nRb 0.000 0.000 0.314\nZr 0.000 0.000 0.759\nF 0.000 0.000 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgS.\nThe XRD pattern shows main peaks at: 27.6\u00b0(0.89), 32.0\u00b0(1.0), 45.9\u00b0(0.62), 54.4\u00b0(0.43), 57.1\u00b0(0.18), 66.9\u00b0(0.1), 74.0\u00b0(0.13), 76.2\u00b0(0.15), 85.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57455", "output": "3.95 3.95 9.71\n90 90 120\nHg 0.645 0.645 0.000\nHg 0.355 -0.000 0.333\nHg -0.000 0.355 0.667\nS 0.726 0.726 0.500\nS 0.274 -0.000 0.833\nS -0.000 0.274 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbClO.\nThe XRD pattern shows main peaks at: 11.4\u00b0(1.0), 24.3\u00b0(0.36), 31.5\u00b0(0.05), 36.7\u00b0(0.44), 37.6\u00b0(0.3), 41.1\u00b0(0.12), 43.5\u00b0(0.14), 45.3\u00b0(0.13), 46.8\u00b0(0.06), 52.0\u00b0(0.05), 58.2\u00b0(0.19), 64.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138627", "output": "3.16 4.16 7.76\n90 90 90\nNb 0.500 0.000 0.597\nNb 0.000 0.500 0.403\nCl 0.500 0.500 0.156\nCl 0.000 0.000 0.844\nO 0.000 0.000 0.390\nO 0.500 0.500 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiNiO.\nThe XRD pattern shows main peaks at: 28.5\u00b0(0.42), 44.2\u00b0(1.0), 50.5\u00b0(0.45), 59.0\u00b0(0.05), 69.3\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-184383", "output": "3.62 3.62 2.71\n90 90 119\nSi 0.667 0.333 0.500\nNi 0.000 0.000 -0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: U3F.\nThe XRD pattern shows main peaks at: 13.0\u00b0(0.21), 23.6\u00b0(0.12), 27.0\u00b0(0.34), 34.0\u00b0(0.65), 35.5\u00b0(1.0), 39.6\u00b0(0.17), 41.8\u00b0(0.66), 48.2\u00b0(0.25), 51.3\u00b0(0.14), 53.8\u00b0(0.12), 57.2\u00b0(0.29), 60.3\u00b0(0.27), 65.2\u00b0(0.14), 73.1\u00b0(0.11), 73.9\u00b0(0.08), 75.1\u00b0(0.1), 76.5\u00b0(0.23), 81.5\u00b0(0.09), 85.1\u00b0(0.09), 85.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123481", "output": "2.86 6.82 3.78\n90 90 90\nU 0.500 0.350 0.250\nU 0.500 0.615 0.750\nU 0.000 0.901 0.250\nF 0.000 0.134 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlPt.\nThe XRD pattern shows main peaks at: 23.6\u00b0(0.49), 24.9\u00b0(0.39), 26.0\u00b0(0.99), 26.7\u00b0(1.0), 33.4\u00b0(0.33), 34.6\u00b0(0.81), 39.5\u00b0(0.22), 40.5\u00b0(0.4), 42.0\u00b0(0.37), 42.5\u00b0(0.31), 44.5\u00b0(0.26), 45.0\u00b0(0.21), 46.4\u00b0(0.15), 48.1\u00b0(0.27), 49.5\u00b0(0.28), 50.1\u00b0(0.32), 53.4\u00b0(0.14), 59.0\u00b0(0.13), 62.8\u00b0(0.18), 73.8\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-151825", "output": "4.30 7.16 7.82\n90 90 90\nCa 0.250 0.023 0.677\nCa 0.750 0.477 0.177\nCa 0.750 0.977 0.323\nCa 0.250 0.523 0.823\nAl 0.250 0.145 0.066\nAl 0.750 0.355 0.566\nAl 0.750 0.855 0.934\nAl 0.250 0.645 0.434\nPt 0.250 0.287 0.383\nPt 0.750 0.213 0.883\nPt 0.750 0.713 0.617\nPt 0.250 0.787 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Si4Mo3.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.11), 25.9\u00b0(0.12), 27.5\u00b0(0.2), 29.3\u00b0(0.35), 29.8\u00b0(0.27), 30.4\u00b0(0.36), 30.8\u00b0(0.15), 34.4\u00b0(0.37), 34.8\u00b0(0.38), 37.2\u00b0(1.0), 37.5\u00b0(0.95), 38.0\u00b0(0.3), 41.6\u00b0(0.56), 42.1\u00b0(0.62), 57.1\u00b0(0.15), 60.4\u00b0(0.17), 61.2\u00b0(0.18), 64.0\u00b0(0.17), 64.5\u00b0(0.29), 78.5\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-159275", "output": "6.93 6.87 6.77\n70 90 90\nDy 0.170 0.810 0.061\nDy 0.670 0.190 0.439\nDy 0.830 0.190 0.939\nDy 0.330 0.810 0.561\nSi 0.868 0.505 0.129\nSi 0.368 0.495 0.371\nSi 0.545 0.910 0.867\nSi 0.045 0.090 0.633\nSi 0.455 0.090 0.133\nSi 0.955 0.910 0.367\nSi 0.132 0.495 0.871\nSi 0.632 0.505 0.629\nMo 0.162 0.250 0.251\nMo 0.662 0.750 0.249\nMo 0.500 0.500 -0.000\nMo 0.000 0.500 0.500\nMo 0.838 0.750 0.749\nMo 0.338 0.250 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrCl2.\nThe XRD pattern shows main peaks at: 12.8\u00b0(0.75), 13.6\u00b0(0.34), 21.7\u00b0(0.16), 23.7\u00b0(0.14), 27.5\u00b0(0.13), 29.2\u00b0(0.14), 35.3\u00b0(1.0), 36.6\u00b0(0.11), 38.0\u00b0(0.09), 40.5\u00b0(0.11), 41.8\u00b0(0.11), 43.8\u00b0(0.1), 50.7\u00b0(0.56), 63.2\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55005", "output": "8.05 8.05 8.05\n107 107 107\nZr 0.036 0.106 0.306\nZr 0.694 0.964 0.894\nZr 0.306 0.036 0.106\nZr 0.106 0.306 0.036\nZr 0.894 0.694 0.964\nZr 0.964 0.894 0.694\nCl 0.380 0.151 0.460\nCl 0.620 0.849 0.540\nCl 0.540 0.620 0.849\nCl 0.151 0.460 0.380\nCl 0.313 0.921 0.771\nCl 0.771 0.313 0.921\nCl 0.921 0.771 0.313\nCl 0.849 0.540 0.620\nCl 0.229 0.687 0.079\nCl 0.460 0.380 0.151\nCl 0.079 0.229 0.687\nCl 0.687 0.079 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAgF6.\nThe XRD pattern shows main peaks at: 24.3\u00b0(1.0), 29.1\u00b0(0.51), 31.0\u00b0(0.1), 38.3\u00b0(0.26), 42.8\u00b0(0.13), 45.9\u00b0(0.74), 49.9\u00b0(0.19), 54.4\u00b0(0.13), 58.8\u00b0(0.15), 64.6\u00b0(0.1), 66.1\u00b0(0.21), 78.4\u00b0(0.07), 80.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-187984", "output": "4.83 4.82 4.82\n98 98 98\nSr 0.500 0.500 0.500\nAg 0.000 -0.000 -0.000\nF 0.693 0.693 0.054\nF 0.693 0.054 0.693\nF 0.307 0.946 0.307\nF 0.307 0.307 0.946\nF 0.946 0.307 0.307\nF 0.054 0.693 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeFe.\nThe XRD pattern shows main peaks at: 8.9\u00b0(1.0), 27.0\u00b0(0.54), 27.5\u00b0(0.18), 29.0\u00b0(1.0), 33.0\u00b0(0.42), 36.3\u00b0(0.17), 38.9\u00b0(0.41), 39.3\u00b0(0.53), 40.4\u00b0(0.1), 46.1\u00b0(0.14), 48.3\u00b0(0.34), 54.6\u00b0(0.18), 56.8\u00b0(0.16), 64.0\u00b0(0.15), 65.0\u00b0(0.14), 67.3\u00b0(0.09), 69.3\u00b0(0.09), 71.0\u00b0(0.11), 76.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71416", "output": "3.24 3.24 9.91\n90 90 90\nK 0.000 0.000 0.915\nK 0.500 0.500 0.335\nBe 0.000 0.000 0.611\nFe 0.500 0.500 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPrS2.\nThe XRD pattern shows main peaks at: 16.0\u00b0(1.0), 21.8\u00b0(0.9), 27.2\u00b0(0.37), 31.1\u00b0(0.99), 32.3\u00b0(0.45), 35.1\u00b0(0.55), 39.3\u00b0(0.42), 44.5\u00b0(0.34), 45.4\u00b0(0.65), 47.6\u00b0(0.25), 50.1\u00b0(0.21), 53.0\u00b0(0.13), 56.1\u00b0(0.34), 59.4\u00b0(0.12), 60.9\u00b0(0.24), 64.8\u00b0(0.11), 73.6\u00b0(0.16), 74.3\u00b0(0.15), 76.2\u00b0(0.14), 82.7\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102719", "output": "4.07 4.07 5.55\n90 90 90\nLi 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nS 0.000 0.000 0.500\nS 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCo3.\nThe XRD pattern shows main peaks at: 44.7\u00b0(1.0), 52.1\u00b0(0.46), 76.8\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36654", "output": "3.51 3.51 3.51\n90 90 90\nV 0.000 0.000 0.000\nCo 0.500 0.500 0.000\nCo 0.500 0.000 0.500\nCo 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuB2Os.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.12), 28.2\u00b0(0.28), 32.2\u00b0(0.2), 34.1\u00b0(0.62), 35.3\u00b0(0.21), 36.6\u00b0(0.78), 38.1\u00b0(1.0), 44.9\u00b0(0.21), 45.8\u00b0(0.16), 47.7\u00b0(0.15), 49.1\u00b0(0.27), 61.2\u00b0(0.09), 62.7\u00b0(0.15), 63.7\u00b0(0.25), 65.4\u00b0(0.18), 68.5\u00b0(0.08), 71.9\u00b0(0.11), 75.9\u00b0(0.25), 76.3\u00b0(0.09), 84.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-142210", "output": "5.25 5.82 6.32\n90 90 90\nLu 0.250 0.010 0.334\nLu 0.250 0.510 0.166\nLu 0.750 0.990 0.666\nLu 0.750 0.490 0.834\nB 0.083 0.360 0.535\nB 0.417 0.860 0.965\nB 0.583 0.640 0.465\nB 0.917 0.140 0.035\nB 0.917 0.640 0.465\nB 0.583 0.140 0.035\nB 0.417 0.360 0.535\nB 0.083 0.860 0.965\nOs 0.250 0.179 0.819\nOs 0.250 0.679 0.681\nOs 0.750 0.821 0.181\nOs 0.750 0.321 0.319"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScRh3C.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.14), 30.9\u00b0(0.05), 38.1\u00b0(1.0), 44.3\u00b0(0.51), 49.8\u00b0(0.06), 64.4\u00b0(0.34), 77.3\u00b0(0.36), 81.5\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16321", "output": "4.09 4.09 4.09\n90 90 90\nSc 0.000 0.000 0.000\nRh 0.000 0.500 0.500\nRh 0.500 0.000 0.500\nRh 0.500 0.500 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3V2Ga2Co.\nThe XRD pattern shows main peaks at: 44.5\u00b0(1.0), 64.7\u00b0(0.15), 81.9\u00b0(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-102713", "output": "4.07 4.07 7.06\n73 90 120\nMn 0.500 0.001 0.499\nMn 0.249 0.498 0.252\nMn 0.750 0.500 0.750\nV 0.874 0.747 0.379\nV 0.377 0.754 0.869\nGa 0.626 0.252 0.122\nGa 0.124 0.248 0.628\nCo 1.000 1.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVSiO4.\nThe XRD pattern shows main peaks at: 18.7\u00b0(0.81), 19.3\u00b0(1.0), 21.2\u00b0(0.05), 36.0\u00b0(0.22), 36.8\u00b0(0.41), 37.7\u00b0(0.14), 43.1\u00b0(0.38), 45.5\u00b0(0.7), 48.2\u00b0(0.12), 50.9\u00b0(0.05), 57.2\u00b0(0.09), 59.6\u00b0(0.1), 60.8\u00b0(0.11), 64.5\u00b0(0.46), 68.1\u00b0(0.14), 80.9\u00b0(0.07), 84.1\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47552", "output": "5.51 5.79 5.79\n59 61 61\nLi 0.006 0.994 0.994\nLi 0.244 0.256 0.256\nV 0.625 0.625 0.125\nV 0.625 0.125 0.625\nSi 0.625 0.625 0.625\nSi 0.125 0.625 0.625\nO 0.831 0.411 0.411\nO 0.346 0.411 0.411\nO 0.380 0.831 0.409\nO 0.870 0.841 0.419\nO 0.870 0.419 0.841\nO 0.380 0.409 0.831\nO 0.419 0.839 0.839\nO 0.904 0.839 0.839"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZn2Si2.\nThe XRD pattern shows main peaks at: 16.9\u00b0(0.94), 23.4\u00b0(0.18), 31.1\u00b0(0.17), 34.3\u00b0(0.09), 35.6\u00b0(1.0), 44.5\u00b0(0.44), 46.9\u00b0(0.65), 47.9\u00b0(0.25), 48.9\u00b0(0.05), 52.4\u00b0(0.09), 57.3\u00b0(0.08), 62.2\u00b0(0.1), 64.8\u00b0(0.12), 67.5\u00b0(0.09), 71.2\u00b0(0.12), 76.1\u00b0(0.19), 83.7\u00b0(0.23), 87.9\u00b0(0.08), 88.9\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155785", "output": "5.98 5.98 5.98\n140 140 57\nLi 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.250 0.750 0.500\nSi 0.390 0.390 -0.000\nSi 0.610 0.610 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgSCl.\nThe XRD pattern shows main peaks at: 21.4\u00b0(0.77), 28.5\u00b0(0.77), 35.9\u00b0(0.44), 37.6\u00b0(1.0), 43.7\u00b0(0.12), 47.8\u00b0(1.0), 53.0\u00b0(0.13), 58.9\u00b0(0.18), 63.5\u00b0(0.05), 66.7\u00b0(0.14), 67.8\u00b0(0.17), 72.0\u00b0(0.25), 75.1\u00b0(0.24), 80.2\u00b0(0.1), 87.2\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-135905", "output": "4.79 4.79 3.13\n90 90 120\nAg 0.000 0.000 0.000\nS 0.667 0.333 0.000\nCl 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgTe2.\nThe XRD pattern shows main peaks at: 23.7\u00b0(1.0), 39.2\u00b0(0.59), 46.1\u00b0(0.34), 56.3\u00b0(0.09), 62.2\u00b0(0.14), 70.8\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8532", "output": "6.53 6.53 7.95\n114 114 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nAg 0.000 0.000 0.000\nAg 0.250 0.750 0.500\nTe 0.368 0.375 0.250\nTe 0.125 0.632 0.750\nTe 0.625 0.118 0.750\nTe 0.882 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3AlC.\nThe XRD pattern shows main peaks at: 17.3\u00b0(0.23), 24.5\u00b0(0.14), 30.1\u00b0(1.0), 34.9\u00b0(0.56), 39.2\u00b0(0.12), 43.1\u00b0(0.06), 50.2\u00b0(0.39), 53.5\u00b0(0.06), 59.7\u00b0(0.46), 62.6\u00b0(0.13), 73.8\u00b0(0.06), 81.7\u00b0(0.19), 84.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15856", "output": "5.14 5.14 5.14\n90 90 90\nPr 0.000 0.500 0.500\nPr 0.500 0.000 0.500\nPr 0.500 0.500 0.000\nAl 0.000 0.000 0.000\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4FeAs4Ru3O4.\nThe XRD pattern shows main peaks at: 10.5\u00b0(0.06), 24.1\u00b0(0.09), 30.4\u00b0(1.0), 32.7\u00b0(0.27), 37.7\u00b0(0.35), 44.2\u00b0(0.43), 54.6\u00b0(0.4), 64.2\u00b0(0.13), 72.7\u00b0(0.08), 74.0\u00b0(0.05), 76.9\u00b0(0.08), 89.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-143808", "output": "4.10 4.10 16.84\n90 90 90\nPr 0.500 0.000 0.178\nPr 0.500 0.000 0.681\nPr 0.000 0.500 0.822\nPr 0.000 0.500 0.319\nFe 0.500 0.500 0.000\nAs 0.500 0.000 0.925\nAs 0.500 0.000 0.421\nAs 0.000 0.500 0.075\nAs 0.000 0.500 0.579\nRu 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nRu 0.000 0.000 0.500\nO 0.500 0.500 0.751\nO 0.500 0.500 0.249\nO 0.000 0.000 0.752\nO 0.000 0.000 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrGaN2.\nThe XRD pattern shows main peaks at: 31.8\u00b0(0.46), 32.3\u00b0(0.25), 34.9\u00b0(0.5), 36.4\u00b0(1.0), 36.8\u00b0(0.44), 47.9\u00b0(0.2), 56.4\u00b0(0.14), 57.3\u00b0(0.3), 63.5\u00b0(0.3), 68.0\u00b0(0.13), 68.8\u00b0(0.24), 69.2\u00b0(0.13), 70.3\u00b0(0.07), 77.3\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122497", "output": "5.54 6.53 5.15\n90 90 90\nCr 0.578 0.875 0.999\nCr 0.422 0.125 0.499\nCr 0.922 0.375 0.499\nCr 0.078 0.625 0.999\nGa 0.582 0.375 0.004\nGa 0.418 0.625 0.504\nGa 0.918 0.875 0.504\nGa 0.082 0.125 0.004\nN 0.584 0.376 0.388\nN 0.416 0.624 0.888\nN 0.916 0.876 0.888\nN 0.084 0.124 0.388\nN 0.583 0.873 0.379\nN 0.417 0.127 0.879\nN 0.917 0.373 0.879\nN 0.083 0.627 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnF2.\nThe XRD pattern shows main peaks at: 23.1\u00b0(1.0), 30.2\u00b0(0.95), 38.4\u00b0(0.61), 47.2\u00b0(0.24), 47.4\u00b0(0.23), 53.3\u00b0(0.15), 57.3\u00b0(0.26), 62.5\u00b0(0.19), 67.9\u00b0(0.1), 69.1\u00b0(0.12), 77.3\u00b0(0.17), 82.2\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-118739", "output": "3.85 2.96 3.83\n90 90 90\nMn 0.633 0.000 -0.033\nF -0.367 0.000 -0.533\nF 0.133 0.000 0.967"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2ZnCl4.\nThe XRD pattern shows main peaks at: 11.1\u00b0(0.38), 22.4\u00b0(0.05), 24.5\u00b0(0.77), 25.3\u00b0(1.0), 27.7\u00b0(0.05), 33.5\u00b0(0.24), 34.0\u00b0(0.77), 36.1\u00b0(0.96), 42.7\u00b0(0.21), 44.1\u00b0(0.36), 45.7\u00b0(0.11), 50.3\u00b0(0.44), 51.9\u00b0(0.28), 58.6\u00b0(0.17), 59.5\u00b0(0.18), 63.5\u00b0(0.34), 76.5\u00b0(0.09), 86.4\u00b0(0.09), 87.7\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152896", "output": "8.69 8.69 7.04\n90 89 132\nRb 0.255 0.537 0.250\nRb 0.037 0.755 0.750\nRb 0.537 0.255 0.250\nRb 0.755 0.037 0.750\nZn 0.896 0.896 0.250\nZn 0.396 0.396 0.750\nCl 0.741 0.051 0.250\nCl 0.551 0.241 0.750\nCl 0.051 0.741 0.250\nCl 0.241 0.551 0.750\nCl 0.646 0.646 -0.000\nCl 0.146 0.146 0.000\nCl 0.146 0.146 0.500\nCl 0.646 0.646 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiHg2.\nThe XRD pattern shows main peaks at: 16.2\u00b0(0.14), 21.8\u00b0(0.16), 23.1\u00b0(0.25), 27.3\u00b0(0.09), 31.9\u00b0(1.0), 32.8\u00b0(0.47), 39.8\u00b0(0.13), 44.4\u00b0(0.1), 47.1\u00b0(0.18), 50.6\u00b0(0.07), 52.5\u00b0(0.06), 53.1\u00b0(0.06), 56.3\u00b0(0.2), 58.0\u00b0(0.36), 66.8\u00b0(0.12), 68.8\u00b0(0.06), 73.9\u00b0(0.09), 77.9\u00b0(0.08), 78.4\u00b0(0.08), 85.7\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69263", "output": "5.46 5.46 4.08\n90 90 90\nBa 0.000 0.000 0.500\nLi 0.500 0.500 0.500\nHg 0.500 0.000 0.000\nHg 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrPd.\nThe XRD pattern shows main peaks at: 33.0\u00b0(0.25), 38.9\u00b0(1.0), 40.8\u00b0(0.18), 53.5\u00b0(0.12), 58.9\u00b0(0.18), 72.9\u00b0(0.15), 74.1\u00b0(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-123423", "output": "3.14 3.14 4.42\n90 90 120\nZr 0.333 0.667 0.750\nPd 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbZnO3.\nThe XRD pattern shows main peaks at: 30.6\u00b0(1.0), 37.8\u00b0(0.08), 43.9\u00b0(0.42), 54.5\u00b0(0.42), 63.8\u00b0(0.25), 72.4\u00b0(0.17), 80.7\u00b0(0.08), 88.7\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38278", "output": "4.13 4.13 4.13\n90 90 90\nRb 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbF3.\nThe XRD pattern shows main peaks at: 19.3\u00b0(1.0), 29.1\u00b0(0.76), 34.4\u00b0(0.39), 35.9\u00b0(0.4), 39.1\u00b0(0.18), 39.4\u00b0(0.38), 43.7\u00b0(0.28), 44.2\u00b0(0.26), 47.0\u00b0(0.13), 48.3\u00b0(0.4), 49.3\u00b0(0.09), 50.6\u00b0(0.34), 56.7\u00b0(0.13), 60.3\u00b0(0.23), 63.0\u00b0(0.11), 64.9\u00b0(0.08), 66.9\u00b0(0.09), 69.6\u00b0(0.08), 77.9\u00b0(0.09), 79.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127615", "output": "3.09 3.09 4.62\n87 87 95\nYb 0.750 0.750 0.625\nF 0.222 0.222 0.846\nF 0.750 0.750 0.125\nF 0.278 0.278 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaB2Ru3.\nThe XRD pattern shows main peaks at: 29.4\u00b0(0.08), 34.8\u00b0(0.74), 37.0\u00b0(1.0), 43.9\u00b0(0.43), 48.0\u00b0(0.16), 58.8\u00b0(0.32), 60.9\u00b0(0.09), 65.3\u00b0(0.13), 66.8\u00b0(0.2), 73.5\u00b0(0.29), 77.6\u00b0(0.13), 78.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189762", "output": "5.60 5.60 3.04\n90 90 120\nLa 0.000 -0.000 -0.000\nB 0.667 0.333 0.000\nB 0.333 0.667 -0.000\nRu 0.500 0.000 0.500\nRu -0.000 0.500 0.500\nRu 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be4MoOs.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 28.8\u00b0(0.11), 41.1\u00b0(0.81), 48.7\u00b0(0.66), 59.6\u00b0(0.13), 75.0\u00b0(0.31), 80.4\u00b0(0.05), 89.3\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-188602", "output": "4.39 4.39 4.39\n59 59 60\nBe 0.624 0.129 0.624\nBe 0.129 0.624 0.624\nBe 0.624 0.624 0.624\nBe 0.624 0.624 0.129\nMo 0.250 0.250 0.250\nOs -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5CoNi4O10.\nThe XRD pattern shows main peaks at: 19.0\u00b0(1.0), 36.2\u00b0(0.16), 36.8\u00b0(0.28), 38.4\u00b0(0.12), 44.0\u00b0(0.24), 44.9\u00b0(0.47), 48.9\u00b0(0.1), 59.6\u00b0(0.1), 65.0\u00b0(0.13), 82.3\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-147333", "output": "11.89 11.89 4.98\n87 87 13\nLi 0.100 0.100 0.298\nLi 0.500 0.500 0.500\nLi 0.900 0.900 0.702\nLi 0.300 0.300 0.902\nLi 0.700 0.700 0.098\nCo 0.000 0.000 0.000\nNi 0.199 0.199 0.595\nNi 0.600 0.600 0.801\nNi 0.400 0.400 0.199\nNi 0.801 0.801 0.405\nO 0.748 0.748 0.727\nO 0.653 0.653 0.458\nO 0.050 0.050 0.685\nO 0.455 0.455 0.863\nO 0.852 0.852 0.080\nO 0.252 0.252 0.273\nO 0.545 0.545 0.137\nO 0.950 0.950 0.315\nO 0.347 0.347 0.542\nO 0.148 0.148 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRu3.\nThe XRD pattern shows main peaks at: 28.2\u00b0(0.09), 38.1\u00b0(0.26), 42.4\u00b0(0.24), 43.8\u00b0(1.0), 58.3\u00b0(0.14), 68.9\u00b0(0.15), 78.6\u00b0(0.17), 84.3\u00b0(0.19), 85.3\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39559", "output": "5.45 5.45 4.26\n90 90 120\nV 0.667 0.333 0.750\nV 0.333 0.667 0.250\nRu 0.831 0.169 0.250\nRu 0.831 0.661 0.250\nRu 0.339 0.169 0.250\nRu 0.169 0.831 0.750\nRu 0.169 0.339 0.750\nRu 0.661 0.831 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaCl.\nThe XRD pattern shows main peaks at: 17.0\u00b0(0.29), 22.5\u00b0(0.27), 23.1\u00b0(1.0), 28.2\u00b0(0.8), 32.8\u00b0(0.36), 34.3\u00b0(0.36), 36.4\u00b0(0.15), 36.8\u00b0(0.51), 43.0\u00b0(0.12), 43.8\u00b0(0.3), 45.0\u00b0(0.35), 45.9\u00b0(0.11), 47.2\u00b0(0.12), 49.4\u00b0(0.15), 52.2\u00b0(0.13), 54.8\u00b0(0.12), 55.9\u00b0(0.13), 57.9\u00b0(0.18), 63.6\u00b0(0.1), 78.7\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-138111", "output": "5.56 4.21 3.17\n90 90 110\nBe 0.014 -0.065 0.000\nGa -0.156 0.355 0.000\nCl 0.372 -0.018 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaZn2.\nThe XRD pattern shows main peaks at: 19.8\u00b0(0.17), 32.6\u00b0(1.0), 38.4\u00b0(0.1), 46.8\u00b0(0.16), 58.1\u00b0(0.32), 68.3\u00b0(0.1), 77.7\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156887", "output": "5.50 5.50 5.50\n59 59 59\nBa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGaCu2.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.23), 25.4\u00b0(0.08), 34.5\u00b0(0.07), 35.4\u00b0(0.19), 43.4\u00b0(1.0), 49.7\u00b0(0.34), 52.1\u00b0(0.15), 62.4\u00b0(0.06), 72.9\u00b0(0.1), 74.9\u00b0(0.18), 88.8\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72214", "output": "3.67 3.67 3.51\n90 90 90\nBe 0.000 0.000 0.500\nGa 0.500 0.500 0.500\nCu 0.500 0.000 0.000\nCu 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH2F4.\nThe XRD pattern shows main peaks at: 20.0\u00b0(0.64), 24.4\u00b0(0.89), 31.4\u00b0(0.4), 34.1\u00b0(0.12), 36.4\u00b0(0.2), 40.5\u00b0(1.0), 47.0\u00b0(0.21), 48.5\u00b0(0.45), 50.0\u00b0(0.14), 50.5\u00b0(0.37), 51.0\u00b0(0.31), 51.7\u00b0(0.16), 53.9\u00b0(0.28), 57.1\u00b0(0.12), 64.4\u00b0(0.11), 65.5\u00b0(0.08), 67.4\u00b0(0.07), 71.8\u00b0(0.08), 74.2\u00b0(0.07), 77.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152723", "output": "7.30 5.96 5.79\n76 52 50\nCa 0.125 0.125 0.125\nCa 0.875 0.875 0.875\nH 0.255 0.255 0.495\nH 0.495 0.495 0.255\nH 0.745 0.745 0.505\nH 0.505 0.505 0.745\nF 0.165 0.349 0.725\nF 0.349 0.165 0.262\nF 0.725 0.262 0.165\nF 0.262 0.725 0.349\nF 0.835 0.651 0.275\nF 0.651 0.835 0.738\nF 0.275 0.738 0.835\nF 0.738 0.275 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAgF4.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.81), 19.0\u00b0(0.81), 24.4\u00b0(0.43), 25.6\u00b0(1.0), 27.6\u00b0(0.76), 29.1\u00b0(0.68), 30.0\u00b0(0.33), 32.4\u00b0(0.42), 33.2\u00b0(0.61), 38.0\u00b0(0.28), 38.6\u00b0(0.22), 44.4\u00b0(0.28), 45.2\u00b0(0.3), 46.4\u00b0(0.17), 49.2\u00b0(0.26), 50.1\u00b0(0.28), 51.2\u00b0(0.27), 51.6\u00b0(0.19), 52.0\u00b0(0.16), 63.4\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134145", "output": "3.68 4.85 4.69\n85 85 83\nNa 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.937 0.270 0.364\nF 0.526 0.751 0.156\nF 0.474 0.249 0.844\nF 0.063 0.730 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaHO.\nThe XRD pattern shows main peaks at: 20.9\u00b0(1.0), 31.6\u00b0(0.6), 32.3\u00b0(0.5), 38.2\u00b0(0.47), 38.8\u00b0(0.45), 42.6\u00b0(0.26), 45.8\u00b0(0.41), 50.8\u00b0(0.4), 54.0\u00b0(0.26), 54.4\u00b0(0.23), 64.3\u00b0(0.29), 66.0\u00b0(0.11), 70.1\u00b0(0.09), 71.5\u00b0(0.08), 75.4\u00b0(0.16), 76.4\u00b0(0.08), 79.3\u00b0(0.12), 80.3\u00b0(0.12), 81.8\u00b0(0.08), 84.1\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-139100", "output": "2.78 5.07 2.83\n90 90 56\nTa -0.156 0.407 0.000\nH -0.038 -0.093 0.000\nO 0.321 -0.093 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnC2O6.\nThe XRD pattern shows main peaks at: 17.9\u00b0(1.0), 23.0\u00b0(0.88), 32.9\u00b0(0.84), 36.3\u00b0(0.06), 43.2\u00b0(0.54), 47.0\u00b0(0.11), 48.5\u00b0(0.12), 54.3\u00b0(0.26), 55.3\u00b0(0.12), 61.6\u00b0(0.14), 70.0\u00b0(0.1), 70.6\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30306", "output": "4.62 5.63 4.62\n65 120 114\nMn 0.500 0.500 0.500\nC 0.237 0.712 0.763\nC 0.763 0.288 0.237\nO 0.059 0.285 0.278\nO 0.495 0.715 0.059\nO 0.278 0.715 0.505\nO 0.722 0.285 0.495\nO 0.505 0.285 0.941\nO 0.941 0.715 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrSc2.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.22), 28.6\u00b0(0.1), 34.2\u00b0(1.0), 39.7\u00b0(0.32), 43.5\u00b0(0.06), 57.3\u00b0(0.23), 68.6\u00b0(0.24), 72.0\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189609", "output": "7.21 7.21 7.21\n154 154 36\nSc 0.994 0.994 -0.000\nSc 0.673 0.673 0.000\nZr 0.333 0.333 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBe4Mo.\nThe XRD pattern shows main peaks at: 24.1\u00b0(1.0), 27.9\u00b0(0.09), 39.8\u00b0(0.91), 47.1\u00b0(0.61), 57.6\u00b0(0.12), 72.3\u00b0(0.29), 85.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-189775", "output": "4.53 4.53 4.53\n60 59 60\nBe 0.127 0.624 0.624\nBe 0.624 0.624 0.624\nBe 0.624 0.127 0.624\nBe 0.624 0.624 0.127\nMo 0.250 0.250 0.250\nTa -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfMo.\nThe XRD pattern shows main peaks at: 26.9\u00b0(0.1), 38.4\u00b0(1.0), 55.4\u00b0(0.15), 69.5\u00b0(0.33), 82.3\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-127480", "output": "3.31 3.31 3.31\n90 90 90\nHf 0.000 0.000 0.000\nMo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr2HRu.\nThe XRD pattern shows main peaks at: 13.9\u00b0(0.51), 28.0\u00b0(0.06), 39.4\u00b0(0.4), 40.3\u00b0(0.34), 42.5\u00b0(0.52), 43.6\u00b0(1.0), 46.0\u00b0(0.87), 51.9\u00b0(0.2), 55.3\u00b0(0.12), 63.1\u00b0(0.1), 70.8\u00b0(0.31), 76.8\u00b0(0.16), 81.9\u00b0(0.16), 86.2\u00b0(0.35), 87.0\u00b0(0.12), 88.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-194907", "output": "2.66 2.66 6.57\n78 78 60\nCr 0.058 0.058 0.827\nCr 0.275 0.275 0.176\nH 0.669 0.669 0.994\nRu 0.499 0.499 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CrFe.\nThe XRD pattern shows main peaks at: 44.5\u00b0(1.0), 64.8\u00b0(0.15), 82.0\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79946", "output": "4.07 4.07 4.07\n59 59 59\nV 0.500 0.500 0.500\nV 1.000 1.000 0.000\nCr 0.250 0.250 0.250\nFe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAl2Zn2.\nThe XRD pattern shows main peaks at: 16.3\u00b0(0.33), 30.1\u00b0(0.69), 32.6\u00b0(1.0), 34.4\u00b0(0.91), 43.0\u00b0(0.52), 47.0\u00b0(0.58), 55.0\u00b0(0.42), 62.5\u00b0(0.18), 65.6\u00b0(0.39), 69.1\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15181", "output": "4.20 4.20 6.20\n109 109 90\nCe 0.000 0.000 0.000\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500\nZn 0.612 0.612 0.223\nZn 0.388 0.388 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeAs2.\nThe XRD pattern shows main peaks at: 22.0\u00b0(0.16), 24.0\u00b0(0.17), 25.0\u00b0(0.12), 27.1\u00b0(0.19), 30.0\u00b0(0.43), 33.7\u00b0(0.96), 35.0\u00b0(0.24), 35.4\u00b0(0.19), 36.6\u00b0(0.1), 37.7\u00b0(1.0), 42.3\u00b0(0.25), 45.4\u00b0(0.37), 47.3\u00b0(0.19), 55.3\u00b0(0.14), 58.4\u00b0(0.13), 63.7\u00b0(0.14), 67.6\u00b0(0.13), 73.1\u00b0(0.19), 76.3\u00b0(0.08), 78.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152564", "output": "7.12 4.00 9.83\n89 90 90\nCe 0.697 0.250 0.853\nCe 0.197 0.250 0.647\nCe 0.303 0.750 0.147\nCe 0.803 0.750 0.353\nAs 0.387 0.750 0.831\nAs 0.887 0.750 0.669\nAs 0.613 0.250 0.169\nAs 0.113 0.250 0.331\nAs 0.607 0.250 0.547\nAs 0.107 0.250 0.953\nAs 0.393 0.750 0.453\nAs 0.893 0.750 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2Ba3TeO5.\nThe XRD pattern shows main peaks at: 7.1\u00b0(0.08), 28.9\u00b0(0.49), 29.7\u00b0(1.0), 41.3\u00b0(0.26), 51.6\u00b0(0.43), 59.8\u00b0(0.09), 67.7\u00b0(0.1), 68.1\u00b0(0.09), 82.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-121954", "output": "4.38 4.38 12.46\n90 90 90\nYb 0.500 0.500 0.828\nYb 0.500 0.500 0.172\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.679\nBa 0.000 0.000 0.321\nTe 0.500 0.500 0.500\nO 0.500 0.000 0.797\nO 0.000 0.500 0.797\nO 0.500 0.000 0.203\nO 0.000 0.500 0.203\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2HgPd.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.2), 29.1\u00b0(0.57), 30.7\u00b0(1.0), 36.5\u00b0(0.12), 42.8\u00b0(0.95), 43.9\u00b0(0.4), 49.5\u00b0(0.05), 53.6\u00b0(0.4), 58.4\u00b0(0.07), 60.3\u00b0(0.09), 63.9\u00b0(0.15), 69.2\u00b0(0.18), 71.7\u00b0(0.18), 72.5\u00b0(0.16), 77.5\u00b0(0.16), 80.0\u00b0(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67673", "output": "4.12 4.12 3.07\n90 90 90\nBe 0.000 0.000 0.000\nBe 0.500 0.500 0.000\nHg 0.500 -0.000 0.500\nPd -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSb2F12.\nThe XRD pattern shows main peaks at: 10.0\u00b0(0.2), 20.0\u00b0(0.17), 21.6\u00b0(0.8), 23.5\u00b0(1.0), 23.8\u00b0(0.81), 24.2\u00b0(0.51), 24.7\u00b0(0.26), 26.1\u00b0(0.71), 28.6\u00b0(0.61), 30.2\u00b0(0.23), 31.8\u00b0(0.21), 37.6\u00b0(0.23), 38.8\u00b0(0.15), 41.2\u00b0(0.21), 42.8\u00b0(0.18), 44.5\u00b0(0.41), 44.8\u00b0(0.44), 45.3\u00b0(0.31), 46.2\u00b0(0.43), 50.6\u00b0(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167500", "output": "6.30 4.88 10.00\n78 116 129\nBa 0.222 0.411 0.135\nSb 0.901 0.502 0.419\nSb 0.543 0.320 0.851\nF 0.590 0.100 0.040\nF 0.854 0.723 0.230\nF 0.496 0.076 0.287\nF 0.066 0.357 0.355\nF 0.676 0.623 0.434\nF 0.287 0.945 0.516\nF 0.908 0.254 0.588\nF 0.536 0.568 0.681\nF 0.157 -0.123 0.754\nF 0.769 0.200 0.835\nF 0.948 0.747 -0.017\nF 0.379 0.466 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCrO2.\nThe XRD pattern shows main peaks at: 16.8\u00b0(0.52), 34.1\u00b0(0.14), 34.9\u00b0(0.1), 36.3\u00b0(0.29), 41.5\u00b0(1.0), 53.8\u00b0(0.09), 58.7\u00b0(0.27), 61.7\u00b0(0.26), 69.6\u00b0(0.07), 77.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119312", "output": "5.21 5.54 6.02\n105 90 80\nNa 0.500 0.000 0.750\nNa 0.500 0.000 0.250\nNa 0.000 0.000 0.500\nNa 1.000 1.000 1.000\nCr 0.750 0.500 0.875\nCr 0.250 0.500 0.625\nCr 0.750 0.500 0.375\nCr 0.250 0.500 0.125\nO 0.116 0.302 0.826\nO 0.116 0.302 0.326\nO 0.616 0.302 0.576\nO 0.616 0.302 0.076\nO 0.384 0.698 0.924\nO 0.384 0.698 0.424\nO 0.884 0.698 0.674\nO 0.884 0.698 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmVSb3.\nThe XRD pattern shows main peaks at: 21.5\u00b0(0.1), 24.6\u00b0(0.1), 27.4\u00b0(0.12), 29.1\u00b0(0.27), 29.7\u00b0(0.15), 30.5\u00b0(0.14), 31.5\u00b0(0.64), 32.8\u00b0(0.49), 34.4\u00b0(1.0), 35.2\u00b0(0.19), 36.3\u00b0(0.22), 41.4\u00b0(0.52), 47.9\u00b0(0.11), 50.4\u00b0(0.1), 55.0\u00b0(0.13), 55.8\u00b0(0.21), 58.5\u00b0(0.1), 61.6\u00b0(0.12), 68.7\u00b0(0.2), 70.9\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133329", "output": "6.02 6.31 13.01\n90 90 90\nSm 0.250 0.504 0.311\nSm 0.750 0.496 0.689\nSm 0.250 0.004 0.689\nSm 0.750 0.996 0.311\nV 0.000 0.750 0.904\nV 0.000 0.250 0.096\nV 0.500 0.250 0.096\nV 0.500 0.750 0.904\nSb 0.750 0.999 0.776\nSb 0.250 0.001 0.224\nSb 0.750 0.897 0.066\nSb 0.250 0.103 0.934\nSb 0.750 0.397 0.934\nSb 0.000 0.250 0.498\nSb 0.500 0.750 0.502\nSb 0.500 0.250 0.498\nSb 0.250 0.501 0.776\nSb 0.000 0.750 0.502\nSb 0.250 0.603 0.066\nSb 0.750 0.499 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbK2NaCl6.\nThe XRD pattern shows main peaks at: 14.5\u00b0(0.78), 16.8\u00b0(0.77), 23.8\u00b0(0.72), 28.0\u00b0(0.47), 34.0\u00b0(1.0), 38.1\u00b0(0.06), 41.9\u00b0(0.17), 48.8\u00b0(0.66), 60.8\u00b0(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-168332", "output": "7.46 7.46 7.46\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nTb -0.000 0.000 0.000\nCl 0.248 0.752 0.248\nCl 0.752 0.752 0.248\nCl 0.752 0.248 0.752\nCl 0.752 0.248 0.248\nCl 0.248 0.752 0.752\nCl 0.248 0.248 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuCl3.\nThe XRD pattern shows main peaks at: 15.0\u00b0(0.86), 16.1\u00b0(0.18), 18.3\u00b0(0.1), 22.1\u00b0(1.0), 23.0\u00b0(0.57), 27.8\u00b0(0.12), 28.6\u00b0(0.11), 30.1\u00b0(0.41), 32.3\u00b0(0.12), 33.1\u00b0(0.17), 34.1\u00b0(0.1), 36.0\u00b0(0.24), 36.6\u00b0(0.1), 39.2\u00b0(0.24), 41.6\u00b0(0.14), 42.6\u00b0(0.14), 43.3\u00b0(0.19), 45.0\u00b0(0.11), 46.9\u00b0(0.09), 57.5\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4252", "output": "6.45 11.01 6.46\n90 113 90\nAu 0.261 0.588 0.961\nAu 0.239 0.088 0.039\nAu 0.739 0.412 0.039\nAu 0.761 0.912 0.961\nCl 0.105 0.660 0.198\nCl 0.395 0.160 0.802\nCl 0.895 0.340 0.802\nCl 0.605 0.840 0.198\nCl 0.939 0.993 0.733\nCl 0.561 0.493 0.267\nCl 0.061 0.007 0.267\nCl 0.439 0.507 0.733\nCl 0.476 0.827 0.658\nCl 0.024 0.327 0.342\nCl 0.524 0.173 0.342\nCl -0.024 0.673 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V3Cd.\nThe XRD pattern shows main peaks at: 25.5\u00b0(0.34), 36.4\u00b0(0.46), 40.9\u00b0(0.49), 45.0\u00b0(1.0), 59.2\u00b0(0.07), 68.6\u00b0(0.09), 71.6\u00b0(0.43), 77.4\u00b0(0.11), 88.7\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149880", "output": "4.93 4.93 4.93\n90 90 90\nV 0.250 0.000 0.500\nV 0.750 0.000 0.500\nV 0.500 0.250 0.000\nV 0.500 0.750 0.000\nV 0.000 0.500 0.250\nV 0.000 0.500 0.750\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S.\nThe XRD pattern shows main peaks at: 34.5\u00b0(1.0), 49.6\u00b0(0.61), 61.8\u00b0(0.21), 72.7\u00b0(0.09), 83.0\u00b0(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16353", "output": "2.60 2.60 2.60\n90 90 90\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBeSi2.\nThe XRD pattern shows main peaks at: 11.1\u00b0(1.0), 22.3\u00b0(0.25), 32.0\u00b0(0.23), 34.0\u00b0(0.31), 39.3\u00b0(0.46), 45.9\u00b0(0.16), 47.2\u00b0(0.18), 51.6\u00b0(0.11), 56.7\u00b0(0.06), 58.1\u00b0(0.1), 66.6\u00b0(0.08), 67.6\u00b0(0.08), 77.1\u00b0(0.08), 80.4\u00b0(0.11), 85.8\u00b0(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70840", "output": "2.80 2.80 7.98\n90 90 90\nHf 0.500 0.500 0.729\nBe 0.000 0.000 0.484\nSi 0.000 0.000 0.987\nSi 0.500 0.500 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSnGe4.\nThe XRD pattern shows main peaks at: 19.3\u00b0(0.25), 22.4\u00b0(0.19), 31.8\u00b0(0.19), 37.5\u00b0(1.0), 39.2\u00b0(0.44), 45.6\u00b0(0.06), 50.0\u00b0(0.08), 51.4\u00b0(0.08), 56.7\u00b0(0.08), 60.5\u00b0(0.34), 66.5\u00b0(0.26), 78.9\u00b0(0.11), 80.0\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70714", "output": "5.62 5.62 5.62\n60 60 60\nBe 0.000 0.000 0.000\nSn 0.250 0.250 0.250\nGe 0.120 0.627 0.627\nGe 0.627 0.627 0.627\nGe 0.627 0.120 0.627\nGe 0.627 0.627 0.120"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2CoBr.\nThe XRD pattern shows main peaks at: 27.9\u00b0(0.41), 32.6\u00b0(1.0), 42.0\u00b0(0.32), 51.2\u00b0(0.28), 52.4\u00b0(0.28), 60.9\u00b0(0.1), 68.3\u00b0(0.11), 70.8\u00b0(0.19), 73.9\u00b0(0.09), 81.7\u00b0(0.07), 84.5\u00b0(0.13), 88.8\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-71246", "output": "3.04 3.04 6.39\n90 90 90\nBe 0.000 0.000 0.979\nBe 0.500 0.500 0.210\nCo 0.500 0.500 0.898\nBr 0.000 0.000 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co2As.\nThe XRD pattern shows main peaks at: 29.8\u00b0(0.1), 30.6\u00b0(0.08), 39.5\u00b0(0.9), 43.3\u00b0(1.0), 46.3\u00b0(0.35), 51.8\u00b0(0.34), 52.9\u00b0(0.45), 53.4\u00b0(0.41), 72.0\u00b0(0.17), 77.2\u00b0(0.27), 86.2\u00b0(0.29), 89.5\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-150493", "output": "5.99 6.00 3.53\n90 90 120\nCo 0.743 0.743 0.000\nCo 0.257 0.000 0.000\nCo -0.000 0.257 0.000\nCo 0.401 0.401 0.500\nCo 0.599 0.999 0.500\nCo 0.000 0.600 0.500\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.000\nAs -0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaPa3.\nThe XRD pattern shows main peaks at: 33.8\u00b0(1.0), 39.2\u00b0(0.46), 56.7\u00b0(0.36), 67.7\u00b0(0.42), 71.1\u00b0(0.12), 84.4\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125732", "output": "4.59 4.59 4.59\n90 90 90\nTa 0.000 0.000 0.500\nPa 0.000 0.500 0.000\nPa 0.500 0.000 0.000\nPa 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3O4F2.\nThe XRD pattern shows main peaks at: 27.7\u00b0(0.79), 29.8\u00b0(0.78), 37.0\u00b0(1.0), 41.2\u00b0(0.17), 41.8\u00b0(0.14), 43.3\u00b0(0.12), 44.9\u00b0(0.07), 55.4\u00b0(0.5), 57.3\u00b0(0.16), 57.8\u00b0(0.48), 62.0\u00b0(0.13), 63.8\u00b0(0.13), 66.0\u00b0(0.08), 69.2\u00b0(0.07), 71.0\u00b0(0.09), 72.4\u00b0(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-119752", "output": "5.27 5.27 7.06\n70 70 69\nCo 0.674 0.674 0.846\nCo 0.657 0.657 0.318\nCo 0.339 0.339 0.652\nCo 0.338 0.338 0.177\nCo 0.997 0.997 0.497\nCo 0.990 0.990 0.998\nO 0.303 0.696 0.002\nO 0.696 0.303 0.002\nO 0.034 0.639 0.669\nO 0.362 0.969 0.334\nO 0.436 0.436 0.366\nO 0.639 0.034 0.669\nO 0.969 0.362 0.334\nO 0.765 0.765 0.038\nF 0.232 0.232 0.964\nF 0.577 0.577 0.632\nF 0.894 0.894 0.308\nF 0.098 0.098 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAs.\nThe XRD pattern shows main peaks at: 32.1\u00b0(1.0), 37.3\u00b0(0.4), 53.7\u00b0(0.4), 64.0\u00b0(0.42), 67.2\u00b0(0.1), 79.5\u00b0(0.06), 88.3\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-133719", "output": "3.41 3.41 3.41\n60 60 90\nB 0.009 0.028 0.924\nAs 0.759 0.278 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCo2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.17), 35.8\u00b0(0.71), 42.2\u00b0(1.0), 44.2\u00b0(0.15), 64.3\u00b0(0.26), 68.7\u00b0(0.31), 75.8\u00b0(0.22), 86.8\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93736", "output": "5.02 5.02 5.02\n60 60 60\nHo 0.750 0.750 0.750\nHo 0.000 0.000 0.000\nCo 0.875 0.375 0.375\nCo 0.375 0.875 0.375\nCo 0.375 0.375 0.875\nCo 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZnPb.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.36), 22.6\u00b0(0.63), 24.4\u00b0(0.79), 31.4\u00b0(1.0), 37.9\u00b0(0.95), 40.8\u00b0(0.2), 44.5\u00b0(0.66), 45.6\u00b0(0.15), 46.1\u00b0(0.19), 50.0\u00b0(0.28), 51.4\u00b0(0.05), 56.8\u00b0(0.05), 60.7\u00b0(0.15), 61.1\u00b0(0.49), 64.4\u00b0(0.26), 68.4\u00b0(0.17), 73.0\u00b0(0.15), 80.9\u00b0(0.07), 85.3\u00b0(0.07), 86.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-93751", "output": "4.75 4.75 7.88\n90 90 119\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nZn 0.667 0.333 0.250\nZn 0.333 0.667 0.750\nPb 0.667 0.333 0.750\nPb 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbGeO3.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.11), 32.5\u00b0(1.0), 40.1\u00b0(0.13), 46.6\u00b0(0.31), 52.5\u00b0(0.05), 57.9\u00b0(0.36), 68.0\u00b0(0.18), 77.4\u00b0(0.17), 86.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37604", "output": "3.90 3.90 3.90\n90 90 90\nTb 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnNi.\nThe XRD pattern shows main peaks at: 44.0\u00b0(1.0), 44.5\u00b0(0.49), 63.1\u00b0(0.07), 64.8\u00b0(0.15), 80.4\u00b0(0.14), 81.6\u00b0(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111353", "output": "2.88 2.88 2.95\n90 90 90\nMn 0.000 0.000 0.000\nNi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmPt.\nThe XRD pattern shows main peaks at: 25.4\u00b0(0.46), 37.6\u00b0(1.0), 44.7\u00b0(0.43), 52.1\u00b0(0.07), 56.2\u00b0(0.07), 59.8\u00b0(0.27), 62.6\u00b0(0.08), 71.0\u00b0(0.05), 74.5\u00b0(0.19), 77.6\u00b0(0.24), 82.4\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-126678", "output": "4.05 4.05 3.27\n90 90 119\nTm 0.333 0.667 0.750\nPt 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2S3.\nThe XRD pattern shows main peaks at: 18.1\u00b0(0.44), 24.9\u00b0(0.99), 26.6\u00b0(1.0), 29.5\u00b0(0.1), 36.7\u00b0(0.43), 40.1\u00b0(0.82), 45.9\u00b0(0.45), 46.9\u00b0(0.49), 52.9\u00b0(0.22), 54.7\u00b0(0.16), 60.1\u00b0(0.13), 63.4\u00b0(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9140", "output": "7.18 7.18 7.18\n55 55 55\nLu 0.849 0.849 0.849\nLu 0.651 0.651 0.651\nLu 0.151 0.151 0.151\nLu 0.349 0.349 0.349\nS 0.055 0.750 0.445\nS 0.750 0.445 0.055\nS 0.445 0.055 0.750\nS 0.945 0.250 0.555\nS 0.555 0.945 0.250\nS 0.250 0.555 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySi2Pt2.\nThe XRD pattern shows main peaks at: 9.0\u00b0(0.07), 27.2\u00b0(0.26), 27.9\u00b0(0.3), 30.0\u00b0(0.13), 31.4\u00b0(0.67), 34.7\u00b0(0.67), 35.2\u00b0(1.0), 42.9\u00b0(0.72), 48.0\u00b0(0.21), 51.3\u00b0(0.22), 51.9\u00b0(0.11), 56.3\u00b0(0.35), 62.3\u00b0(0.24), 64.8\u00b0(0.09), 69.0\u00b0(0.2), 71.4\u00b0(0.15), 73.6\u00b0(0.24), 82.3\u00b0(0.09), 84.8\u00b0(0.06), 88.8\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170980", "output": "4.22 4.22 9.83\n90 90 90\nDy 0.750 0.750 0.253\nDy 0.250 0.250 0.747\nSi 0.750 0.250 0.500\nSi 0.250 0.750 0.500\nSi 0.750 0.750 0.866\nSi 0.250 0.250 0.134\nPt 0.750 0.250 0.000\nPt 0.250 0.750 0.000\nPt 0.750 0.750 0.624\nPt 0.250 0.250 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe XRD pattern shows main peaks at: 18.8\u00b0(1.0), 36.4\u00b0(0.1), 38.1\u00b0(0.49), 44.2\u00b0(0.06), 48.4\u00b0(0.39), 58.5\u00b0(0.11), 64.3\u00b0(0.22), 67.7\u00b0(0.14), 77.2\u00b0(0.11), 84.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8246", "output": "5.02 5.02 5.02\n33 33 33\nCr 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuHPd2.\nThe XRD pattern shows main peaks at: 22.2\u00b0(0.12), 24.6\u00b0(0.23), 31.7\u00b0(0.23), 33.4\u00b0(0.08), 40.5\u00b0(1.0), 45.4\u00b0(0.38), 50.5\u00b0(0.14), 52.3\u00b0(0.12), 60.9\u00b0(0.07), 66.1\u00b0(0.1), 70.2\u00b0(0.18), 80.5\u00b0(0.25), 87.7\u00b0(0.11), 88.2\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192869", "output": "4.00 4.00 3.61\n90 90 90\nH 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nPd -0.000 0.500 -0.000\nPd 0.500 -0.000 -0.000\nLi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ar3P.\nThe XRD pattern shows main peaks at: 29.1\u00b0(1.0), 33.7\u00b0(0.46), 48.4\u00b0(0.27), 57.5\u00b0(0.33), 60.3\u00b0(0.09), 78.4\u00b0(0.12), 80.9\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125049", "output": "5.31 5.31 5.31\n90 90 90\nAr 0.000 0.500 0.500\nAr 0.500 0.000 0.500\nAr 0.500 0.500 0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3Ge5.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.1), 26.0\u00b0(0.11), 29.4\u00b0(0.49), 33.8\u00b0(1.0), 39.6\u00b0(0.47), 44.6\u00b0(0.39), 51.8\u00b0(0.18), 52.3\u00b0(0.1), 54.3\u00b0(0.07), 61.2\u00b0(0.13), 70.7\u00b0(0.11), 75.2\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-154374", "output": "11.03 9.10 7.44\n83 54 42\nHo 0.998 0.002 0.998\nHo 0.748 0.752 0.748\nHo 0.423 0.413 0.057\nHo 0.057 0.107 0.423\nHo 0.337 0.327 0.643\nHo 0.643 0.693 0.337\nGe 0.550 0.450 0.550\nGe 0.300 0.200 0.300\nGe 0.096 0.777 0.593\nGe 0.593 0.533 0.096\nGe 0.973 0.654 0.217\nGe 0.217 0.157 0.973\nGe 0.824 0.001 0.498\nGe 0.498 0.676 0.824\nGe 0.749 0.926 0.074\nGe 0.074 0.252 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFe4O8.\nThe XRD pattern shows main peaks at: 16.1\u00b0(1.0), 19.1\u00b0(0.06), 32.4\u00b0(0.1), 37.5\u00b0(0.18), 38.7\u00b0(0.13), 43.2\u00b0(0.54), 54.2\u00b0(0.15), 58.6\u00b0(0.15), 66.8\u00b0(0.14), 68.6\u00b0(0.06), 74.1\u00b0(0.06), 83.0\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10899", "output": "6.40 6.40 6.40\n51 51 51\nCa 0.500 0.500 0.500\nFe 0.500 1.000 0.500\nFe 1.000 0.500 0.500\nFe 0.500 0.500 0.000\nFe 0.000 0.000 0.000\nO 0.771 0.272 0.771\nO 0.229 0.229 0.728\nO 0.229 0.728 0.229\nO 0.728 0.229 0.229\nO 0.273 0.273 0.273\nO 0.727 0.727 0.727\nO 0.272 0.771 0.771\nO 0.771 0.771 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3Pt.\nThe XRD pattern shows main peaks at: 22.6\u00b0(1.0), 32.2\u00b0(0.75), 39.6\u00b0(0.79), 46.1\u00b0(0.43), 51.9\u00b0(0.44), 57.3\u00b0(0.34), 67.3\u00b0(0.26), 71.9\u00b0(0.2), 76.5\u00b0(0.15), 81.0\u00b0(0.34), 85.4\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125536", "output": "3.94 3.94 3.94\n90 90 90\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.000\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbO2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.18), 28.0\u00b0(1.0), 29.7\u00b0(0.09), 32.3\u00b0(0.16), 33.9\u00b0(0.18), 35.1\u00b0(0.12), 39.9\u00b0(0.08), 44.4\u00b0(0.08), 46.6\u00b0(0.08), 48.4\u00b0(0.17), 48.8\u00b0(0.13), 49.6\u00b0(0.17), 54.9\u00b0(0.15), 57.8\u00b0(0.06), 58.7\u00b0(0.17), 59.7\u00b0(0.14), 64.2\u00b0(0.07), 75.3\u00b0(0.07), 77.8\u00b0(0.06), 81.9\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59671", "output": "5.12 5.55 6.01\n90 90 90\nPb 0.500 0.750 0.182\nPb 0.000 0.250 0.318\nPb 0.500 0.250 0.818\nPb 0.000 0.750 0.682\nO 0.265 0.431 0.092\nO 0.765 0.569 0.408\nO 0.235 0.931 0.408\nO 0.735 0.069 0.092\nO 0.265 0.931 0.908\nO 0.765 0.069 0.592\nO 0.235 0.431 0.592\nO 0.735 0.569 0.908"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP2.\nThe XRD pattern shows main peaks at: 21.7\u00b0(0.4), 24.8\u00b0(0.09), 27.3\u00b0(0.11), 31.9\u00b0(0.15), 37.7\u00b0(1.0), 38.2\u00b0(0.24), 39.0\u00b0(0.18), 44.0\u00b0(0.27), 44.6\u00b0(0.18), 45.2\u00b0(0.11), 45.7\u00b0(0.3), 47.8\u00b0(0.34), 48.4\u00b0(0.39), 49.6\u00b0(0.22), 50.9\u00b0(0.24), 51.6\u00b0(0.43), 60.8\u00b0(0.22), 62.0\u00b0(0.15), 83.2\u00b0(0.11), 89.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15785", "output": "3.05 4.39 6.40\n79 76 69\nCr 0.843 0.610 0.704\nCr 0.157 0.390 0.296\nP 0.145 0.741 0.970\nP 0.855 0.259 0.030\nP 0.400 0.800 0.401\nP 0.600 0.200 0.599"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnMo6Se8.\nThe XRD pattern shows main peaks at: 12.9\u00b0(0.73), 18.2\u00b0(0.23), 22.2\u00b0(0.07), 29.0\u00b0(0.3), 32.2\u00b0(0.6), 36.9\u00b0(0.16), 39.0\u00b0(0.34), 39.7\u00b0(0.56), 41.5\u00b0(0.36), 43.9\u00b0(1.0), 45.3\u00b0(0.24), 48.2\u00b0(0.15), 50.1\u00b0(0.25), 57.1\u00b0(0.3), 67.5\u00b0(0.21), 82.6\u00b0(0.14), 88.4\u00b0(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-111414", "output": "6.85 6.85 6.85\n89 89 89\nSn 0.000 0.000 0.000\nMo 0.761 0.578 0.440\nMo 0.440 0.761 0.578\nMo 0.578 0.440 0.761\nMo 0.239 0.422 0.560\nMo 0.560 0.239 0.422\nMo 0.422 0.560 0.239\nSe 0.759 0.759 0.759\nSe 0.241 0.241 0.241\nSe 0.251 0.621 0.880\nSe 0.880 0.251 0.621\nSe 0.621 0.880 0.251\nSe 0.749 0.379 0.120\nSe 0.120 0.749 0.379\nSe 0.379 0.120 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SiHg.\nThe XRD pattern shows main peaks at: 20.9\u00b0(0.64), 24.2\u00b0(0.25), 34.5\u00b0(1.0), 40.7\u00b0(0.39), 42.6\u00b0(0.08), 49.6\u00b0(0.17), 54.4\u00b0(0.17), 55.9\u00b0(0.11), 61.8\u00b0(0.36), 66.0\u00b0(0.13), 72.7\u00b0(0.1), 76.7\u00b0(0.12), 78.0\u00b0(0.06), 83.1\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161396", "output": "5.20 5.20 5.20\n60 60 60\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nSi 0.750 0.750 0.750\nHg 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaClO.\nThe XRD pattern shows main peaks at: 24.9\u00b0(1.0), 29.6\u00b0(0.5), 39.0\u00b0(0.66), 43.8\u00b0(0.53), 51.0\u00b0(0.15), 53.7\u00b0(0.53), 60.1\u00b0(0.2), 61.4\u00b0(0.06), 67.3\u00b0(0.14), 69.5\u00b0(0.13), 77.3\u00b0(0.18), 78.4\u00b0(0.18), 80.5\u00b0(0.09), 83.8\u00b0(0.08), 88.0\u00b0(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-134559", "output": "4.13 4.13 3.02\n90 90 119\nTa 0.667 0.333 0.000\nCl 0.000 0.000 0.000\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm5Mg.\nThe XRD pattern shows main peaks at: 19.6\u00b0(0.08), 26.9\u00b0(0.06), 28.9\u00b0(0.25), 31.9\u00b0(0.26), 33.1\u00b0(1.0), 43.5\u00b0(0.15), 51.2\u00b0(0.18), 57.6\u00b0(0.21), 61.6\u00b0(0.2), 62.3\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37446", "output": "6.19 6.19 6.65\n117 62 120\nSm 0.689 0.356 -0.000\nSm 0.977 -0.000 -0.000\nSm 0.333 0.644 0.000\nSm 0.496 0.837 0.512\nSm 0.171 0.163 0.488\nMg 0.833 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcTlPd.\nThe XRD pattern shows main peaks at: 21.6\u00b0(0.1), 25.0\u00b0(0.41), 35.7\u00b0(1.0), 42.1\u00b0(0.05), 44.1\u00b0(0.13), 51.4\u00b0(0.17), 58.0\u00b0(0.16), 64.1\u00b0(0.37), 75.6\u00b0(0.12), 81.1\u00b0(0.09), 86.5\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-156379", "output": "5.03 5.03 5.03\n60 60 60\nAc 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN2.\nThe XRD pattern shows main peaks at: 21.3\u00b0(1.0), 34.5\u00b0(0.32), 44.3\u00b0(0.24), 59.3\u00b0(0.1), 62.6\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28383", "output": "3.32 3.32 4.17\n90 90 90\nC 0.500 0.500 0.000\nC 0.000 0.000 0.000\nN 0.154 0.346 0.182\nN 0.346 0.846 0.818\nN 0.846 0.654 0.182\nN 0.654 0.154 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PuSi2.\nThe XRD pattern shows main peaks at: 22.8\u00b0(0.2), 25.2\u00b0(0.6), 34.2\u00b0(1.0), 44.3\u00b0(0.29), 46.5\u00b0(0.08), 50.4\u00b0(0.16), 51.7\u00b0(0.09), 53.6\u00b0(0.17), 57.2\u00b0(0.21), 66.2\u00b0(0.18), 70.4\u00b0(0.08), 72.0\u00b0(0.07), 75.1\u00b0(0.2), 78.3\u00b0(0.1), 88.6\u00b0(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15916", "output": "4.09 4.09 3.90\n90 90 120\nPu 0.000 0.000 0.000\nSi 0.667 0.333 0.500\nSi 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAl2S4.\nThe XRD pattern shows main peaks at: 7.4\u00b0(0.88), 14.8\u00b0(0.22), 22.3\u00b0(0.83), 29.0\u00b0(0.49), 29.3\u00b0(1.0), 29.9\u00b0(0.22), 30.6\u00b0(0.37), 31.6\u00b0(0.19), 33.9\u00b0(0.33), 35.3\u00b0(0.59), 37.7\u00b0(0.13), 38.5\u00b0(0.18), 40.3\u00b0(0.3), 44.1\u00b0(0.26), 50.4\u00b0(0.07), 51.2\u00b0(0.97), 52.6\u00b0(0.28), 56.6\u00b0(0.35), 60.5\u00b0(0.15), 76.5\u00b0(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28435", "output": "3.57 3.57 12.11\n81 81 60\nMn 0.937 0.937 0.190\nAl 0.700 0.700 0.900\nAl 0.469 0.469 0.594\nS 0.000 0.000 1.000\nS 0.829 0.829 0.512\nS 0.586 0.586 0.243\nS 0.406 0.406 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZrGa2Cu2.\nThe XRD pattern shows main peaks at: 32.7\u00b0(0.12), 34.6\u00b0(0.56), 37.1\u00b0(1.0), 46.9\u00b0(0.62), 48.1\u00b0(0.25), 49.6\u00b0(0.38), 59.6\u00b0(0.25), 63.3\u00b0(0.09), 68.5\u00b0(0.19), 70.6\u00b0(0.24), 72.4\u00b0(0.07), 79.1\u00b0(0.05), 80.5\u00b0(0.2), 88.1\u00b0(0.08), 89.1\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-158068", "output": "5.90 5.90 5.90\n141 141 55\nZr 0.000 0.000 0.000\nGa 0.387 0.387 -0.000\nGa 0.613 0.613 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSe2.\nThe XRD pattern shows main peaks at: 30.6\u00b0(0.17), 34.3\u00b0(1.0), 37.7\u00b0(0.72), 43.8\u00b0(0.14), 51.8\u00b0(0.62), 56.7\u00b0(0.19), 59.1\u00b0(0.4), 63.6\u00b0(0.06), 72.2\u00b0(0.07), 74.3\u00b0(0.21), 76.4\u00b0(0.09), 86.4\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59761", "output": "5.85 5.85 5.85\n90 90 90\nCo 0.000 0.000 0.000\nCo 0.500 0.000 0.500\nCo 0.500 0.500 0.000\nCo 0.000 0.500 0.500\nSe 0.373 0.373 0.373\nSe 0.127 0.627 0.873\nSe 0.873 0.127 0.627\nSe 0.627 0.873 0.127\nSe 0.627 0.627 0.627\nSe 0.873 0.373 0.127\nSe 0.127 0.873 0.373\nSe 0.373 0.127 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2SnAs.\nThe XRD pattern shows main peaks at: 24.2\u00b0(0.07), 40.1\u00b0(1.0), 58.0\u00b0(0.17), 72.8\u00b0(0.31), 86.6\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75835", "output": "4.50 4.50 4.50\n60 60 60\nNi 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nSn 0.750 0.750 0.750\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VS2.\nThe XRD pattern shows main peaks at: 13.9\u00b0(1.0), 33.1\u00b0(0.29), 35.4\u00b0(0.37), 38.9\u00b0(0.28), 43.4\u00b0(0.61), 57.7\u00b0(0.25), 59.7\u00b0(0.11), 74.9\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29439", "output": "3.20 3.20 12.70\n90 90 120\nV 0.000 0.000 0.000\nV 0.000 0.000 0.500\nS 0.333 0.667 0.885\nS 0.333 0.667 0.615\nS 0.667 0.333 0.115\nS 0.667 0.333 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4PbF.\nThe XRD pattern shows main peaks at: 15.2\u00b0(0.22), 17.6\u00b0(0.13), 25.0\u00b0(0.19), 29.4\u00b0(1.0), 30.8\u00b0(0.44), 35.7\u00b0(0.07), 39.0\u00b0(0.06), 40.0\u00b0(0.08), 44.1\u00b0(0.08), 46.9\u00b0(0.36), 51.3\u00b0(0.3), 53.9\u00b0(0.05), 60.3\u00b0(0.12), 61.0\u00b0(0.19), 72.0\u00b0(0.23), 83.1\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-185873", "output": "7.12 7.12 7.12\n60 60 60\nBa 0.374 0.374 0.877\nBa 0.374 0.877 0.374\nBa 0.877 0.374 0.374\nBa 0.374 0.374 0.374\nPb -0.000 -0.000 -0.000\nF 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSbRh.\nThe XRD pattern shows main peaks at: 24.7\u00b0(0.84), 40.9\u00b0(1.0), 48.3\u00b0(0.38), 59.2\u00b0(0.17), 74.4\u00b0(0.33), 88.6\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-193240", "output": "4.42 4.42 4.42\n60 60 60\nSb 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgSnPd.\nThe XRD pattern shows main peaks at: 23.7\u00b0(0.72), 39.2\u00b0(1.0), 46.3\u00b0(0.36), 56.6\u00b0(0.16), 71.0\u00b0(0.33), 84.3\u00b0(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15827", "output": "4.60 4.60 4.60\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCl2.\nThe XRD pattern shows main peaks at: 18.4\u00b0(0.33), 22.4\u00b0(0.59), 29.6\u00b0(0.45), 30.3\u00b0(1.0), 31.8\u00b0(0.11), 38.1\u00b0(0.11), 38.9\u00b0(0.42), 39.5\u00b0(0.62), 43.5\u00b0(0.12), 46.0\u00b0(0.43), 46.6\u00b0(0.11), 47.2\u00b0(0.09), 47.6\u00b0(0.14), 51.8\u00b0(0.19), 55.2\u00b0(0.08), 57.0\u00b0(0.1), 59.2\u00b0(0.09), 63.1\u00b0(0.11), 78.1\u00b0(0.15), 80.0\u00b0(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-85270", "output": "6.24 6.91 7.65\n90 90 90\nCa 0.000 0.250 0.152\nCa 0.500 0.250 0.652\nCa 0.000 0.750 0.848\nCa 0.500 0.750 0.348\nCl 0.241 0.423 0.893\nCl 0.741 0.577 0.607\nCl 0.759 0.577 0.107\nCl 0.241 0.923 0.107\nCl 0.741 0.077 0.393\nCl 0.259 0.423 0.393\nCl 0.259 0.923 0.607\nCl 0.759 0.077 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPd3C.\nThe XRD pattern shows main peaks at: 35.5\u00b0(1.0), 41.2\u00b0(0.52), 59.7\u00b0(0.35), 71.4\u00b0(0.36), 75.1\u00b0(0.11), 89.5\u00b0(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35659", "output": "4.38 4.38 4.38\n90 90 90\nLa 0.000 0.000 0.000\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.500 0.000 0.500\nC 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeMgPt.\nThe XRD pattern shows main peaks at: 23.8\u00b0(0.54), 25.8\u00b0(0.31), 27.5\u00b0(0.13), 32.4\u00b0(0.59), 35.3\u00b0(1.0), 36.7\u00b0(0.12), 41.8\u00b0(0.39), 43.0\u00b0(0.38), 44.3\u00b0(0.22), 48.6\u00b0(0.17), 50.9\u00b0(0.19), 55.8\u00b0(0.16), 62.5\u00b0(0.22), 66.0\u00b0(0.11), 66.9\u00b0(0.26), 67.9\u00b0(0.13), 75.7\u00b0(0.11), 77.1\u00b0(0.11), 83.0\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-87915", "output": "7.49 7.49 4.09\n90 90 120\nCe 0.585 0.585 0.000\nCe 0.415 0.000 0.000\nCe 0.000 0.415 0.000\nMg 1.000 0.759 0.500\nMg 0.241 0.241 0.500\nMg 0.759 1.000 0.500\nPt 0.333 0.667 0.500\nPt 0.000 0.000 0.000\nPt 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BRuO.\nThe XRD pattern shows main peaks at: 20.3\u00b0(1.0), 36.5\u00b0(0.37), 37.6\u00b0(0.47), 41.0\u00b0(0.53), 45.1\u00b0(0.4), 46.2\u00b0(0.12), 49.2\u00b0(0.11), 53.6\u00b0(0.22), 60.4\u00b0(0.15), 62.9\u00b0(0.06), 63.9\u00b0(0.08), 65.7\u00b0(0.11), 66.5\u00b0(0.1), 68.5\u00b0(0.07), 72.6\u00b0(0.08), 74.8\u00b0(0.08), 80.2\u00b0(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161610", "output": "2.74 4.49 2.87\n78 118 89\nB 0.664 0.138 0.980\nRu 0.042 0.805 0.735\nO 0.597 0.443 0.846"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnS2.\nThe XRD pattern shows main peaks at: 15.3\u00b0(0.24), 21.8\u00b0(0.22), 26.7\u00b0(0.41), 31.0\u00b0(1.0), 34.7\u00b0(0.14), 38.1\u00b0(0.12), 44.3\u00b0(0.78), 47.2\u00b0(0.06), 50.0\u00b0(0.06), 52.6\u00b0(0.16), 55.1\u00b0(0.28), 59.9\u00b0(0.07), 64.6\u00b0(0.1), 71.1\u00b0(0.08), 73.3\u00b0(0.25), 81.7\u00b0(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-114179", "output": "4.08 4.08 5.80\n90 90 90\nCa 0.000 0.000 0.250\nSn 0.500 0.500 0.746\nS 0.000 0.000 0.749\nS 0.500 0.500 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb7MnBr12.\nThe XRD pattern shows main peaks at: 11.2\u00b0(0.15), 12.2\u00b0(0.36), 16.6\u00b0(0.08), 20.6\u00b0(0.07), 27.0\u00b0(0.06), 29.2\u00b0(0.08), 31.1\u00b0(1.0), 44.2\u00b0(0.32), 44.9\u00b0(0.33), 54.5\u00b0(0.05), 55.7\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-169831", "output": "9.05 9.05 9.05\n106 106 106\nTb 0.000 0.000 -0.000\nTb 0.400 0.473 0.190\nTb 0.473 0.190 0.400\nTb 0.190 0.400 0.473\nTb 0.600 0.527 0.810\nTb 0.527 0.810 0.600\nTb 0.810 0.600 0.527\nMn 0.500 0.500 0.500\nBr 0.425 0.817 0.268\nBr 0.817 0.268 0.425\nBr 0.268 0.425 0.817\nBr 0.575 0.183 0.732\nBr 0.183 0.732 0.575\nBr 0.732 0.575 0.183\nBr 0.339 0.108 0.029\nBr 0.108 0.029 0.339\nBr 0.029 0.339 0.108\nBr 0.661 0.892 0.971\nBr 0.892 0.971 0.661\nBr 0.971 0.661 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZn4O5.\nThe XRD pattern shows main peaks at: 3.3\u00b0(0.11), 31.4\u00b0(0.57), 35.8\u00b0(1.0), 55.9\u00b0(0.37), 65.6\u00b0(0.05), 68.2\u00b0(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170508", "output": "3.29 3.29 26.62\n90 89 120\nMn 0.334 0.666 0.097\nMn 0.333 0.667 0.301\nZn 0.333 0.667 0.502\nZn 0.333 0.667 0.699\nZn 0.333 0.667 0.897\nZn 0.667 0.333 0.200\nZn 0.666 0.334 0.404\nZn 0.667 0.333 0.601\nZn 0.667 0.333 0.798\nZn 0.667 0.333 0.996\nO 0.333 0.667 0.021\nO 0.334 0.666 0.225\nO 0.333 0.667 0.426\nO 0.333 0.667 0.624\nO 0.333 0.667 0.822\nO 0.667 0.333 0.125\nO 0.667 0.333 0.328\nO 0.667 0.333 0.525\nO 0.667 0.333 0.723\nO 0.667 0.333 0.921"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MnSbO6.\nThe XRD pattern shows main peaks at: 15.8\u00b0(0.22), 16.1\u00b0(0.21), 22.0\u00b0(0.34), 23.1\u00b0(0.61), 28.2\u00b0(0.17), 32.1\u00b0(1.0), 32.5\u00b0(0.46), 32.9\u00b0(0.87), 42.5\u00b0(0.07), 44.1\u00b0(0.08), 44.9\u00b0(0.33), 47.3\u00b0(0.49), 51.1\u00b0(0.08), 53.3\u00b0(0.14), 56.4\u00b0(0.19), 57.2\u00b0(0.26), 58.0\u00b0(0.27), 58.7\u00b0(0.24), 67.2\u00b0(0.15), 69.1\u00b0(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56662", "output": "5.52 7.70 5.63\n90 92 90\nCa 0.480 0.750 0.437\nCa 0.520 0.250 0.563\nCa 0.996 0.750 0.960\nCa 0.004 0.250 0.040\nMn 0.500 0.500 -0.000\nMn 0.500 0.000 -0.000\nSb -0.000 0.500 0.500\nSb -0.000 0.000 0.500\nO 0.302 0.549 0.705\nO 0.581 0.750 0.032\nO 0.698 0.049 0.295\nO 0.106 0.250 0.462\nO 0.187 0.950 0.216\nO 0.813 0.050 0.784\nO 0.187 0.550 0.216\nO 0.302 0.951 0.705\nO 0.894 0.750 0.538\nO 0.698 0.451 0.295\nO 0.813 0.450 0.784\nO 0.419 0.250 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnTe.\nThe XRD pattern shows main peaks at: 32.4\u00b0(1.0), 46.4\u00b0(0.18), 57.7\u00b0(0.36), 67.8\u00b0(0.12), 77.1\u00b0(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19726", "output": "3.91 3.91 3.91\n90 90 90\nSn 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2TcOs.\nThe XRD pattern shows main peaks at: 24.1\u00b0(0.08), 27.9\u00b0(0.05), 39.9\u00b0(1.0), 57.7\u00b0(0.16), 72.4\u00b0(0.35), 86.0\u00b0(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-100743", "output": "4.52 4.52 4.52\n60 60 60\nNb 0.250 0.250 0.250\nNb 0.750 0.750 0.750\nTc 0.000 0.000 0.000\nOs 0.500 0.500 0.500"}]