[{"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3MnF7.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.29), 302 cm-1(0.12), 422 cm-1(1.0), 513 cm-1(0.1), 623 cm-1(0.42), 1678 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48948", "output": "5.62 6.03 6.03\n120 122 90\nLi 0.655 0.378 0.756\nLi 0.655 0.378 0.277\nLi 0.655 0.899 0.277\nMn 0.993 0.998 0.995\nF 0.222 0.217 0.433\nF 0.222 0.217 0.005\nF 0.222 0.789 0.005\nF 0.765 0.255 0.510\nF 0.747 0.768 0.536\nF 0.747 0.211 0.979\nF 0.747 0.768 0.979"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3SO4F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.19), 251 cm-1(0.26), 302 cm-1(0.54), 603 cm-1(0.2), 1045 cm-1(1.0), 1075 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34206", "output": "6.08 6.10 6.09\n77 78 78\nNa 0.402 -0.010 0.402\nNa 0.403 0.403 -0.009\nNa -0.008 0.404 0.404\nS 0.503 0.502 0.503\nO 0.649 0.332 0.649\nO 0.329 0.647 0.646\nO 0.647 0.648 0.330\nO 0.386 0.382 0.384\nF 0.167 0.171 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAsO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.12), 462 cm-1(0.11), 804 cm-1(0.11), 884 cm-1(1.0).\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: BaAl2O4.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 111 cm-1(0.14), 131 cm-1(0.14), 402 cm-1(0.3), 613 cm-1(0.32), 784 cm-1(0.22), 814 cm-1(1.0), 894 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54542", "output": "5.25 5.25 8.96\n90 90 119\nBa 0.000 0.000 0.250\nBa 0.000 0.000 0.750\nAl 0.333 0.667 0.554\nAl 0.667 0.333 0.054\nAl 0.667 0.333 0.446\nAl 0.333 0.667 0.946\nO 0.353 0.353 0.500\nO -0.000 0.647 0.500\nO 0.000 0.353 0.000\nO 0.333 0.667 0.750\nO 0.647 0.647 0.000\nO 0.647 -0.000 0.500\nO 0.667 0.333 0.250\nO 0.353 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYF5.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.35), 201 cm-1(1.0), 342 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43920", "output": "3.88 3.88 6.66\n90 90 90\nBa 0.988 0.000 0.500\nY 0.488 0.500 -0.000\nF 0.488 0.000 0.813\nF 0.488 0.000 0.187\nF 0.988 0.500 0.813\nF 0.988 0.500 0.187\nF 0.488 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CSO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 1990 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78940", "output": "3.99 3.99 3.99\n98 98 98\nC 0.202 0.202 0.202\nS 0.468 0.468 0.468\nO -0.000 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3SiAgSe7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 372 cm-1(0.64), 422 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49330", "output": "10.78 10.78 6.08\n90 90 120\nPr 0.642 0.874 0.260\nPr 0.874 0.231 0.760\nPr 0.769 0.642 0.760\nPr 0.231 0.358 0.260\nPr 0.126 0.769 0.260\nPr 0.358 0.126 0.760\nSi 0.333 0.667 0.673\nSi 0.667 0.333 0.173\nAg 0.000 0.000 0.798\nAg 0.000 0.000 0.298\nSe 0.095 0.825 0.774\nSe 0.270 0.095 0.274\nSe 0.667 0.333 0.546\nSe 0.333 0.667 0.046\nSe 0.586 0.108 0.023\nSe 0.478 0.586 0.523\nSe 0.108 0.522 0.523\nSe 0.730 0.905 0.774\nSe 0.522 0.414 0.023\nSe 0.414 0.892 0.523\nSe 0.175 0.270 0.774\nSe 0.892 0.478 0.023\nSe 0.905 0.175 0.274\nSe 0.825 0.730 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHfS3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 332 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36918", "output": "4.99 4.99 4.99\n90 89 89\nBa 0.988 0.000 0.002\nHf 0.488 0.500 0.502\nS 0.488 -0.000 0.502\nS 0.988 0.500 0.502\nS 0.488 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2As2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 221 cm-1(0.49), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35808", "output": "3.88 3.88 6.79\n90 90 120\nCa 0.000 0.000 0.000\nBe 0.333 0.667 0.625\nBe 0.667 0.333 0.375\nAs 0.333 0.667 0.280\nAs 0.667 0.333 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnAgF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.49), 151 cm-1(1.0), 462 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7792", "output": "4.03 4.03 4.03\n90 90 90\nZn 0.500 0.500 0.500\nAg 0.000 0.000 0.000\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: SnS.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7785", "output": "3.77 5.79 5.90\n90 108 90\nSn 0.851 0.250 0.702\nSn 0.149 0.750 0.298\nS 0.189 0.250 0.378\nS 0.811 0.750 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3S2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28507", "output": "3.43 3.43 21.16\n90 90 119\nTe 0.667 0.333 0.946\nTe 0.667 0.333 0.572\nTe 0.667 0.333 0.122\nTe 0.667 0.333 0.748\nMo 0.333 0.667 0.034\nMo 0.333 0.667 0.660\nMo 0.667 0.334 0.347\nS 0.333 0.667 0.418\nS 0.333 0.667 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSiPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40819", "output": "4.18 4.18 4.18\n59 60 59\nTi 0.500 0.500 0.500\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: NaClO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.13), 221 cm-1(0.24), 241 cm-1(0.24), 412 cm-1(0.06), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8733", "output": "4.58 4.58 6.43\n70 70 88\nNa 0.371 0.629 0.250\nNa 0.629 0.371 0.750\nCl 0.146 0.854 0.750\nCl 0.854 0.146 0.250\nO 0.154 0.570 0.660\nO 0.430 0.846 0.840\nO 0.846 0.430 0.340\nO 0.570 0.154 0.160"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.58), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49752", "output": "3.56 3.56 6.23\n90 90 120\nSr 0.333 0.667 0.750\nSr 0.667 0.333 0.250\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: SrLiP.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 161 cm-1(0.86), 432 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4696", "output": "4.27 4.27 4.24\n90 90 120\nSr 0.667 0.333 0.500\nLi 0.000 0.000 0.000\nP 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29193", "output": "3.38 3.38 36.08\n90 89 119\nTe 0.333 0.667 0.334\nTe 0.333 0.667 0.230\nMo 0.333 0.667 0.090\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.474\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.702\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.136\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2N2O.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.09), 322 cm-1(0.24), 402 cm-1(0.08), 513 cm-1(0.14), 673 cm-1(0.84), 714 cm-1(1.0), 744 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43925", "output": "5.45 5.65 5.98\n61 90 61\nGe 0.623 0.922 0.635\nGe 0.455 0.922 0.135\nGe 0.285 0.578 0.626\nGe 0.137 0.578 0.126\nN 0.519 0.735 0.501\nN 0.746 0.735 0.001\nN 0.306 0.340 0.487\nN 0.354 0.340 0.987\nO 0.918 0.925 0.501\nO 0.157 0.925 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4OF2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.62), 322 cm-1(0.71), 372 cm-1(0.25), 472 cm-1(0.43), 754 cm-1(0.38), 824 cm-1(0.08), 884 cm-1(0.19), 1035 cm-1(0.95), 1085 cm-1(1.0), 1146 cm-1(0.53), 1688 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23973", "output": "3.38 6.02 11.22\n90 97 90\nH 0.177 0.912 0.308\nH 0.444 0.865 0.120\nH 0.556 0.365 0.380\nH 0.444 0.635 0.620\nH 0.243 0.690 0.951\nH 0.757 0.190 0.549\nH 0.757 0.310 0.049\nH 0.243 0.810 0.451\nH 0.556 0.135 0.880\nH 0.103 0.302 0.653\nH 0.103 0.198 0.153\nH 0.897 0.698 0.347\nH 0.177 0.588 0.808\nH 0.823 0.088 0.692\nH 0.823 0.412 0.192\nH 0.897 0.802 0.847\nO 0.045 0.659 0.876\nO 0.955 0.159 0.624\nO 0.045 0.841 0.376\nO 0.955 0.341 0.124\nF 0.451 0.240 0.942\nF 0.327 0.002 0.200\nF 0.673 0.502 0.300\nF 0.673 -0.002 0.800\nF 0.327 0.498 0.700\nF 0.549 0.760 0.058\nF 0.451 0.260 0.442\nF 0.549 0.740 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 221 cm-1(0.58), 271 cm-1(0.37), 342 cm-1(0.16), 392 cm-1(0.28), 452 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1225", "output": "5.93 8.14 7.46\n90 112 90\nBi 0.038 0.544 0.275\nBi 0.962 0.044 0.225\nBi 0.962 0.456 0.725\nBi 0.038 0.956 0.775\nBi 0.522 0.690 0.869\nBi 0.478 0.190 0.631\nBi 0.478 0.310 0.131\nBi 0.522 0.810 0.369\nO 0.222 0.207 0.793\nO 0.778 0.707 0.707\nO 0.237 0.946 0.122\nO 0.763 0.446 0.378\nO 0.763 0.054 0.878\nO 0.728 0.034 0.484\nO 0.272 0.966 0.516\nO 0.728 0.466 0.984\nO 0.222 0.293 0.293\nO 0.272 0.534 0.016\nO 0.237 0.554 0.622\nO 0.778 0.793 0.207"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeC.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36018", "output": "3.26 3.26 3.26\n60 60 60\nGe 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: Tl2SnF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.37), 191 cm-1(0.29), 221 cm-1(0.46), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3096", "output": "6.10 6.10 4.80\n90 90 120\nTl 0.667 0.333 0.697\nTl 0.333 0.667 0.303\nSn 0.000 0.000 0.000\nF 0.841 0.159 0.230\nF 0.318 0.159 0.230\nF 0.841 0.682 0.230\nF 0.159 0.841 0.770\nF 0.682 0.841 0.770\nF 0.159 0.318 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.23), 251 cm-1(0.17), 372 cm-1(0.1), 513 cm-1(0.37), 704 cm-1(1.0), 915 cm-1(0.46), 945 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30258", "output": "4.59 6.92 4.54\n70 90 70\nV 0.031 0.359 0.051\nV 0.391 0.639 0.448\nO 0.160 0.605 0.722\nO 0.766 0.394 0.776\nF 0.367 0.180 0.972\nF 0.363 0.409 0.326\nF 0.143 0.836 0.112\nF 0.548 0.818 0.527\nF 0.773 0.590 0.172\nF 0.981 0.163 0.386"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrF3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.06), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57591", "output": "5.28 5.28 5.28\n55 55 55\nCr 0.000 0.000 0.000\nCr 0.500 0.500 0.500\nF 0.109 0.391 0.750\nF 0.609 0.250 0.891\nF 0.391 0.750 0.109\nF 0.891 0.609 0.250\nF 0.250 0.891 0.609\nF 0.750 0.109 0.391"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbOF.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.22), 231 cm-1(0.15), 302 cm-1(0.1), 382 cm-1(0.58), 442 cm-1(0.39), 472 cm-1(0.2), 533 cm-1(1.0), 633 cm-1(0.24), 653 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52341", "output": "4.24 6.10 7.69\n90 90 90\nSb 0.378 0.193 0.089\nSb 0.878 0.307 0.589\nSb 0.378 0.693 0.411\nSb 0.878 0.807 0.911\nO 0.732 0.122 0.925\nO 0.232 0.378 0.425\nO 0.732 0.622 0.575\nO 0.232 0.878 0.075\nF 0.176 0.919 0.721\nF 0.676 0.581 0.221\nF 0.176 0.419 0.779\nF 0.676 0.081 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3SbS4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 392 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50438", "output": "6.42 6.83 7.93\n90 90 90\nLi 0.498 0.844 0.000\nLi 0.003 0.673 0.246\nLi 0.503 0.327 0.254\nLi 0.998 0.156 0.500\nLi 0.503 0.327 0.746\nLi 0.003 0.673 0.754\nSb 0.005 0.171 0.000\nSb 0.505 0.829 0.500\nS 0.880 0.844 0.000\nS 0.376 0.180 0.000\nS 0.882 0.335 0.245\nS 0.382 0.665 0.255\nS 0.876 0.820 0.500\nS 0.380 0.156 0.500\nS 0.382 0.665 0.745\nS 0.882 0.335 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2H3Br.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(1.0), 734 cm-1(0.1), 864 cm-1(0.24), 1075 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35832", "output": "3.89 3.89 6.83\n90 90 120\nCa 0.667 0.333 0.186\nCa 0.333 0.667 0.814\nH 0.667 0.333 0.850\nH 0.333 0.667 0.150\nH 0.000 0.000 0.000\nBr 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 382 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79248", "output": "3.99 3.99 4.80\n90 90 120\nCa 0.333 0.667 1.000\nCa 0.667 0.333 0.500\nO 0.333 0.667 0.500\nO 0.667 0.333 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3As.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 302 cm-1(0.53), 442 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63216", "output": "4.34 4.34 7.75\n90 90 120\nLi 0.000 0.000 0.750\nLi 0.000 0.000 0.250\nLi 0.667 0.333 0.415\nLi 0.333 0.667 0.915\nLi 0.333 0.667 0.585\nLi 0.667 0.333 0.085\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: SrCaSi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 201 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40843", "output": "5.10 5.10 5.10\n60 60 60\nSr 0.250 0.250 0.250\nCa 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: RbTmS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 241 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1672", "output": "7.95 7.95 7.95\n29 29 29\nRb 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nS 0.769 0.769 0.769\nS 0.231 0.231 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd5S4Cl2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.59), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35220", "output": "4.26 7.51 9.75\n99 90 106\nCd 0.555 0.111 0.925\nCd 0.830 0.660 0.989\nCd 0.857 0.714 0.615\nCd 0.451 0.903 0.331\nCd 0.182 0.364 0.273\nS 0.963 0.926 0.849\nS 0.593 0.186 0.190\nS 0.316 0.633 0.119\nS 0.313 0.627 0.487\nCl 0.689 0.379 0.781\nCl 0.027 0.054 0.472"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 227.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.33), 1085 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58394", "output": "5.28 5.28 5.28\n60 60 60\nSi 0.125 0.125 0.125\nSi 0.875 0.875 0.875\nO -0.000 0.500 -0.000\nO 0.500 0.000 -0.000\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: BaSi6N8O.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.1), 442 cm-1(0.14), 563 cm-1(0.07), 814 cm-1(1.0), 874 cm-1(0.22), 935 cm-1(0.38), 1055 cm-1(0.18), 1106 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25626", "output": "4.88 6.83 6.83\n73 69 69\nBa 0.496 0.500 0.500\nSi 0.180 0.645 0.038\nSi 0.686 0.839 0.839\nSi 0.180 0.038 0.645\nSi 0.364 0.161 0.161\nSi 0.862 0.962 0.355\nSi 0.862 0.355 0.962\nN 0.051 0.726 0.274\nN 0.904 0.953 0.603\nN 0.051 0.274 0.726\nN 0.988 0.187 0.187\nN 0.904 0.603 0.953\nN 0.362 0.813 0.813\nN 0.461 0.397 0.047\nN 0.461 0.047 0.397\nO 0.611 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeBr.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.29), 111 cm-1(0.8), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22664", "output": "4.08 4.08 14.94\n90 90 105\nSe 0.687 0.956 0.550\nSe 0.456 0.187 0.050\nSe 0.187 0.456 0.950\nSe 0.956 0.687 0.450\nBr 0.933 0.050 0.831\nBr 0.433 0.550 0.669\nBr 0.050 0.933 0.169\nBr 0.550 0.433 0.331"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiS.\nThe space group number is: 53.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28397", "output": "3.96 6.66 23.94\n90 90 90\nSi 0.000 0.000 0.522\nSi 0.000 0.500 0.522\nSi 0.500 0.000 0.466\nSi 0.500 0.500 0.466\nS 0.052 0.750 0.579\nS 0.948 0.250 0.579\nS 0.447 0.750 0.409\nS 0.553 0.250 0.409"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.2), 231 cm-1(0.32), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2256", "output": "5.67 5.67 6.83\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\nAs 0.863 0.875 0.250\nAs 0.625 0.137 0.750\nAs 0.125 0.613 0.750\nAs 0.387 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.34), 241 cm-1(0.36), 372 cm-1(1.0), 432 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7751", "output": "3.82 3.82 6.63\n90 90 119\nTb 0.667 0.333 0.282\nTb 0.333 0.667 0.718\nS 0.000 0.000 0.000\nO 0.667 0.333 0.629\nO 0.333 0.667 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Pt.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78506", "output": "5.33 5.33 5.33\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSeCl.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 141 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32942", "output": "4.23 8.35 9.25\n90 90 90\nBi 0.250 0.187 0.094\nBi 0.750 0.313 0.594\nBi 0.750 0.813 0.906\nBi 0.250 0.687 0.406\nSe 0.250 0.531 0.672\nSe 0.250 0.031 0.828\nSe 0.750 0.469 0.328\nSe 0.750 0.969 0.172\nCl 0.750 0.351 0.934\nCl 0.750 0.851 0.566\nCl 0.250 0.649 0.066\nCl 0.250 0.149 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.12), 291 cm-1(1.0), 593 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1786", "output": "6.11 6.11 6.11\n34 34 34\nSm 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.894 0.894 0.894\nO 0.106 0.106 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 533 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3144", "output": "3.02 3.02 12.48\n90 90 119\nGa 0.000 0.000 0.000\nGa 0.000 0.000 0.500\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nO 0.667 0.333 0.581\nO 0.333 0.667 0.081\nO 0.667 0.333 0.919\nO 0.333 0.667 0.419"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SbAu.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22729", "output": "5.56 5.56 5.56\n60 60 60\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nSb 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: Li3CrS4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50879", "output": "5.82 5.82 5.82\n90 90 90\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nLi 0.500 0.000 0.000\nCr 0.000 0.000 0.000\nS 0.212 0.212 0.212\nS 0.212 0.788 0.788\nS 0.788 0.212 0.788\nS 0.788 0.788 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbI2O.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29372", "output": "3.93 7.58 7.95\n104 104 90\nNb 0.021 0.292 0.001\nNb 0.020 0.708 0.999\nI 0.848 0.414 0.690\nI 0.873 0.932 0.744\nI 0.129 0.068 0.256\nI 0.158 0.586 0.310\nO 0.507 0.287 0.002\nO 0.505 0.713 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BrN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 171 cm-1(1.0), 342 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35746", "output": "4.15 4.15 8.28\n75 75 60\nBa 0.229 0.229 0.313\nBa 0.771 0.771 0.687\nBr 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: KLiBeF4.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.18), 362 cm-1(0.14), 523 cm-1(0.32), 774 cm-1(0.54), 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21161", "output": "5.05 5.05 8.65\n90 90 120\nK 0.000 0.000 0.502\nK 0.000 0.000 0.002\nLi 0.667 0.333 0.697\nLi 0.333 0.667 0.197\nBe 0.333 0.667 0.804\nBe 0.667 0.333 0.304\nF 0.335 0.373 0.749\nF 0.962 0.335 0.249\nF 0.333 0.667 0.986\nF 0.667 0.333 0.486\nF 0.038 0.665 0.749\nF 0.665 0.627 0.249\nF 0.373 0.038 0.249\nF 0.627 0.962 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHO.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 744 cm-1(0.2), 905 cm-1(0.16), 1065 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51015", "output": "3.94 3.95 5.58\n90 110 90\nK 0.143 0.760 0.282\nK 0.857 0.260 0.718\nH 0.467 0.901 0.935\nH 0.533 0.401 0.065\nO 0.389 0.739 0.792\nO 0.611 0.239 0.208"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34586", "output": "3.84 3.84 25.13\n90 90 119\nZn 0.333 0.667 0.875\nZn 0.000 0.000 1.000\nZn 0.667 0.333 0.375\nZn 0.667 0.333 0.125\nZn 0.000 0.000 0.250\nZn 0.333 0.667 0.500\nZn 0.000 0.000 0.625\nZn 0.667 0.333 0.750\nS 0.667 0.333 0.656\nS 0.667 0.333 0.282\nS 0.333 0.667 0.781\nS 0.000 0.000 0.156\nS 0.667 0.333 0.031\nS 0.000 0.000 0.906\nS 0.333 0.667 0.406\nS 0.000 0.000 0.531"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PtCl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.53), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3657", "output": "6.99 6.99 6.99\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nPt 0.000 0.000 0.000\nCl 0.238 0.762 0.762\nCl 0.238 0.762 0.238\nCl 0.762 0.238 0.762\nCl 0.762 0.238 0.238\nCl 0.762 0.762 0.238\nCl 0.238 0.238 0.762"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThIN.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 553 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3942", "output": "4.13 4.13 9.29\n90 90 90\nTh 0.000 0.500 0.877\nTh 0.500 0.000 0.123\nI 0.500 0.000 0.664\nI 0.000 0.500 0.336\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: AlCuTe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.11), 281 cm-1(1.0), 302 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2727", "output": "6.09 6.09 7.42\n114 114 90\nAl 0.750 0.250 0.500\nAl 0.500 0.500 0.000\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nTe 0.367 0.375 0.250\nTe 0.125 0.633 0.750\nTe 0.625 0.117 0.750\nTe 0.883 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbI3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 111 cm-1(0.93), 161 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-176", "output": "8.14 8.14 8.14\n54 54 54\nSb 0.167 0.167 0.167\nSb 0.833 0.833 0.833\nI 0.416 0.077 0.747\nI 0.747 0.416 0.077\nI 0.077 0.747 0.416\nI 0.584 0.923 0.253\nI 0.253 0.584 0.923\nI 0.923 0.253 0.584"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgC2O4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.09), 281 cm-1(0.09), 412 cm-1(0.09), 513 cm-1(0.23), 784 cm-1(0.1), 1296 cm-1(0.27), 1598 cm-1(1.0).\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: BaAg2GeSe4.\nThe space group number is: 23.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 111 cm-1(0.35), 141 cm-1(0.6), 191 cm-1(0.42), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56315", "output": "6.60 6.60 6.60\n101 111 115\nBa 0.000 0.000 0.000\nAg 0.500 0.817 0.317\nAg 0.500 0.183 0.683\nGe 0.000 0.500 0.500\nSe 0.004 0.859 0.473\nSe 0.996 0.470 0.855\nSe 0.614 0.141 0.145\nSe 0.386 0.530 0.527"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NO2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 1638 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31921", "output": "7.38 7.38 7.38\n109 109 109\nN 0.250 0.609 0.359\nN 0.141 0.750 0.891\nN 0.359 0.250 0.609\nN 0.750 0.891 0.141\nN 0.609 0.359 0.250\nN 0.891 0.141 0.750\nO 0.585 0.518 0.271\nO 0.186 0.933 0.915\nO 0.271 0.585 0.518\nO 0.915 0.186 0.933\nO 0.567 0.753 0.982\nO 0.229 0.747 0.314\nO 0.982 0.567 0.753\nO 0.753 0.982 0.567\nO 0.933 0.915 0.186\nO 0.518 0.271 0.585\nO 0.747 0.314 0.229\nO 0.314 0.229 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CaH4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.48), 472 cm-1(1.0), 593 cm-1(0.5), 864 cm-1(0.29), 1166 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8608", "output": "4.46 4.46 8.01\n106 106 90\nRb 0.648 0.648 0.296\nRb 0.352 0.352 0.704\nCa 0.000 0.000 0.000\nH 0.500 0.000 0.000\nH -0.000 0.500 0.000\nH 0.843 0.843 0.687\nH 0.157 0.157 0.313"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 653 cm-1(0.09), 774 cm-1(0.53), 884 cm-1(1.0), 1126 cm-1(0.12), 1759 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33885", "output": "4.44 4.07 9.67\n90 128 90\nC 0.311 0.282 0.199\nC 0.189 0.782 0.301\nC 0.689 0.718 0.801\nC 0.811 0.218 0.699\nO 0.406 0.384 0.115\nO 0.094 0.884 0.385\nO 0.594 0.616 0.885\nO 0.906 0.116 0.615\nO 0.224 0.446 0.292\nO 0.276 0.946 0.208\nO 0.776 0.554 0.708\nO 0.724 0.054 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiB6C.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 462 cm-1(0.33), 513 cm-1(0.21), 593 cm-1(0.56), 714 cm-1(0.14), 764 cm-1(0.16), 804 cm-1(0.21), 915 cm-1(0.07), 1025 cm-1(0.08), 1126 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56219", "output": "4.71 5.31 5.31\n115 90 90\nLi 0.500 0.528 0.116\nLi 0.500 0.116 0.528\nB 0.817 0.258 0.258\nB 0.694 0.902 0.098\nB 0.694 0.098 0.902\nB 0.183 0.743 0.743\nB 0.000 0.333 0.993\nB 0.306 0.098 0.902\nB 0.000 0.008 0.669\nB 0.000 0.993 0.333\nB 0.306 0.902 0.098\nB 0.183 0.258 0.258\nB 0.000 0.669 0.008\nB 0.817 0.743 0.743\nC 0.646 0.502 0.502\nC 0.354 0.502 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuRhO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0), 663 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1792", "output": "5.99 5.99 5.99\n30 30 30\nCu 0.000 0.000 0.000\nRh 0.500 0.500 0.500\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: PS.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.17), 402 cm-1(1.0), 432 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4313", "output": "6.63 6.63 8.78\n80 80 84\nP 0.198 0.794 0.436\nP 0.206 0.802 0.064\nP 0.802 0.206 0.564\nP 0.794 0.198 0.936\nP 0.547 0.762 0.130\nP 0.238 0.453 0.370\nP 0.453 0.238 0.870\nP 0.762 0.547 0.630\nS 0.547 0.453 0.250\nS 0.453 0.547 0.750\nS 0.048 0.952 0.250\nS 0.952 0.048 0.750\nS 0.495 0.899 0.337\nS 0.101 0.505 0.163\nS 0.505 0.101 0.663\nS 0.899 0.495 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2GeF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 141 cm-1(0.37), 291 cm-1(0.22), 332 cm-1(0.27), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22716", "output": "5.64 5.64 4.62\n90 90 120\nK 0.333 0.667 0.701\nK 0.667 0.333 0.299\nGe 0.000 0.000 0.000\nF 0.844 0.156 0.778\nF 0.844 0.688 0.778\nF 0.312 0.156 0.778\nF 0.156 0.844 0.222\nF 0.156 0.312 0.222\nF 0.688 0.844 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoPO4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.08), 271 cm-1(0.11), 422 cm-1(0.22), 472 cm-1(0.11), 543 cm-1(0.19), 603 cm-1(0.2), 945 cm-1(1.0), 985 cm-1(0.7).\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: KNbS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.38), 191 cm-1(1.0), 392 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2694", "output": "3.48 3.48 15.54\n90 90 119\nK 0.000 0.000 0.500\nK 0.000 0.000 0.000\nNb 0.000 0.000 0.750\nNb 0.000 0.000 0.250\nS 0.333 0.667 0.650\nS 0.667 0.333 0.150\nS 0.333 0.667 0.850\nS 0.667 0.333 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuCl2O.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.83), 432 cm-1(0.14), 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2053", "output": "3.57 3.68 6.18\n107 106 90\nRu 0.000 0.000 0.000\nCl 0.356 0.856 0.713\nCl 0.644 0.144 0.287\nO 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.43), 201 cm-1(1.0), 261 cm-1(0.31).\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: Cd3AsI3.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 211 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53094", "output": "7.43 4.58 7.75\n90 90 90\nCd 0.397 0.500 0.864\nCd 0.958 0.000 0.685\nCd 0.922 0.500 0.118\nAs 0.053 0.500 0.812\nI 0.074 0.000 0.318\nI 0.553 0.000 0.668\nI 0.552 0.500 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBeSiO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.07), 492 cm-1(0.32), 714 cm-1(0.33), 894 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26379", "output": "5.05 5.16 5.16\n61 61 61\nBa 0.034 0.980 0.980\nBe 0.263 0.253 0.253\nSi 0.514 0.502 0.502\nO 0.447 0.377 0.879\nO 0.887 0.323 0.323\nO 0.447 0.879 0.377\nO 0.268 0.436 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHoSe2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.17), 141 cm-1(0.45), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8772", "output": "7.98 10.61 6.99\n29 55 41\nLi 0.000 0.000 0.000\nLi 0.750 0.500 0.000\nHo 0.250 0.500 0.000\nHo 0.500 0.000 0.000\nSe 0.253 -0.000 0.494\nSe 0.747 0.000 0.506\nSe 0.497 0.500 0.506\nSe 0.003 0.500 0.494"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2SO4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.06), 362 cm-1(0.26), 482 cm-1(0.48), 533 cm-1(0.26), 583 cm-1(0.14), 653 cm-1(0.7), 794 cm-1(0.58), 844 cm-1(0.63), 874 cm-1(0.8), 1075 cm-1(0.93), 1126 cm-1(0.61), 1226 cm-1(0.36), 1286 cm-1(1.0), 1337 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54701", "output": "4.70 4.70 8.57\n65 114 121\nH 0.717 0.538 0.605\nH 0.462 0.283 0.105\nH 0.295 0.759 0.884\nH 0.241 0.705 0.384\nS 0.888 0.930 0.736\nS 0.070 0.112 0.236\nO 0.737 0.712 0.883\nO 0.688 0.753 0.577\nO 0.247 0.312 0.077\nO 0.288 0.263 0.383\nO 0.261 0.959 0.787\nO 0.920 0.277 0.660\nO 0.723 0.080 0.160\nO 0.041 0.739 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2MnC.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37105", "output": "4.16 4.16 4.16\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nC 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAsF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.06), 342 cm-1(0.27), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22583", "output": "5.00 5.00 5.00\n96 96 96\nTl 0.000 0.000 0.000\nAs 0.500 0.500 0.500\nF 0.577 0.204 0.307\nF 0.307 0.577 0.204\nF 0.693 0.423 0.796\nF 0.204 0.307 0.577\nF 0.796 0.693 0.423\nF 0.423 0.796 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0), 663 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1453", "output": "5.94 5.94 5.94\n28 28 28\nAl 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.890 0.890 0.890\nO 0.110 0.110 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.38), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1441", "output": "4.32 4.32 4.32\n60 60 60\nSc 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: BaNaSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0).\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: Ag3PS4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10979", "output": "6.45 6.97 7.62\n90 90 90\nAg 0.936 0.789 0.288\nAg 0.436 0.211 0.212\nAg 0.436 0.211 0.788\nAg 0.936 0.789 0.712\nAg 0.349 0.658 0.500\nAg 0.849 0.342 0.000\nP 0.410 0.699 0.000\nP 0.910 0.301 0.500\nS 0.314 0.853 0.780\nS 0.814 0.147 0.720\nS 0.763 0.565 0.500\nS 0.263 0.435 0.000\nS 0.814 0.147 0.280\nS 0.314 0.853 0.220\nS 0.730 0.691 0.000\nS 0.230 0.309 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SBr.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.14), 191 cm-1(0.17), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3954", "output": "4.13 4.13 13.99\n90 90 105\nS 0.197 0.418 0.954\nS 0.418 0.197 0.046\nS 0.697 0.918 0.546\nS 0.918 0.697 0.454\nBr 0.933 0.051 0.835\nBr 0.051 0.933 0.165\nBr 0.433 0.551 0.665\nBr 0.551 0.433 0.335"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.42), 352 cm-1(1.0), 462 cm-1(0.91), 482 cm-1(0.72), 583 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50250", "output": "5.58 5.58 5.31\n66 113 77\nLi 0.453 0.453 0.750\nLi 0.547 0.547 0.250\nSb 0.892 0.892 0.750\nSb 0.108 0.108 0.250\nO 0.270 0.805 0.765\nO 0.195 0.730 0.265\nO 0.805 0.270 0.735\nO 0.730 0.195 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3S4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 352 cm-1(0.15), 432 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28566", "output": "3.31 3.31 19.79\n85 90 120\nTe 0.589 0.178 0.582\nTe 0.524 0.047 0.777\nMo 0.440 0.880 0.025\nMo 0.223 0.446 0.679\nMo 0.670 0.341 0.337\nS 0.311 0.622 0.414\nS 0.799 0.599 0.947\nS 0.747 0.495 0.103\nS 0.363 0.726 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgF5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.23), 261 cm-1(0.66), 362 cm-1(1.0), 412 cm-1(0.7), 492 cm-1(0.72), 543 cm-1(0.65).\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: BH6CN3F4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.09), 432 cm-1(0.85), 985 cm-1(1.0), 1055 cm-1(0.35), 1568 cm-1(0.16), 1648 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33800", "output": "5.12 5.12 5.12\n92 92 92\nB 0.421 0.421 0.421\nH 0.744 0.979 0.297\nH 0.979 0.744 0.297\nH 0.297 0.979 0.744\nH 0.979 0.297 0.744\nH 0.297 0.744 0.979\nH 0.744 0.297 0.979\nC 0.009 0.009 0.009\nN 0.905 0.905 0.217\nN 0.905 0.217 0.905\nN 0.217 0.905 0.905\nF 0.466 0.466 0.155\nF 0.466 0.155 0.466\nF 0.155 0.466 0.466\nF 0.587 0.587 0.587"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCuSb.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16643", "output": "4.50 4.50 7.39\n90 90 119\nYb 0.000 0.000 0.267\nYb 0.000 0.000 0.767\nCu 0.667 0.333 0.444\nCu 0.333 0.667 0.944\nSb 0.333 0.667 0.538\nSb 0.667 0.333 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrSn.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39498", "output": "5.56 5.56 5.56\n60 60 60\nBa 0.000 0.000 0.000\nSr 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: Na4CO4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.18), 191 cm-1(0.13), 251 cm-1(0.18), 291 cm-1(0.24), 332 cm-1(0.2), 382 cm-1(0.25), 613 cm-1(0.12), 884 cm-1(0.99), 915 cm-1(1.0), 945 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7778", "output": "5.39 5.25 5.27\n119 112 90\nNa 0.466 0.748 0.682\nNa 0.534 0.066 0.318\nNa 0.882 0.490 0.264\nNa 0.118 0.226 0.736\nC -0.000 0.774 -0.000\nO 0.110 0.842 0.831\nO 0.890 0.011 0.169\nO 0.215 0.726 0.227\nO 0.785 0.499 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo2WS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.47), 231 cm-1(1.0), 402 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28542", "output": "3.44 3.44 20.54\n94 90 119\nTe 0.360 0.720 0.427\nTe 0.751 0.502 0.601\nTe 0.812 0.624 0.784\nTe 0.299 0.598 0.245\nMo 0.222 0.444 0.013\nMo 0.663 0.326 0.336\nW 0.448 0.896 0.692\nS 0.531 0.062 0.940\nS 0.580 0.160 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3BiN.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.18), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22653", "output": "5.22 5.22 5.22\n90 90 90\nSr 0.500 0.500 0.000\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nBi 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: GaCuI4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.2), 201 cm-1(1.0).\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: SmBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 281 cm-1(1.0), 412 cm-1(0.31), 442 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26329", "output": "3.93 3.93 9.02\n90 90 90\nSm 0.000 0.000 0.000\nBi 0.500 0.500 0.283\nBi 0.500 0.500 0.717\nCl 0.000 0.000 0.500\nO 0.500 0.000 0.841\nO 0.000 0.500 0.841\nO 0.000 0.500 0.159\nO 0.500 0.000 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTmS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1618", "output": "6.97 6.97 6.97\n32 32 32\nNa 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nS 0.258 0.258 0.258\nS 0.742 0.742 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb2O4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.23), 261 cm-1(0.15), 372 cm-1(1.0), 402 cm-1(0.4), 693 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10039", "output": "6.80 6.80 6.82\n92 118 118\nMg 0.250 0.125 0.875\nMg 0.750 0.875 0.125\nSb 0.066 0.587 0.005\nSb 0.582 0.995 0.560\nSb 0.435 0.440 0.523\nSb 0.917 0.478 0.412\nO 0.003 0.246 0.293\nO 0.953 0.707 0.209\nO 0.498 0.790 0.244\nO 0.525 0.254 0.219\nO 0.466 0.271 0.746\nO 0.974 0.194 0.728\nO 0.546 0.756 0.754\nO 0.034 0.780 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiSe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.28), 261 cm-1(1.0), 352 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2928", "output": "4.58 4.58 7.47\n90 90 90\nRb 0.000 0.500 0.342\nRb 0.500 0.000 0.658\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.000\nSe 0.500 0.000 0.181\nSe 0.000 0.500 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pt.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12137", "output": "7.09 7.09 5.72\n90 90 120\nBi 0.333 1.000 0.265\nBi 1.000 0.667 0.735\nBi 0.667 0.000 0.735\nBi 0.667 0.667 0.265\nBi 0.333 0.333 0.735\nBi 0.000 0.333 0.265\nPt 0.667 0.333 0.000\nPt 0.000 0.000 0.000\nPt 0.333 0.667 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSe2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 342 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-231", "output": "6.84 6.84 6.84\n28 28 28\nMo 0.333 0.333 0.333\nSe 0.582 0.582 0.582\nSe 0.751 0.751 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSeBr.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 90 cm-1(0.45), 141 cm-1(0.27), 171 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32778", "output": "4.15 8.30 10.59\n90 90 90\nBi 0.250 0.867 0.133\nBi 0.250 0.367 0.367\nBi 0.750 0.633 0.633\nBi 0.750 0.133 0.867\nSe 0.750 0.317 0.549\nSe 0.250 0.183 0.049\nSe 0.250 0.683 0.451\nSe 0.750 0.817 0.951\nBr 0.750 0.020 0.313\nBr 0.750 0.520 0.187\nBr 0.250 0.980 0.687\nBr 0.250 0.480 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.13), 191 cm-1(0.09), 241 cm-1(0.1), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28586", "output": "3.41 3.41 38.51\n90 90 119\nTe 0.333 0.667 0.331\nTe 0.333 0.667 0.706\nTe 0.333 0.667 0.233\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.513\nS 0.667 0.333 0.055\nS 0.667 0.333 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SrP4O12.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.08), 482 cm-1(0.37), 673 cm-1(0.12), 754 cm-1(0.07), 905 cm-1(1.0), 1055 cm-1(0.18), 1206 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24465", "output": "7.30 7.30 7.30\n91 118 118\nK -0.000 0.327 0.327\nK 0.000 0.673 0.673\nSr 0.500 0.750 0.250\nP 0.067 0.879 0.260\nP 0.619 0.740 0.807\nP 0.381 0.188 0.121\nP 0.933 0.193 0.812\nO 0.437 0.025 0.078\nO 0.202 0.770 0.355\nO 0.563 0.641 0.588\nO 0.053 0.412 0.975\nO 0.947 0.922 0.359\nO 0.745 0.007 0.867\nO 0.585 0.432 0.230\nO 0.255 0.122 0.262\nO 0.861 0.738 0.993\nO 0.139 0.133 0.878\nO 0.415 0.645 0.847\nO 0.798 0.153 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3S8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.63), 372 cm-1(0.92), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28669", "output": "3.19 3.19 35.76\n90 90 120\nMo 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nS 0.333 0.667 0.326\nS 0.333 0.667 0.701\nS 0.667 0.333 0.050\nS 0.667 0.333 0.426\nS 0.667 0.333 0.138\nS 0.667 0.333 0.514\nS 0.333 0.667 0.238\nS 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Ca2MgSi2N6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.13), 221 cm-1(0.18), 271 cm-1(0.31), 322 cm-1(0.17), 372 cm-1(0.42), 412 cm-1(0.57), 452 cm-1(0.2), 482 cm-1(1.0), 533 cm-1(0.15), 653 cm-1(0.66), 704 cm-1(0.6), 754 cm-1(0.73), 784 cm-1(0.97).\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: NbCu3Te4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 161 cm-1(0.45), 251 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36721", "output": "5.98 5.98 5.98\n90 90 90\nNb 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.000 0.500 0.000\nCu 0.500 0.000 0.000\nTe 0.741 0.741 0.259\nTe 0.741 0.259 0.741\nTe 0.259 0.741 0.741\nTe 0.259 0.259 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO3.\nThe space group number is: 52.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 271 cm-1(0.58), 322 cm-1(0.12), 402 cm-1(1.0), 503 cm-1(0.72), 543 cm-1(0.81), 563 cm-1(0.9), 593 cm-1(0.54), 653 cm-1(0.42), 724 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23439", "output": "5.20 4.82 8.49\n90 90 90\nTe 0.000 0.000 0.099\nTe 0.000 0.500 0.415\nTe 0.500 0.000 0.915\nTe 0.500 0.500 0.599\nO 0.143 0.250 0.257\nO 0.185 0.282 0.581\nO 0.185 0.218 0.933\nO 0.315 0.718 0.433\nO 0.315 0.782 0.081\nO 0.357 0.750 0.757\nO 0.643 0.250 0.757\nO 0.685 0.218 0.081\nO 0.685 0.282 0.433\nO 0.815 0.782 0.933\nO 0.815 0.718 0.581\nO 0.857 0.750 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.14), 472 cm-1(0.1), 663 cm-1(0.68), 714 cm-1(1.0).\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: LiSi2NiO6.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 211 cm-1(0.14), 342 cm-1(0.27), 442 cm-1(0.11), 583 cm-1(0.24), 714 cm-1(0.23), 824 cm-1(1.0), 884 cm-1(0.56), 1065 cm-1(0.7), 1106 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46868", "output": "5.35 5.38 5.50\n89 90 119\nLi 0.000 -0.000 0.000\nSi 0.000 0.500 0.668\nSi 0.500 0.500 0.332\nNi 0.500 0.000 -0.000\nO 0.152 0.788 0.837\nO 0.241 0.483 0.500\nO 0.636 0.788 0.163\nO 0.364 0.212 0.163\nO 0.759 0.517 0.500\nO 0.848 0.212 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W3Se4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.06), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28572", "output": "3.40 3.40 29.65\n90 90 119\nTe 0.333 0.666 0.411\nTe 0.333 0.666 0.283\nW 0.333 0.667 0.113\nW 0.333 0.667 0.581\nW 0.667 0.333 0.347\nSe 0.667 0.333 0.058\nSe 0.667 0.333 0.525\nSe 0.667 0.333 0.169\nSe 0.667 0.333 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2S.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1171", "output": "4.61 4.61 4.61\n60 60 60\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KErTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0).\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: Li2HfO3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 281 cm-1(0.23), 342 cm-1(0.27), 382 cm-1(0.8), 482 cm-1(0.82), 553 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44993", "output": "7.97 7.97 5.26\n132 75 149\nLi 0.953 0.268 0.609\nLi 0.050 0.735 0.391\nHf 0.501 0.501 0.500\nO 0.604 0.319 0.460\nO 0.001 0.001 0.500\nO 0.398 0.684 0.540"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2Ru.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 251 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2121", "output": "3.03 5.49 6.26\n90 90 90\nAs 0.500 0.329 0.866\nAs 0.500 0.671 0.134\nAs 0.000 0.171 0.366\nAs 0.000 0.829 0.634\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: TeO2.\nThe space group number is: 61.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 141 cm-1(0.08), 251 cm-1(0.66), 281 cm-1(1.0), 382 cm-1(0.17), 412 cm-1(0.11), 503 cm-1(0.66), 633 cm-1(0.51), 653 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12071", "output": "5.46 5.72 11.83\n90 90 90\nTe 0.021 0.129 0.121\nTe 0.979 0.629 0.379\nTe 0.479 0.871 0.621\nTe 0.979 0.871 0.879\nTe 0.479 0.629 0.121\nTe 0.021 0.371 0.621\nTe 0.521 0.129 0.379\nTe 0.521 0.371 0.879\nO 0.855 0.665 0.531\nO 0.355 0.835 0.469\nO 0.145 0.165 0.969\nO 0.645 0.335 0.031\nO 0.718 0.423 0.326\nO 0.855 0.835 0.031\nO 0.355 0.665 0.969\nO 0.218 0.423 0.174\nO 0.718 0.077 0.826\nO 0.782 0.923 0.326\nO 0.282 0.577 0.674\nO 0.782 0.577 0.826\nO 0.282 0.923 0.174\nO 0.218 0.077 0.674\nO 0.645 0.165 0.531\nO 0.145 0.335 0.469"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.94), 362 cm-1(1.0), 412 cm-1(0.58), 442 cm-1(0.57), 603 cm-1(0.28), 754 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48017", "output": "2.88 4.56 4.37\n90 90 90\nFe 0.000 0.711 0.003\nFe 0.500 0.289 0.503\nO 0.000 0.429 0.717\nO 0.500 0.571 0.217\nF 0.500 0.930 0.780\nF 0.000 0.070 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrSiO4.\nThe space group number is: 95.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.26), 382 cm-1(0.4), 442 cm-1(0.51), 482 cm-1(0.55), 563 cm-1(0.21), 704 cm-1(0.74), 724 cm-1(1.0), 844 cm-1(0.24), 894 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47766", "output": "5.66 5.66 7.98\n90 90 90\nLi 0.000 0.222 0.000\nLi 0.000 0.778 0.500\nLi 0.222 0.000 0.250\nLi 0.778 0.000 0.750\nCr 0.235 0.500 0.250\nCr 0.500 0.235 0.000\nCr 0.500 0.765 0.500\nCr 0.765 0.500 0.750\nSi 0.745 0.745 0.125\nSi 0.745 0.255 0.375\nSi 0.255 0.745 0.875\nSi 0.255 0.255 0.625\nO 0.740 0.987 0.010\nO 0.740 0.013 0.490\nO 0.740 0.503 1.000\nO 0.740 0.497 0.500\nO 0.497 0.740 0.750\nO 0.497 0.260 0.750\nO 0.503 0.740 0.250\nO 0.987 0.740 0.240\nO 0.260 0.503 0.000\nO 0.260 0.497 0.500\nO 0.260 0.013 0.510\nO 0.260 0.987 0.990\nO 0.013 0.260 0.740\nO 0.987 0.260 0.260\nO 0.503 0.260 0.250\nO 0.013 0.740 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiTeO4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.28), 271 cm-1(0.16), 312 cm-1(1.0), 352 cm-1(0.2), 503 cm-1(0.23), 623 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12056", "output": "4.73 9.61 9.09\n18 33 37\nNi 0.500 0.500 0.500\nTe 0.500 0.000 0.500\nO 0.215 0.000 0.247\nO 0.281 0.500 0.228\nO 0.785 -0.000 0.753\nO 0.719 0.500 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAl2Si2O8.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.09), 442 cm-1(0.27), 543 cm-1(0.21), 593 cm-1(0.11), 643 cm-1(0.14), 884 cm-1(1.0), 1126 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35118", "output": "5.34 5.34 7.87\n90 90 120\nBa 0.000 0.000 0.000\nAl 0.333 0.667 0.706\nAl 0.667 0.333 0.294\nSi 0.333 0.667 0.284\nSi 0.667 0.333 0.716\nO 0.333 0.667 0.487\nO 0.667 0.333 0.513\nO 0.575 0.564 0.794\nO 0.989 0.425 0.794\nO 0.436 0.011 0.794\nO 0.425 0.436 0.206\nO 0.011 0.575 0.206\nO 0.564 0.989 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(1.0), 603 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8064", "output": "6.03 6.03 6.03\n31 31 31\nSc 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.893 0.893 0.893\nO 0.107 0.107 0.107"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSe.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 131 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-299", "output": "4.21 4.52 11.78\n90 90 90\nSn 0.750 0.386 0.621\nSn 0.250 0.614 0.379\nSn 0.250 0.886 0.879\nSn 0.750 0.114 0.121\nSe 0.750 0.028 0.355\nSe 0.250 0.972 0.645\nSe 0.250 0.528 0.145\nSe 0.750 0.472 0.855"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaN3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.59), 221 cm-1(1.0), 623 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79549", "output": "3.57 3.58 6.74\n52 58 60\nNa 0.875 0.125 -0.000\nN 0.875 0.125 0.500\nN 0.692 0.041 0.724\nN 0.058 0.209 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBi2O4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.45), 181 cm-1(0.42), 211 cm-1(0.37), 342 cm-1(1.0), 382 cm-1(0.79), 492 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9802", "output": "6.84 6.84 6.94\n120 120 88\nMg 0.625 0.875 0.750\nMg 0.375 0.125 0.250\nBi 0.938 0.438 0.438\nBi -0.000 0.000 0.562\nBi 0.062 0.562 0.062\nBi 0.500 0.500 0.938\nO 0.264 0.763 0.017\nO 0.253 0.254 0.490\nO 0.737 0.236 0.483\nO 0.747 0.746 0.983\nO 0.263 0.764 0.509\nO 0.754 0.753 0.517\nO 0.246 0.247 0.009\nO 0.736 0.237 -0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2NiO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.15), 392 cm-1(0.37), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7881", "output": "2.80 3.75 5.02\n111 106 90\nLi 0.303 0.803 0.607\nLi 0.697 0.197 0.393\nNi -0.000 0.500 -0.000\nO 0.357 0.357 0.714\nO 0.643 0.643 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N.\nThe space group number is: 205.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.7), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25172", "output": "5.47 5.47 5.47\n90 90 90\nN 0.059 0.059 0.059\nN 0.441 0.941 0.559\nN 0.559 0.441 0.941\nN 0.941 0.559 0.441\nN 0.941 0.941 0.941\nN 0.559 0.059 0.441\nN 0.441 0.559 0.059\nN 0.059 0.441 0.559"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAg2F4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 241 cm-1(0.37), 302 cm-1(0.12), 452 cm-1(0.12), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52214", "output": "5.04 6.16 5.04\n65 90 114\nLi 0.000 0.000 0.000\nAg 0.750 0.500 0.750\nAg 0.500 0.000 0.500\nF 0.832 0.180 0.722\nF 0.722 0.820 0.348\nF 0.348 0.180 0.098\nF 0.098 0.820 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CBrN.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.43), 121 cm-1(0.69), 362 cm-1(0.36), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5437", "output": "3.93 5.76 5.71\n90 90 90\nC 0.500 0.453 0.500\nC 0.000 0.547 0.000\nBr 0.500 0.143 0.500\nBr 0.000 0.857 0.000\nN 0.000 0.344 0.000\nN 0.500 0.656 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5MnOF5.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(1.0), 422 cm-1(0.61), 452 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48594", "output": "3.22 3.22 14.64\n90 89 120\nLi 0.333 0.667 0.339\nLi 0.333 0.667 0.658\nLi 0.667 0.333 0.179\nLi 0.667 0.333 0.498\nLi 0.667 0.333 0.819\nMn 0.333 0.667 0.992\nO 0.667 0.333 0.953\nF 0.333 0.667 0.466\nF 0.333 0.667 0.147\nF 0.333 0.667 0.785\nF 0.667 0.333 0.306\nF 0.667 0.333 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSeS3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28670", "output": "3.22 3.22 33.60\n90 90 120\nMo 0.333 0.667 0.096\nMo 0.667 0.333 0.659\nW 0.333 0.667 0.467\nW 0.667 0.333 0.281\nSe 0.333 0.667 0.710\nSe 0.333 0.667 0.608\nS 0.333 0.667 0.328\nS 0.667 0.333 0.050\nS 0.667 0.333 0.420\nS 0.667 0.333 0.142\nS 0.667 0.333 0.513\nS 0.333 0.667 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSb3P2O10.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.14), 131 cm-1(0.28), 201 cm-1(0.3), 231 cm-1(0.32), 271 cm-1(0.31), 372 cm-1(0.1), 432 cm-1(0.2), 452 cm-1(0.22), 472 cm-1(0.28), 503 cm-1(0.22), 583 cm-1(0.36), 864 cm-1(0.89), 915 cm-1(0.43), 945 cm-1(1.0), 995 cm-1(0.57), 1085 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50706", "output": "5.34 6.82 7.16\n112 109 95\nLi 0.920 0.396 0.892\nSb 0.554 0.470 0.332\nSb -0.077 -0.001 0.048\nSb 0.366 0.134 0.781\nP 0.622 0.988 0.388\nP 0.317 0.577 0.721\nO 0.735 0.063 0.640\nO 0.480 0.825 0.864\nO 0.452 0.748 0.259\nO 0.263 0.519 0.475\nO 0.049 0.535 0.744\nO 0.238 0.294 0.035\nO 0.732 0.241 0.046\nO 0.518 0.446 0.805\nO 0.879 0.020 0.331\nO 0.435 0.135 0.327"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiB3O6.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.08), 422 cm-1(0.09), 693 cm-1(0.2), 794 cm-1(0.35), 925 cm-1(0.4), 1075 cm-1(0.16), 1176 cm-1(0.55), 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12517", "output": "4.38 4.38 6.55\n78 78 67\nBi 0.016 -0.016 0.000\nB 0.698 0.302 0.500\nB 0.800 0.698 0.695\nB 0.302 0.200 0.305\nO 0.915 0.506 0.877\nO 0.383 0.333 0.446\nO 0.667 0.617 0.554\nO 0.791 0.026 0.681\nO 0.974 0.209 0.319\nO 0.494 0.085 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4SnO3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 191 cm-1(0.2), 271 cm-1(0.2), 442 cm-1(1.0), 503 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50514", "output": "10.21 10.21 6.98\n82 97 38\nRb 0.598 0.722 0.809\nRb 0.458 0.487 0.722\nRb 0.037 0.063 0.742\nRb 0.348 0.233 0.880\nRb 0.278 0.402 0.309\nRb 0.513 0.542 0.222\nRb 0.937 0.963 0.242\nRb 0.767 0.652 0.380\nSn 0.875 0.847 0.722\nSn 0.153 0.125 0.222\nO 0.165 0.685 0.947\nO 0.034 0.648 0.542\nO 0.315 0.835 0.447\nO 0.352 0.966 0.042\nO 0.709 0.151 0.528\nO 0.849 0.291 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2SeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.08), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28905", "output": "3.31 3.31 37.69\n89 90 120\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.521\nW 0.333 0.667 0.094\nW 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 0.327\nSe 0.333 0.667 0.237\nS 0.333 0.667 0.698\nS 0.667 0.333 0.053\nS 0.667 0.333 0.135\nS 0.333 0.667 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNO2.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.14), 1206 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78841", "output": "4.73 4.73 3.95\n65 65 77\nK 0.016 0.016 0.001\nN 0.482 0.482 0.536\nO 0.773 0.409 0.426\nO 0.409 0.773 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHoS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1507", "output": "6.98 6.98 6.98\n32 32 32\nNa 0.500 0.500 0.500\nHo 0.000 0.000 0.000\nS 0.743 0.743 0.743\nS 0.257 0.257 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.14), 362 cm-1(0.23), 503 cm-1(0.2), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36446", "output": "5.22 5.22 6.41\n114 114 90\nBe 0.750 0.250 0.500\nBe 0.500 0.500 0.000\nGe 0.250 0.750 0.500\nGe 0.000 0.000 0.000\nP 0.845 0.875 0.250\nP 0.405 0.375 0.250\nP 0.125 0.595 0.750\nP 0.625 0.155 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbAsO3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.27), 302 cm-1(0.07), 402 cm-1(0.57), 482 cm-1(0.67), 573 cm-1(1.0), 593 cm-1(0.49), 653 cm-1(0.76), 683 cm-1(0.69), 714 cm-1(0.19).\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: MgF2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 291 cm-1(0.83), 322 cm-1(0.72), 503 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78513", "output": "2.81 3.75 3.20\n90 90 112\nMg 0.012 0.024 0.500\nF 0.564 0.127 0.000\nF 0.299 0.598 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2C.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0), 462 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-521", "output": "3.32 3.32 5.63\n90 90 120\nSc 0.667 0.333 0.281\nSc 0.333 0.667 0.719\nC 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCoO2.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.62), 121 cm-1(0.69), 191 cm-1(0.16), 261 cm-1(0.56), 291 cm-1(1.0), 422 cm-1(0.34), 482 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11766", "output": "5.80 5.80 6.83\n90 90 120\nBa 0.653 0.653 0.000\nBa 0.000 0.347 0.667\nBa 0.347 0.000 0.333\nCo 0.606 0.606 0.500\nCo -0.000 0.394 0.167\nCo 0.394 -0.000 0.833\nO 0.139 0.699 0.971\nO 0.560 0.861 0.637\nO 0.301 0.440 0.304\nO 0.699 0.139 0.029\nO 0.861 0.560 0.363\nO 0.440 0.301 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAg2.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 151 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14793", "output": "7.82 7.82 2.92\n90 90 120\nGa 0.667 0.333 0.000\nGa 0.333 0.667 0.000\nGa 0.000 0.000 0.500\nAg -0.000 0.695 0.000\nAg 0.305 0.305 0.000\nAg 0.695 -0.000 0.000\nAg 0.361 -0.000 0.500\nAg 0.639 0.639 0.500\nAg -0.000 0.361 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BiBr.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69329", "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\nBr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2Se2S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.24), 342 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28474", "output": "3.36 3.36 26.11\n90 90 119\nTe 0.665 0.331 0.525\nTe 0.667 0.335 0.672\nMo 0.666 0.332 0.342\nW 0.334 0.668 0.101\nW 0.333 0.667 0.599\nSe 0.667 0.334 0.037\nSe 0.668 0.335 0.165\nS 0.334 0.667 0.399\nS 0.333 0.665 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAlO3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.14), 352 cm-1(1.0), 653 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4567", "output": "3.47 3.47 11.49\n90 90 119\nY 0.000 0.000 0.500\nY 0.000 0.000 0.000\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750\nO 0.333 0.667 0.591\nO 0.667 0.333 0.091\nO 0.667 0.333 0.409\nO 0.333 0.667 0.909\nO 0.000 0.000 0.750\nO 0.000 0.000 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4WO4.\nThe space group number is: 87.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 231 cm-1(0.16), 352 cm-1(0.55), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42416", "output": "4.87 5.60 5.60\n100 115 64\nNa 0.412 0.389 0.214\nNa 0.198 0.214 0.611\nNa 0.802 0.786 0.389\nNa 0.588 0.611 0.786\nW 0.000 0.000 0.000\nO 0.917 0.337 0.172\nO 0.745 0.172 0.663\nO 0.255 0.828 0.337\nO 0.083 0.663 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnP2HO8.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.21), 322 cm-1(0.34), 402 cm-1(0.23), 503 cm-1(0.26), 583 cm-1(0.14), 864 cm-1(1.0), 945 cm-1(0.7), 1005 cm-1(0.25), 1035 cm-1(0.39), 1296 cm-1(0.18), 1749 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42332", "output": "4.75 8.25 7.55\n90 104 90\nLi 0.365 0.637 0.903\nLi 0.635 0.137 0.097\nLi 0.854 0.861 0.403\nLi 0.146 0.361 0.597\nMn 0.252 -0.001 0.747\nMn 0.748 0.499 0.253\nP 0.881 0.855 0.005\nP 0.119 0.355 0.995\nP 0.378 0.642 0.511\nP 0.622 0.142 0.489\nH 0.771 0.491 0.760\nH 0.229 0.991 0.240\nO 0.882 0.335 0.102\nO 0.118 0.835 0.898\nO 0.992 0.444 0.807\nO 0.867 0.027 0.599\nO 0.741 0.308 0.456\nO 0.008 0.944 0.193\nO 0.613 0.663 0.400\nO 0.259 0.808 0.544\nO 0.762 0.692 0.046\nO 0.638 0.973 0.904\nO 0.499 0.552 0.694\nO 0.387 0.163 0.600\nO 0.238 0.192 0.954\nO 0.362 0.473 0.096\nO 0.501 0.052 0.306\nO 0.133 0.527 0.401"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiGeN2O.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.1), 332 cm-1(0.11), 402 cm-1(0.18), 774 cm-1(1.0), 824 cm-1(0.79), 894 cm-1(0.64), 945 cm-1(0.24).\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: NaPrS2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.27), 191 cm-1(1.0), 221 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53466", "output": "5.75 5.75 7.20\n113 113 90\nNa 0.749 0.248 0.499\nNa 0.499 0.497 0.999\nPr 0.999 0.997 -0.001\nPr 0.249 0.747 0.499\nS 0.759 0.757 0.519\nS 0.009 0.507 0.019\nS 0.239 0.238 0.480\nS 0.489 0.988 0.980"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BC2N.\nThe space group number is: 17.\nThe infrared (IR) spectrum shows main peaks at: 744 cm-1(0.17), 844 cm-1(0.52), 905 cm-1(0.29), 1025 cm-1(0.17), 1095 cm-1(0.56), 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8703", "output": "3.60 3.61 3.65\n90 90 90\nB 0.747 0.500 0.000\nB 0.253 0.000 0.000\nC 0.745 0.000 0.500\nC 0.255 0.500 0.500\nC 0.500 0.750 0.743\nC 0.500 0.250 0.257\nN 0.000 0.250 0.742\nN 0.000 0.750 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBr3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.27), 131 cm-1(0.37), 151 cm-1(1.0), 201 cm-1(0.3).\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: InS.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 261 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3414", "output": "4.00 4.51 10.82\n90 90 90\nIn 0.500 0.380 0.620\nIn 0.500 0.620 0.380\nIn 0.000 0.880 0.880\nIn 0.000 0.120 0.120\nS 0.500 0.519 0.848\nS 0.500 0.481 0.152\nS 0.000 0.019 0.652\nS 0.000 0.981 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 151 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33828", "output": "10.46 10.46 3.91\n90 90 120\nLu 0.333 0.667 0.750\nLu 0.667 0.333 0.250\nI 0.208 0.416 0.250\nI 0.584 0.792 0.250\nI 0.208 0.792 0.250\nI 0.792 0.584 0.750\nI 0.416 0.208 0.750\nI 0.792 0.208 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdS.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0).\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: ZnSnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.26), 291 cm-1(0.41), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7786", "output": "5.56 5.56 5.56\n54 54 54\nZn 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.248 0.898 0.608\nF 0.898 0.608 0.248\nF 0.392 0.752 0.102\nF 0.102 0.392 0.752\nF 0.752 0.102 0.392\nF 0.608 0.248 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AgSb.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 121 cm-1(0.52), 161 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2613", "output": "6.27 6.64 6.64\n103 90 90\nK 0.250 0.677 0.023\nK 0.750 0.323 0.977\nK 0.250 0.023 0.677\nK 0.750 0.977 0.323\nAg 0.000 0.500 0.500\nAg 0.500 0.500 0.500\nSb 0.250 0.231 0.231\nSb 0.750 0.769 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BNCl2.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 593 cm-1(0.05), 1307 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12481", "output": "6.05 6.05 6.05\n93 93 93\nB 0.189 0.933 0.874\nB 0.874 0.189 0.933\nB 0.933 0.874 0.189\nN 0.817 0.063 0.119\nN 0.119 0.817 0.063\nN 0.063 0.119 0.817\nCl 0.409 0.851 0.721\nCl 0.721 0.409 0.851\nCl 0.851 0.721 0.409\nCl 0.597 0.140 0.267\nCl 0.267 0.597 0.140\nCl 0.140 0.267 0.597"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuF2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.06), 332 cm-1(1.0), 442 cm-1(0.65), 533 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52234", "output": "2.90 2.90 6.74\n64 64 60\nLi -0.000 -0.000 0.500\nCu 0.000 0.000 0.000\nF 0.790 0.790 0.316\nF 0.210 0.210 0.684"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Hf2O5.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 241 cm-1(0.59), 302 cm-1(0.18), 583 cm-1(1.0), 814 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41602", "output": "3.98 3.98 8.00\n90 90 90\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nHf 0.500 0.500 0.252\nHf 0.500 0.500 0.748\nO 0.500 0.000 0.200\nO 0.500 0.000 0.800\nO 0.500 0.500 0.500\nO 0.000 0.500 0.200\nO 0.000 0.500 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 503 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52263", "output": "3.64 6.57 3.64\n106 60 106\nSm 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.110 0.330 0.110\nO 0.890 0.670 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe2S4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28557", "output": "3.24 3.24 19.47\n99 90 120\nMo 0.309 0.618 0.017\nMo 0.448 0.896 0.682\nW 0.576 0.152 0.343\nSe 0.723 0.446 0.592\nSe 0.840 0.680 0.771\nS 0.297 0.593 0.425\nS 0.589 0.178 0.935\nS 0.696 0.392 0.098\nS 0.189 0.378 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 322 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49935", "output": "4.28 4.28 5.17\n90 90 120\nSr 0.667 0.333 0.062\nSr 0.333 0.667 0.562\nO 0.667 0.333 0.563\nO 0.333 0.667 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1321", "output": "3.65 3.65 3.65\n60 60 60\nBe 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: Sb2Te2Se.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.36), 151 cm-1(1.0).\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: PtSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-128", "output": "3.78 3.78 5.19\n90 90 120\nPt 0.000 0.000 0.000\nSe 0.667 0.333 0.252\nSe 0.333 0.667 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 281 cm-1(1.0), 412 cm-1(0.36), 452 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26420", "output": "3.91 3.91 9.23\n90 90 90\nY 0.000 0.000 0.000\nBi 0.500 0.500 0.271\nBi 0.500 0.500 0.729\nBr 0.000 0.000 0.500\nO 0.000 0.500 0.149\nO 0.500 0.000 0.851\nO 0.000 0.500 0.851\nO 0.500 0.000 0.149"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2Cl2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.17), 221 cm-1(1.0), 271 cm-1(0.83), 302 cm-1(0.53), 342 cm-1(0.28), 563 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5338", "output": "6.30 6.43 6.68\n79 68 60\nNb 0.870 0.260 0.000\nNb 0.130 0.740 -0.000\nS 0.846 0.000 0.329\nS 0.154 -0.000 0.671\nS 0.347 0.000 0.857\nS 0.653 -0.000 0.143\nCl 0.015 0.415 0.233\nCl 0.570 0.415 0.767\nCl 0.985 0.585 0.767\nCl 0.430 0.585 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MgH4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 573 cm-1(1.0), 653 cm-1(0.24), 693 cm-1(0.68), 985 cm-1(0.07), 1186 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3720", "output": "4.00 4.00 7.31\n105 105 89\nK 0.645 0.645 0.291\nK 0.355 0.355 0.709\nMg 0.000 0.000 0.000\nH 0.500 0.000 -0.000\nH 0.000 0.500 -0.000\nH 0.851 0.851 0.701\nH 0.149 0.149 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmCuPb.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17789", "output": "4.57 4.57 7.29\n90 90 120\nTm 0.000 0.000 0.006\nTm 0.000 0.000 0.506\nCu 0.667 0.333 0.673\nCu 0.333 0.667 0.173\nPb 0.333 0.667 0.775\nPb 0.667 0.333 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlSiO4.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 342 cm-1(0.12), 462 cm-1(0.37), 533 cm-1(0.12), 663 cm-1(0.1), 935 cm-1(1.0), 955 cm-1(0.88), 1075 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27529", "output": "7.39 7.39 7.39\n90 90 90\nNa 0.230 0.270 0.730\nNa 0.270 0.730 0.230\nNa 0.730 0.230 0.270\nNa 0.770 0.770 0.770\nAl 0.715 0.785 0.215\nAl 0.785 0.215 0.715\nAl 0.215 0.715 0.785\nAl 0.285 0.285 0.285\nSi 0.023 0.023 0.023\nSi 0.477 0.977 0.523\nSi 0.523 0.477 0.977\nSi 0.977 0.523 0.477\nO 0.351 0.851 0.649\nO 0.149 0.149 0.149\nO 0.628 0.666 0.026\nO 0.026 0.628 0.666\nO 0.666 0.026 0.628\nO 0.834 0.974 0.128\nO 0.526 0.872 0.334\nO 0.372 0.166 0.474\nO 0.474 0.372 0.166\nO 0.974 0.128 0.834\nO 0.166 0.474 0.372\nO 0.128 0.834 0.974\nO 0.649 0.351 0.851\nO 0.872 0.334 0.526\nO 0.334 0.526 0.872\nO 0.851 0.649 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2C3N6.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 312 cm-1(0.21), 372 cm-1(0.15), 603 cm-1(0.14), 653 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57006", "output": "6.15 6.15 6.15\n60 60 60\nLu 0.172 0.172 0.172\nLu 0.828 0.828 0.828\nC 0.710 0.290 0.000\nC 0.290 -0.000 0.710\nC 0.000 0.710 0.290\nN 0.596 0.167 0.011\nN 0.989 0.833 0.404\nN 0.833 0.404 0.989\nN 0.167 0.011 0.596\nN 0.404 0.989 0.833\nN 0.011 0.596 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4S3NCl3.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 191 cm-1(1.0), 462 cm-1(0.32), 492 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24968", "output": "9.38 9.38 6.92\n90 90 120\nPr 0.333 0.667 0.212\nPr 0.799 0.201 0.248\nPr 0.201 0.799 0.748\nPr 0.402 0.201 0.248\nPr 0.201 0.402 0.748\nPr 0.598 0.799 0.748\nPr 0.667 0.333 0.712\nPr 0.799 0.598 0.248\nS 0.531 0.469 0.968\nS 0.062 0.531 0.468\nS 0.469 0.938 0.468\nS 0.531 0.062 0.968\nS 0.469 0.531 0.468\nS 0.938 0.469 0.968\nN 0.333 0.667 0.868\nN 0.667 0.333 0.368\nCl 0.131 0.869 0.140\nCl 0.131 0.261 0.140\nCl 0.739 0.869 0.140\nCl 0.869 0.739 0.640\nCl 0.261 0.131 0.640\nCl 0.869 0.131 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPS3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.19), 181 cm-1(0.13), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4489", "output": "6.27 6.27 6.91\n98 98 119\nCd 0.332 0.668 0.000\nCd 0.668 0.332 -0.000\nP 0.056 0.056 0.172\nP 0.944 0.944 0.828\nS 0.398 0.085 0.261\nS 0.915 0.602 0.739\nS 0.231 0.231 0.744\nS 0.769 0.769 0.256\nS 0.602 0.915 0.739\nS 0.085 0.398 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSnAu.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15210", "output": "4.71 4.71 4.71\n60 60 60\nTm 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: ZnGa2S4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 271 cm-1(0.25), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2430", "output": "5.32 5.32 6.44\n114 114 90\nZn 0.250 0.750 0.500\nGa 0.000 -0.000 0.000\nGa 0.750 0.250 0.500\nS 0.627 0.145 0.764\nS 0.855 0.863 0.236\nS 0.137 0.619 0.764\nS 0.381 0.373 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 362 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66", "output": "3.36 3.36 12.02\n90 90 120\nNb 0.000 0.000 0.250\nNb 0.000 0.000 0.750\nS 0.333 0.667 0.619\nS 0.667 0.333 0.119\nS 0.333 0.667 0.881\nS 0.667 0.333 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaPH3NO3.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.23), 372 cm-1(0.22), 482 cm-1(0.2), 673 cm-1(0.13), 935 cm-1(0.12), 1035 cm-1(0.24), 1116 cm-1(1.0), 1467 cm-1(0.09), 1638 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51364", "output": "5.79 5.95 5.79\n90 120 90\nNa -0.000 0.494 0.000\nNa 0.000 0.994 -0.000\nP 0.667 0.805 0.333\nP 0.333 0.305 0.667\nH 0.155 0.668 0.505\nH 0.351 0.668 0.845\nH 0.495 0.668 0.649\nH 0.505 0.168 0.351\nH 0.649 0.168 0.155\nH 0.845 0.168 0.495\nN 0.667 0.107 0.333\nN 0.333 0.607 0.667\nO 0.148 0.245 0.773\nO 0.773 0.745 0.626\nO 0.852 0.745 0.227\nO 0.374 0.745 0.148\nO 0.227 0.245 0.374\nO 0.626 0.245 0.852"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MnF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.83), 131 cm-1(0.16), 171 cm-1(0.88), 221 cm-1(0.18), 322 cm-1(0.97), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24872", "output": "4.17 4.17 7.26\n106 106 90\nK 0.354 0.354 0.708\nK 0.646 0.646 0.292\nMn 0.000 0.000 0.000\nF 0.160 0.160 0.320\nF 0.840 0.840 0.680\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: LiVF6.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.43), 312 cm-1(0.28), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47301", "output": "4.75 4.75 8.57\n90 90 90\nLi 0.000 0.000 0.351\nLi 0.500 0.500 0.851\nV 0.000 0.000 0.995\nV 0.500 0.500 0.495\nF 0.181 0.819 0.152\nF 0.198 0.802 0.853\nF 0.231 0.769 0.489\nF 0.269 0.269 0.989\nF 0.302 0.302 0.353\nF 0.319 0.319 0.652\nF 0.698 0.698 0.353\nF 0.681 0.681 0.652\nF 0.731 0.731 0.989\nF 0.769 0.231 0.489\nF 0.819 0.181 0.152\nF 0.802 0.198 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnO4.\nThe space group number is: 119.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.42), 241 cm-1(0.57), 312 cm-1(0.13), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42941", "output": "5.86 5.86 5.86\n141 141 55\nTi 0.750 0.250 0.500\nSn 0.000 0.000 0.000\nO 0.556 0.056 0.500\nO 0.208 0.208 0.000\nO 0.944 0.444 0.500\nO 0.792 0.792 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BCl2.\nThe space group number is: 61.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.12), 693 cm-1(0.33), 874 cm-1(1.0), 925 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55638", "output": "6.14 7.56 11.82\n90 90 90\nB 0.385 0.058 0.515\nB 0.885 0.442 0.485\nB 0.615 0.558 0.985\nB 0.115 0.942 0.015\nB 0.615 0.942 0.485\nB 0.115 0.558 0.515\nB 0.385 0.442 0.015\nB 0.885 0.058 0.985\nCl 0.240 0.687 0.409\nCl 0.740 0.813 0.591\nCl 0.240 0.813 0.909\nCl 0.740 0.687 0.091\nCl 0.760 0.313 0.591\nCl 0.260 0.187 0.409\nCl 0.265 0.050 0.649\nCl 0.735 0.950 0.351\nCl 0.735 0.550 0.851\nCl 0.235 0.950 0.149\nCl 0.260 0.313 0.909\nCl 0.235 0.550 0.649\nCl 0.265 0.450 0.149\nCl 0.765 0.050 0.851\nCl 0.765 0.450 0.351\nCl 0.760 0.187 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2O.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 291 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8656", "output": "12.96 12.96 12.96\n15 15 15\nTl 0.290 0.290 0.290\nTl 0.710 0.710 0.710\nTl 0.877 0.877 0.877\nTl 0.123 0.123 0.123\nO 0.583 0.583 0.583\nO 0.417 0.417 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3MnO8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 261 cm-1(0.2), 291 cm-1(0.38), 362 cm-1(0.65), 432 cm-1(0.24), 553 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42411", "output": "5.93 5.93 8.75\n90 90 120\nTi 0.167 0.833 0.794\nTi 0.667 0.833 0.794\nTi 0.167 0.333 0.794\nTi 0.833 0.667 0.294\nTi 0.333 0.167 0.294\nTi 0.833 0.167 0.294\nMn 0.333 0.667 0.517\nMn 0.667 0.333 0.017\nO 0.349 0.174 0.896\nO 0.667 0.333 0.407\nO 0.947 0.473 0.155\nO 0.527 0.473 0.155\nO 0.174 0.349 0.396\nO 0.826 0.651 0.896\nO 0.473 0.527 0.655\nO 0.000 0.000 0.685\nO 0.651 0.826 0.396\nO 0.000 0.000 0.185\nO 0.527 0.053 0.155\nO 0.333 0.667 0.907\nO 0.473 0.947 0.655\nO 0.174 0.826 0.396\nO 0.053 0.527 0.655\nO 0.826 0.174 0.896"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7684", "output": "3.73 3.73 6.78\n90 90 90\nEr 0.500 0.000 0.773\nEr 0.000 0.500 0.227\nS 0.000 0.500 0.644\nS 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: SmS.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 281 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20485", "output": "3.93 3.93 7.36\n105 105 90\nSm 0.345 0.342 0.686\nSm 0.658 0.655 0.314\nS 0.138 0.135 0.274\nS 0.865 0.862 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnF4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 171 cm-1(0.38), 251 cm-1(0.51), 322 cm-1(0.34), 372 cm-1(0.4), 412 cm-1(1.0), 503 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30609", "output": "4.95 5.53 7.14\n108 113 89\nMg 0.250 0.174 0.496\nMg 0.751 0.649 0.504\nSn 0.072 0.581 0.081\nSn 0.462 0.005 0.942\nF 0.768 0.514 0.211\nF 0.594 0.237 0.793\nF 0.051 0.441 0.619\nF 0.082 0.931 0.604\nF 0.449 0.869 0.386\nF 0.393 0.383 0.366\nF 0.934 0.985 0.194\nF 0.692 0.744 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.12), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49848", "output": "3.47 6.75 3.47\n104 60 104\nHo 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.224 0.672 0.224\nO 0.776 0.328 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.14), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7820", "output": "4.49 4.49 4.49\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nSb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.74), 462 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7768", "output": "3.65 3.65 5.81\n90 90 120\nHo 0.333 0.667 0.249\nHo 0.667 0.333 0.751\nO 0.333 0.667 0.646\nO 0.667 0.333 0.354\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe2OF3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.36), 241 cm-1(0.43), 271 cm-1(0.3), 312 cm-1(0.49), 342 cm-1(1.0), 452 cm-1(0.72), 563 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48761", "output": "4.78 4.78 3.11\n90 90 87\nFe 0.023 0.977 0.000\nFe 0.484 0.516 0.500\nO 0.195 0.805 0.500\nF 0.302 0.299 0.000\nF 0.701 0.698 0.000\nF 0.794 0.206 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Te.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1399", "output": "4.58 4.58 4.58\n60 59 59\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHO2.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.11), 302 cm-1(0.39), 362 cm-1(0.74), 392 cm-1(1.0), 1015 cm-1(0.21), 1136 cm-1(0.13), 1156 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12150", "output": "5.90 5.86 3.85\n80 70 38\nSc 0.444 0.801 0.331\nSc 0.580 0.165 0.695\nH 0.061 0.468 0.449\nH -0.018 0.046 0.028\nO 0.348 0.249 0.280\nO 0.644 0.756 0.733\nO -0.119 0.216 0.247\nO 0.138 0.762 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeI2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56868", "output": "4.12 4.12 7.94\n90 90 119\nGe 0.000 0.000 0.000\nI 0.333 0.667 0.245\nI 0.333 0.667 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2MgSi2O8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.36), 211 cm-1(0.27), 322 cm-1(0.38), 352 cm-1(0.48), 492 cm-1(0.25), 854 cm-1(1.0), 955 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35125", "output": "5.53 5.53 7.07\n90 90 120\nBa 0.000 0.000 0.500\nSr 0.333 0.667 0.839\nSr 0.667 0.333 0.161\nMg 0.000 0.000 0.000\nSi 0.333 0.667 0.271\nSi 0.667 0.333 0.729\nO 0.333 0.667 0.500\nO 0.667 0.333 0.500\nO 0.175 0.825 0.177\nO 0.175 0.349 0.177\nO 0.651 0.825 0.177\nO 0.825 0.175 0.823\nO 0.825 0.651 0.823\nO 0.349 0.175 0.823"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmGaO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 704 cm-1(0.3).\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: YN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7772", "output": "3.73 3.73 3.73\n60 59 59\nY 0.000 0.000 0.000\nN 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 251 cm-1(0.51), 593 cm-1(0.24), 864 cm-1(1.0).\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: Bi2Se3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 121 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5215", "output": "4.17 11.63 11.97\n90 90 90\nBi 0.250 0.961 0.843\nBi 0.750 0.039 0.157\nBi 0.750 0.461 0.657\nBi 0.250 0.539 0.343\nBi 0.250 0.171 0.510\nBi 0.750 0.829 0.490\nBi 0.750 0.671 0.990\nBi 0.250 0.329 0.010\nSe 0.750 0.134 0.945\nSe 0.250 0.866 0.055\nSe 0.250 0.554 0.874\nSe 0.750 0.446 0.126\nSe 0.750 0.054 0.626\nSe 0.750 0.698 0.282\nSe 0.250 0.198 0.218\nSe 0.750 0.802 0.782\nSe 0.750 0.366 0.445\nSe 0.250 0.302 0.718\nSe 0.250 0.946 0.374\nSe 0.250 0.634 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3N.\nThe space group number is: 191.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.23), 432 cm-1(1.0), 693 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1375", "output": "3.60 3.60 3.84\n90 90 120\nLi 0.000 0.000 0.500\nLi 0.667 0.333 0.000\nLi 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: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.44), 231 cm-1(1.0), 261 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29122", "output": "3.42 3.42 38.34\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 0.608\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\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.513\nS 0.333 0.667 0.321\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnSO.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.74), 191 cm-1(1.0), 241 cm-1(0.66), 281 cm-1(0.38), 462 cm-1(0.73), 573 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26354", "output": "3.98 6.16 6.79\n90 107 90\nBa 0.607 0.250 0.215\nBa 0.393 0.750 0.785\nZn 0.099 0.750 0.198\nZn 0.901 0.250 0.802\nS 0.694 0.750 0.389\nS 0.306 0.250 0.611\nO -0.000 0.500 -0.000\nO -0.000 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KInP2S7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 211 cm-1(0.17), 261 cm-1(0.22), 362 cm-1(0.33), 432 cm-1(0.27), 533 cm-1(1.0), 573 cm-1(0.42).\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: SrCN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.51), 633 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1762", "output": "5.58 5.58 5.58\n41 41 41\nSr 0.500 0.500 0.500\nC 0.000 0.000 0.000\nN 0.081 0.081 0.081\nN 0.919 0.919 0.919"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Pd.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78507", "output": "5.69 5.69 5.69\n59 59 59\nRb 0.250 0.250 0.250\nRb 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: KPH2SO3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 342 cm-1(0.14), 452 cm-1(0.38), 613 cm-1(0.13), 894 cm-1(1.0), 945 cm-1(0.21), 1025 cm-1(0.34), 1196 cm-1(0.22), 1276 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51719", "output": "4.53 4.53 5.87\n76 103 91\nK 0.157 0.843 0.393\nP 0.655 0.345 0.890\nH 0.167 0.204 0.807\nH 0.796 0.833 0.807\nS 0.608 0.392 0.206\nO 0.897 0.103 0.905\nO 0.347 0.260 0.724\nO 0.740 0.653 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.12), 352 cm-1(1.0), 412 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46090", "output": "3.84 3.84 6.81\n89 89 120\nDy 0.331 0.663 0.289\nDy 0.664 0.329 0.709\nSe 0.997 0.996 0.999\nO 0.331 0.663 0.625\nO 0.664 0.329 0.373"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 322 cm-1(0.32), 462 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12051", "output": "4.00 7.14 4.00\n106 120 90\nBi 0.760 0.280 0.520\nBi 0.240 0.720 0.480\nO 0.127 0.382 0.255\nO 0.873 0.618 0.745\nF 0.376 0.129 0.753\nF 0.624 0.871 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgF3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.18), 281 cm-1(1.0), 312 cm-1(0.59), 432 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49814", "output": "2.93 2.93 8.17\n90 90 120\nLi 0.333 0.667 0.141\nLi 0.667 0.333 0.859\nAg 0.000 0.000 0.500\nF 0.333 0.667 0.725\nF 0.667 0.333 0.275\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoNiBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35774", "output": "4.57 4.57 4.57\n60 60 60\nHo 0.500 0.500 0.500\nNi 0.750 0.750 0.750\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.22), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50866", "output": "3.41 3.41 5.63\n90 90 60\nLi 0.501 0.491 0.000\nCo 0.501 0.491 0.500\nS 0.835 0.824 0.293\nS 0.168 0.157 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhF3.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 523 cm-1(0.5), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5074", "output": "4.98 4.98 7.29\n90 90 120\nRh 0.667 0.333 0.340\nRh 0.333 0.667 0.660\nRh 0.000 0.000 0.000\nF 0.667 0.963 0.822\nF 0.037 0.704 0.822\nF 0.296 0.333 0.822\nF 0.651 0.651 0.500\nF 0.349 -0.000 0.500\nF -0.000 0.349 0.500\nF 0.963 0.667 0.178\nF 0.333 0.296 0.178\nF 0.704 0.037 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.37), 161 cm-1(1.0), 211 cm-1(0.13), 322 cm-1(0.28), 392 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53341", "output": "3.95 3.84 8.23\n62 61 60\nBi 0.009 0.973 0.022\nBi 0.941 0.018 0.511\nO 0.152 0.255 0.169\nO 0.619 0.704 0.486\nO 0.689 0.799 0.856"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.5), 271 cm-1(0.66), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47315", "output": "4.53 4.84 4.84\n119 90 90\nLi 0.500 0.333 0.667\nV -0.000 -0.000 0.000\nF 0.232 0.296 0.986\nF 0.768 0.296 0.311\nF 0.767 0.014 0.704\nF 0.232 0.014 0.311\nF 0.232 0.689 0.704\nF 0.767 0.689 0.986"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBe2Rh.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 322 cm-1(0.34), 372 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72972", "output": "4.16 4.16 4.16\n120 120 89\nTa 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nBe 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: CaAu2F12.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.62), 271 cm-1(0.15), 302 cm-1(0.34), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5464", "output": "6.07 6.07 6.62\n90 90 90\nCa 0.000 0.000 0.000\nAu 0.500 0.000 0.239\nAu 0.000 0.500 0.761\nF 0.000 0.500 0.054\nF 0.500 0.000 0.946\nF 0.000 0.500 0.471\nF 0.256 0.207 0.227\nF 0.207 0.744 0.773\nF 0.793 0.256 0.773\nF 0.744 0.793 0.227\nF 0.744 0.207 0.227\nF 0.207 0.256 0.773\nF 0.793 0.744 0.773\nF 0.256 0.793 0.227\nF 0.500 0.000 0.529"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCl2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5458", "output": "3.31 3.31 6.23\n90 90 119\nTi 0.000 0.000 0.000\nCl 0.667 0.333 0.254\nCl 0.333 0.667 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLuS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 241 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1675", "output": "7.94 7.94 7.94\n28 28 28\nRb 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nS 0.770 0.770 0.770\nS 0.230 0.230 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2O.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1360", "output": "3.24 3.24 3.24\n60 60 60\nLi 0.750 0.750 0.750\nLi 0.250 0.250 0.250\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(1.0), 583 cm-1(0.34).\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: Sr4Sb2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.39), 101 cm-1(0.44), 121 cm-1(0.19), 161 cm-1(0.12), 211 cm-1(0.19), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22705", "output": "4.98 9.31 7.04\n112 44 105\nSr 0.998 0.663 0.832\nSr 0.498 0.999 0.501\nSr 0.498 0.999 0.001\nSr 0.998 0.336 0.169\nSb 0.998 0.723 0.362\nSb 0.998 0.276 0.639\nO 0.998 0.999 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSn.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 171 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4213", "output": "4.78 4.37 6.23\n90 112 90\nCa 0.133 0.750 0.266\nCa 0.867 0.250 0.734\nSn 0.413 0.750 0.827\nSn 0.587 0.250 0.173"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrS2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.73), 161 cm-1(0.88), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7902", "output": "5.78 5.78 5.78\n97 116 116\nSr -0.000 0.750 0.750\nSr -0.000 0.250 0.250\nS 0.254 0.377 0.877\nS 0.500 0.877 0.623\nS 0.746 0.623 0.123\nS 0.500 0.123 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Se4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0).\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: Te2MoWSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.42), 231 cm-1(1.0), 261 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29097", "output": "3.45 3.45 38.80\n90 90 120\nTe 0.667 0.333 0.046\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.518\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.470\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.324\nSe 0.333 0.667 0.700\nSe 0.333 0.667 0.240\nSe 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3AsSe3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.09), 201 cm-1(1.0), 221 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9702", "output": "7.18 7.18 7.18\n103 103 103\nAg 0.953 0.426 0.765\nAg 0.426 0.765 0.953\nAg 0.765 0.953 0.426\nAg 0.265 0.926 0.453\nAg 0.926 0.453 0.265\nAg 0.453 0.265 0.926\nAs 0.514 0.514 0.514\nAs 0.014 0.014 0.014\nSe 0.783 0.750 0.093\nSe 0.750 0.093 0.783\nSe 0.283 0.593 0.250\nSe 0.593 0.250 0.283\nSe 0.250 0.283 0.593\nSe 0.093 0.783 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3NbO4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.97), 302 cm-1(0.41), 332 cm-1(0.27), 412 cm-1(0.22), 653 cm-1(1.0), 744 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31081", "output": "7.33 7.33 7.33\n109 109 109\nLi 0.515 0.274 1.000\nLi 0.274 0.515 0.000\nLi 0.726 0.726 0.241\nLi 0.485 0.759 0.485\nLi 0.485 0.485 0.759\nLi 0.726 0.241 0.726\nLi 0.000 0.274 0.515\nLi 0.274 1.000 0.515\nLi 0.241 0.726 0.726\nLi 0.515 0.000 0.274\nLi 1.000 0.515 0.274\nLi 0.759 0.485 0.485\nNb 0.282 0.282 0.282\nNb -0.000 -0.000 0.718\nNb 0.000 0.718 -0.000\nNb 0.718 0.000 0.000\nO -0.000 0.758 0.512\nO 0.488 0.488 0.246\nO 0.488 0.246 0.488\nO 0.242 0.754 0.242\nO 0.512 0.758 0.000\nO 0.512 -0.000 0.758\nO 0.242 0.242 0.754\nO 0.758 0.000 0.512\nO 0.246 0.488 0.488\nO 0.229 0.000 0.000\nO -0.000 -0.000 0.229\nO 0.000 0.229 -0.000\nO 0.771 0.771 0.771\nO 0.000 0.512 0.758\nO 0.758 0.512 -0.000\nO 0.754 0.242 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlICl6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.5), 322 cm-1(0.89), 402 cm-1(0.9), 462 cm-1(0.73), 523 cm-1(1.0).\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: Li2MgBr4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8679", "output": "3.85 6.69 6.69\n109 90 90\nLi 0.500 0.500 0.000\nLi 0.500 -0.000 0.500\nMg 0.000 0.000 0.000\nBr 0.500 0.242 0.242\nBr 0.500 0.758 0.758\nBr 0.000 0.244 0.756\nBr 0.000 0.756 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTe.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.65), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36648", "output": "4.21 4.21 6.87\n90 90 120\nMg 0.000 0.000 0.500\nMg 0.000 0.000 0.000\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: AsS24I3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 201 cm-1(1.0), 432 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32329", "output": "14.39 14.39 14.39\n119 119 119\nAs 0.295 0.295 0.295\nS 0.177 0.453 0.453\nS 0.639 0.386 0.774\nS 0.386 0.774 0.639\nS 0.386 0.639 0.774\nS 0.639 0.774 0.386\nS 0.774 0.386 0.639\nS 0.638 0.445 0.100\nS 0.445 0.100 0.638\nS 0.100 0.638 0.445\nS 0.100 0.445 0.638\nS 0.445 0.638 0.100\nS 0.638 0.100 0.445\nS 0.762 0.275 0.896\nS 0.275 0.896 0.762\nS 0.275 0.762 0.896\nS 0.762 0.896 0.275\nS 0.896 0.275 0.762\nS 0.010 0.617 0.617\nS 0.617 0.617 0.010\nS 0.617 0.010 0.617\nS 0.774 0.639 0.386\nS 0.453 0.177 0.453\nS 0.453 0.453 0.177\nS 0.896 0.762 0.275\nI 0.954 0.954 0.116\nI 0.116 0.954 0.954\nI 0.954 0.116 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSe.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29556", "output": "3.81 3.81 32.24\n90 90 119\nGa 0.333 0.667 0.213\nGa 0.000 0.000 0.539\nGa 0.667 0.333 0.713\nGa 0.000 0.000 0.039\nGa 0.333 0.667 0.289\nGa 0.667 0.333 0.789\nGa 0.000 0.000 0.963\nGa 0.000 0.000 0.463\nSe 0.000 0.000 0.676\nSe 0.667 0.333 0.927\nSe 0.667 0.333 0.076\nSe 0.000 0.000 0.325\nSe 0.000 0.000 0.176\nSe 0.333 0.667 0.576\nSe 0.000 0.000 0.825\nSe 0.333 0.667 0.427"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbBrCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.64), 70 cm-1(1.0), 121 cm-1(0.84), 191 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36723", "output": "4.61 4.61 7.90\n90 90 90\nPb 0.500 0.000 0.765\nPb 0.000 0.500 0.235\nBr 0.000 0.500 0.638\nBr 0.500 0.000 0.362\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: Li2GeO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.13), 342 cm-1(0.53), 372 cm-1(0.74), 442 cm-1(0.54), 462 cm-1(0.89), 503 cm-1(1.0), 623 cm-1(0.5), 663 cm-1(0.49), 754 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11387", "output": "4.91 5.47 5.53\n119 90 90\nLi 0.013 0.834 0.351\nLi 0.513 0.166 0.649\nLi 0.513 0.516 0.351\nLi 0.013 0.484 0.649\nGe 0.503 0.819 -0.000\nGe 0.003 0.181 0.000\nO 0.876 0.862 -0.000\nO 0.407 0.524 0.690\nO 0.407 0.834 0.310\nO 0.376 0.138 0.000\nO 0.907 0.166 0.690\nO 0.907 0.476 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaH.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36326", "output": "2.95 2.95 2.95\n90 90 90\nNa 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: ScClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.61), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30500", "output": "4.29 4.29 5.58\n90 90 90\nSc 0.750 0.750 0.282\nSc 0.250 0.250 0.718\nCl 0.250 0.750 0.000\nCl 0.750 0.250 0.000\nO 0.750 0.750 0.602\nO 0.250 0.250 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbN.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(0.73), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14989", "output": "2.98 2.98 2.91\n90 90 119\nNb 0.333 0.667 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGePt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.45), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36223", "output": "4.23 4.23 4.23\n60 60 60\nTi 0.000 0.000 0.000\nGe 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: BaAl2Si2O8.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.09), 442 cm-1(0.28), 543 cm-1(0.22), 593 cm-1(0.11), 643 cm-1(0.14), 884 cm-1(1.0), 1126 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35117", "output": "5.34 5.34 7.87\n90 90 119\nBa 0.000 0.000 0.000\nAl 0.667 0.333 0.706\nAl 0.333 0.667 0.294\nSi 0.667 0.333 0.284\nSi 0.333 0.667 0.716\nO 0.667 0.333 0.487\nO 0.333 0.667 0.513\nO 0.564 0.989 0.794\nO 0.425 0.436 0.794\nO 0.011 0.575 0.794\nO 0.436 0.011 0.206\nO 0.575 0.564 0.206\nO 0.989 0.425 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrP2S7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.55), 201 cm-1(1.0), 241 cm-1(0.27), 271 cm-1(0.35), 362 cm-1(0.15), 442 cm-1(0.27), 533 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12172", "output": "6.33 6.33 6.16\n85 94 85\nCr 0.492 0.492 0.000\nP 0.044 0.655 0.080\nP 0.655 0.044 0.920\nS 0.141 0.506 0.819\nS 0.531 0.807 0.764\nS 0.318 0.633 0.285\nS 0.992 0.992 0.000\nS 0.633 0.318 0.715\nS 0.807 0.531 0.236\nS 0.506 0.141 0.181"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 261 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28919", "output": "3.45 3.45 39.01\n89 90 120\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 0.610\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 0.658\nSe 0.333 0.667 0.324\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.136\nSe 0.333 0.667 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV3O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.2), 302 cm-1(0.15), 382 cm-1(0.14), 472 cm-1(0.25), 523 cm-1(1.0), 764 cm-1(0.33), 824 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48125", "output": "6.45 3.42 7.26\n90 109 74\nLi 0.374 0.313 0.278\nV 0.201 0.399 0.756\nV 0.608 0.696 0.672\nV 0.812 0.594 0.226\nO 0.092 0.454 0.338\nO 0.267 0.367 0.992\nO 0.249 0.876 0.691\nO 0.534 0.233 0.725\nO 0.482 0.759 0.430\nO 0.717 0.141 0.271\nO 0.895 0.553 0.668\nO 0.762 0.619 0.984"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuAu2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.12), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81865", "output": "9.74 10.30 10.30\n61 61 61\nLi 0.000 0.000 0.000\nCu 0.500 -0.000 0.000\nAu 0.748 -0.000 -0.000\nAu 0.252 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm3TaO7.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.23), 201 cm-1(0.22), 241 cm-1(0.76), 291 cm-1(1.0), 342 cm-1(0.63), 392 cm-1(0.39), 482 cm-1(0.19), 533 cm-1(0.2), 583 cm-1(0.16), 623 cm-1(0.13), 683 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46393", "output": "6.40 6.40 7.36\n90 90 108\nTm 1.000 0.464 0.491\nTm 0.536 0.000 0.509\nTm 0.465 0.465 0.750\nTm 0.535 0.535 0.250\nTm 0.000 0.536 0.991\nTm 0.464 1.000 0.009\nTa 0.002 0.002 0.250\nTa 0.998 0.998 0.750\nO 0.312 0.052 0.297\nO 0.948 0.688 0.703\nO 0.629 0.371 0.000\nO 0.915 0.668 0.275\nO 0.332 0.085 0.725\nO 0.085 0.332 0.775\nO 0.052 0.312 0.203\nO 0.371 0.629 0.500\nO 0.688 0.948 0.797\nO 0.640 0.360 0.500\nO 0.360 0.640 0.000\nO 0.073 0.927 0.000\nO 0.668 0.915 0.225\nO 0.927 0.073 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2PO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 352 cm-1(0.22), 402 cm-1(0.22), 523 cm-1(0.24), 905 cm-1(1.0), 955 cm-1(0.5), 975 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42228", "output": "5.40 5.08 6.31\n90 94 90\nLi 0.329 0.012 0.494\nLi 0.671 0.512 0.506\nCu 0.221 0.489 0.764\nCu 0.779 0.989 0.236\nCu 0.619 0.438 0.994\nCu 0.381 0.938 0.006\nP 0.845 0.009 0.732\nP 0.155 0.509 0.268\nO 0.119 0.924 0.722\nO 0.823 0.314 0.747\nO 0.684 0.907 0.532\nO 0.316 0.407 0.468\nO 0.177 0.814 0.253\nO 0.881 0.424 0.278\nO 0.263 0.379 0.070\nO 0.737 0.879 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In5AgSe8.\nThe space group number is: 111.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.56), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12862", "output": "5.86 5.86 11.84\n90 90 90\nIn 0.500 0.000 0.255\nIn 0.500 0.000 0.745\nIn 0.000 0.500 0.745\nIn 0.000 0.500 0.255\nIn 0.500 0.500 0.000\nAg 0.000 0.000 0.500\nSe 0.777 0.777 0.111\nSe 0.277 0.723 0.386\nSe 0.723 0.723 0.614\nSe 0.723 0.277 0.386\nSe 0.777 0.223 0.889\nSe 0.277 0.277 0.614\nSe 0.223 0.223 0.111\nSe 0.223 0.777 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 533 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78874", "output": "3.02 3.02 6.48\n76 76 60\nGa 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.888 0.888 0.337\nO 0.112 0.112 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 342 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49962", "output": "6.50 6.50 6.50\n30 30 30\nK 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nO 0.229 0.229 0.229\nO 0.771 0.771 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoBeF6.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.17), 191 cm-1(0.47), 291 cm-1(0.38), 322 cm-1(0.29), 392 cm-1(0.21), 764 cm-1(0.76), 784 cm-1(1.0), 834 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24426", "output": "6.32 5.85 6.94\n90 112 90\nK 0.570 0.250 0.207\nK 0.430 0.750 0.793\nHo 0.885 0.250 0.821\nHo 0.115 0.750 0.179\nBe 0.264 0.250 0.534\nBe 0.736 0.750 0.466\nF 0.273 0.036 0.402\nF 0.727 0.964 0.598\nF 0.958 0.750 0.422\nF 0.821 0.998 0.041\nF 0.179 0.002 0.959\nF 0.273 0.464 0.402\nF 0.821 0.502 0.041\nF 0.042 0.250 0.578\nF 0.727 0.536 0.598\nF 0.484 0.250 0.745\nF 0.179 0.498 0.959\nF 0.516 0.750 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgAs.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.16), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35057", "output": "4.54 4.54 7.74\n90 90 90\nK 0.500 0.000 0.360\nK 0.000 0.500 0.640\nMg 0.500 0.500 0.000\nMg 0.000 0.000 0.000\nAs 0.500 0.000 0.806\nAs 0.000 0.500 0.194"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2Se4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 432 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4636", "output": "13.12 13.12 13.12\n17 17 17\nMg 0.168 0.168 0.168\nAl 0.404 0.404 0.404\nAl 0.931 0.931 0.931\nSe 0.871 0.871 0.871\nSe 0.464 0.464 0.464\nSe 0.292 0.292 0.292\nSe 0.044 0.044 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2Te2O7F2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.44), 261 cm-1(0.26), 332 cm-1(0.38), 392 cm-1(0.19), 563 cm-1(0.75), 603 cm-1(0.63), 854 cm-1(1.0), 925 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29522", "output": "4.84 5.00 7.27\n109 92 92\nV 0.782 0.378 0.380\nV 0.218 0.622 0.620\nTe 0.705 0.272 0.839\nTe 0.295 0.728 0.161\nO 0.126 0.930 0.768\nO 0.085 0.636 0.373\nO 0.874 0.070 0.232\nO 0.473 0.582 0.847\nO 0.527 0.418 0.153\nO 0.915 0.364 0.627\nO 0.000 0.500 0.000\nF 0.423 0.246 0.465\nF 0.577 0.754 0.535"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBi2O5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.25), 131 cm-1(0.34), 211 cm-1(0.22), 261 cm-1(0.65), 342 cm-1(0.23), 402 cm-1(0.5), 472 cm-1(0.61), 633 cm-1(0.77), 653 cm-1(0.87), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52543", "output": "5.63 8.40 5.53\n89 90 70\nTi 0.314 0.997 0.736\nTi 0.689 0.997 0.236\nBi 0.957 0.657 0.756\nBi 0.386 0.657 0.256\nBi 0.617 0.336 0.756\nBi 0.047 0.336 0.256\nO 0.254 0.805 0.659\nO 0.940 0.805 0.159\nO 0.243 0.492 0.485\nO 0.265 0.492 0.985\nO 0.760 0.502 0.985\nO 0.738 0.502 0.485\nO 0.063 0.188 0.659\nO 0.749 0.188 0.159\nO 0.599 0.997 0.563\nO 0.404 0.997 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCl2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.17), 221 cm-1(0.95), 241 cm-1(1.0).\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: TeMoWSe2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.27), 271 cm-1(0.68), 342 cm-1(0.19).\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: SnS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 322 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-131", "output": "3.71 3.71 5.90\n90 90 119\nSn 0.000 0.000 0.000\nS 0.333 0.667 0.251\nS 0.667 0.333 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.13), 241 cm-1(1.0).\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: PbIBr.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 80 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32829", "output": "4.45 8.73 10.57\n90 90 90\nPb 0.750 0.164 0.845\nPb 0.250 0.836 0.155\nPb 0.250 0.336 0.345\nPb 0.750 0.664 0.655\nI 0.250 0.998 0.670\nI 0.750 0.502 0.170\nI 0.750 0.002 0.330\nI 0.250 0.498 0.830\nBr 0.750 0.342 0.553\nBr 0.250 0.658 0.447\nBr 0.750 0.842 0.947\nBr 0.250 0.158 0.053"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLiF4.\nThe space group number is: 88.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.11), 201 cm-1(0.12), 271 cm-1(0.44), 312 cm-1(0.25), 352 cm-1(0.2), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14277", "output": "5.38 5.38 6.16\n115 115 90\nYb 0.625 0.875 0.250\nYb 0.375 0.125 0.750\nLi 0.125 0.375 0.250\nLi 0.875 0.625 0.750\nF 0.691 0.886 0.912\nF 0.778 0.473 0.088\nF 0.386 0.722 0.412\nF 0.027 0.191 0.412\nF 0.222 0.527 0.912\nF 0.973 0.809 0.588\nF 0.309 0.114 0.088\nF 0.614 0.278 0.588"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.35), 332 cm-1(0.19), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29800", "output": "3.22 3.23 4.58\n90 90 120\nZn -0.000 0.072 0.000\nH 0.666 0.405 0.559\nH 0.334 0.739 0.441\nO 0.667 0.405 0.772\nO 0.333 0.739 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBiO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.29), 221 cm-1(0.62), 271 cm-1(1.0), 523 cm-1(0.11), 603 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36830", "output": "3.93 6.03 6.76\n116 106 90\nCu -0.000 0.279 0.000\nCu 0.000 0.721 -0.000\nBi 0.304 0.804 0.608\nBi 0.696 0.196 0.392\nO 0.160 0.407 0.319\nO 0.160 0.912 0.319\nO 0.840 0.088 0.681\nO 0.840 0.593 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 241 cm-1(0.17), 281 cm-1(0.39), 432 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50518", "output": "5.94 5.94 8.99\n90 90 120\nTi 0.336 0.168 0.211\nTi 0.832 0.664 0.211\nTi 0.168 0.336 0.711\nTi 0.664 0.832 0.711\nTi 0.667 0.333 0.491\nTi 0.832 0.168 0.211\nTi 0.333 0.667 0.991\nTi 0.168 0.832 0.711\nO 0.171 0.829 0.102\nO 0.333 0.667 0.598\nO 0.476 0.524 0.838\nO 0.047 0.524 0.838\nO 0.829 0.658 0.602\nO 0.171 0.342 0.102\nO 0.953 0.476 0.338\nO 0.000 0.000 0.314\nO 0.829 0.171 0.602\nO 0.000 0.000 0.814\nO 0.476 0.953 0.838\nO 0.667 0.333 0.098\nO 0.524 0.047 0.338\nO 0.342 0.171 0.602\nO 0.524 0.476 0.338\nO 0.658 0.829 0.102"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.16), 221 cm-1(0.31), 291 cm-1(0.8), 352 cm-1(1.0).\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: LiSiNO.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.11), 392 cm-1(0.14), 422 cm-1(0.23), 452 cm-1(0.18), 482 cm-1(0.27), 553 cm-1(0.1), 613 cm-1(0.15), 804 cm-1(1.0), 935 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21113", "output": "4.79 5.22 6.37\n90 90 90\nLi 0.997 0.598 0.388\nLi 0.497 0.402 0.612\nLi 0.497 0.902 0.388\nLi 0.997 0.098 0.612\nSi 0.511 0.420 0.122\nSi 0.511 0.920 0.878\nSi 0.011 0.080 0.122\nSi 0.011 0.580 0.878\nN 0.147 0.392 0.087\nN 0.647 0.608 0.913\nN 0.647 0.108 0.087\nN 0.147 0.892 0.913\nO 0.594 0.042 0.654\nO 0.094 0.458 0.654\nO 0.094 0.958 0.346\nO 0.594 0.542 0.346"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2Se2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28881", "output": "3.35 3.35 33.83\n90 90 120\nTe 0.334 0.667 0.728\nTe 0.334 0.668 0.615\nW 0.333 0.666 0.089\nW 0.334 0.667 0.466\nW 0.667 0.333 0.277\nW 0.667 0.334 0.671\nSe 0.666 0.332 0.039\nSe 0.667 0.334 0.416\nSe 0.666 0.333 0.138\nSe 0.667 0.333 0.515\nS 0.333 0.667 0.322\nS 0.333 0.666 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCoTe2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.78), 191 cm-1(0.59), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12034", "output": "6.36 7.84 8.27\n116 90 90\nNb 0.516 0.805 0.514\nNb 0.484 0.195 0.486\nNb 0.016 0.695 0.486\nNb 0.984 0.305 0.514\nCo 0.146 0.059 0.612\nCo 0.646 0.441 0.388\nCo 0.354 0.559 0.612\nCo 0.854 0.941 0.388\nTe 0.745 0.636 0.728\nTe 0.251 0.408 0.817\nTe 0.751 0.092 0.183\nTe 0.245 0.864 0.272\nTe 0.249 0.908 0.817\nTe 0.749 0.592 0.183\nTe 0.755 0.136 0.728\nTe 0.255 0.364 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTaO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 171 cm-1(1.0), 231 cm-1(0.28), 271 cm-1(0.56), 291 cm-1(0.72), 332 cm-1(0.34), 382 cm-1(0.21), 452 cm-1(0.49), 613 cm-1(0.71), 653 cm-1(0.27), 704 cm-1(0.14), 824 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45991", "output": "3.92 7.68 5.54\n90 90 104\nSm 0.181 0.362 0.134\nSm 0.819 0.638 0.634\nTa 0.415 0.829 0.190\nTa 0.585 0.171 0.690\nO 0.092 0.184 0.733\nO 0.299 0.597 0.404\nO 0.334 0.669 0.917\nO 0.469 0.939 0.538\nO 0.531 0.061 0.038\nO 0.666 0.331 0.417\nO 0.701 0.403 0.904\nO 0.908 0.816 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnF4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.8), 181 cm-1(0.4), 211 cm-1(0.85), 332 cm-1(0.34), 352 cm-1(0.38), 412 cm-1(1.0), 462 cm-1(0.79), 603 cm-1(0.74).\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: Li2BeCl2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 121 cm-1(0.2), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70426", "output": "7.21 7.21 7.21\n140 140 56\nLi 0.748 0.748 -0.000\nLi 0.252 0.252 0.000\nBe 0.000 0.000 0.000\nCl 0.750 0.250 0.500\nCl 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd5CuSe8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13323", "output": "7.69 7.69 7.69\n110 110 107\nNd 0.114 0.744 0.873\nNd 0.256 0.630 0.371\nNd 0.370 0.241 0.627\nNd 0.625 0.375 0.250\nNd 0.759 0.886 0.129\nCu 0.875 0.125 0.750\nSe 0.983 0.861 0.508\nSe 0.010 0.363 0.490\nSe 0.480 0.990 0.853\nSe 0.139 0.147 0.122\nSe 0.373 0.520 0.010\nSe 0.637 0.627 0.647\nSe 0.525 0.017 0.378\nSe 0.853 0.475 0.992"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.11), 171 cm-1(0.07), 231 cm-1(0.07), 312 cm-1(0.09), 523 cm-1(1.0), 543 cm-1(0.63).\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: Nb3Cl8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.21), 251 cm-1(1.0), 271 cm-1(0.82), 352 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5743", "output": "6.79 6.79 12.28\n90 90 120\nNb 0.528 0.056 0.746\nNb 0.944 0.472 0.746\nNb 0.528 0.472 0.746\nNb 0.472 0.944 0.254\nNb 0.472 0.528 0.254\nNb 0.056 0.528 0.254\nCl 0.168 0.832 0.119\nCl 0.832 0.664 0.881\nCl 0.832 0.168 0.881\nCl 0.336 0.168 0.881\nCl 0.836 0.672 0.364\nCl 0.328 0.164 0.364\nCl 0.836 0.164 0.364\nCl 0.672 0.836 0.636\nCl 0.164 0.836 0.636\nCl 0.664 0.832 0.119\nCl 0.667 0.333 0.143\nCl 0.333 0.667 0.857\nCl 0.333 0.667 0.405\nCl 0.667 0.333 0.595\nCl 0.164 0.328 0.636\nCl 0.168 0.336 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDySe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.39), 171 cm-1(1.0), 251 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1840", "output": "6.86 6.86 6.86\n34 34 34\nLi 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nSe 0.248 0.248 0.248\nSe 0.752 0.752 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28968", "output": "3.40 3.40 40.92\n90 90 120\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.514\nTe 0.333 0.667 0.614\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.094\nW 0.333 0.667 0.468\nW 0.667 0.333 0.660\nSe 0.333 0.667 0.322\nSe 0.333 0.667 0.241\nS 0.667 0.333 0.057\nS 0.667 0.333 0.131"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2O.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.16), 171 cm-1(0.21), 221 cm-1(0.19), 291 cm-1(1.0), 342 cm-1(0.26), 362 cm-1(0.21), 533 cm-1(0.83), 673 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30191", "output": "7.54 5.53 7.80\n90 105 90\nMg 0.164 0.742 0.830\nMg 0.164 0.758 0.330\nMg 0.836 0.242 0.670\nMg 0.836 0.258 0.170\nCl 0.192 0.284 0.959\nCl 0.192 0.216 0.459\nCl 0.358 0.768 0.631\nCl 0.358 0.732 0.131\nCl 0.642 0.268 0.869\nCl 0.642 0.232 0.369\nCl 0.808 0.784 0.541\nCl 0.808 0.716 0.041\nO 0.941 0.577 0.679\nO 0.941 0.923 0.179\nO 0.059 0.077 0.821\nO 0.059 0.423 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiTe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-542", "output": "3.89 3.89 5.32\n90 90 119\nNi 0.000 0.000 0.000\nTe 0.333 0.667 0.249\nTe 0.667 0.333 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2Se2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.69), 342 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28593", "output": "3.35 3.35 35.22\n90 89 119\nTe 0.667 0.333 0.412\nTe 0.667 0.333 0.520\nMo 0.333 0.667 0.096\nMo 0.333 0.667 0.466\nMo 0.667 0.333 0.276\nMo 0.667 0.333 0.664\nSe 0.333 0.667 0.711\nSe 0.667 0.333 0.049\nSe 0.667 0.333 0.144\nSe 0.333 0.667 0.617\nS 0.333 0.667 0.319\nS 0.333 0.667 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaOF.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52173", "output": "4.07 4.07 4.07\n59 60 60\nLa 0.000 0.000 0.000\nO 0.250 0.250 0.250\nF 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H5NO.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 181 cm-1(0.17), 221 cm-1(0.14), 291 cm-1(0.29), 352 cm-1(0.09), 523 cm-1(0.16), 754 cm-1(0.19), 844 cm-1(0.51), 905 cm-1(0.23), 1065 cm-1(0.67), 1126 cm-1(0.19), 1186 cm-1(1.0), 1618 cm-1(0.19), 1648 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54753", "output": "4.36 5.64 9.35\n90 90 90\nH 0.953 0.730 0.481\nH 0.243 0.873 0.908\nH 0.918 0.881 0.129\nH 0.541 0.867 0.132\nH 0.242 0.206 0.169\nH 0.047 0.230 0.019\nH 0.582 0.119 0.629\nH 0.959 0.133 0.632\nH 0.258 0.794 0.669\nH 0.453 0.770 0.519\nH 0.257 0.127 0.408\nH 0.041 0.633 0.868\nH 0.742 0.294 0.831\nH 0.459 0.367 0.368\nH 0.757 0.373 0.592\nH 0.082 0.381 0.371\nH 0.758 0.706 0.331\nH 0.418 0.619 0.871\nH 0.743 0.627 0.092\nH 0.547 0.270 0.981\nN 0.736 0.774 0.157\nN 0.764 0.226 0.657\nN 0.236 0.726 0.843\nN 0.264 0.274 0.343\nO 0.268 0.846 0.563\nO 0.768 0.654 0.437\nO 0.732 0.346 0.937\nO 0.232 0.154 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.06), 362 cm-1(1.0), 492 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30166", "output": "3.91 3.91 9.21\n90 90 90\nHo 0.250 0.250 0.881\nHo 0.750 0.750 0.119\nI 0.250 0.250 0.323\nI 0.750 0.750 0.677\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: MnSnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.21), 191 cm-1(0.15), 281 cm-1(0.27), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24414", "output": "5.68 5.68 5.68\n54 54 54\nMn 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.244 0.897 0.616\nF 0.897 0.616 0.244\nF 0.384 0.756 0.103\nF 0.103 0.384 0.756\nF 0.756 0.103 0.384\nF 0.616 0.244 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyZnPO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.57), 281 cm-1(1.0), 322 cm-1(0.52), 452 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26368", "output": "10.39 10.39 10.39\n21 21 21\nDy 0.380 0.380 0.380\nDy 0.620 0.620 0.620\nZn 0.197 0.197 0.197\nZn 0.803 0.803 0.803\nP 0.111 0.111 0.111\nP 0.889 0.889 0.889\nO 0.305 0.305 0.305\nO 0.695 0.695 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5SbS.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.22), 191 cm-1(0.26), 231 cm-1(1.0), 291 cm-1(0.59), 332 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46820", "output": "4.28 4.28 6.36\n90 89 90\nLi 0.001 0.503 0.500\nLi 0.001 0.004 0.787\nLi 0.001 0.004 0.213\nLi 0.501 0.504 0.213\nLi 0.501 0.504 0.787\nSb 0.501 0.004 0.500\nS 0.001 0.504 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2BiAsO6.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.25), 271 cm-1(0.64), 342 cm-1(1.0), 362 cm-1(0.73), 462 cm-1(0.13), 754 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34672", "output": "5.61 7.42 7.42\n106 90 90\nCa 0.763 0.698 0.908\nCa 0.763 0.092 0.302\nCa 0.263 0.908 0.698\nCa 0.263 0.302 0.092\nBi 0.252 0.407 0.593\nBi 0.752 0.593 0.407\nAs 0.804 0.182 0.818\nAs 0.304 0.818 0.182\nO 0.424 0.598 0.087\nO 0.423 0.953 0.047\nO 0.012 0.658 0.651\nO 0.497 0.189 0.811\nO 0.012 0.349 0.342\nO 0.924 0.402 0.913\nO 0.512 0.342 0.349\nO 0.424 0.913 0.402\nO 0.923 0.047 0.953\nO 0.512 0.651 0.658\nO 0.997 0.811 0.189\nO 0.924 0.087 0.598"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 332 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1516", "output": "6.81 6.81 6.81\n29 29 29\nRb 0.000 0.000 0.000\nHo 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: Cl.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 111 cm-1(0.55).\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: RbSmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1576", "output": "6.86 6.86 6.86\n30 30 30\nRb 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nO 0.773 0.773 0.773\nO 0.227 0.227 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAu2F12.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.6), 271 cm-1(0.15), 302 cm-1(0.34), 573 cm-1(0.27), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13927", "output": "6.07 6.07 6.64\n90 90 90\nCa 0.000 0.000 0.000\nAu 0.500 0.000 0.239\nAu 0.000 0.500 0.761\nF 0.000 0.500 0.053\nF 0.500 0.000 0.947\nF 0.000 0.500 0.472\nF 0.256 0.208 0.227\nF 0.208 0.744 0.773\nF 0.792 0.256 0.773\nF 0.744 0.792 0.227\nF 0.744 0.208 0.227\nF 0.208 0.256 0.773\nF 0.792 0.744 0.773\nF 0.256 0.792 0.227\nF 0.500 0.000 0.528"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29475", "output": "4.11 4.13 6.20\n90 109 90\nSn 0.873 0.250 0.747\nSn 0.127 0.750 0.253\nS 0.650 0.250 0.300\nS 0.350 0.750 0.700"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.17), 302 cm-1(0.18), 342 cm-1(0.41), 623 cm-1(0.13), 905 cm-1(1.0).\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: CaSi.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 241 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13745", "output": "3.91 4.54 5.81\n112 90 90\nCa 0.250 0.861 0.722\nCa 0.750 0.139 0.278\nSi 0.250 0.571 0.141\nSi 0.750 0.429 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0), 814 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36630", "output": "3.53 3.53 3.53\n90 90 90\nMg 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: LiErS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1828", "output": "6.51 6.51 6.51\n34 34 34\nLi 0.500 0.500 0.500\nEr 0.000 0.000 0.000\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: HgIBr.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.78), 60 cm-1(1.0), 211 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22656", "output": "4.33 4.33 13.04\n90 90 116\nHg 0.844 0.156 0.001\nHg 0.156 0.844 0.501\nI 0.893 0.107 0.642\nI 0.107 0.893 0.142\nBr 0.593 0.407 0.869\nBr 0.407 0.593 0.369"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2O.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.14), 603 cm-1(1.0), 985 cm-1(0.11), 1045 cm-1(0.38), 1146 cm-1(0.59), 1457 cm-1(0.3), 1548 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51411", "output": "4.19 4.19 6.61\n90 90 117\nH 0.840 0.160 0.500\nH 0.160 0.840 0.000\nH -0.023 -0.023 0.250\nH 0.023 0.023 0.750\nH 0.020 0.566 0.229\nH 0.434 0.980 0.771\nH 0.980 0.434 0.729\nH 0.566 0.020 0.271\nO 0.824 0.141 0.316\nO 0.859 0.176 0.684\nO 0.176 0.859 0.816\nO 0.141 0.824 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 261 cm-1(0.67), 573 cm-1(0.34).\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: LiV2O3F3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.45), 221 cm-1(0.78), 251 cm-1(0.67), 271 cm-1(0.78), 332 cm-1(0.4), 382 cm-1(1.0), 442 cm-1(0.43), 533 cm-1(0.31), 593 cm-1(0.4), 764 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42450", "output": "5.00 5.00 5.22\n92 116 117\nLi 0.583 0.803 0.343\nV 0.995 0.488 0.523\nV -0.009 0.020 -0.011\nO 0.066 0.833 0.735\nO 0.899 0.251 0.750\nO 0.899 0.146 0.254\nF 0.154 0.765 0.264\nF 0.501 0.387 0.238\nF 0.500 0.637 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22581", "output": "12.77 12.77 12.77\n17 17 17\nZn 0.417 0.417 0.417\nZn 0.000 0.000 0.000\nZn 0.583 0.583 0.583\nZn 0.833 0.833 0.833\nS 0.646 0.646 0.646\nS 0.896 0.896 0.896\nS 0.479 0.479 0.479\nS 0.062 0.062 0.062"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2N2O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.08), 322 cm-1(0.17), 462 cm-1(0.07), 714 cm-1(1.0), 744 cm-1(0.9), 794 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9583", "output": "5.17 5.52 5.52\n116 90 90\nGe 0.383 0.982 0.331\nGe 0.883 0.018 0.669\nGe 0.883 0.669 0.018\nGe 0.383 0.331 0.982\nN 0.234 0.666 0.075\nN 0.734 0.334 0.925\nN 0.734 0.925 0.334\nN 0.234 0.075 0.666\nO 0.295 0.252 0.252\nO 0.795 0.748 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBiP2Se6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.38), 111 cm-1(0.3), 131 cm-1(0.48), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12138", "output": "6.61 6.61 13.29\n90 90 120\nCu 0.000 0.000 0.750\nCu 0.000 0.000 0.250\nBi 0.333 0.667 0.750\nBi 0.667 0.333 0.250\nP 0.667 0.333 0.836\nP 0.667 0.333 0.664\nP 0.333 0.667 0.164\nP 0.333 0.667 0.336\nSe 0.297 0.326 0.118\nSe 0.971 0.674 0.618\nSe 0.029 0.703 0.118\nSe 0.703 0.674 0.882\nSe 0.326 0.029 0.882\nSe 0.703 0.029 0.618\nSe 0.971 0.297 0.882\nSe 0.029 0.326 0.382\nSe 0.326 0.297 0.618\nSe 0.674 0.971 0.118\nSe 0.297 0.971 0.382\nSe 0.674 0.703 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPrGe.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 271 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16057", "output": "7.34 7.34 4.39\n90 90 120\nLi 0.767 0.767 0.500\nLi 0.233 -0.000 0.500\nLi -0.000 0.233 0.500\nPr -0.000 0.582 0.000\nPr 0.418 0.418 0.000\nPr 0.582 -0.000 0.000\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: Al2Si2H4O9.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.09), 332 cm-1(0.2), 402 cm-1(0.24), 442 cm-1(0.3), 533 cm-1(0.57), 633 cm-1(0.41), 734 cm-1(0.08), 975 cm-1(1.0), 1015 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30068", "output": "5.21 5.20 7.38\n84 99 59\nAl 0.797 0.195 0.481\nAl 0.126 0.537 0.478\nSi 0.333 0.343 0.090\nSi 0.676 0.658 0.092\nH 0.210 0.920 0.326\nH 0.238 0.108 0.740\nH 0.553 0.457 0.738\nH 0.862 0.770 0.734\nO 0.130 0.206 0.609\nO 0.022 0.920 0.326\nO 0.964 0.571 0.995\nO 0.405 0.303 0.316\nO 0.504 0.496 0.995\nO 0.785 0.542 0.318\nO 0.514 0.436 0.608\nO 0.432 0.025 0.019\nO 0.897 0.819 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.54), 221 cm-1(1.0), 251 cm-1(0.65), 322 cm-1(0.47), 372 cm-1(0.47), 402 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14072", "output": "4.39 6.29 6.82\n90 90 90\nEr 0.940 0.631 0.750\nEr 0.440 0.869 0.250\nEr 0.560 0.131 0.750\nEr 0.060 0.369 0.250\nF 0.375 0.166 0.438\nF 0.875 0.334 0.562\nF 0.125 0.666 0.062\nF 0.625 0.834 0.938\nF 0.593 0.524 0.250\nF 0.093 0.976 0.750\nF 0.907 0.024 0.250\nF 0.407 0.476 0.750\nF 0.375 0.166 0.062\nF 0.875 0.334 0.938\nF 0.125 0.666 0.438\nF 0.625 0.834 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.25), 181 cm-1(0.69), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20907", "output": "4.47 4.47 4.47\n90 90 90\nRb 0.000 0.000 0.000\nCa 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: TeMoWSe3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28846", "output": "3.39 3.39 38.31\n90 90 120\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.519\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.137\nSe 0.333 0.667 0.239\nSe 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnN2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.41), 342 cm-1(0.95), 392 cm-1(1.0), 472 cm-1(0.14), 503 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11550", "output": "5.12 6.11 6.83\n112 90 114\nCa 0.328 0.667 0.416\nCa 0.659 0.329 0.584\nCa 0.982 0.970 0.258\nCa 0.010 0.026 0.742\nSn 0.725 0.299 0.114\nSn 0.424 0.697 0.886\nN 0.790 0.646 0.399\nN 0.142 0.350 0.600\nN 0.473 0.016 0.777\nN 0.456 -0.020 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbO3.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.06), 281 cm-1(0.39), 472 cm-1(1.0), 513 cm-1(0.59), 533 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29505", "output": "5.41 5.41 14.14\n90 90 120\nTl 0.667 0.333 0.063\nTl 0.667 0.333 0.437\nTl 0.333 0.667 0.563\nTl 0.333 0.667 0.937\nSb 0.333 0.667 0.250\nSb 0.000 0.000 0.250\nSb 0.667 0.333 0.750\nSb 0.000 0.000 0.750\nO 0.283 0.950 0.170\nO 0.717 0.667 0.830\nO 0.717 0.050 0.670\nO 0.333 0.283 0.670\nO 0.050 0.717 0.330\nO 0.950 0.283 0.830\nO 0.667 0.717 0.170\nO 0.950 0.667 0.670\nO 0.283 0.333 0.330\nO 0.333 0.050 0.830\nO 0.050 0.333 0.170\nO 0.667 0.950 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HO.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.18), 352 cm-1(0.09), 673 cm-1(1.0), 844 cm-1(0.69), 894 cm-1(0.14), 1457 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12577", "output": "3.28 3.28 11.29\n90 90 90\nH 0.650 0.184 0.492\nH 0.350 0.816 0.992\nH 0.184 0.650 0.508\nH 0.684 0.850 0.242\nH 0.316 0.150 0.742\nH 0.850 0.684 0.758\nH 0.150 0.316 0.258\nH 0.816 0.350 0.008\nO 0.964 0.778 0.211\nO 0.036 0.222 0.711\nO 0.778 0.964 0.789\nO 0.278 0.536 0.961\nO 0.722 0.464 0.461\nO 0.536 0.278 0.039\nO 0.464 0.722 0.539\nO 0.222 0.036 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe3O2F6.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.66), 422 cm-1(1.0), 492 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44787", "output": "4.94 4.43 5.64\n90 90 89\nLi -0.228 0.999 0.657\nFe 0.272 0.499 0.921\nFe 0.772 0.499 0.157\nFe 0.272 0.499 0.393\nO 0.445 0.288 0.157\nO 0.100 0.710 0.157\nF 0.947 0.258 0.917\nF 0.947 0.258 0.396\nF 0.433 0.273 0.657\nF 0.597 0.740 -0.083\nF 0.112 0.725 0.657\nF 0.597 0.740 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaICl.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36003", "output": "4.44 4.44 6.67\n90 90 90\nK 0.500 0.500 0.500\nNa 0.000 0.000 0.000\nI 0.500 0.500 0.000\nCl 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCdO2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.1), 261 cm-1(1.0), 302 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52274", "output": "3.38 3.38 4.77\n90 90 90\nCa 0.500 0.500 0.500\nCd 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: LiIO3.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.86), 693 cm-1(1.0), 724 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12467", "output": "5.46 5.46 5.10\n90 90 120\nLi 0.000 0.000 0.074\nLi 0.000 0.000 0.574\nI 0.333 0.667 0.508\nI 0.667 0.333 0.008\nO 0.082 0.743 0.336\nO 0.918 0.257 0.836\nO 0.340 0.082 0.836\nO 0.257 0.340 0.336\nO 0.743 0.660 0.836\nO 0.660 0.918 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiTeBr.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 111 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8781", "output": "4.33 4.33 6.58\n90 90 119\nBi 0.000 0.000 0.007\nTe 0.667 0.333 0.273\nBr 0.333 0.667 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.72), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35771", "output": "4.47 4.47 4.47\n60 60 60\nLi 0.500 0.500 0.500\nCd 0.000 0.000 0.000\nAs 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgSe4.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.52), 90 cm-1(0.61), 121 cm-1(0.55), 151 cm-1(0.53), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55267", "output": "5.82 8.86 13.34\n90 90 90\nRb 0.165 0.450 0.161\nRb 0.665 0.050 0.839\nRb 0.835 0.950 0.339\nRb 0.335 0.550 0.661\nAg 0.965 0.868 0.067\nAg 0.465 0.632 0.933\nAg 0.035 0.368 0.433\nAg 0.535 0.132 0.567\nSe 0.910 0.416 0.924\nSe 0.410 0.084 0.076\nSe 0.692 0.857 0.603\nSe 0.192 0.643 0.397\nSe 0.308 0.357 0.897\nSe 0.808 0.143 0.103\nSe 0.365 0.864 0.185\nSe 0.633 0.682 0.115\nSe 0.635 0.364 0.315\nSe 0.135 0.136 0.685\nSe 0.590 0.584 0.424\nSe 0.133 0.818 0.885\nSe 0.367 0.182 0.385\nSe 0.867 0.318 0.615\nSe 0.865 0.636 0.815\nSe 0.090 0.916 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.6), 271 cm-1(1.0), 332 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28767", "output": "3.39 3.39 26.88\n89 90 120\nTe 0.333 0.667 0.821\nTe 0.334 0.668 0.680\nMo 0.332 0.664 0.008\nMo 0.335 0.671 0.493\nMo 0.666 0.332 0.251\nW 0.667 0.334 0.751\nSe 0.332 0.665 0.312\nSe 0.665 0.330 0.947\nSe 0.669 0.337 0.432\nSe 0.665 0.330 0.070\nSe 0.669 0.337 0.555\nSe 0.333 0.665 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 201 cm-1(0.21).\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: DyTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.24), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36154", "output": "4.43 4.43 8.53\n74 74 60\nDy 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.738 0.738 0.786\nTe 0.262 0.262 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2SeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.17), 382 cm-1(1.0), 472 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50214", "output": "6.61 6.61 6.61\n146 146 48\nY 0.344 0.344 -0.000\nY 0.656 0.656 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: CoAsS.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.9), 281 cm-1(0.7), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9617", "output": "5.60 5.60 5.61\n90 90 90\nCo 0.502 0.494 0.240\nCo 0.502 0.994 0.760\nCo 0.002 0.006 0.240\nCo 0.002 0.506 0.760\nAs 0.383 0.879 0.370\nAs 0.883 0.621 0.370\nAs 0.383 0.379 0.630\nAs 0.883 0.121 0.630\nS 0.622 0.119 0.129\nS 0.122 0.381 0.129\nS 0.122 0.881 0.871\nS 0.622 0.619 0.871"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Ti2O7.\nThe space group number is: 42.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.66), 201 cm-1(1.0), 221 cm-1(0.56), 241 cm-1(0.47), 281 cm-1(0.3), 312 cm-1(0.86), 462 cm-1(0.12), 492 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46527", "output": "4.06 4.06 11.07\n100 100 90\nBa 0.440 0.429 0.367\nBa 0.258 0.244 1.000\nBa 0.072 0.062 0.632\nTi 0.864 0.827 0.190\nTi 0.674 0.637 0.810\nO 0.932 0.943 0.373\nO 0.842 0.357 0.189\nO 0.144 0.659 0.811\nO 0.653 0.168 0.811\nO 0.333 0.848 0.189\nO 0.744 0.757 1.000\nO 0.558 0.569 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 161 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29649", "output": "7.20 7.20 7.20\n32 32 32\nZn 0.000 0.000 0.000\nI 0.747 0.747 0.747\nI 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YN.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.65), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13835", "output": "4.02 4.02 4.91\n90 90 120\nY 0.667 0.333 0.444\nY 0.333 0.667 0.944\nN 0.667 0.333 0.944\nN 0.333 0.667 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCO3.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.21), 1397 cm-1(1.0).\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: KAgC2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.16), 271 cm-1(1.0), 553 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7638", "output": "4.22 4.22 5.31\n90 90 90\nK 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nC 0.000 0.000 0.617\nC 0.000 0.000 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrClO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.08), 141 cm-1(0.3), 181 cm-1(1.0), 241 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3747", "output": "3.20 3.86 7.72\n90 90 90\nCr 0.000 0.000 0.111\nCr 0.500 0.500 0.889\nCl 0.000 0.500 0.670\nCl 0.500 0.000 0.330\nO 0.500 0.000 0.947\nO 0.000 0.500 0.053"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2N2O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.07), 422 cm-1(0.1), 492 cm-1(0.14), 854 cm-1(1.0), 884 cm-1(0.93), 945 cm-1(0.34), 1025 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9603", "output": "4.89 5.27 5.27\n116 90 90\nSi 0.729 0.024 0.671\nSi 0.229 0.976 0.329\nSi 0.229 0.329 0.976\nSi 0.729 0.671 0.024\nN 0.384 0.093 0.659\nN 0.884 0.907 0.341\nN 0.884 0.341 0.907\nN 0.384 0.659 0.093\nO 0.783 0.784 0.784\nO 0.283 0.216 0.216"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1112", "output": "4.23 4.23 4.23\n60 60 60\nPb 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: NaAuO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.12), 312 cm-1(0.11), 523 cm-1(1.0), 563 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36835", "output": "3.05 3.64 5.62\n80 74 65\nNa 0.500 0.500 0.500\nAu 0.500 -0.000 0.000\nO 0.089 0.070 0.752\nO 0.911 0.930 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSrSiHO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.17), 211 cm-1(0.5), 442 cm-1(0.38), 704 cm-1(0.41), 814 cm-1(0.33), 874 cm-1(0.92), 894 cm-1(1.0), 1055 cm-1(0.09), 1266 cm-1(0.15).\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: LiMgN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22546", "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: AlPS4.\nThe space group number is: 16.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(1.0), 523 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5353", "output": "5.70 5.70 9.37\n90 90 90\nAl 0.000 0.000 0.000\nAl 0.500 0.000 0.500\nP 0.000 0.500 0.000\nP 0.000 0.000 0.500\nS 0.212 0.276 0.117\nS 0.212 0.724 0.883\nS 0.788 0.276 0.883\nS 0.788 0.724 0.117\nS 0.774 0.792 0.620\nS 0.774 0.208 0.380\nS 0.226 0.792 0.380\nS 0.226 0.208 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbBr3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.24), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36888", "output": "5.93 5.89 5.94\n89 88 89\nRb -0.072 -0.001 0.952\nPb 0.515 0.500 0.501\nBr 0.564 0.000 0.479\nBr 0.021 0.500 0.555\nBr 0.532 0.501 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbScO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 442 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2616", "output": "3.26 3.26 12.81\n90 90 120\nRb 0.333 0.667 0.250\nRb 0.667 0.333 0.750\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nO 0.333 0.667 0.584\nO 0.667 0.333 0.084\nO 0.333 0.667 0.916\nO 0.667 0.333 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 804 cm-1(1.0), 1035 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3702", "output": "3.81 3.81 6.84\n90 90 90\nCa 0.000 0.500 0.806\nCa 0.500 0.000 0.194\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nCl 0.500 0.000 0.651\nCl 0.000 0.500 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 291 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8195", "output": "3.81 4.05 7.42\n104 90 118\nCa 0.797 0.595 0.753\nCa 0.203 0.405 0.247\nC 0.079 0.159 0.565\nC 0.921 0.841 0.435\nC 0.452 0.905 0.059\nC 0.548 0.095 0.941"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4Al3Si3ClO12.\nThe space group number is: 218.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.11), 422 cm-1(0.2), 653 cm-1(0.07), 714 cm-1(0.12), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23878", "output": "8.93 8.93 8.93\n90 90 90\nNa 0.324 0.324 0.676\nNa 0.676 0.324 0.324\nNa 0.676 0.676 0.676\nNa 0.176 0.176 0.176\nNa 0.176 0.824 0.824\nNa 0.824 0.824 0.176\nNa 0.324 0.676 0.324\nNa 0.824 0.176 0.824\nAl 0.750 0.000 0.500\nAl 0.000 0.500 0.750\nAl 0.500 0.250 0.000\nAl 0.500 0.750 0.000\nAl 0.250 0.000 0.500\nAl 0.000 0.500 0.250\nSi 0.500 0.000 0.750\nSi 0.750 0.500 0.000\nSi 0.000 0.750 0.500\nSi 0.250 0.500 0.000\nSi 0.000 0.250 0.500\nSi 0.500 0.000 0.250\nCl 0.500 0.500 0.500\nCl 0.000 0.000 0.000\nO 0.351 0.362 0.934\nO 0.851 0.566 0.138\nO 0.934 0.351 0.362\nO 0.851 0.434 0.862\nO 0.862 0.149 0.566\nO 0.934 0.649 0.638\nO 0.566 0.138 0.851\nO 0.066 0.649 0.362\nO 0.149 0.434 0.138\nO 0.351 0.638 0.066\nO 0.149 0.566 0.862\nO 0.362 0.066 0.649\nO 0.649 0.638 0.934\nO 0.566 0.862 0.149\nO 0.138 0.149 0.434\nO 0.638 0.934 0.649\nO 0.066 0.351 0.638\nO 0.138 0.851 0.566\nO 0.434 0.138 0.149\nO 0.649 0.362 0.066\nO 0.862 0.851 0.434\nO 0.638 0.066 0.351\nO 0.362 0.934 0.351\nO 0.434 0.862 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiCl2O8.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.11), 884 cm-1(1.0), 1146 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29328", "output": "7.61 7.61 7.61\n36 36 36\nNi 0.000 0.000 0.000\nCl 0.252 0.252 0.252\nCl 0.748 0.748 0.748\nO 0.263 0.991 0.573\nO 0.573 0.263 0.991\nO 0.991 0.573 0.263\nO 0.737 0.009 0.427\nO 0.427 0.737 0.009\nO 0.009 0.427 0.737\nO 0.185 0.185 0.185\nO 0.815 0.815 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnF3.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.31), 231 cm-1(0.69), 302 cm-1(0.78), 382 cm-1(1.0), 503 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48137", "output": "5.23 5.22 8.36\n90 90 90\nLi 0.483 0.863 0.002\nLi 0.983 0.363 0.498\nLi 0.483 0.637 0.502\nLi 0.983 0.137 0.998\nMn 0.450 0.354 0.175\nMn 0.950 0.854 0.325\nMn 0.450 0.146 0.675\nMn 0.950 0.646 0.825\nF 0.728 0.994 0.838\nF 0.228 0.494 0.662\nF 0.724 0.455 0.651\nF 0.647 0.953 0.493\nF 0.147 0.047 0.507\nF 0.724 0.045 0.151\nF 0.728 0.506 0.338\nF 0.228 0.006 0.162\nF 0.224 0.955 0.849\nF 0.647 0.547 -0.007\nF 0.224 0.545 0.349\nF 0.147 0.453 0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4V2SiGeO10.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.16), 221 cm-1(0.14), 312 cm-1(0.16), 362 cm-1(0.2), 412 cm-1(0.62), 462 cm-1(0.28), 503 cm-1(0.2), 693 cm-1(0.68), 844 cm-1(1.0), 925 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42958", "output": "6.47 6.47 4.50\n90 90 90\nLi 0.756 0.756 0.000\nLi 0.756 0.244 0.000\nLi 0.244 0.756 0.000\nLi 0.244 0.244 0.000\nV 0.000 0.500 0.592\nV 0.500 0.000 0.408\nSi 0.000 0.000 0.500\nGe 0.500 0.500 0.500\nO 0.500 0.284 0.259\nO 0.500 0.716 0.259\nO 0.284 0.500 0.741\nO 0.205 0.000 0.282\nO 0.795 0.000 0.282\nO 0.000 0.205 0.718\nO 0.000 0.500 0.224\nO 0.500 0.000 0.776\nO 0.000 0.795 0.718\nO 0.716 0.500 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnZnF4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.33), 121 cm-1(0.58), 181 cm-1(0.54), 221 cm-1(0.48), 281 cm-1(1.0), 322 cm-1(0.55), 362 cm-1(0.57), 392 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9536", "output": "5.16 5.34 6.22\n115 110 90\nMn 0.508 0.976 0.979\nMn 0.008 0.503 -0.021\nZn 0.737 0.703 0.490\nZn 0.237 0.287 0.490\nF 0.134 0.674 0.731\nF 0.306 0.958 0.225\nF 0.822 0.296 0.291\nF 0.322 0.497 0.292\nF 0.737 0.069 0.779\nF 0.238 0.209 0.779\nF 0.634 0.556 0.731\nF 0.806 0.768 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdBr2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4204", "output": "3.96 6.64 25.11\n86 90 90\nPd 0.750 0.625 0.875\nPd 0.250 0.375 0.125\nPd 0.750 0.625 0.375\nPd 0.750 0.125 0.875\nPd 0.250 0.875 0.625\nPd 0.250 0.875 0.125\nPd 0.750 0.125 0.375\nPd 0.250 0.375 0.625\nBr 0.570 0.361 0.942\nBr 0.070 0.639 0.558\nBr 0.430 0.639 0.058\nBr 0.930 0.361 0.442\nBr 0.570 0.389 0.808\nBr 0.430 0.139 0.558\nBr 0.930 0.861 0.942\nBr 0.930 0.889 0.808\nBr 0.430 0.111 0.692\nBr 0.070 0.111 0.192\nBr 0.570 0.889 0.308\nBr 0.930 0.389 0.308\nBr 0.430 0.611 0.192\nBr 0.070 0.611 0.692\nBr 0.070 0.139 0.058\nBr 0.570 0.861 0.442"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHoS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 231 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1666", "output": "7.97 7.97 7.97\n29 29 29\nRb 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nS 0.769 0.769 0.769\nS 0.231 0.231 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 261 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29138", "output": "3.45 3.45 39.06\n89 90 120\nTe 0.333 0.667 0.330\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.234\nMo 0.333 0.667 0.094\nW 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 0.699\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.136\nSe 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi3BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 211 cm-1(1.0), 382 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40128", "output": "3.98 5.63 10.90\n121 111 44\nBi 0.521 0.766 0.277\nBi 0.521 0.213 0.723\nBi 0.521 0.989 -0.000\nBr 0.521 0.489 0.500\nO 0.021 0.149 0.159\nO 0.021 0.330 0.841\nO 0.021 0.830 0.841\nO 0.021 0.649 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2GeS3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.13), 211 cm-1(1.0), 261 cm-1(0.47), 302 cm-1(0.87), 352 cm-1(0.47), 382 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10587", "output": "6.54 6.88 6.88\n118 90 90\nAg 0.492 0.305 0.995\nAg 0.992 0.695 0.005\nAg 0.492 0.995 0.305\nAg 0.992 0.005 0.695\nGe 0.959 0.339 0.339\nGe 0.459 0.661 0.661\nS 0.823 0.644 0.644\nS 0.323 0.356 0.356\nS 0.375 0.650 0.966\nS 0.375 0.966 0.650\nS 0.875 0.034 0.350\nS 0.875 0.350 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5CuSe8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.66), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13358", "output": "7.50 7.50 7.50\n60 60 60\nAl 0.250 0.250 0.250\nAl 0.104 0.632 0.632\nAl 0.632 0.632 0.104\nAl 0.632 0.104 0.632\nAl 0.632 0.632 0.632\nCu 0.000 0.000 0.000\nSe 0.384 0.384 0.384\nSe 0.384 0.849 0.384\nSe 0.384 0.384 0.849\nSe 0.849 0.384 0.384\nSe 0.394 0.869 0.869\nSe 0.869 0.869 0.394\nSe 0.869 0.394 0.869\nSe 0.869 0.869 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSeS.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28903", "output": "3.26 3.26 34.85\n90 90 119\nW 0.333 0.667 0.095\nW 0.333 0.667 0.472\nW 0.667 0.333 0.280\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.329\nSe 0.667 0.333 0.423\nSe 0.667 0.333 0.521\nSe 0.333 0.667 0.231\nS 0.333 0.667 0.701\nS 0.667 0.333 0.050\nS 0.667 0.333 0.140\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2IO.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.06), 241 cm-1(0.22), 462 cm-1(1.0), 482 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14038", "output": "6.71 7.10 9.69\n111 100 90\nHg 0.223 0.089 0.853\nHg 0.277 0.236 0.147\nHg 0.777 0.911 0.147\nHg 0.723 0.764 0.853\nHg 0.228 0.148 0.495\nHg 0.272 0.653 0.505\nHg 0.772 0.852 0.505\nHg 0.728 0.347 0.495\nI 0.314 0.781 0.222\nI 0.186 0.558 0.778\nI 0.686 0.219 0.778\nI 0.814 0.442 0.222\nO 0.163 0.948 0.607\nO 0.337 0.341 0.393\nO 0.837 0.052 0.393\nO 0.663 0.659 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WS6.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.51), 392 cm-1(0.13), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28543", "output": "3.19 3.19 27.19\n90 90 120\nMo 0.333 0.667 0.117\nMo 0.333 0.667 0.577\nW 0.667 0.333 0.347\nS 0.333 0.667 0.405\nS 0.667 0.333 0.059\nS 0.667 0.333 0.519\nS 0.667 0.333 0.175\nS 0.667 0.333 0.635\nS 0.333 0.667 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3BrO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 603 cm-1(0.2), 995 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54710", "output": "4.13 4.13 4.13\n75 75 75\nH 0.303 0.636 0.303\nH 0.303 0.303 0.636\nH 0.636 0.303 0.303\nBr -0.003 -0.003 -0.003\nO 0.451 0.451 0.451"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbS.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1351", "output": "3.97 3.97 3.97\n60 60 60\nYb 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: Ca3AsCl3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 241 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3945", "output": "5.73 5.73 5.73\n90 90 90\nCa 0.500 0.000 0.000\nCa 0.000 0.500 0.000\nCa 0.000 0.000 0.500\nAs 0.000 0.000 0.000\nCl 0.500 0.000 0.500\nCl 0.500 0.500 0.000\nCl 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 251 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22657", "output": "4.82 4.82 4.82\n60 60 60\nLi 0.000 0.000 0.000\nMg 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: Te2MoW3Se2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.4), 342 cm-1(0.19), 402 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28983", "output": "3.32 3.32 38.91\n89 90 119\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.518\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.094\nW 0.333 0.667 0.469\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.702\nSe 0.333 0.667 0.616\nS 0.333 0.667 0.321\nS 0.667 0.333 0.055\nS 0.667 0.333 0.133\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.44), 241 cm-1(0.56), 312 cm-1(0.28), 372 cm-1(0.26), 563 cm-1(1.0), 593 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1240", "output": "5.56 5.56 5.56\n55 55 55\nLi 0.281 0.281 0.281\nLi 0.781 0.781 0.781\nNb 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.104 0.369 0.720\nO 0.720 0.104 0.369\nO 0.369 0.720 0.104\nO 0.869 0.604 0.220\nO 0.220 0.869 0.604\nO 0.604 0.220 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6FeO3F3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.32), 422 cm-1(0.53), 462 cm-1(0.7), 543 cm-1(1.0), 603 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42298", "output": "5.34 5.34 5.34\n100 100 100\nLi 0.999 0.661 0.358\nLi 0.999 0.358 0.661\nLi 0.358 0.661 0.999\nLi 0.661 0.358 0.999\nLi 0.358 0.999 0.661\nLi 0.661 0.999 0.358\nFe 0.928 0.928 0.928\nO 0.106 0.729 0.729\nO 0.729 0.729 0.106\nO 0.729 0.106 0.729\nF 0.288 0.892 0.288\nF 0.288 0.288 0.892\nF 0.892 0.288 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBS3.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.38), 211 cm-1(0.18), 281 cm-1(0.17), 402 cm-1(0.12), 784 cm-1(1.0), 834 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40385", "output": "6.11 7.18 8.73\n90 90 90\nTb 0.055 0.620 0.716\nTb 0.445 0.120 0.716\nTb 0.555 0.880 0.216\nTb 0.945 0.380 0.216\nB 0.398 0.358 0.048\nB 0.602 0.642 0.548\nB 0.102 0.858 0.048\nB 0.898 0.142 0.548\nS 0.330 0.824 0.915\nS 0.670 0.176 0.415\nS 0.876 0.991 0.712\nS 0.636 0.207 0.019\nS 0.624 0.491 0.712\nS 0.864 0.707 0.019\nS 0.136 0.293 0.519\nS 0.170 0.324 0.915\nS 0.124 0.009 0.212\nS 0.830 0.676 0.415\nS 0.364 0.793 0.519\nS 0.376 0.509 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBr.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8583", "output": "4.09 4.09 4.09\n60 60 60\nAg 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: Li3As.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 302 cm-1(0.53), 442 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62288", "output": "4.34 4.34 7.75\n90 90 120\nLi 0.000 0.000 0.750\nLi 0.000 0.000 0.250\nLi 0.667 0.333 0.415\nLi 0.333 0.667 0.915\nLi 0.333 0.667 0.585\nLi 0.667 0.333 0.085\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: CrNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.39), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35794", "output": "4.17 4.17 4.17\n60 60 60\nCr 0.000 0.000 0.000\nNi 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: NdHO2.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.3), 201 cm-1(0.16), 291 cm-1(0.6), 322 cm-1(1.0), 452 cm-1(0.35), 693 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54686", "output": "4.40 3.84 6.27\n90 107 90\nNd 0.331 0.222 0.692\nNd 0.669 0.722 0.308\nH 0.031 0.638 0.949\nH 0.969 0.138 0.051\nO 0.239 0.724 0.460\nO 0.761 0.224 0.540\nO 0.235 0.736 0.944\nO 0.765 0.236 0.056"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH4O3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.64), 211 cm-1(0.35), 251 cm-1(0.46), 271 cm-1(0.7), 332 cm-1(0.19), 603 cm-1(0.54), 683 cm-1(1.0), 814 cm-1(0.08), 1116 cm-1(0.43), 1678 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51016", "output": "3.99 5.78 7.17\n90 90 90\nBa -0.000 0.194 0.683\nBa 0.000 0.694 0.317\nH 0.799 0.205 0.126\nH 0.201 0.205 0.126\nH 0.201 0.705 0.874\nH 0.799 0.705 0.874\nH 0.500 0.408 -0.023\nH 0.500 0.908 0.023\nH 0.500 0.597 0.592\nH 0.500 0.097 0.408\nO 0.000 0.195 0.213\nO -0.000 0.695 0.787\nO 0.500 0.238 0.968\nO 0.500 0.738 0.032\nO 0.500 0.456 0.517\nO 0.500 0.956 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbP2S8.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.16), 362 cm-1(0.32), 533 cm-1(1.0), 593 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29480", "output": "9.43 11.66 11.75\n119 90 90\nNb 0.500 0.571 0.141\nNb 0.500 0.429 0.859\nNb 0.000 0.071 0.141\nNb 0.000 0.929 0.859\nP 0.517 0.125 0.622\nP 0.983 0.625 0.622\nP 0.017 0.998 0.622\nP 0.483 0.498 0.622\nP 0.517 0.502 0.378\nP 0.017 0.375 0.378\nP 0.483 0.875 0.378\nP 0.983 0.002 0.378\nS 0.880 0.077 0.774\nS 0.829 0.092 0.333\nS 0.779 0.014 0.000\nS 0.371 0.644 0.000\nS 0.578 0.364 0.435\nS 0.620 0.803 0.226\nS 0.171 0.241 0.333\nS 0.880 0.303 0.226\nS 0.922 0.864 0.435\nS 0.871 0.856 -0.000\nS 0.671 0.259 0.667\nS 0.129 0.144 0.000\nS 0.329 0.408 0.667\nS 0.221 0.986 -0.000\nS 0.380 0.197 0.774\nS 0.120 0.923 0.226\nS 0.279 0.486 -0.000\nS 0.078 0.136 0.565\nS 0.578 0.929 0.565\nS 0.629 0.356 -0.000\nS 0.078 0.571 0.435\nS 0.422 0.071 0.435\nS 0.721 0.514 0.000\nS 0.171 0.908 0.667\nS 0.829 0.759 0.667\nS 0.329 0.741 0.333\nS 0.671 0.592 0.333\nS 0.380 0.423 0.226\nS 0.620 0.577 0.774\nS 0.422 0.636 0.565\nS 0.120 0.697 0.774\nS 0.922 0.429 0.565"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 673 cm-1(0.11), 1246 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63210", "output": "3.21 4.35 5.00\n85 108 105\nB 0.566 0.000 0.131\nB 0.435 0.500 0.869\nB 0.565 0.492 0.386\nB 0.178 0.992 0.614\nN 0.778 0.840 0.391\nN 0.387 0.340 0.609\nN 0.511 0.321 0.131\nN 0.379 0.821 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeBr2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.28), 121 cm-1(1.0), 231 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33799", "output": "7.59 7.59 3.66\n90 90 90\nSe 0.000 0.000 0.000\nSe 0.500 0.500 0.500\nBr 0.323 0.323 0.000\nBr 0.677 0.677 0.000\nBr 0.823 0.177 0.500\nBr 0.177 0.823 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfB4H16.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 503 cm-1(0.44), 1186 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24661", "output": "5.75 5.75 5.75\n90 90 90\nHf 0.000 0.000 0.000\nB 0.230 0.770 0.770\nB 0.770 0.770 0.230\nB 0.770 0.230 0.770\nB 0.230 0.230 0.230\nH 0.017 0.738 0.738\nH 0.983 0.738 0.262\nH 0.738 0.983 0.262\nH 0.738 0.017 0.738\nH 0.262 0.262 0.017\nH 0.350 0.650 0.650\nH 0.650 0.650 0.350\nH 0.350 0.350 0.350\nH 0.262 0.738 0.983\nH 0.017 0.262 0.262\nH 0.262 0.017 0.262\nH 0.983 0.262 0.738\nH 0.262 0.983 0.738\nH 0.738 0.738 0.017\nH 0.650 0.350 0.650\nH 0.738 0.262 0.983"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAsSe2.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.41), 131 cm-1(0.34), 181 cm-1(1.0), 261 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11212", "output": "6.51 6.51 12.80\n101 101 106\nK 0.220 0.218 0.264\nK 0.412 0.900 0.497\nK 0.780 0.658 0.764\nK 0.461 0.850 0.997\nAs 0.841 0.603 0.175\nAs 0.880 0.458 0.444\nAs 0.165 0.280 0.675\nAs 0.019 0.319 0.944\nSe 0.230 0.692 0.207\nSe 0.674 0.383 0.976\nSe 0.563 0.451 0.505\nSe 0.725 0.264 0.241\nSe 0.253 0.668 0.707\nSe 0.944 0.113 0.476\nSe 0.012 0.002 0.005\nSe 0.825 0.164 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 503 cm-1(1.0).\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: Ta2O5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.16), 231 cm-1(0.46), 342 cm-1(0.27), 392 cm-1(1.0), 563 cm-1(0.44), 704 cm-1(0.14), 744 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54662", "output": "3.93 3.93 5.79\n69 69 81\nTa 0.231 0.151 0.708\nTa 0.849 0.769 0.292\nO 0.632 0.224 0.348\nO 0.241 0.111 0.044\nO 0.272 0.728 0.500\nO 0.889 0.759 0.956\nO 0.776 0.368 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2Te4.\nThe space group number is: 97.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.14), 111 cm-1(0.26), 271 cm-1(1.0), 302 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31173", "output": "6.75 6.79 6.79\n75 60 60\nSr 0.750 1.000 0.000\nAl 0.250 0.500 0.500\nAl 0.750 0.500 0.500\nTe 0.174 0.500 0.152\nTe 0.326 0.848 0.500\nTe 0.674 0.152 0.500\nTe 0.826 0.500 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO2F2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.38), 231 cm-1(1.0), 955 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3924", "output": "5.60 5.60 5.60\n44 44 44\nU 0.000 0.000 0.000\nO 0.118 0.118 0.118\nO 0.882 0.882 0.882\nF 0.337 0.337 0.337\nF 0.663 0.663 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaClO3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.12), 221 cm-1(0.11), 452 cm-1(0.06), 583 cm-1(0.08), 894 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54379", "output": "6.54 6.54 6.54\n90 90 90\nNa 0.070 0.070 0.070\nNa 0.930 0.570 0.430\nNa 0.430 0.930 0.570\nNa 0.570 0.430 0.930\nCl 0.914 0.086 0.586\nCl 0.586 0.914 0.086\nCl 0.414 0.414 0.414\nCl 0.086 0.586 0.914\nO 0.701 0.094 -0.001\nO 0.201 0.406 0.001\nO 0.406 0.001 0.201\nO 0.094 -0.001 0.701\nO 0.906 0.499 0.799\nO 0.499 0.799 0.906\nO -0.001 0.701 0.094\nO 0.799 0.906 0.499\nO 0.501 0.299 0.594\nO 0.001 0.201 0.406\nO 0.299 0.594 0.501\nO 0.594 0.501 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbNO.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 161 cm-1(0.11), 201 cm-1(0.18), 271 cm-1(0.47), 452 cm-1(1.0), 673 cm-1(0.23).\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: Li4MnF7.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 342 cm-1(0.23), 432 cm-1(0.41), 563 cm-1(0.63), 683 cm-1(0.39).\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: SmCuSeO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.19), 352 cm-1(1.0), 452 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8196", "output": "3.96 3.96 8.78\n90 90 90\nSm 0.500 0.000 0.634\nSm 0.000 0.500 0.366\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nSe 0.500 0.000 0.180\nSe 0.000 0.500 0.820\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Pd3O4.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.09), 221 cm-1(0.14), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3822", "output": "3.08 5.50 7.31\n112 102 90\nNa 0.798 0.298 0.595\nNa 0.202 0.702 0.405\nPd 0.107 0.107 0.214\nPd 0.893 0.893 0.786\nPd 0.500 0.500 -0.000\nO 0.616 0.870 0.232\nO 0.384 0.130 0.768\nO 0.384 0.638 0.768\nO 0.616 0.362 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 784 cm-1(0.1), 995 cm-1(1.0), 1166 cm-1(0.38).\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: CdH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.51), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29805", "output": "3.55 3.55 4.63\n89 90 119\nCd 0.000 0.063 -0.000\nH 0.666 0.396 0.547\nH 0.334 0.730 0.453\nO 0.666 0.396 0.759\nO 0.334 0.730 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4Sb2O3.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.25), 151 cm-1(0.18), 332 cm-1(0.65), 663 cm-1(1.0), 704 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13047", "output": "6.27 6.27 14.38\n90 90 119\nK 0.000 0.000 0.734\nK 0.333 0.667 0.607\nK 0.333 0.667 0.946\nK 0.667 0.333 0.446\nK 0.000 0.000 0.493\nK 0.000 0.000 0.993\nK 0.667 0.333 0.107\nK 0.000 0.000 0.234\nSb 0.333 0.667 0.172\nSb 0.667 0.333 0.672\nSb 0.333 0.667 0.364\nSb 0.667 0.333 0.864\nO 0.823 0.647 0.609\nO 0.823 0.177 0.609\nO 0.177 0.353 0.109\nO 0.647 0.823 0.109\nO 0.353 0.177 0.609\nO 0.177 0.823 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 734 cm-1(0.76), 925 cm-1(0.3), 1035 cm-1(1.0), 1156 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53982", "output": "2.59 4.30 4.86\n90 90 90\nB 0.750 0.092 0.661\nB 0.250 0.592 0.839\nB 0.750 0.408 0.161\nB 0.250 0.908 0.339\nN 0.750 0.393 0.820\nN 0.250 0.607 0.180\nN 0.250 0.893 0.680\nN 0.750 0.107 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAg2GeS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.48), 161 cm-1(0.18), 211 cm-1(0.42), 231 cm-1(0.8), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2550", "output": "6.32 6.32 6.32\n100 114 114\nBa 0.000 0.000 0.000\nAg 0.500 0.250 0.750\nAg 0.500 0.750 0.250\nGe -0.000 0.500 0.500\nS 0.619 0.152 0.152\nS -0.000 0.848 0.467\nS 0.000 0.467 0.848\nS 0.381 0.533 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.26), 281 cm-1(1.0), 352 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28704", "output": "3.29 3.29 34.98\n90 90 120\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.279\nMo 0.667 0.333 0.658\nW 0.333 0.667 0.469\nSe 0.333 0.667 0.327\nSe 0.333 0.667 0.707\nSe 0.667 0.333 0.420\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.231\nSe 0.333 0.667 0.610\nS 0.667 0.333 0.053\nS 0.667 0.333 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.08), 271 cm-1(1.0), 392 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26396", "output": "3.99 3.99 9.33\n90 90 90\nPr 0.000 0.000 0.000\nBi 0.500 0.500 0.276\nBi 0.500 0.500 0.724\nBr 0.000 0.000 0.500\nO 0.500 0.000 0.159\nO 0.500 0.000 0.841\nO 0.000 0.500 0.841\nO 0.000 0.500 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 362 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49936", "output": "3.35 5.82 3.35\n106 59 106\nNa 0.500 0.500 0.500\nTm 0.000 0.000 0.000\nO 0.263 0.789 0.263\nO 0.737 0.211 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.21), 412 cm-1(0.22), 714 cm-1(0.12), 774 cm-1(0.15), 804 cm-1(0.18), 935 cm-1(0.72), 1005 cm-1(1.0), 1085 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34660", "output": "5.13 5.27 7.03\n71 74 85\nSi 0.387 0.718 0.593\nSi 0.439 0.634 0.049\nSi 0.180 0.275 0.441\nSi 0.865 0.695 0.247\nO 0.450 0.634 0.818\nO 0.169 0.962 0.573\nO 0.263 0.457 0.568\nO 0.726 0.741 0.055\nO 0.668 0.830 0.414\nO 0.178 0.810 0.140\nO 0.891 0.381 0.386\nO 0.398 0.331 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.49), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29803", "output": "3.55 3.55 4.63\n90 90 119\nCd 0.000 0.000 0.000\nH 0.667 0.333 0.547\nH 0.333 0.667 0.453\nO 0.667 0.333 0.759\nO 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W2Se3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28901", "output": "3.29 3.29 35.09\n90 90 119\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.279\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.328\nSe 0.333 0.667 0.706\nSe 0.667 0.333 0.420\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.231\nSe 0.333 0.667 0.610\nS 0.667 0.333 0.053\nS 0.667 0.333 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 372 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22565", "output": "3.86 3.86 9.85\n89 89 90\nSn 0.500 0.500 0.739\nSn 0.000 1.000 0.004\nSn 0.500 0.500 0.239\nSn 1.000 0.000 0.504\nO 0.000 0.500 0.122\nO 0.500 0.000 0.621\nO 1.000 0.500 0.622\nO 0.500 1.000 0.121"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNO2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.12), 1206 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8812", "output": "4.43 4.02 4.43\n71 81 71\nK 0.016 0.964 0.016\nN 0.496 0.559 0.496\nO 0.406 0.404 0.776\nO 0.776 0.404 0.406"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2S3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 784 cm-1(1.0), 844 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30452", "output": "5.45 5.45 7.65\n110 69 120\nB 0.584 0.416 0.249\nB 0.916 0.084 0.251\nB 0.084 0.916 0.749\nB 0.416 0.584 0.751\nS 0.919 0.419 0.250\nS 0.250 0.081 0.250\nS 0.581 0.750 0.250\nS 0.419 0.250 0.750\nS 0.750 0.919 0.750\nS 0.081 0.581 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiVO4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.29), 171 cm-1(0.37), 261 cm-1(1.0), 432 cm-1(0.85), 482 cm-1(0.33), 553 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49143", "output": "5.45 5.45 5.45\n73 106 65\nTi 0.737 0.763 0.500\nTi 0.487 0.513 0.000\nV 0.237 0.263 0.500\nV 0.987 0.013 0.000\nO 0.560 0.239 0.799\nO 0.055 0.748 0.803\nO 0.011 0.288 0.701\nO 0.502 0.801 0.697\nO 0.011 0.690 0.299\nO 0.502 0.195 0.303\nO 0.962 0.239 0.201\nO 0.449 0.748 0.197"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3SbS4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.15), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42666", "output": "6.03 6.03 6.03\n90 90 90\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nLi 0.500 0.000 0.000\nSb 0.000 0.000 0.000\nS 0.226 0.226 0.226\nS 0.226 0.774 0.774\nS 0.774 0.226 0.774\nS 0.774 0.774 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.11), 251 cm-1(1.0), 422 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3567", "output": "4.03 4.03 9.29\n90 90 90\nBi 0.500 0.000 0.867\nBi 0.000 0.500 0.133\nI 0.000 0.500 0.668\nI 0.500 0.000 0.332\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: LiFeSiO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.14), 452 cm-1(0.19), 523 cm-1(0.14), 573 cm-1(0.21), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46735", "output": "5.13 5.13 6.58\n90 90 91\nLi 0.309 0.691 0.500\nLi 0.691 0.309 0.000\nFe 0.319 0.681 0.000\nFe 0.681 0.319 0.500\nSi 0.175 0.175 0.250\nSi 0.825 0.825 0.750\nO 0.139 0.768 0.760\nO 0.232 0.861 0.240\nO 0.317 0.302 0.453\nO 0.302 0.317 0.047\nO 0.698 0.683 0.547\nO 0.683 0.698 0.953\nO 0.768 0.139 0.740\nO 0.861 0.232 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlS2O8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.53), 462 cm-1(0.13), 1085 cm-1(1.0), 1166 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14253", "output": "5.00 5.00 7.43\n90 90 120\nK 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nS 0.333 0.667 0.279\nS 0.667 0.333 0.721\nO 0.173 0.827 0.347\nO 0.654 0.827 0.347\nO 0.173 0.346 0.347\nO 0.346 0.173 0.653\nO 0.667 0.333 0.916\nO 0.333 0.667 0.084\nO 0.827 0.654 0.653\nO 0.827 0.173 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReSe2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.5), 151 cm-1(0.38), 181 cm-1(0.48), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-600", "output": "6.68 6.80 6.86\n91 104 118\nRe 0.064 0.315 0.492\nRe 0.936 0.685 0.508\nRe 0.487 0.291 0.497\nRe 0.513 0.709 0.503\nSe 0.248 0.381 0.208\nSe 0.752 0.619 0.792\nSe 0.721 0.339 0.241\nSe 0.279 0.661 0.759\nSe 0.226 0.110 0.722\nSe 0.774 0.890 0.278\nSe 0.755 0.136 0.695\nSe 0.245 0.864 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3TaF8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.1), 191 cm-1(0.46), 271 cm-1(0.58), 302 cm-1(0.14), 492 cm-1(0.7), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40176", "output": "8.26 8.26 6.26\n90 90 119\nK 0.154 0.309 0.246\nK 0.846 0.691 0.746\nK 0.691 0.846 0.246\nK 0.154 0.846 0.246\nK 0.846 0.154 0.746\nK 0.309 0.154 0.746\nTa 0.333 0.667 0.739\nTa 0.667 0.333 0.239\nF 0.600 0.800 0.818\nF 0.200 0.400 0.818\nF 0.800 0.200 0.318\nF 0.200 0.800 0.818\nF 0.667 0.333 0.557\nF 0.333 0.667 0.057\nF 0.561 0.122 0.031\nF 0.561 0.439 0.031\nF 0.122 0.561 0.531\nF 0.439 0.878 0.531\nF 0.400 0.200 0.318\nF 0.439 0.561 0.531\nF 1.000 0.000 0.505\nF 0.000 1.000 0.005\nF 0.878 0.439 0.031\nF 0.800 0.600 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgF.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.53), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1261", "output": "3.71 3.71 6.12\n107 107 90\nHg 0.884 0.884 0.768\nHg 0.116 0.116 0.232\nF 0.687 0.687 0.373\nF 0.313 0.313 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4Sb2S.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.38), 131 cm-1(0.53), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13291", "output": "7.98 7.98 7.98\n110 110 107\nCa -0.000 0.869 0.511\nCa 0.512 0.000 0.370\nCa 0.131 0.142 0.130\nCa 0.369 0.500 0.011\nCa 0.642 0.631 0.630\nCa 0.500 0.012 0.870\nCa 0.858 0.488 0.989\nCa 0.988 0.358 0.489\nSb 0.123 0.750 0.873\nSb 0.250 0.623 0.373\nSb 0.377 0.250 0.627\nSb 0.750 0.877 0.127\nS 0.625 0.375 0.250\nS 0.875 0.125 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 151 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33812", "output": "10.50 10.50 4.13\n90 90 119\nNd 0.667 0.333 0.250\nNd 0.333 0.667 0.750\nI 0.203 0.407 0.250\nI 0.797 0.203 0.750\nI 0.407 0.203 0.750\nI 0.797 0.593 0.750\nI 0.203 0.797 0.250\nI 0.593 0.797 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd4S3NCl3.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 191 cm-1(1.0), 462 cm-1(0.35), 503 cm-1(0.7).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24333", "output": "9.32 9.32 6.86\n90 90 120\nNd 0.333 0.667 0.288\nNd 0.402 0.201 0.252\nNd 0.201 0.799 0.752\nNd 0.598 0.799 0.752\nNd 0.799 0.598 0.252\nNd 0.667 0.333 0.788\nNd 0.799 0.201 0.252\nNd 0.201 0.402 0.752\nS 0.937 0.469 0.532\nS 0.531 0.469 0.532\nS 0.469 0.937 0.032\nS 0.531 0.063 0.532\nS 0.469 0.531 0.032\nS 0.063 0.531 0.032\nN 0.333 0.667 0.631\nN 0.667 0.333 0.131\nCl 0.870 0.130 0.861\nCl 0.870 0.740 0.861\nCl 0.130 0.260 0.361\nCl 0.740 0.870 0.361\nCl 0.130 0.870 0.361\nCl 0.260 0.130 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSe2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.32), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28514", "output": "3.33 3.33 28.52\n90 90 120\nMo 0.667 0.333 0.349\nMo 0.333 0.667 0.118\nMo 0.333 0.667 0.580\nSe 0.333 0.667 0.408\nSe 0.667 0.333 0.177\nSe 0.667 0.333 0.639\nSe 0.333 0.667 0.291\nSe 0.667 0.333 0.060\nSe 0.667 0.333 0.521"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.26), 302 cm-1(0.49), 432 cm-1(0.86), 482 cm-1(1.0), 623 cm-1(0.24), 1136 cm-1(0.19), 1477 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53396", "output": "3.82 3.90 3.92\n90 89 90\nAl 0.000 0.219 0.238\nAl -0.000 0.719 0.762\nH 0.500 0.450 0.440\nH 0.500 0.950 0.560\nO 0.000 0.228 0.753\nO 0.500 0.745 0.719\nO 0.500 0.245 0.281\nO -0.000 0.728 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeF2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.75), 171 cm-1(0.23), 221 cm-1(0.46), 352 cm-1(1.0), 392 cm-1(0.43), 472 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10142", "output": "4.56 5.19 7.92\n90 90 90\nGe 0.244 0.990 0.624\nGe 0.744 0.510 0.376\nGe 0.756 0.490 0.876\nGe 0.256 0.010 0.124\nF 0.424 0.775 0.795\nF 0.924 0.725 0.205\nF 0.576 0.275 0.705\nF 0.076 0.225 0.295\nF 0.962 0.105 0.962\nF 0.462 0.395 0.038\nF 0.038 0.605 0.538\nF 0.538 0.895 0.462"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.12), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60631", "output": "9.01 9.01 9.01\n22 22 22\nSc 0.881 0.881 0.881\nSc 0.119 0.119 0.119\nH 0.805 0.805 0.805\nH 0.195 0.195 0.195\nCl 0.391 0.391 0.391\nCl 0.609 0.609 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 171 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38028", "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 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBiP2S6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.37), 90 cm-1(0.47), 111 cm-1(0.4), 221 cm-1(0.22), 261 cm-1(0.63), 412 cm-1(0.17), 492 cm-1(1.0), 523 cm-1(0.37), 563 cm-1(0.61), 623 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25632", "output": "6.65 7.39 9.86\n90 91 90\nK 0.697 0.473 0.498\nK 0.303 0.973 0.502\nBi 0.216 0.208 0.016\nBi 0.784 0.708 0.984\nP 0.315 0.689 0.175\nP 0.804 0.960 0.698\nP 0.685 0.189 0.825\nP 0.196 0.460 0.302\nS 0.912 0.380 0.825\nS 0.832 0.046 0.509\nS 0.058 0.879 0.809\nS 0.647 0.074 0.015\nS 0.408 0.265 0.274\nS 0.168 0.546 0.491\nS 0.353 0.574 0.985\nS 0.592 0.765 0.726\nS 0.088 0.880 0.175\nS 0.577 0.776 0.259\nS 0.942 0.379 0.191\nS 0.423 0.276 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-840", "output": "4.00 4.00 8.63\n90 90 116\nBr 0.151 0.151 0.118\nBr 0.349 0.349 0.618\nBr 0.651 0.651 0.382\nBr 0.849 0.849 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSbPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0).\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: TmTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36205", "output": "4.39 4.39 8.52\n75 75 60\nTm 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nTe 0.763 0.763 0.711\nTe 0.237 0.237 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa2I6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52555", "output": "13.63 13.63 7.06\n89 90 120\nSr 0.333 0.667 0.496\nSr -0.000 -0.000 -0.000\nSr 0.667 0.333 0.504\nCa 0.676 0.676 0.500\nCa 0.324 -0.000 0.500\nCa 0.658 -0.000 -0.000\nCa -0.000 0.324 0.500\nCa -0.000 0.658 0.000\nCa 0.342 0.342 -0.000\nI 0.772 0.897 0.743\nI 0.786 0.224 0.761\nI 0.897 0.772 0.257\nI 0.776 0.562 0.761\nI 0.542 0.105 0.246\nI 0.563 0.458 0.246\nI 0.438 0.214 0.761\nI 0.458 0.563 0.754\nI 0.214 0.438 0.239\nI 0.562 0.776 0.239\nI 0.126 0.228 0.743\nI 0.895 0.437 0.246\nI 0.437 0.895 0.754\nI 0.105 0.542 0.754\nI 0.224 0.786 0.239\nI 0.103 0.874 0.743\nI 0.228 0.126 0.257\nI 0.874 0.103 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSbRu.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22552", "output": "4.39 4.39 4.39\n60 60 60\nNb 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nRu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VO2F.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.52), 332 cm-1(0.42), 392 cm-1(0.82), 412 cm-1(1.0), 472 cm-1(0.71), 573 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43861", "output": "2.88 5.07 7.70\n108 100 90\nLi 0.172 0.503 0.344\nLi 0.829 0.477 0.659\nLi 0.337 0.023 0.675\nLi 0.995 -0.003 0.989\nV 0.663 0.025 0.325\nV 0.504 0.475 0.008\nO 0.083 0.750 0.167\nO 0.583 0.250 0.167\nO 0.245 0.238 0.489\nO 0.922 0.262 0.844\nF 0.750 0.761 0.500\nF 0.417 0.739 0.834"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCl.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 0 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51392", "output": "3.74 4.82 3.74\n49 80 49\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: Dy2TeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 362 cm-1(1.0), 432 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3336", "output": "3.92 3.92 6.80\n106 106 90\nDy 0.662 0.662 0.323\nDy 0.338 0.338 0.677\nTe 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: NbV3O10.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.52), 161 cm-1(0.52), 251 cm-1(0.38), 342 cm-1(0.28), 372 cm-1(0.18), 452 cm-1(1.0), 643 cm-1(0.9), 693 cm-1(0.89), 955 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30380", "output": "6.70 6.70 4.15\n90 90 90\nNb 0.750 0.250 0.500\nV 0.250 0.250 0.657\nV 0.750 0.750 0.343\nV 0.250 0.750 0.500\nO 0.033 0.750 0.271\nO 0.250 0.250 0.266\nO 0.250 0.533 0.729\nO 0.250 0.967 0.729\nO 0.467 0.750 0.271\nO 0.522 0.250 0.760\nO 0.750 0.022 0.240\nO 0.750 0.478 0.240\nO 0.750 0.750 0.734\nO 0.978 0.250 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNd2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53478", "output": "7.38 7.38 7.38\n109 109 109\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nNd 0.250 0.628 0.378\nNd 0.622 0.372 0.250\nNd 0.750 0.872 0.122\nNd 0.878 0.128 0.750\nS 0.147 0.145 0.144\nS 0.500 0.002 0.356\nS 0.353 0.498 0.998\nS 0.644 0.645 0.647\nS 0.498 0.998 0.853\nS 0.002 0.855 0.500\nS 0.856 0.502 0.000\nS 1.000 0.355 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCl2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23888", "output": "4.93 4.93 4.93\n60 60 60\nSr 0.000 0.000 0.000\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: RbCaCl3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.23), 101 cm-1(0.42), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36893", "output": "5.35 5.35 5.35\n90 90 89\nRb 0.989 -0.000 0.998\nCa 0.488 0.500 0.498\nCl 0.488 0.000 0.498\nCl 0.988 0.500 0.498\nCl 0.488 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CuF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.46), 322 cm-1(1.0), 382 cm-1(0.84).\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: TeMoWSe3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.85), 231 cm-1(0.29), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29210", "output": "3.39 3.39 36.16\n90 90 120\nTe 0.667 0.333 0.416\nTe 0.667 0.333 0.521\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.277\nW 0.333 0.667 0.469\nW 0.667 0.333 0.661\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.706\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.142\nSe 0.333 0.667 0.231\nSe 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.3), 231 cm-1(0.22), 392 cm-1(1.0), 472 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25192", "output": "7.54 7.54 4.40\n90 90 120\nS 0.114 0.114 0.500\nS 0.455 0.686 0.737\nS 0.686 0.455 0.263\nS 0.886 0.000 0.167\nS 0.232 0.545 0.071\nS 0.314 0.768 0.404\nS 0.545 0.232 0.929\nS 0.768 0.314 0.596\nS 0.000 0.886 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSe.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35695", "output": "4.22 4.22 6.83\n90 90 120\nMg 0.667 0.333 0.502\nMg 0.333 0.667 0.002\nSe 0.667 0.333 0.123\nSe 0.333 0.667 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCoF4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.29), 171 cm-1(0.77), 191 cm-1(0.84), 251 cm-1(0.85), 281 cm-1(0.76), 312 cm-1(1.0), 412 cm-1(0.5), 472 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9532", "output": "5.18 5.07 5.95\n110 112 90\nZn 0.724 0.771 0.509\nZn 0.285 0.266 0.518\nCo 0.526 0.021 0.023\nCo 0.033 0.490 0.022\nF 0.017 0.631 0.745\nF 0.346 0.888 0.249\nF 0.929 0.291 0.238\nF 0.433 0.389 0.255\nF 0.680 0.172 0.746\nF 0.186 0.146 0.764\nF 0.498 0.675 0.718\nF 0.826 0.787 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF3.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8589", "output": "4.06 4.06 4.06\n60 60 60\nBi 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.500 0.500 0.500\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pm2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 231 cm-1(0.77), 422 cm-1(0.58).\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: TiCdO3.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 241 cm-1(0.52), 302 cm-1(0.2), 332 cm-1(0.18), 503 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21262", "output": "5.35 5.47 7.74\n90 90 90\nTi 0.499 0.008 0.507\nTi 0.501 0.992 0.007\nTi 0.001 0.508 0.507\nTi 0.999 0.492 0.007\nCd 0.509 0.462 0.756\nCd 0.491 0.538 0.256\nCd 0.991 0.962 0.756\nCd 0.009 0.038 0.256\nO 0.092 0.530 0.744\nO 0.908 0.470 0.244\nO 0.303 0.308 0.042\nO 0.697 0.692 0.542\nO 0.197 0.808 0.042\nO 0.205 0.784 0.446\nO 0.295 0.284 0.446\nO 0.705 0.716 0.946\nO 0.592 0.970 0.244\nO 0.795 0.216 0.946\nO 0.803 0.192 0.542\nO 0.408 0.030 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1186", "output": "4.36 4.36 4.36\n60 60 60\nIn 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: YbClO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29370", "output": "9.13 9.13 9.13\n24 24 24\nYb 0.388 0.388 0.388\nYb 0.612 0.612 0.612\nCl 0.117 0.117 0.117\nCl 0.883 0.883 0.883\nO 0.303 0.303 0.303\nO 0.697 0.697 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12037", "output": "3.59 3.59 5.88\n90 90 90\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nSe 0.500 0.000 0.734\nSe 0.000 0.500 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SiO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.23), 241 cm-1(0.23), 261 cm-1(0.26), 402 cm-1(0.18), 482 cm-1(0.33), 553 cm-1(0.11), 683 cm-1(0.1), 824 cm-1(0.66), 905 cm-1(0.56), 975 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9609", "output": "4.84 6.10 6.11\n119 90 90\nNa 0.502 0.504 0.331\nNa 0.502 0.173 0.669\nNa 0.002 0.496 0.669\nNa 0.002 0.827 0.331\nSi 0.539 0.841 0.000\nSi 0.039 0.159 -0.000\nO 0.378 0.087 -0.000\nO 0.878 0.913 0.000\nO 0.482 0.580 0.739\nO 0.982 0.420 0.261\nO 0.482 0.841 0.261\nO 0.982 0.159 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoBr3.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 191 cm-1(0.18), 251 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4258", "output": "6.07 6.59 11.41\n90 90 90\nMo 0.729 0.256 0.500\nMo 0.229 0.744 0.000\nMo 0.271 0.256 0.500\nMo 0.771 0.744 0.000\nBr 0.500 0.093 0.664\nBr 0.000 0.907 0.836\nBr 0.500 0.093 0.336\nBr 0.000 0.907 0.164\nBr 0.000 0.416 0.000\nBr 0.500 0.584 0.500\nBr 0.500 0.054 0.000\nBr 0.000 0.946 0.500\nBr 0.000 0.411 0.345\nBr 0.500 0.589 0.155\nBr 0.000 0.411 0.655\nBr 0.500 0.589 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KYSn.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39508", "output": "5.27 5.27 5.27\n60 59 60\nK 0.000 0.000 0.000\nY 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: HgSO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.14), 291 cm-1(0.06), 543 cm-1(0.11), 623 cm-1(0.12), 935 cm-1(0.87), 1015 cm-1(1.0).\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: HoCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 271 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33814", "output": "8.95 8.95 3.58\n90 90 120\nHo 0.333 0.667 0.750\nHo 0.667 0.333 0.250\nCl 0.207 0.414 0.250\nCl 0.586 0.793 0.250\nCl 0.207 0.793 0.250\nCl 0.793 0.586 0.750\nCl 0.414 0.207 0.750\nCl 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.26), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49840", "output": "3.26 5.30 3.26\n107 60 107\nLi 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nO 0.245 0.735 0.245\nO 0.755 0.265 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 118.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.23), 764 cm-1(0.14), 995 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57807", "output": "6.92 6.92 7.08\n90 90 90\nSi 0.206 0.450 0.949\nSi 0.050 0.294 0.551\nSi 0.950 0.706 0.551\nSi 0.450 0.794 0.051\nSi 0.794 0.550 0.949\nSi 0.706 0.050 0.449\nSi 0.294 0.950 0.449\nSi 0.550 0.206 0.051\nO 0.662 0.162 0.250\nO 0.818 0.843 0.415\nO 0.182 0.157 0.415\nO 0.500 0.000 0.550\nO 0.843 0.182 0.585\nO 0.000 0.500 0.450\nO 0.318 0.657 0.915\nO 0.000 0.500 0.050\nO 0.500 0.000 0.950\nO 0.162 0.338 0.750\nO 0.338 0.838 0.250\nO 0.657 0.682 0.085\nO 0.343 0.318 0.085\nO 0.157 0.818 0.585\nO 0.682 0.343 0.915\nO 0.838 0.662 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.73), 211 cm-1(0.74), 241 cm-1(0.44), 302 cm-1(0.29), 352 cm-1(0.24), 422 cm-1(0.24), 462 cm-1(0.46), 613 cm-1(0.97), 663 cm-1(1.0), 693 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12393", "output": "5.21 5.52 7.43\n90 90 90\nU 0.284 0.375 0.192\nU 0.784 0.125 0.808\nU 0.716 0.875 0.308\nU 0.216 0.625 0.692\nO 0.916 0.865 0.571\nO 0.416 0.635 0.429\nO 0.084 0.365 0.929\nO 0.584 0.135 0.071\nO 0.927 0.598 0.253\nO 0.427 0.902 0.747\nO 0.073 0.098 0.247\nO 0.573 0.402 0.753\nO 0.038 0.355 0.591\nO 0.538 0.145 0.409\nO 0.962 0.855 0.909\nO 0.462 0.645 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbI2O.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26367", "output": "3.93 7.58 7.95\n104 104 90\nNb 0.020 0.708 0.999\nNb 0.021 0.292 0.001\nI 0.158 0.586 0.310\nI 0.129 0.068 0.256\nI 0.873 0.932 0.744\nI 0.848 0.414 0.690\nO 0.505 0.713 0.998\nO 0.507 0.287 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgO.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.36), 462 cm-1(0.31), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2133", "output": "3.63 5.62 6.73\n90 90 90\nHg 0.748 0.750 0.614\nHg 0.248 0.250 0.886\nHg 0.252 0.250 0.386\nHg 0.752 0.750 0.114\nO 0.079 0.750 0.863\nO 0.579 0.250 0.637\nO 0.921 0.250 0.137\nO 0.421 0.750 0.363"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.93), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1109", "output": "4.03 4.39 11.42\n90 90 90\nSn 0.250 0.373 0.621\nSn 0.750 0.627 0.379\nSn 0.750 0.873 0.879\nSn 0.250 0.127 0.121\nS 0.250 0.028 0.351\nS 0.750 0.972 0.649\nS 0.750 0.528 0.149\nS 0.250 0.472 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCu2Cl4.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 221 cm-1(0.07), 271 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53459", "output": "3.85 7.44 7.44\n56 58 58\nMn 0.500 0.775 0.725\nCu 0.314 0.118 0.068\nCu 0.686 0.432 0.382\nCl 0.038 0.008 -0.046\nCl -0.000 0.527 0.973\nCl 0.000 0.025 0.475\nCl 0.962 0.546 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3NaBe2F8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.16), 211 cm-1(0.11), 744 cm-1(1.0), 864 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21928", "output": "5.76 5.76 7.48\n90 90 119\nRb 0.333 0.667 0.826\nRb 0.000 0.000 0.500\nRb 0.667 0.333 0.174\nNa 0.000 0.000 0.000\nBe 0.333 0.667 0.262\nBe 0.667 0.333 0.738\nF 0.370 0.185 0.816\nF 0.630 0.815 0.184\nF 0.815 0.630 0.816\nF 0.815 0.185 0.816\nF 0.333 0.667 0.467\nF 0.667 0.333 0.533\nF 0.185 0.370 0.184\nF 0.185 0.815 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22633", "output": "3.10 3.10 20.28\n90 90 120\nSi 0.333 0.667 0.875\nSi 0.333 0.667 0.625\nSi 0.000 0.000 0.000\nSi 0.667 0.333 0.750\nSi 0.667 0.333 0.375\nSi 0.333 0.667 0.250\nSi 0.000 0.000 0.500\nSi 0.667 0.333 0.125\nC 0.333 0.667 0.344\nC 0.667 0.333 0.219\nC 0.667 0.333 0.844\nC 0.000 0.000 0.594\nC 0.333 0.667 0.969\nC 0.000 0.000 0.094\nC 0.333 0.667 0.719\nC 0.667 0.333 0.469"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSe2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(1.0).\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: ZnH2O2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.22), 191 cm-1(0.26), 251 cm-1(0.26), 362 cm-1(0.3), 392 cm-1(0.14), 422 cm-1(0.18), 523 cm-1(0.39), 663 cm-1(0.2), 683 cm-1(0.13), 854 cm-1(1.0), 945 cm-1(0.48), 1116 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54738", "output": "5.80 5.94 5.22\n90 90 90\nZn 0.389 0.100 0.620\nZn 0.611 0.600 0.880\nZn 0.889 0.400 0.380\nZn 0.111 0.900 0.120\nH 0.125 0.775 0.635\nH 0.875 0.275 0.865\nH 0.375 0.225 0.135\nH 0.625 0.725 0.365\nH 0.302 0.572 0.309\nH 0.198 0.428 0.809\nH 0.802 0.928 0.691\nH 0.698 0.072 0.191\nO 0.881 0.413 0.759\nO 0.639 0.879 0.683\nO 0.361 0.379 0.817\nO 0.139 0.621 0.317\nO 0.861 0.121 0.183\nO 0.381 0.087 0.241\nO 0.619 0.587 0.259\nO 0.119 0.913 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36391", "output": "3.45 3.45 3.45\n60 60 60\nSc 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: Li4CO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.13), 211 cm-1(0.32), 251 cm-1(0.3), 281 cm-1(0.23), 332 cm-1(0.39), 392 cm-1(0.47), 543 cm-1(0.6), 975 cm-1(1.0), 1055 cm-1(0.77), 1116 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34466", "output": "5.13 5.13 5.68\n90 90 89\nLi 0.117 0.421 0.039\nLi 0.421 0.117 0.539\nLi 0.883 0.579 0.539\nLi 0.412 0.588 0.392\nLi 0.057 0.943 0.224\nLi 0.588 0.412 0.892\nLi 0.579 0.883 0.039\nLi 0.943 0.057 0.724\nC 0.694 0.306 0.243\nC 0.306 0.694 0.743\nO 0.578 0.740 0.718\nO 0.740 0.578 0.218\nO 0.422 0.260 0.218\nO 0.260 0.422 0.718\nO 0.174 0.826 0.553\nO 0.826 0.174 0.053\nO 0.780 0.220 0.460\nO 0.220 0.780 0.960"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCdTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.79), 101 cm-1(1.0).\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: Li3MnSi2O7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.16), 402 cm-1(0.22), 432 cm-1(0.25), 492 cm-1(0.15), 543 cm-1(0.13), 593 cm-1(0.17), 784 cm-1(1.0), 905 cm-1(0.22), 985 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46743", "output": "4.62 5.23 6.74\n99 90 116\nLi 0.708 0.416 0.151\nLi 0.846 0.714 0.550\nLi 0.284 0.570 0.832\nMn -0.007 -0.006 0.007\nSi 0.585 0.163 0.714\nSi 0.436 0.836 0.290\nO 0.755 0.084 0.204\nO 0.891 0.457 0.692\nO 0.368 0.235 0.890\nO 0.689 0.922 0.786\nO 0.515 0.579 0.329\nO 0.339 0.986 0.502\nO 0.131 0.743 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCO3.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.11), 111 cm-1(0.1), 251 cm-1(0.57), 362 cm-1(0.82), 593 cm-1(0.4), 663 cm-1(0.09), 734 cm-1(0.12), 804 cm-1(0.91), 975 cm-1(0.63), 1146 cm-1(0.42), 1226 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34213", "output": "3.73 5.37 5.37\n109 90 90\nCa 0.750 0.806 0.194\nCa 0.250 0.194 0.806\nC -0.000 0.358 0.358\nC 0.500 0.642 0.642\nO 0.750 0.415 0.585\nO 0.250 0.585 0.415\nO 0.669 0.867 0.650\nO 0.331 0.650 0.867\nO 0.169 0.133 0.350\nO 0.831 0.350 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3BePCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.21), 392 cm-1(0.21), 462 cm-1(0.26), 553 cm-1(0.63), 573 cm-1(0.5), 714 cm-1(0.17), 814 cm-1(0.27), 975 cm-1(0.34), 1025 cm-1(1.0), 1085 cm-1(0.67), 1367 cm-1(0.8), 1518 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45075", "output": "4.70 6.86 8.06\n90 90 90\nLi 0.057 0.527 0.038\nLi 0.396 0.239 0.808\nLi 0.442 0.402 0.443\nLi 0.558 0.902 0.557\nLi 0.604 0.739 0.192\nLi 0.943 0.027 0.962\nBe 0.047 0.689 0.713\nBe 0.953 0.189 0.287\nP 0.050 0.769 0.360\nP 0.950 0.269 0.640\nC 0.544 0.714 0.870\nC 0.456 0.214 0.130\nO 0.937 0.601 0.254\nO 0.932 0.955 0.270\nO 0.609 0.262 0.257\nO 0.375 0.766 0.376\nO 0.923 0.766 0.539\nO 0.077 0.266 0.461\nO 0.430 0.638 0.999\nO 0.391 0.762 0.743\nO 0.068 0.455 0.730\nO 0.063 0.101 0.746\nO 0.820 0.747 0.871\nO 0.180 0.247 0.129\nO 0.625 0.266 0.624\nO 0.570 0.138 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTaGe3O9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.26), 251 cm-1(0.11), 302 cm-1(0.28), 402 cm-1(0.06), 513 cm-1(0.18), 683 cm-1(0.92), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27156", "output": "7.12 7.12 10.29\n90 90 120\nRb 0.667 0.333 0.000\nRb 0.667 0.333 0.500\nTa 0.333 0.667 0.000\nTa 0.333 0.667 0.500\nGe 0.075 0.785 0.750\nGe 0.710 0.925 0.750\nGe 0.215 0.290 0.750\nGe 0.215 0.925 0.250\nGe 0.075 0.290 0.250\nGe 0.710 0.785 0.250\nO 0.560 0.660 0.110\nO 0.100 0.660 0.610\nO 0.340 0.440 0.610\nO 0.100 0.660 0.890\nO 0.340 0.440 0.890\nO 0.560 0.900 0.890\nO 0.340 0.900 0.110\nO 0.560 0.660 0.390\nO 0.802 0.733 0.750\nO 0.100 0.440 0.110\nO 0.267 0.069 0.750\nO 0.931 0.198 0.750\nO 0.100 0.440 0.390\nO 0.802 0.069 0.250\nO 0.931 0.733 0.250\nO 0.267 0.198 0.250\nO 0.340 0.900 0.390\nO 0.560 0.900 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.11), 503 cm-1(1.0), 523 cm-1(0.99), 553 cm-1(0.63), 623 cm-1(0.15), 794 cm-1(0.72), 905 cm-1(0.34), 1045 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29840", "output": "5.12 4.91 4.67\n89 90 118\nAl 0.326 0.684 0.002\nAl 0.674 0.358 0.002\nH 0.780 0.968 0.722\nH 0.220 0.188 0.722\nH -0.000 0.604 0.581\nH 0.447 0.019 0.416\nH 0.553 0.572 0.416\nH 0.000 0.179 0.247\nO 0.618 0.013 0.766\nO 0.382 0.395 0.766\nO -0.000 0.672 0.779\nO 0.371 0.024 0.222\nO 0.629 0.653 0.222\nO 0.000 0.378 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.21), 121 cm-1(1.0), 161 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35966", "output": "4.08 4.08 8.09\n75 75 60\nLu 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.734 0.734 0.799\nSe 0.266 0.266 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 332 cm-1(1.0), 462 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12165", "output": "4.09 4.09 9.23\n90 90 90\nNd 0.000 0.500 0.127\nNd 0.500 0.000 0.873\nI 0.000 0.500 0.669\nI 0.500 0.000 0.331\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: ZnSiP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.18), 462 cm-1(1.0).\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: SrTiN2.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.07), 412 cm-1(1.0), 693 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2979", "output": "3.90 3.90 7.72\n90 90 90\nSr 0.500 0.000 0.162\nSr 0.000 0.500 0.838\nTi 0.000 0.500 0.413\nTi 0.500 0.000 0.587\nN 0.500 0.000 0.825\nN 0.000 0.500 0.175\nN 0.500 0.500 0.500\nN 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.61), 271 cm-1(0.63).\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: BN.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 744 cm-1(0.08), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62681", "output": "2.51 2.51 6.58\n90 90 120\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: FeSi4P4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 432 cm-1(0.59), 452 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2919", "output": "4.92 5.59 6.11\n85 111 109\nFe 1.000 0.001 0.000\nSi 0.681 0.222 0.784\nSi 0.239 0.661 0.569\nSi 0.344 0.400 0.114\nSi 0.847 0.029 0.302\nP 0.156 0.988 0.691\nP 0.635 0.600 0.883\nP 0.763 0.358 0.435\nP 0.329 0.781 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaI3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 121 cm-1(0.16), 191 cm-1(1.0), 261 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4249", "output": "9.61 6.00 11.81\n90 107 90\nGa 0.699 0.001 0.049\nGa 0.301 0.501 0.451\nGa 0.301 0.999 0.951\nGa 0.699 0.499 0.549\nI 0.834 0.744 0.215\nI 0.166 0.244 0.285\nI 0.166 0.256 0.785\nI 0.834 0.756 0.715\nI 0.833 0.259 0.949\nI 0.167 0.759 0.551\nI 0.167 0.741 0.051\nI 0.833 0.241 0.449\nI 0.501 0.766 0.879\nI 0.499 0.266 0.621\nI 0.499 0.234 0.121\nI 0.501 0.734 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeO2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1133", "output": "3.85 3.85 3.85\n60 59 59\nCe 0.000 0.000 0.000\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: KNdO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50936", "output": "6.58 6.58 6.58\n32 32 32\nK 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nO 0.231 0.231 0.231\nO 0.769 0.769 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcBr3.\nThe space group number is: 176.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3912", "output": "8.08 8.08 4.72\n90 90 120\nAc 0.667 0.333 0.250\nAc 0.333 0.667 0.750\nBr 0.296 0.382 0.250\nBr 0.382 0.086 0.750\nBr 0.704 0.618 0.750\nBr 0.618 0.914 0.250\nBr 0.086 0.704 0.250\nBr 0.914 0.296 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgCl2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.71), 101 cm-1(0.55), 352 cm-1(1.0).\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: LiMnF3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.89), 271 cm-1(0.81), 312 cm-1(0.47), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43598", "output": "6.11 6.11 6.11\n90 90 90\nLi 0.660 0.660 0.660\nLi 0.840 0.340 0.160\nLi 0.340 0.160 0.840\nLi 0.160 0.840 0.340\nMn 0.110 0.610 0.890\nMn 0.390 0.390 0.390\nMn 0.890 0.110 0.610\nMn 0.610 0.890 0.110\nF 0.766 0.616 0.981\nF 0.616 0.981 0.766\nF 0.981 0.766 0.616\nF 0.481 0.734 0.384\nF 0.116 0.519 0.234\nF 0.019 0.266 0.884\nF 0.234 0.116 0.519\nF 0.384 0.481 0.734\nF 0.734 0.384 0.481\nF 0.519 0.234 0.116\nF 0.266 0.884 0.019\nF 0.884 0.019 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29532", "output": "4.28 4.28 27.52\n90 90 120\nCd 0.333 0.667 0.062\nCd 0.000 0.000 0.812\nCd 0.667 0.333 0.313\nCd 0.333 0.667 0.562\nI 0.333 0.667 0.376\nI 0.000 0.000 0.499\nI 0.333 0.667 0.749\nI 0.667 0.333 0.626\nI 0.667 0.333 0.876\nI 0.000 0.000 -0.001\nI 0.000 0.000 0.249\nI 0.667 0.333 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbBr2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 101 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22721", "output": "7.10 7.10 4.58\n90 90 90\nPb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nBr 0.301 0.301 0.000\nBr 0.699 0.699 0.000\nBr 0.801 0.199 0.500\nBr 0.199 0.801 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co5O8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.07), 432 cm-1(0.87), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47502", "output": "5.67 5.67 5.67\n89 60 60\nCo 0.496 0.498 0.502\nCo 0.496 0.007 0.502\nCo 0.250 0.875 0.125\nCo 0.004 0.498 0.502\nCo 0.004 0.498 0.993\nO 0.978 0.739 0.261\nO 0.978 0.283 0.261\nO 0.522 0.739 0.717\nO 0.522 0.739 0.261\nO 0.469 0.265 0.735\nO 0.469 0.265 0.296\nO 0.031 0.704 0.735\nO 0.031 0.265 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.65), 221 cm-1(1.0), 271 cm-1(0.76), 291 cm-1(0.82), 342 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8520", "output": "3.92 3.92 12.37\n90 90 119\nZn 0.000 0.000 0.294\nIn 0.333 0.667 0.606\nIn 0.667 0.333 0.930\nS 0.667 0.333 0.251\nS 0.667 0.333 0.731\nS 0.000 0.000 0.503\nS 0.000 0.000 0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsCl3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.13), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4273", "output": "4.09 9.46 11.40\n90 90 90\nAs -0.005 0.698 0.788\nAs 0.495 0.802 0.212\nAs 0.005 0.198 0.712\nAs 0.505 0.302 0.288\nCl 0.255 0.515 0.868\nCl 0.755 0.985 0.132\nCl 0.745 0.015 0.632\nCl 0.245 0.485 0.368\nCl 0.227 0.297 0.120\nCl 0.727 0.203 0.880\nCl 0.773 0.797 0.380\nCl 0.273 0.703 0.620\nCl 0.232 0.133 0.383\nCl 0.732 0.367 0.617\nCl 0.768 0.633 0.117\nCl 0.268 0.867 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: F.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25205", "output": "3.12 3.12 7.14\n74 74 58\nF 0.496 0.496 0.401\nF 0.912 0.912 0.099\nF 0.504 0.504 0.599\nF 0.088 0.088 0.901"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PbO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 231 cm-1(0.69), 342 cm-1(1.0), 392 cm-1(0.46), 462 cm-1(0.15), 543 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12452", "output": "6.07 6.37 6.37\n114 90 90\nK 0.265 0.476 0.803\nK 0.765 0.197 0.524\nK 0.765 0.524 0.197\nK 0.265 0.803 0.476\nPb 0.733 0.897 0.897\nPb 0.233 0.103 0.103\nO 0.998 0.830 0.099\nO 0.498 0.170 0.901\nO 0.498 0.901 0.170\nO 0.998 0.099 0.830\nO 0.116 0.381 0.381\nO 0.616 0.619 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSeS.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28420", "output": "3.26 3.26 12.95\n89 90 120\nMo 0.334 0.667 0.051\nMo 0.666 0.333 0.551\nSe 0.333 0.666 0.682\nSe 0.333 0.666 0.420\nS 0.667 0.334 -0.068\nS 0.667 0.334 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.82), 231 cm-1(0.37), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28841", "output": "3.38 3.38 38.37\n90 90 120\nTe 0.333 0.667 0.707\nTe 0.333 0.667 0.608\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.325\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.137\nSe 0.667 0.333 0.513\nSe 0.333 0.667 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSe.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1309", "output": "4.19 4.19 4.19\n60 60 60\nCa 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: BeC2N2.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52179", "output": "5.35 5.35 5.36\n90 90 90\nBe 0.500 0.500 0.244\nBe 0.000 0.000 0.744\nC 0.307 0.307 0.439\nC 0.693 0.693 0.439\nC 0.807 0.193 0.939\nC 0.193 0.807 0.939\nN 0.318 0.682 0.064\nN 0.682 0.318 0.064\nN 0.818 0.818 0.564\nN 0.182 0.182 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca5B3O9F.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.18), 281 cm-1(0.27), 322 cm-1(0.24), 714 cm-1(0.1), 1196 cm-1(0.84), 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9990", "output": "3.54 8.16 9.04\n63 85 79\nCa 0.642 0.205 -0.000\nCa 0.347 0.699 0.235\nCa 0.347 0.934 0.765\nCa 0.006 0.262 0.357\nCa 0.006 0.618 0.643\nB 0.592 0.320 0.608\nB 0.592 0.928 0.392\nB 0.965 0.559 0.000\nO 0.794 0.142 0.654\nO 0.919 0.571 0.148\nO 0.582 0.406 0.710\nO 0.403 0.409 0.456\nO 0.403 0.865 0.544\nO 0.582 0.116 0.290\nO 0.057 0.387 0.000\nO 0.919 0.720 0.852\nO 0.794 0.795 0.346\nF 0.248 -0.001 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeO.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(1.0).\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: Ca2SnS4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.22), 181 cm-1(1.0), 251 cm-1(0.6), 332 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40153", "output": "3.94 6.92 7.26\n62 90 106\nCa 0.298 0.597 0.683\nCa 0.702 0.403 0.317\nSn 0.000 0.000 0.000\nS 0.359 0.717 0.009\nS 0.641 0.283 0.991\nS 0.104 0.208 0.609\nS 0.896 0.792 0.391"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTeOF3.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.12), 161 cm-1(0.24), 191 cm-1(0.26), 302 cm-1(0.89), 362 cm-1(1.0), 402 cm-1(0.39), 442 cm-1(0.42), 824 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54433", "output": "5.89 4.70 7.84\n90 89 90\nK 0.256 0.654 0.632\nK 0.744 0.154 0.368\nTe 0.751 0.162 0.850\nTe 0.249 0.662 0.150\nO 0.543 0.075 0.688\nO 0.457 0.575 0.312\nF 0.582 -0.007 0.061\nF 0.100 0.279 0.139\nF 0.900 0.779 0.861\nF 0.005 0.704 0.343\nF -0.005 0.204 0.657\nF 0.418 0.493 -0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.11), 312 cm-1(0.2), 613 cm-1(1.0), 714 cm-1(0.9), 965 cm-1(0.79), 1015 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42337", "output": "4.93 5.54 4.93\n90 111 90\nV 0.275 0.059 0.775\nV 0.725 0.559 0.225\nO 0.471 0.279 -0.029\nO 0.529 0.779 0.029\nF 0.049 0.974 0.965\nF -0.007 0.215 0.493\nF 0.951 0.474 0.035\nF 0.535 0.474 0.451\nF 0.465 -0.026 0.549\nF 0.007 0.715 0.507"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SbAu.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22720", "output": "5.84 5.84 5.84\n60 60 60\nBa 0.000 0.000 0.000\nBa 0.500 0.500 0.500\nSb 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: IrI3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.36), 171 cm-1(0.7).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28443", "output": "6.88 6.88 6.85\n81 71 60\nIr 0.167 0.667 0.000\nIr 0.833 0.333 -0.000\nI 0.571 0.351 0.769\nI 0.429 0.649 0.231\nI 0.078 0.351 0.231\nI 0.922 0.649 0.769\nI 0.220 -0.000 0.767\nI 0.780 0.000 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCo6P4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.33), 271 cm-1(0.37), 362 cm-1(1.0), 422 cm-1(0.23), 442 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22368", "output": "6.57 6.57 3.33\n90 90 120\nLi 0.000 0.000 0.000\nCo 0.200 0.800 0.500\nCo 0.200 0.399 0.500\nCo 0.536 0.073 0.000\nCo 0.927 0.464 0.000\nCo 0.536 0.464 0.000\nCo 0.601 0.800 0.500\nP 0.818 0.182 0.500\nP 0.365 0.182 0.500\nP 0.333 0.667 0.000\nP 0.818 0.635 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiBiO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.55), 181 cm-1(0.53), 291 cm-1(0.31), 372 cm-1(0.12), 432 cm-1(0.43), 482 cm-1(0.78), 523 cm-1(0.31), 824 cm-1(1.0), 894 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50610", "output": "5.18 7.93 8.40\n90 90 90\nLi 0.969 0.799 0.085\nLi 0.969 0.299 0.415\nLi 0.469 0.701 0.585\nLi 0.469 0.201 0.915\nSi 0.988 0.242 0.069\nSi 0.988 0.742 0.431\nSi 0.488 0.258 0.569\nSi 0.488 0.758 0.931\nBi 0.959 0.511 0.748\nBi 0.959 0.011 0.752\nBi 0.459 0.989 0.248\nBi 0.459 0.489 0.252\nO 0.598 0.953 0.921\nO 0.293 0.716 0.784\nO 0.293 0.216 0.716\nO 0.598 0.453 0.579\nO 0.747 0.135 0.556\nO 0.831 0.759 0.604\nO 0.331 0.241 0.396\nO 0.247 0.365 0.056\nO 0.098 0.547 0.421\nO 0.793 0.784 0.284\nO 0.793 0.284 0.216\nO 0.098 0.047 0.079\nO 0.747 0.635 0.944\nO 0.331 0.741 0.104\nO 0.247 0.865 0.444\nO 0.831 0.259 0.896"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36000", "output": "5.59 5.59 6.58\n115 115 90\nSn 0.250 0.750 0.500\nSn 0.000 0.000 0.000\nS 0.856 0.875 0.250\nS 0.625 0.144 0.750\nS 0.394 0.375 0.250\nS 0.125 0.606 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiPd2.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.25), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52894", "output": "6.54 6.54 3.53\n90 90 120\nSi 0.667 0.333 0.000\nSi 0.333 0.667 0.000\nSi 0.000 0.000 0.500\nPd 0.266 0.266 0.000\nPd 0.000 0.734 0.000\nPd 0.734 0.000 0.000\nPd 0.607 0.607 0.500\nPd 0.000 0.393 0.500\nPd 0.393 0.000 0.500"}]