[{"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(0.17), 593 cm-1(0.27), 894 cm-1(0.94), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20901", "output": "4.36 4.36 4.56\n118 118 90\nB 0.250 0.750 0.500\nP 0.000 0.000 0.000\nO 0.132 0.733 0.746\nO 0.267 0.386 0.254\nO 0.614 0.013 0.746\nO 0.987 0.868 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiCl.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66109", "output": "5.47 5.47 5.47\n60 60 60\nBa 0.750 0.750 0.750\nSi 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2MgSi2O7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.45), 181 cm-1(0.19), 261 cm-1(0.32), 312 cm-1(0.13), 382 cm-1(0.33), 442 cm-1(0.56), 613 cm-1(0.32), 814 cm-1(0.37), 894 cm-1(1.0), 935 cm-1(0.38), 965 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14248", "output": "7.87 7.87 5.02\n90 90 90\nCa 0.168 0.332 0.495\nCa 0.332 0.832 0.505\nCa 0.668 0.168 0.505\nCa 0.832 0.668 0.495\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nSi 0.641 0.859 0.068\nSi 0.141 0.641 0.932\nSi 0.359 0.141 0.068\nSi 0.859 0.359 0.932\nO 0.500 0.000 0.187\nO 0.000 0.500 0.813\nO 0.642 0.858 0.746\nO 0.858 0.358 0.254\nO 0.082 0.816 0.781\nO 0.184 0.082 0.219\nO 0.316 0.582 0.781\nO 0.918 0.184 0.781\nO 0.582 0.684 0.219\nO 0.418 0.316 0.219\nO 0.142 0.642 0.254\nO 0.684 0.418 0.781\nO 0.816 0.918 0.219\nO 0.358 0.142 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2GeTe4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 191 cm-1(0.78), 211 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16859", "output": "6.09 6.09 7.42\n114 114 90\nZn 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nGe 0.500 0.500 0.000\nTe 0.383 0.383 0.266\nTe 0.117 0.617 0.734\nTe 0.617 0.117 0.734\nTe 0.883 0.883 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAsO4.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 342 cm-1(0.13), 553 cm-1(0.18), 593 cm-1(0.13), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9704", "output": "5.04 5.04 11.37\n90 90 120\nAl 0.453 0.000 0.833\nAl 0.547 0.547 0.500\nAl 0.000 0.453 0.167\nAs 0.451 0.000 0.333\nAs 0.549 0.549 0.000\nAs 0.000 0.451 0.667\nO 0.404 0.304 0.883\nO 0.304 0.404 0.117\nO 0.596 0.900 0.450\nO 0.100 0.696 0.783\nO 0.106 0.706 0.288\nO 0.400 0.294 0.378\nO 0.294 0.400 0.622\nO 0.696 0.100 0.217\nO 0.706 0.106 0.712\nO 0.894 0.600 0.045\nO 0.600 0.894 0.955\nO 0.900 0.596 0.550"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.26), 392 cm-1(0.46), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2017", "output": "4.91 4.91 4.91\n33 33 33\nLi 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nO 0.260 0.260 0.260\nO 0.740 0.740 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBrF4.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.1), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12932", "output": "6.99 6.99 6.82\n120 120 90\nRb 0.500 0.500 0.000\nRb 0.000 0.000 0.000\nBr 0.500 -0.000 0.000\nBr 0.000 0.500 0.000\nF 0.992 0.492 0.277\nF 0.716 0.216 0.723\nF 0.008 0.508 0.723\nF 0.216 0.008 0.723\nF 0.284 0.784 0.277\nF 0.492 0.284 0.277\nF 0.784 0.992 0.277\nF 0.508 0.716 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P4S3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.24), 392 cm-1(1.0), 452 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4346", "output": "6.45 9.72 10.91\n90 90 90\nP 0.274 0.368 0.931\nP 0.274 0.132 0.931\nP 0.774 0.868 0.569\nP 0.726 0.632 0.069\nP 0.894 0.750 0.920\nP 0.394 0.250 0.580\nP 0.106 0.250 0.080\nP 0.606 0.750 0.420\nP 0.226 0.368 0.431\nP 0.676 0.250 0.324\nP 0.824 0.250 0.824\nP 0.324 0.750 0.676\nP 0.226 0.132 0.431\nP 0.726 0.868 0.069\nP 0.774 0.632 0.569\nP 0.176 0.750 0.176\nS 0.705 0.250 0.518\nS 0.205 0.750 0.982\nS 0.536 0.917 0.696\nS 0.036 0.083 0.804\nS 0.464 0.083 0.304\nS 0.536 0.583 0.696\nS 0.036 0.417 0.804\nS 0.964 0.917 0.196\nS 0.464 0.417 0.304\nS 0.795 0.250 0.018\nS 0.964 0.583 0.196\nS 0.295 0.750 0.482"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3PN.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.53), 261 cm-1(0.11), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3174", "output": "4.70 4.70 4.70\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.000\nCa 0.000 0.500 0.500\nP 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: AlSiTe3.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 291 cm-1(0.08), 342 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5839", "output": "6.93 6.93 7.16\n90 90 120\nAl 0.333 0.667 0.500\nAl 0.667 0.333 0.500\nSi 0.000 0.000 0.661\nSi 0.000 0.000 0.339\nTe 0.355 0.355 0.250\nTe -0.000 0.645 0.250\nTe 0.645 0.000 0.250\nTe 0.000 0.355 0.750\nTe 0.645 0.645 0.750\nTe 0.355 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiInTe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.53), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3462", "output": "6.46 6.46 7.84\n114 114 90\nLi 0.750 0.250 0.500\nLi 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nIn 0.000 0.000 0.000\nTe 0.862 0.875 0.250\nTe 0.625 0.138 0.750\nTe 0.125 0.612 0.750\nTe 0.388 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2TeSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12144", "output": "10.08 10.08 10.08\n23 23 23\nSb 0.596 0.596 0.596\nSb 0.404 0.404 0.404\nTe 0.000 0.000 0.000\nSe 0.211 0.211 0.211\nSe 0.789 0.789 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAs2.\nThe space group number is: 98.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.14), 111 cm-1(0.37), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1207", "output": "4.78 6.19 6.19\n81 67 67\nCd 0.250 0.500 0.500\nCd 0.000 0.000 0.000\nAs 0.684 0.191 0.691\nAs 0.625 0.809 0.691\nAs 0.566 0.809 0.309\nAs 0.125 0.191 0.309"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PSe.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.1), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5596", "output": "11.16 7.39 11.52\n90 116 90\nP 0.736 0.996 0.346\nP 0.174 0.627 0.806\nP 0.174 0.873 0.306\nP 0.826 0.373 0.194\nP 0.669 0.305 0.551\nP 0.331 0.805 0.949\nP 0.331 0.695 0.449\nP 0.669 0.195 0.051\nP 0.826 0.127 0.694\nP 0.169 0.192 0.740\nP 0.169 0.308 0.240\nP 0.831 0.808 0.260\nP 0.736 0.504 0.846\nP 0.264 0.004 0.654\nP 0.264 0.496 0.154\nP 0.831 0.692 0.760\nSe 0.102 0.717 0.112\nSe 0.898 0.217 0.388\nSe 0.558 0.389 0.669\nSe 0.442 0.889 0.831\nSe 0.442 0.611 0.331\nSe 0.558 0.111 0.169\nSe 0.804 0.551 0.571\nSe 0.804 0.949 0.071\nSe 0.196 0.449 0.429\nSe 0.671 0.918 0.693\nSe 0.329 0.418 0.807\nSe 0.329 0.082 0.307\nSe 0.671 0.582 0.193\nSe 0.102 0.783 0.612\nSe 0.196 0.051 0.929\nSe 0.898 0.283 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuH.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 874 cm-1(0.56), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8603", "output": "2.85 2.85 4.59\n90 90 120\nCu 0.667 0.333 0.502\nCu 0.333 0.667 0.002\nH 0.667 0.333 0.123\nH 0.333 0.667 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSb4O12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.28), 191 cm-1(0.34), 231 cm-1(0.34), 271 cm-1(0.28), 352 cm-1(0.2), 402 cm-1(0.68), 452 cm-1(0.3), 513 cm-1(0.42), 553 cm-1(1.0), 583 cm-1(0.42), 623 cm-1(0.46), 653 cm-1(0.45), 683 cm-1(0.87), 754 cm-1(0.4), 784 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44705", "output": "5.03 5.48 7.51\n96 90 90\nMn 0.001 0.603 0.709\nSb 0.001 0.993 0.030\nSb 0.495 0.460 0.491\nSb 0.990 0.993 0.498\nSb 0.509 0.467 0.018\nO 0.683 0.793 0.082\nO 0.841 0.638 0.474\nO 0.170 0.649 0.931\nO 0.668 0.461 0.753\nO 0.345 0.489 0.258\nO 0.171 0.309 0.602\nO 0.881 0.926 0.756\nO 0.319 0.155 0.937\nO 0.161 0.983 0.271\nO 0.288 0.764 0.597\nO 0.828 0.304 0.091\nO 0.649 0.132 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSe.\nThe space group number is: 216.\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-19850", "output": "4.41 4.41 4.41\n60 60 60\nHg 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: RbNaO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 151 cm-1(0.23), 241 cm-1(1.0), 281 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8173", "output": "4.06 4.06 6.56\n90 90 90\nRb 0.000 0.500 0.642\nRb 0.500 0.000 0.358\nNa 0.500 0.500 0.000\nNa 0.000 0.000 0.000\nO 0.500 0.000 0.805\nO 0.000 0.500 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Pb2Se5.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29647", "output": "4.27 4.27 16.88\n90 90 120\nBi 0.000 0.000 0.668\nBi 0.000 0.000 0.332\nPb 0.333 0.667 0.110\nPb 0.667 0.333 0.890\nSe 0.667 0.333 0.578\nSe 0.333 0.667 0.782\nSe 0.667 0.333 0.218\nSe 0.000 0.000 0.000\nSe 0.333 0.667 0.422"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 452 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47934", "output": "3.28 8.80 3.28\n100 60 100\nLi 0.204 0.611 0.204\nLi 0.796 0.389 0.796\nMn 0.000 0.000 0.000\nF 0.126 0.379 0.126\nF 0.629 0.887 0.629\nF 0.371 0.113 0.371\nF 0.874 0.621 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWSe.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.86), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29015", "output": "3.51 3.51 35.50\n90 90 120\nTe 0.334 0.668 0.335\nTe 0.332 0.664 0.717\nTe 0.668 0.337 0.029\nTe 0.669 0.337 0.132\nTe 0.334 0.667 0.231\nTe 0.332 0.663 0.613\nMo 0.335 0.670 0.080\nMo 0.333 0.666 0.474\nW 0.667 0.334 0.283\nW 0.665 0.330 0.665\nSe 0.666 0.332 0.429\nSe 0.666 0.332 0.520"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtCl4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.98), 171 cm-1(0.73), 191 cm-1(0.63), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3525", "output": "6.97 6.97 4.08\n90 90 90\nK 0.500 0.000 0.500\nK 0.000 0.500 0.500\nPt 0.000 0.000 0.000\nCl 0.763 0.237 0.000\nCl 0.237 0.237 0.000\nCl 0.763 0.763 0.000\nCl 0.237 0.763 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KUO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.25), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2334", "output": "4.32 4.32 4.32\n90 90 90\nK 0.000 0.000 0.000\nU 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28994", "output": "3.41 3.41 39.90\n89 90 120\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.424\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 0.471\nW 0.667 0.333 0.281\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.053\nSe 0.667 0.333 0.135\nS 0.333 0.667 0.695\nS 0.333 0.667 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaF3.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 342 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7777", "output": "4.13 4.13 4.13\n60 60 60\nLa 0.000 0.000 0.000\nF 0.500 0.500 0.500\nF 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: Na3AlF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 161 cm-1(0.12), 251 cm-1(0.23), 392 cm-1(0.14), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53100", "output": "5.58 5.58 5.54\n59 59 60\nNa 0.000 0.000 0.000\nNa 0.268 0.268 0.196\nNa 0.732 0.732 0.804\nAl 0.500 0.500 0.500\nF 0.293 0.622 0.263\nF 0.378 0.178 0.737\nF 0.178 0.707 0.737\nF 0.822 0.293 0.263\nF 0.622 0.822 0.263\nF 0.707 0.378 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PtF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.16), 261 cm-1(0.08), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2739", "output": "5.98 5.98 4.75\n90 90 120\nRb 0.333 0.667 0.288\nRb 0.667 0.333 0.712\nPt 0.000 0.000 0.000\nF 0.840 0.679 0.224\nF 0.840 0.160 0.224\nF 0.321 0.160 0.224\nF 0.160 0.321 0.776\nF 0.160 0.840 0.776\nF 0.679 0.840 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgCl2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.06), 492 cm-1(0.58), 543 cm-1(1.0), 593 cm-1(0.57), 925 cm-1(0.57), 995 cm-1(0.75), 1025 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12168", "output": "5.83 5.11 9.67\n90 100 90\nHg 0.986 0.686 0.184\nHg 0.014 0.186 0.816\nCl 0.292 0.219 0.575\nCl 0.638 0.741 0.850\nCl 0.362 0.241 0.150\nCl 0.708 0.719 0.425\nO 0.821 0.963 0.936\nO 0.761 0.636 0.743\nO 0.462 0.642 0.381\nO 0.366 0.050 0.038\nO 0.634 0.550 0.962\nO 0.179 0.463 0.064\nO 0.239 0.136 0.257\nO 0.769 0.895 0.294\nO 0.231 0.395 0.706\nO 0.138 0.989 0.574\nO 0.538 0.142 0.619\nO 0.862 0.489 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGeO3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 291 cm-1(0.38), 322 cm-1(0.54), 352 cm-1(1.0), 452 cm-1(0.1), 533 cm-1(0.16), 633 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13815", "output": "2.85 4.93 7.00\n90 90 106\nMg 0.740 0.480 0.250\nMg 0.260 0.520 0.750\nGe 0.000 0.000 0.500\nGe 0.000 0.000 0.000\nO 0.632 0.264 0.940\nO 0.368 0.736 0.060\nO 0.368 0.736 0.440\nO 0.632 0.264 0.560\nO 0.915 0.830 0.750\nO 0.085 0.170 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBrN.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.19), 271 cm-1(0.8), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3891", "output": "3.37 3.95 8.36\n90 90 90\nTi 0.000 0.500 0.910\nTi 0.500 0.000 0.090\nBr 0.500 0.500 0.672\nBr 0.000 0.000 0.328\nN 0.000 0.000 0.958\nN 0.500 0.500 0.042"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 382 cm-1(0.92), 452 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2460", "output": "6.99 6.99 6.99\n33 33 33\nNd 0.758 0.758 0.758\nNd 0.242 0.242 0.242\nO 0.878 0.878 0.878\nO 0.122 0.122 0.122\nF 0.370 0.370 0.370\nF 0.630 0.630 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2NCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.08), 201 cm-1(0.09), 312 cm-1(1.0), 432 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1960", "output": "6.90 6.90 6.90\n30 30 30\nCa 0.771 0.771 0.771\nCa 0.229 0.229 0.229\nN 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.15), 422 cm-1(0.31), 503 cm-1(0.11), 553 cm-1(0.19), 945 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47091", "output": "4.29 5.55 4.29\n67 90 112\nLi 0.500 0.000 0.500\nMn 0.750 0.500 0.750\nP 0.000 0.000 0.000\nO 0.319 0.194 0.098\nO 0.708 0.806 0.319\nO 0.875 0.194 0.708\nO 0.098 0.806 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Te5.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.91), 141 cm-1(0.25), 231 cm-1(1.0), 322 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2931", "output": "4.21 7.18 8.33\n79 75 72\nAl 0.374 0.849 0.402\nAl 0.626 0.151 0.598\nTe 0.591 0.695 0.123\nTe 0.409 0.305 0.877\nTe 0.000 0.000 0.000\nTe 0.182 0.244 0.392\nTe 0.818 0.756 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFePO4.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.06), 372 cm-1(0.22), 462 cm-1(0.21), 482 cm-1(0.21), 543 cm-1(0.38), 633 cm-1(0.09), 905 cm-1(1.0), 955 cm-1(0.39), 1146 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47250", "output": "7.13 7.13 7.13\n90 90 90\nLi 0.194 0.694 0.806\nLi 0.306 0.306 0.306\nLi 0.694 0.806 0.194\nLi 0.806 0.194 0.694\nFe 0.250 0.750 0.250\nFe 0.250 0.250 0.750\nFe 0.750 0.750 0.750\nFe 0.750 0.250 0.250\nP 0.536 0.464 0.964\nP 0.464 0.964 0.536\nP 0.964 0.536 0.464\nP 0.036 0.036 0.036\nO 0.828 0.032 0.109\nO 0.891 0.328 0.468\nO 0.609 0.672 0.968\nO 0.672 0.968 0.609\nO 0.658 0.342 0.842\nO 0.468 0.891 0.328\nO 0.532 0.391 0.172\nO 0.158 0.158 0.158\nO 0.328 0.468 0.891\nO 0.391 0.172 0.532\nO 0.109 0.828 0.032\nO 0.172 0.532 0.391\nO 0.842 0.658 0.342\nO 0.968 0.609 0.672\nO 0.342 0.842 0.658\nO 0.032 0.109 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfIN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(1.0), 593 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12131", "output": "10.75 10.75 10.75\n19 19 19\nHf 0.793 0.793 0.793\nHf 0.207 0.207 0.207\nI 0.390 0.390 0.390\nI 0.610 0.610 0.610\nN 0.139 0.139 0.139\nN 0.861 0.861 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2O5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.47), 432 cm-1(0.3), 543 cm-1(0.25), 734 cm-1(1.0), 814 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18981", "output": "4.72 8.53 8.82\n90 90 90\nAs 0.388 0.031 0.216\nAs 0.888 0.469 0.784\nAs 0.612 0.531 0.284\nAs 0.112 0.969 0.716\nAs 0.380 0.653 0.599\nAs 0.880 0.847 0.401\nAs 0.620 0.153 0.901\nAs 0.120 0.347 0.099\nO 0.084 0.678 0.466\nO 0.654 0.618 0.751\nO 0.154 0.882 0.249\nO 0.691 0.023 0.324\nO 0.846 0.382 0.251\nO 0.191 0.477 0.676\nO 0.584 0.822 0.534\nO 0.346 0.118 0.749\nO 0.916 0.178 0.034\nO 0.215 0.778 0.751\nO 0.785 0.278 0.749\nO 0.285 0.222 0.251\nO 0.809 0.977 0.824\nO 0.715 0.722 0.249\nO 0.948 0.497 0.976\nO 0.448 0.003 0.024\nO 0.052 0.997 0.524\nO 0.552 0.503 0.476\nO 0.416 0.322 0.966\nO 0.309 0.523 0.176"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2H2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.4), 302 cm-1(0.29), 432 cm-1(0.22), 472 cm-1(0.79), 603 cm-1(1.0), 663 cm-1(0.77), 804 cm-1(0.85), 854 cm-1(0.14), 894 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29862", "output": "9.21 3.78 7.17\n90 102 90\nMo 0.969 0.253 0.187\nMo 0.031 0.753 0.813\nMo 0.437 0.705 0.168\nMo 0.563 0.205 0.832\nH 0.712 0.959 0.323\nH 0.288 0.459 0.677\nH 0.280 0.874 0.395\nH 0.720 0.374 0.605\nO 0.258 0.760 0.018\nO 0.742 0.260 0.982\nO 0.533 0.741 0.890\nO 0.467 0.241 0.110\nO 0.849 0.732 0.690\nO 0.151 0.232 0.310\nO 0.874 0.232 0.366\nO 0.962 0.748 0.104\nO 0.126 0.732 0.634\nO 0.378 0.759 0.394\nO 0.360 0.264 0.712\nO 0.640 0.764 0.288\nO 0.038 0.248 0.896\nO 0.622 0.259 0.606"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaI2.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.34), 70 cm-1(0.84), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22640", "output": "9.19 9.19 5.16\n90 90 120\nBa 0.000 0.000 0.500\nBa 0.667 0.333 0.000\nBa 0.333 0.667 0.000\nI 0.593 0.000 0.500\nI -0.000 0.257 0.000\nI 0.257 0.000 0.000\nI 0.000 0.593 0.500\nI 0.407 0.407 0.500\nI 0.743 0.743 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrCl.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 161 cm-1(0.7), 181 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36442", "output": "4.82 8.18 9.56\n90 90 90\nBa 0.750 0.737 0.122\nBa 0.250 0.263 0.878\nBa 0.750 0.237 0.378\nBa 0.250 0.763 0.622\nBr 0.750 0.970 0.828\nBr 0.250 0.030 0.172\nBr 0.750 0.470 0.672\nBr 0.250 0.530 0.328\nCl 0.750 0.856 0.433\nCl 0.250 0.144 0.567\nCl 0.750 0.356 0.067\nCl 0.250 0.644 0.933"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InI.\nThe space group number is: 63.\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-1987", "output": "4.80 4.90 6.89\n90 110 90\nIn 0.397 0.750 0.793\nIn 0.603 0.250 0.207\nI 0.144 0.750 0.287\nI 0.856 0.250 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.22), 271 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29175", "output": "3.35 3.35 37.88\n89 89 120\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\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 0.050\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.138\nSe 0.667 0.333 0.514\nS 0.333 0.667 0.322\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.14), 312 cm-1(1.0), 432 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78868", "output": "3.53 3.53 7.22\n75 75 60\nAl 0.001 0.001 0.997\nAg 0.844 0.844 0.467\nS 0.728 0.728 0.816\nS 0.267 0.267 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuP2O6.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 442 cm-1(0.52), 593 cm-1(0.26), 915 cm-1(1.0), 1015 cm-1(0.89), 1085 cm-1(0.37), 1166 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52209", "output": "5.03 5.28 5.64\n90 89 118\nLi 0.000 0.000 0.667\nCu 0.500 1.000 0.667\nP -0.000 0.500 0.337\nP 0.500 0.500 0.996\nO 0.669 0.776 0.862\nO 0.107 0.776 0.472\nO 0.271 0.542 0.167\nO 0.729 0.458 0.167\nO 0.893 0.224 0.472\nO 0.331 0.224 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3BN4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.83), 643 cm-1(1.0), 754 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35108", "output": "4.22 4.22 4.22\n90 90 90\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500\nAl 0.000 0.500 0.500\nB 0.000 0.000 0.000\nN 0.772 0.772 0.228\nN 0.772 0.228 0.772\nN 0.228 0.772 0.772\nN 0.228 0.228 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcF3.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 322 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38763", "output": "4.25 4.25 4.25\n60 60 60\nAc 0.750 0.750 0.750\nF 0.000 0.000 0.000\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: LiMgH3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(0.99), 623 cm-1(0.98), 663 cm-1(0.25), 814 cm-1(1.0), 1095 cm-1(0.13), 1216 cm-1(0.29), 1296 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12564", "output": "5.29 5.29 5.29\n55 55 55\nLi 0.288 0.288 0.288\nLi 0.788 0.788 0.788\nMg 0.998 0.998 0.998\nMg 0.498 0.498 0.498\nH 0.100 0.704 0.390\nH 0.704 0.390 0.100\nH 0.390 0.100 0.704\nH 0.890 0.204 0.600\nH 0.600 0.890 0.204\nH 0.204 0.600 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2WS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0), 462 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52257", "output": "6.03 6.03 6.34\n61 61 90\nLi 0.500 0.000 0.000\nLi 0.000 0.500 0.000\nW 0.000 0.000 0.000\nS 0.653 0.084 0.263\nS 0.347 0.347 0.737\nS 0.084 0.653 0.263\nS 0.916 0.916 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBrO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.81), 191 cm-1(1.0), 251 cm-1(0.25), 392 cm-1(0.72), 412 cm-1(0.84), 804 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35607", "output": "5.06 4.41 6.71\n90 106 90\nNd 0.194 0.250 0.343\nNd 0.806 0.750 0.657\nBr 0.224 0.250 0.901\nBr 0.776 0.750 0.099\nO 0.754 0.250 0.455\nO 0.246 0.750 0.545\nO 0.613 0.250 0.626\nO 0.387 0.750 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 225.\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-79802", "output": "4.32 4.32 6.11\n90 89 90\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nI 0.250 0.250 0.750\nI 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2CdS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.35), 181 cm-1(1.0), 251 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13292", "output": "7.36 7.36 7.36\n110 110 107\nSm 0.112 0.750 0.862\nSm 0.250 0.612 0.362\nSm 0.388 0.250 0.638\nSm 0.750 0.888 0.138\nCd 0.625 0.375 0.250\nCd 0.875 0.125 0.750\nS 0.008 0.881 0.512\nS 0.492 0.004 0.873\nS 0.119 0.131 0.127\nS 0.381 0.508 0.012\nS 0.631 0.619 0.627\nS 0.504 0.992 0.373\nS 0.869 0.496 0.988\nS 0.996 0.369 0.488"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3SbP2O8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 121 cm-1(0.18), 161 cm-1(0.23), 261 cm-1(0.3), 402 cm-1(0.2), 452 cm-1(0.23), 523 cm-1(0.09), 834 cm-1(1.0), 915 cm-1(0.55), 1045 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50712", "output": "5.15 5.15 6.25\n88 88 67\nLi 0.351 0.821 0.296\nLi 0.969 0.532 0.501\nLi 0.681 0.150 0.706\nSb 0.012 0.490 0.001\nP 0.356 0.854 0.761\nP 0.648 0.146 0.241\nO 0.750 0.279 0.418\nO 0.742 0.216 0.015\nO 0.683 0.750 0.731\nO 0.252 0.187 0.750\nO 0.751 0.819 0.271\nO 0.315 0.250 0.252\nO 0.285 0.760 0.987\nO 0.223 0.752 0.584"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 211 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26742", "output": "8.58 8.58 8.58\n26 26 26\nLu 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nS 0.392 0.392 0.392\nS 0.608 0.608 0.608\nF 0.182 0.182 0.182\nF 0.818 0.818 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.38), 261 cm-1(0.33), 291 cm-1(0.46), 322 cm-1(0.34), 392 cm-1(1.0), 422 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43968", "output": "6.05 6.05 6.05\n90 90 90\nLi 0.084 0.084 0.084\nLi 0.416 0.916 0.584\nLi 0.584 0.416 0.916\nLi 0.916 0.584 0.416\nV 0.152 0.652 0.848\nV 0.348 0.348 0.348\nV 0.652 0.848 0.152\nV 0.848 0.152 0.652\nF 0.745 0.870 0.487\nF 0.755 0.130 0.987\nF 0.630 0.513 0.245\nF 0.513 0.245 0.630\nF 0.487 0.745 0.870\nF 0.130 0.987 0.755\nF 0.245 0.630 0.513\nF 0.255 0.370 0.013\nF 0.870 0.487 0.745\nF 0.013 0.255 0.370\nF 0.370 0.013 0.255\nF 0.987 0.755 0.130"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 492 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36585", "output": "3.83 3.83 3.83\n90 90 90\nBa 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: PrRhC2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 432 cm-1(0.1), 503 cm-1(0.29), 1407 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37116", "output": "3.77 4.08 4.08\n109 90 90\nPr 0.000 0.009 0.991\nRh 0.500 0.385 0.615\nC 0.500 0.837 0.447\nC 0.500 0.553 0.163"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2GeI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12158", "output": "10.82 10.82 10.82\n22 22 22\nY 0.617 0.617 0.617\nY 0.383 0.383 0.383\nGe 0.000 0.000 0.000\nI 0.221 0.221 0.221\nI 0.779 0.779 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3BiO4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 151 cm-1(0.11), 191 cm-1(0.1), 261 cm-1(1.0), 372 cm-1(0.29), 523 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52203", "output": "5.79 3.35 5.79\n90 108 90\nNa 0.500 0.000 0.500\nNa -0.000 0.500 0.500\nNa 0.000 0.000 0.000\nBi 0.500 0.500 -0.000\nO 0.726 0.000 0.226\nO 0.279 0.500 0.221\nO 0.274 0.000 0.774\nO 0.721 0.500 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr2I6.\nThe space group number is: 162.\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-50964", "output": "8.30 8.30 7.35\n89 90 120\nBa -0.000 0.000 1.000\nSr 0.333 0.667 0.500\nSr 0.667 0.333 0.500\nI -0.000 0.647 0.753\nI -0.000 0.353 0.248\nI 0.353 0.353 0.753\nI 0.647 0.647 0.248\nI 0.353 0.000 0.247\nI 0.647 -0.000 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4I6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.3), 101 cm-1(0.37), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59059", "output": "10.49 10.49 8.09\n90 90 120\nSr 0.206 0.411 0.512\nSr 0.794 0.206 0.012\nSr 0.667 0.333 0.622\nSr 0.589 0.794 0.512\nSr 0.206 0.794 0.512\nSr 0.411 0.206 0.012\nSr 0.794 0.589 0.012\nSr 0.333 0.667 0.122\nI 0.070 0.535 0.819\nI 0.465 0.535 0.819\nI 0.134 0.269 0.134\nI 0.269 0.134 0.634\nI 0.866 0.134 0.634\nI 0.134 0.866 0.134\nI 0.465 0.930 0.819\nI 0.866 0.731 0.634\nI 0.535 0.465 0.319\nI 0.930 0.465 0.319\nI 0.535 0.070 0.319\nI 0.731 0.866 0.134\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: NaCN.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 131 cm-1(0.31), 191 cm-1(1.0), 221 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34961", "output": "3.59 4.87 5.41\n90 90 90\nNa 0.000 0.716 0.000\nNa 0.500 0.284 0.500\nC 0.000 0.878 0.500\nC 0.500 0.122 0.000\nN 0.500 0.364 0.000\nN 0.000 0.636 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2HfS4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.91), 131 cm-1(0.98), 151 cm-1(0.7), 261 cm-1(0.6), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2952", "output": "4.94 4.94 8.65\n106 106 90\nBa 0.358 0.358 0.715\nBa 0.642 0.642 0.285\nHf 0.000 0.000 0.000\nS -0.000 0.500 -0.000\nS 0.500 -0.000 -0.000\nS 0.838 0.838 0.676\nS 0.162 0.162 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Si2H4O9.\nThe space group number is: 185.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.08), 412 cm-1(0.89), 523 cm-1(0.27), 633 cm-1(0.23), 663 cm-1(0.26), 894 cm-1(1.0), 1005 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60632", "output": "5.35 5.35 14.56\n90 90 120\nMg 0.331 -0.000 0.223\nMg 0.331 0.331 0.723\nMg 0.000 0.669 0.723\nMg -0.000 0.331 0.223\nMg 0.669 0.000 0.723\nMg 0.669 0.669 0.223\nSi 0.333 0.667 0.031\nSi 0.667 0.333 0.531\nSi 0.333 0.667 0.531\nSi 0.667 0.333 0.031\nH 0.652 0.652 0.857\nH 0.000 0.348 0.857\nH -0.000 0.652 0.357\nH 0.652 -0.000 0.357\nH 0.348 0.000 0.857\nH 0.000 0.000 0.078\nH 0.000 0.000 0.578\nH 0.348 0.348 0.357\nO 0.000 0.665 0.290\nO -0.000 0.335 0.790\nO 0.665 0.665 0.790\nO 0.665 0.000 0.290\nO 0.516 -0.000 0.489\nO 0.516 0.516 0.989\nO 0.000 0.484 0.989\nO -0.000 0.516 0.489\nO 0.484 0.000 0.989\nO 0.667 0.333 0.141\nO 0.333 0.667 0.641\nO 0.667 0.333 0.641\nO 0.333 0.667 0.141\nO 0.000 0.000 0.145\nO 0.000 0.000 0.645\nO 0.335 0.335 0.290\nO 0.484 0.484 0.489\nO 0.335 -0.000 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH12Cl2O6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.24), 211 cm-1(0.11), 271 cm-1(0.07), 442 cm-1(0.31), 482 cm-1(1.0), 593 cm-1(0.32), 714 cm-1(0.28), 1578 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55701", "output": "7.84 7.84 3.88\n90 90 120\nCa 0.000 0.000 0.000\nH 0.439 0.339 0.105\nH 0.661 0.101 0.105\nH 0.101 0.661 0.895\nH 0.339 0.439 0.895\nH 0.561 0.899 0.895\nH 0.899 0.561 0.105\nH 0.348 0.115 0.527\nH 0.767 0.652 0.527\nH 0.115 0.348 0.473\nH 0.652 0.767 0.473\nH 0.233 0.885 0.473\nH 0.885 0.233 0.527\nCl 0.667 0.333 0.428\nCl 0.333 0.667 0.572\nO 0.686 -0.000 0.000\nO 0.785 0.785 0.500\nO 0.215 0.000 0.500\nO 0.000 0.215 0.500\nO 0.314 0.314 0.000\nO -0.000 0.686 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 171 cm-1(0.14), 322 cm-1(1.0), 392 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2379", "output": "4.05 4.05 7.11\n90 90 119\nPr 0.333 0.667 0.287\nPr 0.667 0.333 0.713\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.374\nO 0.333 0.667 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 352 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28935", "output": "3.29 3.29 34.53\n90 90 119\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.096\nW 0.333 0.667 0.466\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.708\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.417\nSe 0.667 0.333 0.145\nSe 0.667 0.333 0.515\nSe 0.333 0.667 0.610\nS 0.333 0.667 0.326\nS 0.333 0.667 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHI.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 683 cm-1(1.0), 804 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3711", "output": "4.73 4.73 7.78\n90 90 90\nBa 0.500 0.000 0.825\nBa 0.000 0.500 0.175\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nI 0.000 0.500 0.657\nI 0.500 0.000 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoP2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.16), 352 cm-1(0.23), 382 cm-1(0.25), 583 cm-1(0.07), 693 cm-1(0.07), 834 cm-1(0.84), 894 cm-1(1.0), 965 cm-1(0.12), 1025 cm-1(0.5), 1055 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34174", "output": "4.39 4.98 4.98\n100 98 98\nCo 0.724 0.445 0.947\nP 0.132 0.005 0.797\nP 0.315 0.595 0.387\nO 0.543 0.675 0.196\nO 0.006 0.395 0.244\nO 0.224 0.887 0.505\nO 0.441 0.148 0.997\nO 0.996 0.767 0.920\nO 0.904 0.196 0.717\nO 0.451 0.472 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Sb.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1366", "output": "4.61 4.61 4.61\n60 60 60\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8169", "output": "3.21 3.21 3.21\n60 60 59\nGa 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: LiSi2N3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.09), 392 cm-1(0.16), 432 cm-1(0.27), 492 cm-1(0.13), 533 cm-1(0.23), 704 cm-1(0.12), 774 cm-1(0.99), 814 cm-1(1.0), 874 cm-1(0.18), 1025 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21091", "output": "4.82 5.31 5.34\n119 90 90\nLi 0.003 0.659 -0.000\nLi 0.503 0.341 0.000\nSi 0.013 0.999 0.669\nSi 0.513 0.001 0.331\nSi 0.513 0.670 0.669\nSi 0.013 0.330 0.331\nN 0.375 0.944 0.607\nN 0.875 0.056 0.393\nN 0.931 0.278 0.000\nN 0.431 0.722 -0.000\nN 0.375 0.337 0.393\nN 0.875 0.663 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn4B6O13.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.11), 452 cm-1(0.1), 693 cm-1(0.24), 874 cm-1(1.0), 1035 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21247", "output": "6.51 6.51 6.51\n109 109 109\nZn 0.306 0.306 0.306\nZn 0.000 0.694 -0.000\nZn -0.000 -0.000 0.694\nZn 0.694 0.000 -0.000\nB 0.500 0.750 0.250\nB 0.500 0.250 0.750\nB 0.750 0.250 0.500\nB 0.250 0.750 0.500\nB 0.750 0.500 0.250\nB 0.250 0.500 0.750\nO 0.556 0.556 0.280\nO 0.000 0.000 0.000\nO 0.720 0.276 0.276\nO 0.276 0.276 0.720\nO 0.556 0.280 0.556\nO 0.280 0.556 0.556\nO 0.444 0.000 0.724\nO 0.276 0.720 0.276\nO 0.444 0.724 -0.000\nO -0.000 0.724 0.444\nO 0.724 0.444 0.000\nO 0.000 0.444 0.724\nO 0.724 -0.000 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAcTe2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 131 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41082", "output": "5.59 5.59 5.59\n60 60 60\nLi 0.750 0.750 0.750\nAc 0.250 0.250 0.250\nTe 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.39), 342 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28898", "output": "3.35 3.35 37.91\n90 90 119\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.470\nW 0.333 0.667 0.094\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.326\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.238\nS 0.667 0.333 0.430\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGeF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.22), 291 cm-1(0.3), 342 cm-1(0.22), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21982", "output": "4.89 4.89 4.89\n98 98 98\nBa 0.500 0.500 0.500\nGe 0.000 0.000 0.000\nF 0.268 0.268 0.924\nF 0.268 0.924 0.268\nF 0.732 0.076 0.732\nF 0.732 0.732 0.076\nF 0.076 0.732 0.732\nF 0.924 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.52), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28682", "output": "3.41 3.41 36.67\n90 90 120\nTe 0.333 0.667 0.331\nTe 0.333 0.667 0.709\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.096\nMo 0.667 0.333 0.280\nW 0.333 0.667 0.469\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.514\nS 0.667 0.333 0.055\nS 0.667 0.333 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VS4.\nThe space group number is: 215.\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-22706", "output": "5.85 5.85 5.85\n90 90 90\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nLi 0.500 0.000 0.000\nV 0.000 0.000 0.000\nS 0.213 0.213 0.213\nS 0.213 0.787 0.787\nS 0.787 0.213 0.787\nS 0.787 0.787 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 271 cm-1(0.37), 412 cm-1(1.0), 503 cm-1(0.28), 563 cm-1(0.51), 623 cm-1(0.47), 653 cm-1(0.18), 724 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10241", "output": "4.31 5.01 8.53\n90 90 90\nTe 0.350 0.027 0.601\nTe 0.850 0.473 0.399\nTe 0.650 0.527 0.899\nTe 0.150 0.973 0.101\nO 0.767 0.141 0.539\nO 0.267 0.359 0.461\nO 0.233 0.641 0.961\nO 0.733 0.859 0.039\nO 0.185 0.778 0.289\nO 0.685 0.722 0.711\nO 0.815 0.278 0.211\nO 0.315 0.222 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiP2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 241 cm-1(0.22), 322 cm-1(1.0), 392 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8072", "output": "4.30 4.30 5.65\n68 68 81\nNi 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nP 0.918 0.188 0.334\nP 0.312 0.582 0.166\nP 0.688 0.418 0.834\nP 0.082 0.812 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.46), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28555", "output": "3.23 3.23 29.72\n90 90 120\nMo 0.333 0.667 0.116\nMo 0.667 0.333 0.347\nW 0.333 0.667 0.578\nSe 0.667 0.333 0.521\nSe 0.667 0.333 0.636\nS 0.333 0.667 0.399\nS 0.667 0.333 0.064\nS 0.667 0.333 0.168\nS 0.333 0.667 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiI.\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-54821", "output": "4.49 4.49 7.31\n90 90 120\nLi 0.333 0.667 0.999\nLi 0.667 0.333 0.499\nI 0.333 0.667 0.376\nI 0.667 0.333 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAg2O4.\nThe space group number is: 80.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 251 cm-1(0.22), 362 cm-1(0.35), 513 cm-1(0.44), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9902", "output": "6.49 6.49 6.49\n76 128 128\nMg 0.250 0.900 0.150\nMg 0.750 0.150 0.900\nAg -0.002 -0.005 0.495\nAg 0.502 0.497 0.498\nAg 0.501 0.498 -0.005\nAg -0.001 0.495 0.497\nO 0.117 0.102 0.842\nO 0.751 0.148 0.259\nO 0.749 0.508 0.897\nO 0.611 0.259 0.508\nO 0.260 0.485 0.102\nO 0.240 0.842 0.726\nO 0.383 0.726 0.485\nO 0.889 0.897 0.148"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaCl3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.24), 50 cm-1(0.27), 111 cm-1(0.26), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36962", "output": "5.36 5.34 5.34\n89 90 89\nK 0.058 0.011 0.995\nCa 0.483 0.501 0.501\nCl 0.460 0.502 0.001\nCl 0.979 0.496 0.504\nCl 0.460 0.001 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7SbO6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.17), 241 cm-1(0.15), 332 cm-1(1.0), 382 cm-1(0.42), 432 cm-1(0.88), 472 cm-1(0.3), 523 cm-1(0.26), 563 cm-1(0.71), 643 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12763", "output": "5.84 5.84 5.84\n56 56 56\nLi 0.654 0.654 0.654\nLi 0.121 0.725 0.499\nLi 0.725 0.499 0.121\nLi 0.499 0.121 0.725\nLi 0.935 0.234 0.487\nLi 0.234 0.487 0.935\nLi 0.487 0.935 0.234\nSb 0.002 0.002 0.002\nO 0.798 0.076 0.379\nO 0.235 0.882 0.641\nO 0.882 0.641 0.235\nO 0.379 0.798 0.076\nO 0.076 0.379 0.798\nO 0.641 0.235 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsH6NO4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.3), 302 cm-1(0.36), 342 cm-1(0.16), 884 cm-1(1.0), 1226 cm-1(0.08), 1477 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52957", "output": "6.65 6.65 6.65\n109 109 108\nAs 0.750 0.250 0.500\nAs 0.000 0.000 0.000\nH 0.875 0.966 0.591\nH 0.375 0.284 0.409\nH 0.716 0.125 0.091\nH 0.594 0.687 0.130\nH 0.194 0.563 0.408\nH 0.034 0.625 0.909\nH 0.156 0.786 0.592\nH 0.536 0.406 0.092\nH 0.437 0.844 0.630\nH 0.313 0.444 0.908\nH 0.214 0.806 0.370\nH 0.556 0.464 0.870\nN 0.250 0.750 0.500\nN 0.500 0.500 0.000\nO 0.717 0.963 0.428\nO 0.711 0.283 0.246\nO 0.713 0.967 0.928\nO 0.037 0.465 0.754\nO 0.039 0.785 0.072\nO 0.535 0.289 0.572\nO 0.033 0.961 0.746\nO 0.215 0.287 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 121 cm-1(1.0), 161 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56234", "output": "8.09 8.09 8.09\n29 29 29\nTb 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.735 0.735 0.735\nSe 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.59), 241 cm-1(0.17), 271 cm-1(0.43), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28945", "output": "3.35 3.35 36.19\n90 90 120\nTe 0.667 0.333 0.415\nTe 0.667 0.333 0.520\nMo 0.667 0.333 0.275\nW 0.333 0.667 0.100\nW 0.333 0.667 0.468\nW 0.667 0.333 0.661\nSe 0.333 0.667 0.321\nSe 0.333 0.667 0.707\nSe 0.333 0.667 0.229\nSe 0.333 0.667 0.614\nS 0.667 0.333 0.058\nS 0.667 0.333 0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.08), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79794", "output": "5.42 5.42 5.42\n31 31 31\nNa 0.000 0.000 0.000\nCo 0.500 0.500 0.500\nO 0.230 0.230 0.230\nO 0.770 0.770 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.67), 271 cm-1(0.98), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43519", "output": "4.84 4.84 3.23\n90 90 90\nHf 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nO 0.805 0.195 0.500\nO 0.305 0.305 0.000\nO 0.695 0.695 0.000\nO 0.195 0.805 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAgP2Se6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.11), 111 cm-1(0.13), 161 cm-1(0.38), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4858", "output": "6.60 6.60 13.49\n90 90 120\nTm 0.000 0.000 0.750\nTm 0.000 0.000 0.250\nAg 0.333 0.667 0.750\nAg 0.667 0.333 0.250\nP 0.667 0.333 0.665\nP 0.667 0.333 0.835\nP 0.333 0.667 0.335\nP 0.333 0.667 0.165\nSe 0.981 0.320 0.616\nSe 0.981 0.660 0.884\nSe 0.680 0.019 0.884\nSe 0.340 0.320 0.884\nSe 0.320 0.340 0.384\nSe 0.320 0.981 0.116\nSe 0.019 0.680 0.384\nSe 0.019 0.340 0.116\nSe 0.340 0.019 0.616\nSe 0.660 0.680 0.116\nSe 0.660 0.981 0.384\nSe 0.680 0.660 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTlCl3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.11), 101 cm-1(0.28), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36877", "output": "5.36 5.36 5.36\n90 89 90\nCa 0.516 0.496 0.502\nTl 0.959 0.053 0.943\nCl 0.533 -0.006 0.520\nCl 0.018 0.479 0.520\nCl 0.534 0.478 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3CrO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 90 cm-1(0.1), 131 cm-1(0.12), 231 cm-1(0.13), 382 cm-1(0.1), 724 cm-1(0.55), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43037", "output": "6.51 6.51 6.95\n90 90 90\nK 0.000 0.500 0.750\nK 0.500 0.000 0.750\nK 0.500 0.500 0.000\nK 0.500 0.000 0.250\nK 0.000 0.500 0.250\nK 0.000 0.000 0.500\nCr 0.000 0.000 0.000\nCr 0.500 0.500 0.500\nO 0.155 0.845 0.139\nO 0.845 0.845 0.861\nO 0.155 0.155 0.861\nO 0.845 0.155 0.139\nO 0.655 0.345 0.639\nO 0.345 0.345 0.361\nO 0.655 0.655 0.361\nO 0.345 0.655 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.32), 633 cm-1(0.65), 754 cm-1(0.16), 905 cm-1(1.0), 1095 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34239", "output": "4.63 4.63 4.63\n72 72 72\nLi 0.944 0.429 0.429\nLi 0.429 0.944 0.429\nLi 0.429 0.429 0.944\nLi 0.813 0.813 0.813\nC 0.041 0.041 0.041\nO 0.274 0.851 0.851\nO 0.176 0.176 0.176\nO 0.851 0.274 0.851\nO 0.851 0.851 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeH2O2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.13), 593 cm-1(0.25), 704 cm-1(0.12), 754 cm-1(1.0), 774 cm-1(0.82), 1075 cm-1(0.2), 1146 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54742", "output": "4.81 4.81 5.85\n90 90 90\nBe 0.081 0.669 0.875\nBe 0.581 0.831 0.125\nBe 0.419 0.331 0.375\nBe 0.919 0.169 0.625\nH 0.825 0.743 0.553\nH 0.325 0.757 0.447\nH 0.175 0.243 0.947\nH 0.675 0.257 0.053\nH 0.493 0.076 0.697\nH 0.507 0.576 0.803\nH 0.007 0.924 0.197\nH -0.007 0.424 0.303\nO 0.474 0.669 0.357\nO 0.919 0.775 0.107\nO 0.419 0.725 0.893\nO 0.581 0.225 0.607\nO 0.081 0.275 0.393\nO 0.026 0.331 0.857\nO 0.526 0.169 0.143\nO 0.974 0.831 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe3PO7.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.32), 281 cm-1(0.91), 322 cm-1(0.65), 382 cm-1(0.54), 402 cm-1(0.7), 523 cm-1(0.08), 864 cm-1(0.59), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11661", "output": "5.22 5.22 5.22\n101 101 101\nFe 0.544 0.544 0.152\nFe 0.152 0.544 0.544\nFe 0.544 0.152 0.544\nP 0.004 0.004 0.004\nO 0.147 0.833 0.833\nO 0.833 0.833 0.147\nO 0.833 0.147 0.833\nO 0.770 0.390 0.390\nO 0.231 0.231 0.231\nO 0.390 0.390 0.770\nO 0.390 0.770 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSe2Br6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.9), 231 cm-1(1.0), 261 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4080", "output": "4.66 7.01 8.96\n105 97 95\nPd -0.000 0.500 0.500\nSe 0.661 0.261 0.288\nSe 0.339 0.739 0.712\nBr 0.325 0.639 0.348\nBr 0.675 0.361 0.652\nBr 0.738 0.307 0.044\nBr 0.078 0.020 0.715\nBr 0.922 -0.020 0.285\nBr 0.262 0.693 0.956"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36358", "output": "3.32 3.32 3.32\n60 60 60\nCr 0.000 0.000 0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBr.\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-1921", "output": "4.85 4.85 4.85\n60 60 60\nRb 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: MnAlF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.28), 251 cm-1(0.32), 322 cm-1(0.57), 523 cm-1(0.73), 613 cm-1(1.0), 663 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8316", "output": "3.62 5.27 5.27\n73 69 69\nMn 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nF 0.500 0.791 0.209\nF 0.500 0.209 0.791\nF 0.736 0.264 0.264\nF 0.264 0.736 0.736\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHfN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.25), 251 cm-1(1.0), 291 cm-1(0.37), 362 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78796", "output": "5.90 5.90 5.90\n32 32 32\nCa 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nN 0.762 0.762 0.762\nN 0.238 0.238 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.29), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40812", "output": "4.47 4.47 4.47\n60 60 60\nNa 0.250 0.250 0.250\nMg 0.500 0.500 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoH4O5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.12), 312 cm-1(0.26), 513 cm-1(0.09), 663 cm-1(0.36), 754 cm-1(0.89), 784 cm-1(1.0), 814 cm-1(0.48), 975 cm-1(0.1), 1146 cm-1(0.08), 1226 cm-1(0.11), 1327 cm-1(0.08), 1648 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54727", "output": "4.01 6.79 7.95\n104 92 84\nMo 0.998 0.006 0.239\nMo 0.946 0.014 0.738\nH 0.176 0.365 0.847\nH 0.741 0.362 0.352\nH 0.137 0.627 0.102\nH 0.890 0.643 0.589\nH 0.717 0.416 0.639\nH 0.546 0.382 0.094\nH 0.613 0.578 0.038\nH 0.412 0.575 0.585\nO 0.003 0.298 0.763\nO 0.002 0.012 0.955\nO 0.959 0.029 0.460\nO 0.441 0.477 0.024\nO 0.628 0.489 0.549\nO 0.429 0.995 0.222\nO 0.514 0.010 0.710\nO 0.930 0.728 0.135\nO 0.836 0.283 0.237\nO 0.083 0.735 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaS.\nThe space group number is: 225.\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-1333", "output": "4.02 4.02 4.02\n60 60 60\nCa 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2ZnO6.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.66), 151 cm-1(1.0), 171 cm-1(0.71), 271 cm-1(0.76), 352 cm-1(0.46), 442 cm-1(0.24), 492 cm-1(0.28), 533 cm-1(0.9), 613 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9231", "output": "5.19 5.67 7.54\n89 89 89\nTa 0.490 0.000 0.994\nTa 0.991 0.500 0.006\nTa 0.990 0.500 0.494\nTa 0.490 0.000 0.506\nZn 0.459 0.500 0.750\nZn 0.959 -0.000 0.250\nO 0.339 0.000 0.250\nO 0.839 0.500 0.750\nO 0.276 0.272 0.934\nO 0.776 0.228 0.066\nO 0.276 0.728 0.566\nO 0.275 0.729 0.934\nO 0.775 0.771 0.066\nO 0.608 -0.000 0.750\nO 0.775 0.229 0.434\nO 0.275 0.271 0.566\nO 0.776 0.772 0.434\nO 0.108 0.500 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.09), 352 cm-1(0.23), 422 cm-1(0.52), 503 cm-1(1.0), 754 cm-1(0.37), 1055 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30568", "output": "11.53 5.24 3.56\n109 90 90\nV 0.145 0.905 0.952\nV 0.355 0.095 0.548\nV 0.645 0.095 0.548\nV 0.855 0.905 0.952\nO 0.000 0.038 0.019\nO 0.130 0.582 0.791\nO 0.182 -0.004 0.498\nO 0.318 0.004 0.002\nO 0.370 0.418 0.709\nO 0.500 0.962 0.481\nO 0.630 0.418 0.709\nO 0.870 0.582 0.791\nO 0.682 0.004 0.002\nO 0.818 -0.004 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbO2F.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.35), 221 cm-1(0.33), 342 cm-1(0.19), 442 cm-1(0.19), 683 cm-1(0.36), 744 cm-1(1.0), 764 cm-1(0.95), 824 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52516", "output": "5.04 5.52 5.04\n118 61 118\nSb 0.689 0.150 0.753\nSb 0.253 0.650 0.189\nO 0.102 0.413 0.818\nO 0.459 0.400 0.126\nO 0.318 0.913 0.602\nO 0.626 0.900 0.959\nF 0.836 0.401 0.458\nF 0.958 0.901 0.336"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VO3F2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 181 cm-1(0.15), 281 cm-1(0.12), 382 cm-1(0.55), 442 cm-1(0.55), 533 cm-1(0.55), 804 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48548", "output": "3.59 5.28 5.34\n84 108 108\nLi 0.168 0.780 0.534\nLi 0.666 0.443 0.903\nLi 0.819 0.249 0.406\nV -0.009 0.009 -0.030\nO 0.055 0.307 0.806\nO 0.531 0.006 0.054\nO 0.758 0.782 0.719\nF 0.247 0.124 0.381\nF 0.910 0.586 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2Te6I.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.88), 121 cm-1(0.74), 181 cm-1(1.0), 221 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5575", "output": "9.31 13.56 9.77\n90 112 90\nNb 0.825 0.993 0.871\nNb 0.175 0.493 0.629\nNb 0.175 0.007 0.129\nNb 0.825 0.507 0.371\nNb 0.476 0.975 0.632\nNb 0.524 0.475 0.868\nNb 0.524 0.025 0.368\nNb 0.476 0.525 0.132\nTe 0.085 0.090 0.838\nTe 0.915 0.590 0.662\nTe 0.545 0.069 0.911\nTe 0.455 0.569 0.589\nTe 0.455 0.931 0.089\nTe 0.349 0.856 0.359\nTe 0.651 0.144 0.641\nTe 0.349 0.644 0.859\nTe 0.085 0.410 0.338\nTe 0.651 0.356 0.141\nTe 0.545 0.431 0.411\nTe 0.915 0.910 0.162\nTe 0.956 0.332 0.533\nTe 0.956 0.168 0.033\nTe 0.044 0.832 0.967\nTe 0.623 0.693 0.274\nTe 0.377 0.193 0.226\nTe 0.377 0.307 0.726\nTe 0.623 0.807 0.774\nTe 0.759 0.602 0.089\nTe 0.241 0.102 0.411\nTe 0.241 0.398 0.911\nTe 0.759 0.898 0.589\nTe 0.044 0.668 0.467\nI 0.813 0.084 0.346\nI 0.187 0.916 0.654\nI 0.813 0.416 0.846\nI 0.187 0.584 0.154"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe4S2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.42), 281 cm-1(1.0), 352 cm-1(0.44), 432 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28528", "output": "3.28 3.28 19.49\n94 90 119\nMo 0.222 0.444 0.013\nMo 0.446 0.892 0.685\nW 0.666 0.331 0.343\nSe 0.361 0.723 0.430\nSe 0.750 0.500 0.598\nSe 0.808 0.617 0.772\nSe 0.303 0.606 0.255\nS 0.529 0.057 0.933\nS 0.582 0.164 0.092"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4P2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.48), 141 cm-1(0.42), 171 cm-1(1.0), 231 cm-1(0.56), 462 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2433", "output": "4.49 4.49 8.15\n105 105 90\nCa 0.827 0.827 0.654\nCa 0.173 0.173 0.346\nCa 0.000 0.500 -0.000\nCa 0.500 -0.000 -0.000\nP 0.636 0.636 0.273\nP 0.364 0.364 0.727\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNbO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.42), 503 cm-1(0.58), 553 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2544", "output": "4.07 4.07 4.07\n89 89 89\nK 0.014 0.014 0.014\nNb 0.504 0.504 0.504\nO 0.030 0.529 0.529\nO 0.529 0.529 0.030\nO 0.529 0.030 0.529"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaBi3O7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.11), 161 cm-1(1.0), 241 cm-1(0.7), 422 cm-1(0.35), 583 cm-1(0.16), 623 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13350", "output": "3.79 3.84 12.86\n81 81 63\nTa 0.425 0.541 0.507\nBi 0.016 0.937 0.013\nBi 0.750 0.714 0.739\nBi 0.258 0.190 0.275\nO 0.455 0.371 0.661\nO 0.207 0.118 0.470\nO 0.076 0.993 0.823\nO 0.953 0.875 0.197\nO 0.837 0.739 0.546\nO 0.574 0.505 0.355\nO 0.351 0.278 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb7Cl2F12.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 171 cm-1(0.46), 251 cm-1(0.11), 312 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55967", "output": "10.29 10.29 3.97\n90 90 120\nPb 0.110 0.414 0.500\nPb 0.586 0.696 0.500\nPb 0.304 0.890 0.500\nPb 0.713 0.114 0.000\nPb 0.401 0.287 0.000\nPb 0.886 0.599 0.000\nPb 0.000 0.000 0.500\nCl 0.333 0.667 0.000\nCl 0.667 0.333 0.500\nF 0.277 0.114 0.500\nF 0.960 0.388 0.000\nF 0.083 0.872 0.000\nF 0.428 0.040 0.000\nF 0.569 0.948 0.500\nF 0.379 0.431 0.500\nF 0.052 0.621 0.500\nF 0.789 0.917 0.000\nF 0.612 0.572 0.000\nF 0.128 0.211 0.000\nF 0.886 0.163 0.500\nF 0.837 0.723 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 271 cm-1(1.0), 452 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3621", "output": "3.96 3.96 8.22\n90 90 90\nBi 0.500 0.000 0.846\nBi 0.000 0.500 0.154\nBr 0.000 0.500 0.657\nBr 0.500 0.000 0.343\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: SiO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.18), 462 cm-1(0.18), 804 cm-1(0.17), 965 cm-1(1.0), 1025 cm-1(0.46), 1065 cm-1(0.56), 1146 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34659", "output": "4.95 7.15 7.24\n114 104 102\nSi 0.796 0.153 0.284\nSi 0.432 0.152 0.539\nSi 0.822 0.569 0.620\nSi 0.473 0.871 0.771\nO 0.689 0.404 0.708\nO 0.621 0.722 0.619\nO 0.790 0.404 0.368\nO 0.175 0.722 0.773\nO 0.722 0.025 0.023\nO 0.376 0.025 0.673\nO 0.549 0.022 0.347\nO 0.124 0.173 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29129", "output": "3.35 3.35 34.17\n89 90 120\nTe 0.668 0.336 0.025\nTe 0.668 0.335 0.136\nMo 0.334 0.669 0.080\nMo 0.333 0.666 0.476\nMo 0.667 0.334 0.284\nW 0.666 0.331 0.662\nSe 0.334 0.667 0.333\nSe 0.666 0.333 0.427\nSe 0.666 0.332 0.525\nSe 0.334 0.668 0.235\nS 0.332 0.664 0.707\nS 0.332 0.665 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo2WSe2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.46), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28469", "output": "3.49 3.49 21.01\n85 90 120\nTe 0.804 0.609 0.933\nTe 0.588 0.175 0.584\nTe 0.745 0.491 0.109\nTe 0.528 0.056 0.761\nMo 0.442 0.883 0.021\nMo 0.667 0.334 0.347\nW 0.224 0.449 0.673\nSe 0.308 0.616 0.424\nSe 0.360 0.720 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2F5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.41), 302 cm-1(0.12), 523 cm-1(0.07), 774 cm-1(1.0), 1387 cm-1(0.08), 1518 cm-1(0.07), 1598 cm-1(0.22), 1678 cm-1(0.33), 1960 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44082", "output": "5.23 5.78 7.51\n65 107 113\nLi 0.388 0.576 0.948\nLi 0.516 0.074 0.362\nFe 0.846 -0.005 0.105\nFe 0.797 0.510 0.632\nFe 0.190 0.469 0.392\nFe 0.160 -0.008 0.915\nF 0.125 0.734 0.769\nF 0.516 0.723 0.527\nF -0.031 0.717 0.359\nF 0.281 0.217 0.103\nF 0.612 0.218 0.877\nF 0.376 0.741 0.138\nF 0.760 0.745 0.953\nF 0.049 0.278 0.669\nF 0.484 0.279 0.480\nF 0.873 0.214 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28810", "output": "3.38 3.38 33.55\n89 90 119\nTe 0.334 0.662 0.733\nTe 0.335 0.672 0.621\nMo 0.334 0.664 0.080\nMo 0.666 0.335 0.276\nMo 0.668 0.334 0.677\nW 0.332 0.667 0.470\nSe 0.332 0.664 0.325\nSe 0.668 0.335 0.031\nSe 0.666 0.338 0.421\nSe 0.667 0.326 0.130\nSe 0.665 0.329 0.520\nSe 0.333 0.673 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn4P6N12O.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 372 cm-1(0.22), 563 cm-1(0.3), 844 cm-1(0.97), 894 cm-1(0.24), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25658", "output": "7.00 7.00 7.00\n109 109 109\nZn 0.000 0.000 0.703\nZn -0.000 0.703 -0.000\nZn 0.703 0.000 0.000\nZn 0.297 0.297 0.297\nP 0.750 0.500 0.250\nP 0.250 0.500 0.750\nP 0.250 0.750 0.500\nP 0.500 0.250 0.750\nP 0.500 0.750 0.250\nP 0.750 0.250 0.500\nN 0.275 0.540 0.540\nN 0.000 0.460 0.735\nN 0.725 0.265 0.265\nN 0.460 0.735 0.000\nN 0.540 0.540 0.275\nN 0.540 0.275 0.540\nN 0.735 0.460 -0.000\nN 0.265 0.265 0.725\nN 0.000 0.735 0.460\nN 0.735 -0.000 0.460\nN 0.460 -0.000 0.735\nN 0.265 0.725 0.265\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-335", "output": "3.79 3.79 6.59\n90 90 119\nTi 0.000 0.000 0.000\nTe 0.667 0.333 0.741\nTe 0.333 0.667 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlTe3Pt2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 111 cm-1(0.74), 171 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4627", "output": "8.04 8.04 5.87\n90 90 120\nTl 0.667 0.333 0.687\nTl 0.333 0.667 0.313\nTe 0.831 0.169 0.232\nTe 0.831 0.661 0.232\nTe 0.339 0.169 0.232\nTe 0.661 0.831 0.768\nTe 0.169 0.831 0.768\nTe 0.169 0.339 0.768\nPt 0.000 0.000 0.000\nPt 0.000 0.500 0.000\nPt 0.500 -0.000 0.000\nPt 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaScS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 332 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37160", "output": "3.76 3.76 6.91\n74 74 60\nNa 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nS 0.739 0.739 0.782\nS 0.261 0.261 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.26), 201 cm-1(0.34), 523 cm-1(1.0), 583 cm-1(0.14), 884 cm-1(0.34), 915 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34244", "output": "4.11 4.11 4.11\n91 91 91\nLi 0.232 0.232 0.231\nLi 0.778 0.778 0.204\nLi 0.778 0.204 0.778\nLi 0.204 0.778 0.778\nC 0.519 0.519 0.519\nO 0.317 0.714 0.317\nO 0.725 0.725 0.725\nO 0.317 0.317 0.714\nO 0.714 0.317 0.317"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 221 cm-1(0.1), 342 cm-1(0.34), 623 cm-1(0.2), 834 cm-1(1.0), 1065 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34278", "output": "5.29 5.29 5.29\n71 71 71\nNa 0.942 0.427 0.427\nNa 0.427 0.942 0.427\nNa 0.427 0.427 0.942\nNa 0.822 0.822 0.822\nC 0.040 0.040 0.040\nO 0.158 0.158 0.158\nO 0.872 0.872 0.249\nO 0.872 0.249 0.872\nO 0.249 0.872 0.872"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGeAs2.\nThe space group number is: 122.\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-36582", "output": "6.00 6.00 7.06\n115 115 90\nMg 0.000 0.000 0.000\nMg 0.250 0.750 0.500\nGe 0.750 0.250 0.500\nGe 0.500 0.500 0.000\nAs 0.125 0.604 0.750\nAs 0.854 0.875 0.250\nAs 0.625 0.146 0.750\nAs 0.396 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 312 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8004", "output": "3.86 3.86 4.20\n117 117 90\nCa 0.000 0.000 0.000\nC 0.598 0.598 0.197\nC 0.402 0.402 0.803"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3CuGeS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.15), 171 cm-1(0.4), 211 cm-1(0.3), 241 cm-1(1.0), 362 cm-1(0.19), 412 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26773", "output": "10.06 10.06 5.82\n90 90 120\nSm 0.130 0.773 0.743\nSm 0.357 0.130 0.243\nSm 0.870 0.227 0.243\nSm 0.227 0.357 0.743\nSm 0.643 0.870 0.743\nSm 0.773 0.643 0.243\nCu 0.000 0.000 0.708\nCu 0.000 0.000 0.208\nGe 0.667 0.333 0.825\nGe 0.333 0.667 0.325\nS 0.520 0.420 0.983\nS 0.480 0.580 0.483\nS 0.420 0.900 0.483\nS 0.743 0.905 0.221\nS 0.905 0.162 0.721\nS 0.257 0.095 0.721\nS 0.333 0.667 0.946\nS 0.667 0.333 0.446\nS 0.162 0.257 0.221\nS 0.095 0.838 0.221\nS 0.900 0.480 0.983\nS 0.580 0.100 0.983\nS 0.838 0.743 0.721\nS 0.100 0.520 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF2.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.1), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22602", "output": "4.91 4.91 5.39\n90 90 120\nBe -0.000 0.500 0.667\nBe 0.500 0.000 0.000\nBe 0.500 0.500 0.333\nF 0.791 0.582 0.500\nF 0.209 0.791 0.833\nF 0.791 0.209 0.833\nF 0.418 0.209 0.167\nF 0.582 0.791 0.167\nF 0.209 0.418 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSBr.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 231 cm-1(0.65), 452 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34397", "output": "7.08 7.08 7.08\n60 60 60\nMo 0.402 0.402 0.795\nMo 0.795 0.402 0.402\nMo 0.402 0.402 0.402\nMo 0.402 0.795 0.402\nS 0.632 0.632 0.632\nS 0.632 0.632 0.103\nS 0.632 0.103 0.632\nS 0.103 0.632 0.632\nBr 0.127 0.127 0.618\nBr 0.127 0.127 0.127\nBr 0.618 0.127 0.127\nBr 0.127 0.618 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlMo4S8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 191 cm-1(0.08), 422 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11596", "output": "6.93 6.93 6.93\n60 60 60\nAl 0.004 0.004 0.004\nMo 0.402 0.402 0.811\nMo 0.811 0.402 0.402\nMo 0.402 0.811 0.402\nMo 0.402 0.402 0.402\nS 0.638 0.638 0.638\nS 0.102 0.638 0.638\nS 0.638 0.102 0.638\nS 0.138 0.601 0.138\nS 0.138 0.138 0.138\nS 0.138 0.138 0.601\nS 0.601 0.138 0.138\nS 0.638 0.638 0.102"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.19), 372 cm-1(0.4), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1855", "output": "5.05 5.05 5.05\n33 33 33\nLi 0.000 0.000 0.000\nCr 0.500 0.500 0.500\nO 0.242 0.242 0.242\nO 0.758 0.758 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgSb.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.22), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2526", "output": "4.80 4.80 8.22\n90 90 90\nK 0.500 0.000 0.646\nK 0.000 0.500 0.354\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nSb 0.500 0.000 0.204\nSb 0.000 0.500 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Ge4Pt4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.57), 121 cm-1(0.68), 201 cm-1(0.15), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23544", "output": "6.69 6.69 6.69\n109 109 109\nNa -0.000 0.500 0.500\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.000\nGe -0.000 0.364 -0.000\nGe 0.364 -0.000 -0.000\nGe 0.000 0.000 0.364\nGe 0.636 0.636 0.636\nPt 0.000 0.000 0.718\nPt 0.718 0.000 0.000\nPt 0.282 0.282 0.282\nPt 0.000 0.718 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTlBr4O.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.1), 221 cm-1(0.31), 271 cm-1(0.31), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26393", "output": "4.01 6.85 7.71\n106 90 107\nNb 0.548 0.000 0.500\nTl -0.003 0.000 0.000\nBr 0.636 0.295 0.809\nBr 0.345 0.714 0.664\nBr 0.341 0.705 0.191\nBr 0.631 0.286 0.336\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBi2O6.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 131 cm-1(0.25), 161 cm-1(0.22), 231 cm-1(0.45), 281 cm-1(1.0), 402 cm-1(0.33), 472 cm-1(0.41), 553 cm-1(0.36), 653 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30537", "output": "3.78 3.78 9.14\n94 94 75\nTi 0.466 0.466 0.796\nBi 0.031 0.031 0.472\nBi 0.151 0.151 0.097\nO 0.435 0.435 0.596\nO 0.993 0.498 0.321\nO 0.459 0.969 0.836\nO 0.498 0.993 0.321\nO 0.498 0.498 0.054\nO 0.969 0.459 0.836"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 251 cm-1(0.16), 302 cm-1(0.36), 342 cm-1(0.29), 462 cm-1(0.19), 482 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11523", "output": "5.16 5.16 5.10\n106 106 89\nSb 0.499 0.000 -0.001\nSb -0.001 0.501 -0.001\nF 0.267 0.222 0.230\nF 0.277 0.232 0.768\nF 0.592 0.640 0.764\nF 0.138 0.772 0.755\nF 0.859 0.907 0.234\nF 0.403 0.769 0.229\nF 0.727 0.361 0.243\nF 0.731 0.097 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se4S2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 302 cm-1(0.12), 352 cm-1(0.53), 432 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28466", "output": "3.28 3.28 20.02\n90 90 120\nMo 0.666 0.332 0.347\nW 0.334 0.667 0.027\nW 0.334 0.667 0.667\nSe 0.667 0.334 -0.058\nSe 0.667 0.334 0.582\nSe 0.667 0.334 0.112\nSe 0.667 0.334 0.752\nS 0.332 0.665 0.424\nS 0.332 0.665 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TePbO3.\nThe space group number is: 76.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 221 cm-1(0.09), 302 cm-1(0.11), 342 cm-1(0.12), 603 cm-1(1.0), 683 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34436", "output": "5.37 5.37 12.02\n90 90 90\nTe 0.253 0.257 0.488\nTe 0.257 0.747 0.238\nTe 0.747 0.743 0.988\nTe 0.743 0.253 0.738\nPb 0.751 0.244 0.252\nPb 0.244 0.249 0.002\nPb 0.249 0.756 0.752\nPb 0.756 0.751 0.502\nO 0.606 0.979 0.088\nO 0.979 0.394 0.838\nO 0.878 0.522 0.096\nO 0.122 0.478 0.596\nO 0.021 0.606 0.338\nO 0.522 0.122 0.846\nO 0.120 0.066 0.201\nO 0.478 0.878 0.346\nO 0.880 0.934 0.701\nO 0.394 0.021 0.588\nO 0.066 0.880 0.951\nO 0.934 0.120 0.451"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SnS4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.18), 181 cm-1(1.0), 231 cm-1(0.79), 251 cm-1(0.91), 332 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13103", "output": "6.33 6.33 10.04\n90 90 109\nSr 0.207 0.207 0.500\nSr 0.207 0.207 0.000\nSr 0.860 0.477 0.250\nSr 0.477 0.860 0.750\nSn 0.460 0.903 0.250\nSn 0.903 0.460 0.750\nS 0.649 0.100 0.447\nS 0.100 0.649 0.553\nS 0.649 0.100 0.053\nS 0.100 0.649 0.947\nS 0.384 0.502 0.250\nS 0.502 0.384 0.750\nS 0.953 0.091 0.750\nS 0.091 0.953 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 231 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-122", "output": "3.89 3.89 6.14\n90 90 120\nSn 0.000 0.000 0.000\nSe 0.667 0.333 0.260\nSe 0.333 0.667 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoHO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0), 603 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52436", "output": "2.88 2.88 8.66\n90 90 120\nCo 0.000 0.000 0.500\nCo 0.000 0.000 0.000\nH 0.333 0.667 0.250\nH 0.667 0.333 0.750\nO 0.333 0.667 0.390\nO 0.667 0.333 0.610\nO 0.667 0.333 0.890\nO 0.333 0.667 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnBr2.\nThe space group number is: 164.\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-2041", "output": "3.85 3.85 6.21\n90 90 120\nMn 0.000 0.000 0.000\nBr 0.333 0.667 0.244\nBr 0.667 0.333 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgRhO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0), 593 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35694", "output": "3.10 3.10 6.50\n76 76 60\nAg 0.000 0.000 0.000\nRh 0.500 0.500 0.500\nO 0.887 0.887 0.338\nO 0.113 0.113 0.662"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InP.\nThe space group number is: 216.\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-266", "output": "4.21 4.21 4.21\n60 60 60\nIn 0.000 0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSc2F7.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.13), 161 cm-1(0.1), 241 cm-1(0.37), 322 cm-1(0.49), 372 cm-1(1.0), 482 cm-1(0.74), 533 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22536", "output": "4.06 6.25 6.25\n116 90 90\nK 0.000 0.000 0.000\nSc 0.500 0.693 0.307\nSc 0.500 0.307 0.693\nF 0.000 0.703 0.297\nF 0.000 0.297 0.703\nF 0.500 0.045 0.333\nF 0.500 0.955 0.667\nF 0.500 0.333 0.045\nF 0.500 0.667 0.955\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.73), 271 cm-1(1.0), 342 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28590", "output": "3.35 3.35 34.94\n90 90 120\nTe 0.335 0.668 0.332\nTe 0.332 0.666 0.223\nMo 0.334 0.666 0.085\nMo 0.333 0.667 0.477\nMo 0.667 0.333 0.664\nW 0.667 0.334 0.277\nSe 0.334 0.668 0.712\nSe 0.666 0.333 0.429\nSe 0.667 0.334 0.524\nSe 0.332 0.666 0.617\nS 0.666 0.332 0.041\nS 0.668 0.334 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2O.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.26), 312 cm-1(0.5), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50029", "output": "3.66 5.21 5.25\n90 90 90\nNa 0.500 0.189 0.808\nNa 0.000 0.689 0.692\nNa 0.000 0.311 0.308\nNa 0.500 0.811 0.192\nO 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2AsAu.\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-41780", "output": "5.66 5.66 5.66\n60 60 60\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.000\nAs 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH2O3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.71), 231 cm-1(0.7), 332 cm-1(0.61), 402 cm-1(0.16), 854 cm-1(0.07), 995 cm-1(0.47), 1719 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51673", "output": "5.32 3.73 6.98\n90 89 90\nSr 0.461 0.000 0.321\nSr 0.539 0.000 0.821\nH 0.978 0.213 0.127\nH 0.978 0.787 0.127\nH 0.022 0.787 0.627\nH 0.022 0.213 0.627\nO 0.863 0.000 0.102\nO 0.137 0.000 0.602\nO 0.186 0.500 0.198\nO 0.814 0.500 0.698\nO 0.591 0.500 0.563\nO 0.409 0.500 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePH5CO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.11), 372 cm-1(0.11), 452 cm-1(0.1), 513 cm-1(0.23), 543 cm-1(0.34), 864 cm-1(0.35), 925 cm-1(0.7), 1035 cm-1(1.0), 1548 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29727", "output": "4.65 5.48 8.38\n89 90 90\nFe 0.749 0.507 0.012\nFe 0.249 0.007 0.988\nP 0.668 0.005 0.193\nP 0.167 0.505 0.807\nH 0.183 0.622 0.184\nH 0.158 0.664 0.539\nH 0.659 0.163 0.461\nH 0.336 -0.004 0.410\nH 0.601 0.842 0.796\nH 0.162 0.337 0.543\nH 0.682 0.122 0.816\nH 0.836 0.496 0.590\nH 0.101 0.342 0.204\nH 0.661 0.836 0.456\nC 0.572 0.000 0.400\nC 0.072 0.500 0.600\nO 0.518 0.007 0.799\nO 0.522 0.231 0.111\nO 0.018 0.507 0.201\nO 0.022 0.731 0.889\nO 0.018 0.278 0.890\nO 0.495 0.512 0.819\nO 0.995 0.012 0.181\nO 0.518 0.778 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy5AgS8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.21), 151 cm-1(0.2), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13299", "output": "7.20 7.20 7.20\n109 109 109\nDy 0.108 0.744 0.868\nDy 0.256 0.623 0.364\nDy 0.377 0.240 0.632\nDy 0.625 0.375 0.250\nDy 0.760 0.892 0.136\nAg 0.875 0.125 0.750\nS 0.145 0.143 0.139\nS 0.380 0.518 0.010\nS 0.631 0.620 0.638\nS 0.482 0.992 0.862\nS 0.504 0.006 0.361\nS 0.994 0.855 0.497\nS 0.857 0.496 0.003\nS 0.008 0.369 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22654", "output": "4.16 4.16 7.25\n90 90 120\nCu 0.333 0.667 0.853\nCu 0.000 0.000 0.663\nI 0.000 0.000 0.025\nI 0.333 0.667 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se6.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 291 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28456", "output": "3.33 3.33 27.82\n90 90 119\nMo 0.667 0.334 0.347\nW 0.333 0.666 0.110\nW 0.333 0.666 0.584\nSe 0.334 0.667 0.407\nSe 0.667 0.333 0.049\nSe 0.667 0.333 0.524\nSe 0.667 0.333 0.170\nSe 0.667 0.333 0.644\nSe 0.334 0.667 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PbO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 201 cm-1(0.62), 251 cm-1(0.25), 342 cm-1(1.0), 392 cm-1(0.55), 472 cm-1(0.19), 543 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12384", "output": "6.12 6.62 6.62\n112 90 90\nRb 0.267 0.482 0.807\nRb 0.767 0.193 0.518\nRb 0.767 0.518 0.193\nRb 0.267 0.807 0.482\nPb 0.741 0.904 0.904\nPb 0.241 0.096 0.096\nO 0.660 0.634 0.634\nO 0.160 0.366 0.366\nO 0.002 0.845 0.107\nO 0.502 0.155 0.893\nO 0.002 0.107 0.845\nO 0.502 0.893 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.13), 322 cm-1(0.17), 432 cm-1(0.28), 583 cm-1(0.64), 613 cm-1(1.0), 633 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12522", "output": "5.86 5.58 9.02\n90 102 90\nHg 0.932 0.747 0.827\nHg 0.068 0.247 0.173\nI 0.567 0.268 0.849\nI 0.433 0.768 0.151\nI 0.729 0.234 0.434\nI 0.271 0.734 0.566\nO 0.827 0.076 0.935\nO 0.173 0.576 0.065\nO 0.966 0.440 0.415\nO 0.034 0.940 0.585\nO 0.296 0.920 0.296\nO 0.661 0.500 0.994\nO 0.339 0.000 0.006\nO 0.239 0.564 0.740\nO 0.480 0.431 0.351\nO 0.520 0.931 0.649\nO 0.704 0.420 0.704\nO 0.761 0.064 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2O3.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(0.1), 613 cm-1(0.11), 673 cm-1(0.11), 1216 cm-1(1.0), 1246 cm-1(0.53), 1427 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14147", "output": "4.36 4.36 8.35\n90 90 120\nB 0.729 0.900 0.101\nB 0.100 0.829 0.434\nB 0.171 0.271 0.767\nB 0.495 0.433 0.317\nB 0.567 0.062 0.651\nB 0.938 0.505 0.984\nO 0.783 0.518 0.414\nO 0.735 0.217 0.081\nO 0.482 0.265 0.747\nO 0.489 0.667 0.209\nO 0.333 0.823 0.542\nO 0.177 0.511 0.876\nO 0.185 0.116 0.337\nO 0.884 0.068 0.671\nO 0.932 0.815 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N2O5.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22551", "output": "5.43 5.43 6.39\n90 90 120\nN 0.667 0.333 0.250\nN 0.000 0.000 0.750\nN 0.333 0.667 0.750\nN 0.000 0.000 0.250\nO 0.333 0.667 0.572\nO 0.667 0.333 0.428\nO 0.865 0.730 0.750\nO 0.667 0.333 0.072\nO 0.270 0.135 0.750\nO 0.135 0.270 0.250\nO 0.135 0.865 0.250\nO 0.865 0.135 0.750\nO 0.333 0.667 0.928\nO 0.730 0.865 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3N4.\nThe space group number is: 220.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.1), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10793", "output": "5.63 5.63 5.63\n109 109 109\nSi 0.750 0.375 0.625\nSi 0.125 0.875 0.250\nSi 0.375 0.625 0.750\nSi 0.625 0.750 0.375\nSi 0.875 0.250 0.125\nSi 0.250 0.125 0.875\nN 0.062 0.062 0.062\nN 0.938 0.500 0.000\nN 0.500 0.000 0.938\nN -0.000 0.938 0.500\nN 0.500 0.000 0.438\nN -0.000 0.438 0.500\nN 0.562 0.562 0.562\nN 0.438 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8248", "output": "4.68 4.68 4.68\n35 35 35\nNi 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAs.\nThe space group number is: 186.\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-8185", "output": "4.04 4.04 6.67\n90 90 119\nGa 0.667 0.333 -0.000\nGa 0.333 0.667 0.500\nAs 0.667 0.333 0.626\nAs 0.333 0.667 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VBO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.18), 281 cm-1(0.1), 422 cm-1(0.27), 482 cm-1(0.66), 543 cm-1(0.33), 653 cm-1(0.12), 814 cm-1(1.0), 854 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46477", "output": "4.63 5.36 5.84\n90 90 90\nLi 0.011 0.659 0.255\nLi 0.511 0.341 0.245\nLi 0.011 0.659 0.745\nLi 0.511 0.341 0.755\nV 0.021 0.142 0.000\nV 0.521 0.858 0.500\nB 0.496 0.823 0.000\nB 0.996 0.177 0.500\nO 0.175 0.820 0.000\nO 0.593 0.093 0.000\nO 0.097 0.308 0.289\nO 0.597 0.692 0.211\nO 0.093 0.907 0.500\nO 0.675 0.180 0.500\nO 0.597 0.692 0.789\nO 0.097 0.308 0.711"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2PbSe4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 131 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29967", "output": "13.53 13.53 13.53\n18 18 18\nBi 0.428 0.428 0.428\nBi 0.572 0.572 0.572\nPb 0.000 0.000 0.000\nSe 0.133 0.133 0.133\nSe 0.287 0.287 0.287\nSe 0.713 0.713 0.713\nSe 0.867 0.867 0.867"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCdO4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 271 cm-1(1.0), 372 cm-1(0.66), 442 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7791", "output": "6.42 6.42 6.42\n34 34 34\nU 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nO 0.639 0.639 0.639\nO 0.361 0.361 0.361\nO 0.112 0.112 0.112\nO 0.888 0.888 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoI3.\nThe space group number is: 194.\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-33813", "output": "10.47 10.47 3.97\n90 90 120\nHo 0.333 0.667 0.750\nHo 0.667 0.333 0.250\nI 0.207 0.413 0.250\nI 0.587 0.793 0.250\nI 0.207 0.793 0.250\nI 0.793 0.587 0.750\nI 0.413 0.207 0.750\nI 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 392 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29178", "output": "3.40 3.40 37.31\n89 90 120\nTe 0.333 0.667 0.329\nTe 0.667 0.333 0.425\nTe 0.666 0.333 0.525\nTe 0.333 0.667 0.228\nMo 0.333 0.667 0.095\nMo 0.333 0.666 0.475\nMo 0.667 0.333 0.278\nW 0.667 0.333 0.655\nSe 0.667 0.334 0.051\nSe 0.667 0.333 0.139\nS 0.333 0.667 0.695\nS 0.333 0.666 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbC2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 261 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7691", "output": "3.78 3.78 4.17\n116 116 89\nYb 0.000 0.000 0.000\nC 0.598 0.598 0.196\nC 0.402 0.402 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.17), 181 cm-1(0.14), 332 cm-1(0.11), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8337", "output": "5.43 5.43 5.43\n55 55 55\nTi 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nF 0.368 0.111 0.761\nF 0.111 0.761 0.368\nF 0.239 0.632 0.889\nF 0.889 0.239 0.632\nF 0.632 0.889 0.239\nF 0.761 0.368 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgAsF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 332 cm-1(0.24), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31174", "output": "5.93 5.93 5.93\n60 60 60\nAg 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nF 0.213 0.787 0.213\nF 0.213 0.213 0.787\nF 0.787 0.213 0.213\nF 0.213 0.787 0.787\nF 0.787 0.787 0.213\nF 0.787 0.213 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaPN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.06), 503 cm-1(0.27), 543 cm-1(0.41), 724 cm-1(0.2), 965 cm-1(0.56), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3117", "output": "4.97 4.97 4.97\n90 119 119\nNa -0.000 0.500 0.500\nNa 0.500 0.250 0.750\nP 0.500 0.750 0.250\nP 0.000 0.000 0.000\nN 0.624 0.875 -0.001\nN 0.876 0.001 0.625\nN 0.376 0.375 0.251\nN 0.124 0.749 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMgH4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(0.21), 573 cm-1(0.66), 643 cm-1(1.0), 683 cm-1(0.35), 724 cm-1(0.24), 844 cm-1(0.12), 905 cm-1(0.23), 1095 cm-1(0.19), 1246 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51714", "output": "7.04 7.04 5.57\n90 90 32\nSr 0.849 0.849 0.753\nSr 0.151 0.151 0.253\nMg 0.585 0.585 0.709\nMg 0.415 0.415 0.209\nH 0.667 0.667 0.985\nH 0.333 0.333 0.485\nH 0.701 0.701 0.506\nH 0.299 0.299 0.006\nH 0.925 0.925 0.180\nH 0.075 0.075 0.680\nH 0.462 0.462 0.867\nH 0.538 0.538 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSO.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.42), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10178", "output": "5.68 5.68 5.68\n90 90 90\nHf 0.680 0.820 0.180\nHf 0.820 0.180 0.680\nHf 0.180 0.680 0.820\nHf 0.320 0.320 0.320\nS 0.918 0.418 0.082\nS 0.082 0.918 0.418\nS 0.418 0.082 0.918\nS 0.582 0.582 0.582\nO 0.405 0.595 0.095\nO 0.595 0.095 0.405\nO 0.905 0.905 0.905\nO 0.095 0.405 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.8), 573 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8600", "output": "3.39 3.40 5.80\n107 90 90\nNa 0.250 0.661 0.322\nNa 0.750 0.339 0.678\nH 0.250 0.957 0.914\nH 0.750 0.043 0.086\nO 0.750 0.131 0.262\nO 0.250 0.869 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0), 643 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27049", "output": "5.97 5.97 5.97\n29 29 29\nCr 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.892 0.892 0.892\nO 0.108 0.108 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7SbO6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.18), 251 cm-1(0.41), 322 cm-1(0.43), 362 cm-1(1.0), 432 cm-1(0.64), 462 cm-1(0.37), 533 cm-1(0.56), 573 cm-1(0.57), 613 cm-1(0.5), 653 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13360", "output": "5.36 5.43 5.85\n63 64 60\nLi 0.102 0.740 0.624\nLi 0.478 0.147 0.617\nLi 0.353 0.348 0.988\nLi 0.613 0.636 0.061\nLi 0.496 0.900 0.370\nLi 0.914 0.240 0.353\nLi 0.802 0.500 0.619\nSb 0.005 0.986 0.006\nO 0.091 0.364 0.791\nO 0.233 0.913 0.242\nO 0.628 0.219 0.233\nO 0.386 0.763 0.766\nO 0.784 0.100 0.741\nO 0.887 0.632 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 121 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32749", "output": "4.42 7.71 10.66\n107 90 106\nBi 0.176 0.351 0.987\nBi 0.797 0.595 0.713\nBi 0.203 0.405 0.287\nBi 0.824 0.649 0.013\nI 0.456 0.913 0.776\nI 0.544 0.087 0.224\nI 0.862 0.724 0.383\nI 0.138 0.276 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HfF6.\nThe space group number is: 128.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 211 cm-1(0.26), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14410", "output": "6.04 6.04 8.90\n90 90 90\nK 0.000 0.500 0.250\nK 0.500 0.000 0.250\nK 0.500 0.000 0.750\nK 0.000 0.500 0.750\nHf 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nF 0.500 0.500 0.726\nF 0.000 0.000 0.774\nF 0.500 0.500 0.274\nF 0.000 0.000 0.226\nF 0.155 0.707 0.000\nF 0.707 0.845 0.000\nF 0.207 0.655 0.500\nF 0.293 0.155 0.000\nF 0.655 0.793 0.500\nF 0.345 0.207 0.500\nF 0.793 0.345 0.500\nF 0.845 0.293 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2UO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(1.0), 744 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8135", "output": "4.35 4.35 6.05\n111 111 89\nLi 0.642 0.642 0.284\nLi 0.358 0.358 0.716\nU 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.185 0.185 0.369\nO 0.815 0.815 0.631\nO 0.500 0.000 -0.000"}, {"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: 171 cm-1(0.24), 241 cm-1(1.0), 402 cm-1(0.95), 482 cm-1(0.45), 673 cm-1(0.57), 714 cm-1(0.23), 764 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48577", "output": "5.40 5.40 4.95\n91 88 116\nV 0.328 0.328 0.250\nV 0.638 0.638 0.750\nO 0.318 0.506 0.955\nO 0.506 0.318 0.545\nF 0.257 0.005 0.115\nF 0.493 0.724 0.431\nF 0.724 0.986 0.838\nF 0.724 0.493 0.069\nF 0.986 0.724 0.662\nF 0.005 0.257 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.12), 724 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8238", "output": "5.52 5.52 5.52\n57 57 57\nCr 0.000 0.000 0.000\nF 0.313 0.122 0.784\nF 0.122 0.784 0.313\nF 0.216 0.687 0.878\nF 0.878 0.216 0.687\nF 0.687 0.878 0.216\nF 0.784 0.313 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3AsSe3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.5), 121 cm-1(0.51), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2619", "output": "6.27 6.27 6.27\n106 106 106\nTl 0.158 0.546 0.158\nTl 0.546 0.158 0.158\nTl 0.158 0.158 0.546\nAs 0.694 0.694 0.694\nSe 0.096 0.718 0.718\nSe 0.718 0.718 0.096\nSe 0.718 0.096 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeH2O4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.46), 251 cm-1(0.22), 432 cm-1(0.19), 462 cm-1(0.29), 613 cm-1(0.26), 673 cm-1(1.0), 693 cm-1(0.83), 1065 cm-1(0.33), 1106 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29802", "output": "5.80 4.92 5.28\n90 113 90\nTe 0.999 0.501 0.523\nTe 0.999 0.999 0.023\nH 0.389 0.298 0.516\nH 0.605 0.762 0.742\nH 0.605 0.738 0.242\nH 0.389 0.202 0.016\nO 0.339 0.358 0.667\nO 0.662 0.857 0.923\nO 0.662 0.643 0.423\nO 0.339 0.142 0.167\nO 0.880 0.188 0.671\nO 0.115 0.683 0.880\nO 0.115 0.817 0.380\nO 0.880 0.312 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSe2Br.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.18), 101 cm-1(0.54), 161 cm-1(0.47), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5686", "output": "7.94 4.89 11.92\n90 116 90\nCu 0.684 0.330 0.747\nCu 0.316 0.830 0.753\nCu 0.316 0.670 0.253\nCu 0.684 0.170 0.247\nSe 0.201 0.004 0.348\nSe 0.799 0.504 0.152\nSe 0.799 -0.004 0.652\nSe 0.201 0.496 0.848\nSe 0.076 0.168 0.657\nSe 0.924 0.668 0.843\nSe 0.924 0.832 0.343\nSe 0.076 0.332 0.157\nBr 0.603 0.421 0.394\nBr 0.397 0.921 0.106\nBr 0.397 0.579 0.606\nBr 0.603 0.079 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 472 cm-1(0.95), 603 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8065", "output": "4.47 4.47 2.92\n90 90 90\nGe 0.500 0.500 0.500\nGe 0.000 0.000 0.000\nO 0.694 0.694 0.000\nO 0.194 0.806 0.500\nO 0.306 0.306 0.000\nO 0.806 0.194 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 653 cm-1(0.61), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80722", "output": "3.20 3.20 5.19\n90 90 120\nAg 0.667 0.333 0.499\nAg 0.333 0.667 0.999\nH 0.667 0.333 0.876\nH 0.333 0.667 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3P2S8.\nThe space group number is: 118.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 221 cm-1(0.55), 271 cm-1(0.21), 312 cm-1(0.47), 442 cm-1(1.0), 503 cm-1(0.86), 573 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59103", "output": "7.80 7.80 9.21\n90 90 90\nZn 0.000 0.500 0.484\nZn 0.500 0.000 0.516\nZn 0.000 0.500 0.016\nZn 0.500 0.000 0.984\nZn 0.500 0.500 0.000\nZn 0.000 0.000 0.500\nP 0.244 0.256 0.250\nP 0.256 0.756 0.750\nP 0.756 0.744 0.250\nP 0.744 0.244 0.750\nS 0.234 0.970 0.875\nS 0.530 0.266 0.625\nS 0.470 0.734 0.625\nS 0.266 0.470 0.375\nS 0.734 0.530 0.375\nS 0.030 0.234 0.125\nS 0.766 0.030 0.875\nS 0.748 0.982 0.359\nS 0.982 0.252 0.641\nS 0.018 0.748 0.641\nS 0.252 0.018 0.359\nS 0.518 0.752 0.141\nS 0.248 0.518 0.859\nS 0.482 0.248 0.141\nS 0.970 0.766 0.125\nS 0.752 0.482 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhBr3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.15), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3897", "output": "6.35 6.35 6.35\n98 98 120\nRh 0.833 0.167 -0.000\nRh 0.167 0.833 0.000\nBr 0.776 0.776 0.764\nBr 0.224 0.224 0.236\nBr 0.573 0.921 0.233\nBr 0.079 0.427 0.767\nBr 0.427 0.079 0.767\nBr 0.921 0.573 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgO2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.13), 261 cm-1(0.11), 362 cm-1(0.32), 452 cm-1(0.38), 523 cm-1(0.48), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36756", "output": "4.71 3.67 5.34\n90 99 90\nLi 0.500 0.000 0.500\nLi 0.500 0.500 -0.000\nAg 0.000 0.000 0.000\nAg 0.000 0.500 0.500\nO 0.249 0.319 0.253\nO 0.751 0.681 0.747\nO 0.249 0.181 0.753\nO 0.751 0.819 0.247"}, {"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-11300", "output": "4.95 5.53 6.90\n108 108 90\nMg 0.754 0.826 0.504\nMg 0.248 0.351 0.496\nSn 0.991 0.419 0.919\nSn 0.520 -0.005 0.058\nF 0.557 0.486 0.789\nF 0.801 0.763 0.207\nF 0.432 0.559 0.381\nF 0.478 0.069 0.396\nF 0.063 0.131 0.614\nF 0.027 0.617 0.634\nF 0.741 0.014 0.806\nF 0.911 0.256 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnC2O4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 191 cm-1(0.17), 261 cm-1(0.07), 442 cm-1(0.08), 754 cm-1(0.13), 1296 cm-1(0.24), 1568 cm-1(1.0), 1588 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32394", "output": "5.46 5.86 7.25\n75 67 62\nSn 0.865 0.750 0.250\nSn 0.135 0.250 0.750\nC 0.894 0.137 0.470\nC 0.501 0.363 0.030\nC 0.106 0.863 0.530\nC 0.499 0.637 0.970\nO 0.126 0.673 0.461\nO 0.261 0.826 0.039\nO 0.874 0.327 0.539\nO 0.739 0.174 0.961\nO 0.755 0.156 0.359\nO 0.270 0.344 0.141\nO 0.245 0.844 0.641\nO 0.730 0.656 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiAs2.\nThe space group number is: 55.\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-12186", "output": "15.01 10.24 3.71\n90 90 90\nSi 0.265 0.196 0.500\nSi 0.735 0.804 0.500\nSi 0.765 0.304 0.500\nSi 0.235 0.696 0.500\nSi 0.144 0.414 0.000\nSi 0.856 0.586 0.000\nSi 0.644 0.086 0.000\nSi 0.356 0.914 0.000\nAs 0.705 0.659 0.000\nAs 0.295 0.341 0.000\nAs 0.107 0.554 0.500\nAs 0.893 0.446 0.500\nAs 0.607 0.946 0.500\nAs 0.393 0.054 0.500\nAs 0.458 0.731 0.000\nAs 0.387 0.600 0.500\nAs 0.958 0.769 0.000\nAs 0.042 0.231 0.000\nAs 0.795 0.159 0.000\nAs 0.613 0.400 0.500\nAs 0.887 0.900 0.500\nAs 0.113 0.100 0.500\nAs 0.542 0.269 0.000\nAs 0.205 0.841 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTlF3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.29), 50 cm-1(0.31), 161 cm-1(0.9), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36876", "output": "4.48 4.48 4.48\n89 90 90\nCa 0.491 0.497 0.495\nTl 0.016 0.970 0.968\nF 0.472 -0.001 0.515\nF 0.989 0.517 0.515\nF 0.472 0.518 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2O5.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.49), 422 cm-1(0.21), 543 cm-1(0.25), 734 cm-1(1.0), 824 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26673", "output": "8.72 8.72 4.69\n90 90 90\nAs 0.598 0.598 0.500\nAs 0.216 0.216 0.500\nAs 0.784 0.784 0.000\nAs 0.716 0.284 0.750\nAs 0.902 0.098 0.250\nAs 0.402 0.402 0.000\nAs 0.284 0.716 0.250\nAs 0.098 0.902 0.750\nO 0.058 0.058 0.000\nO 0.233 0.346 0.771\nO 0.846 0.267 0.021\nO 0.523 0.254 0.821\nO 0.654 0.767 0.729\nO 0.154 0.733 0.521\nO 0.746 0.477 0.679\nO 0.023 0.246 0.429\nO 0.733 0.154 0.479\nO 0.767 0.654 0.271\nO 0.477 0.746 0.321\nO 0.558 0.442 0.250\nO 0.254 0.523 0.179\nO 0.942 0.942 0.500\nO 0.442 0.558 0.750\nO 0.346 0.233 0.229\nO 0.246 0.023 0.571\nO 0.754 0.977 0.071\nO 0.267 0.846 0.979\nO 0.977 0.754 0.929"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSI.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 90 cm-1(0.37), 191 cm-1(0.99), 231 cm-1(0.37), 271 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5269", "output": "4.20 8.62 10.44\n90 90 90\nBi 0.750 0.368 0.624\nBi 0.250 0.632 0.376\nBi 0.750 0.868 0.876\nBi 0.250 0.132 0.124\nS 0.250 0.339 0.451\nS 0.750 0.161 0.951\nS 0.250 0.839 0.049\nS 0.750 0.661 0.549\nI 0.750 0.490 0.171\nI 0.250 0.010 0.671\nI 0.750 0.990 0.329\nI 0.250 0.510 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.58), 231 cm-1(1.0), 312 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23865", "output": "4.13 4.13 6.98\n90 90 90\nSr 0.500 0.000 0.797\nSr 0.000 0.500 0.203\nCl 0.000 0.500 0.644\nCl 0.500 0.000 0.356\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr5AgSe8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.41), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13289", "output": "7.77 7.77 7.77\n109 109 108\nPr 0.114 0.745 0.872\nPr 0.255 0.627 0.369\nPr 0.373 0.242 0.628\nPr 0.758 0.886 0.131\nPr 0.625 0.375 0.250\nAg 0.875 0.125 0.750\nSe 0.990 0.851 0.501\nSe 0.149 0.150 0.138\nSe 0.369 0.516 0.008\nSe 0.639 0.631 0.647\nSe 0.484 0.992 0.853\nSe 0.511 0.010 0.362\nSe 0.850 0.489 0.999\nSe 0.008 0.361 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3PO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.17), 543 cm-1(0.19), 945 cm-1(0.66), 975 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53385", "output": "5.46 5.90 6.84\n90 90 89\nNa 0.506 0.931 0.255\nNa 0.509 0.401 -0.001\nNa 0.006 0.575 0.243\nNa 0.006 0.575 0.755\nNa 0.506 0.931 0.743\nNa 0.009 0.105 0.499\nP -0.001 0.071 0.999\nP 0.499 0.434 0.499\nO 0.589 0.184 0.499\nO 0.714 0.066 0.999\nO 0.594 0.558 0.686\nO 0.594 0.558 0.312\nO 0.089 0.322 0.999\nO 0.094 0.948 0.186\nO 0.094 0.948 0.812\nO 0.214 0.440 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe8.\nThe space group number is: 156.\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-28811", "output": "3.33 3.33 35.17\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.705\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhCl3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3855", "output": "6.01 6.01 5.98\n99 99 120\nRh 0.167 0.833 0.000\nRh 0.833 0.167 -0.000\nCl 0.922 0.573 0.232\nCl 0.427 0.078 0.768\nCl 0.776 0.776 0.766\nCl 0.224 0.224 0.234\nCl 0.573 0.922 0.232\nCl 0.078 0.427 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 452 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28733", "output": "3.19 3.19 24.95\n90 90 120\nMo 0.667 0.333 0.249\nMo 0.667 0.333 0.749\nMo 0.333 0.667 -0.001\nMo 0.333 0.667 0.499\nS 0.333 0.667 0.312\nS 0.333 0.667 0.812\nS 0.667 0.333 0.062\nS 0.667 0.333 0.562\nS 0.333 0.667 0.186\nS 0.333 0.667 0.686\nS 0.667 0.333 -0.064\nS 0.667 0.333 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaOsSe2.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.88), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51142", "output": "4.70 4.70 4.70\n60 60 60\nNa 0.500 0.500 0.500\nOs 0.750 0.750 0.750\nSe 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: SrS.\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-1276", "output": "4.26 4.26 4.26\n60 60 60\nSr 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: FePb2C6N6.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 171 cm-1(0.22), 191 cm-1(0.52), 462 cm-1(0.28), 613 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13894", "output": "7.15 7.15 5.44\n90 90 120\nFe 0.000 0.000 0.000\nPb 0.667 0.333 0.597\nPb 0.333 0.667 0.403\nC 0.240 0.056 0.192\nC 0.815 0.760 0.192\nC 0.944 0.185 0.192\nC 0.056 0.815 0.808\nC 0.760 0.944 0.808\nC 0.185 0.240 0.808\nN 0.690 0.605 0.303\nN 0.395 0.084 0.303\nN 0.916 0.310 0.303\nN 0.310 0.395 0.697\nN 0.084 0.690 0.697\nN 0.605 0.916 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.2), 131 cm-1(0.13), 181 cm-1(0.24), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63", "output": "6.37 3.52 14.11\n90 92 90\nTe 0.584 0.750 0.103\nTe 0.416 0.250 0.897\nTe 0.091 0.250 0.147\nTe 0.909 0.750 0.853\nTe 0.566 0.250 0.353\nTe 0.434 0.750 0.647\nTe 0.063 0.750 0.397\nTe 0.937 0.250 0.603\nMo 0.180 0.750 0.007\nMo 0.820 0.250 0.993\nMo 0.321 0.250 0.507\nMo 0.679 0.750 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgBr2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.59), 70 cm-1(1.0), 231 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3648", "output": "4.15 4.15 12.47\n90 90 114\nHg 0.661 0.339 0.500\nHg 0.339 0.661 0.000\nBr 0.607 0.393 0.134\nBr 0.393 0.607 0.634\nBr 0.071 0.929 0.865\nBr 0.929 0.071 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2O5.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.34), 302 cm-1(0.24), 352 cm-1(0.31), 482 cm-1(0.71), 683 cm-1(1.0), 794 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7819", "output": "3.87 4.03 6.83\n90 106 90\nNb 0.146 0.065 0.293\nNb 0.854 0.935 0.707\nO 0.149 0.515 0.297\nO 0.851 0.485 0.703\nO 0.000 0.000 0.000\nO 0.315 0.996 0.629\nO 0.685 0.004 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.27), 332 cm-1(0.24), 472 cm-1(0.39), 955 cm-1(0.91), 975 cm-1(1.0), 1025 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40683", "output": "5.26 5.26 13.22\n90 90 120\nLi 0.000 0.000 0.833\nLi 0.000 0.000 0.500\nLi 0.000 0.000 0.167\nMn 0.500 0.500 0.333\nMn -0.000 0.500 0.667\nMn 0.500 -0.000 0.000\nP 0.500 0.500 0.833\nP -0.000 0.500 0.167\nP 0.500 -0.000 0.500\nO 0.181 0.404 0.232\nO 0.222 0.404 0.768\nO 0.181 0.778 0.101\nO 0.222 0.819 0.566\nO 0.819 0.222 0.101\nO 0.404 0.181 0.434\nO 0.819 0.596 0.232\nO 0.778 0.596 0.768\nO 0.596 0.778 0.899\nO 0.404 0.222 0.899\nO 0.778 0.181 0.566\nO 0.596 0.819 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4V3OF11.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 201 cm-1(0.17), 241 cm-1(0.26), 302 cm-1(0.24), 322 cm-1(0.29), 352 cm-1(1.0), 432 cm-1(0.64), 503 cm-1(0.3), 613 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46914", "output": "5.54 6.08 6.30\n102 101 98\nLi 0.857 0.664 0.451\nLi 0.615 0.145 0.361\nLi 0.383 0.872 0.644\nLi 0.137 0.330 0.541\nV 0.300 0.618 0.138\nV 0.991 0.975 0.999\nV 0.696 0.400 0.869\nO 0.941 0.673 0.021\nF 0.431 0.601 0.849\nF 0.669 0.052 0.871\nF 0.166 0.577 0.398\nF 0.417 0.204 0.599\nF 0.571 0.411 0.158\nF 0.832 0.416 0.602\nF 0.340 0.954 0.130\nF 0.059 0.898 0.704\nF 0.934 0.105 0.288\nF 0.575 0.800 0.404\nF 0.088 0.306 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.16), 362 cm-1(0.42), 392 cm-1(0.3), 513 cm-1(1.0), 643 cm-1(0.28), 724 cm-1(0.16), 794 cm-1(0.49), 884 cm-1(0.35), 905 cm-1(0.29), 1015 cm-1(0.39), 1045 cm-1(0.32), 1126 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29385", "output": "4.91 5.10 5.16\n104 98 117\nAl 0.848 0.689 0.001\nAl 0.171 0.331 -0.001\nH 0.519 0.889 0.221\nH 0.294 0.182 0.425\nH 0.080 0.551 0.608\nH 0.748 0.322 0.240\nH 0.473 0.108 0.772\nH 0.720 0.842 0.587\nO 0.440 0.286 0.784\nO 0.956 0.480 0.230\nO 0.067 0.547 0.796\nO 0.237 0.099 0.216\nO 0.578 0.730 0.226\nO 0.794 0.926 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHoF4.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.66), 251 cm-1(1.0), 312 cm-1(0.15), 362 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53618", "output": "7.65 10.09 6.58\n29 54 40\nNa 1.000 0.000 1.000\nNa 0.750 0.500 0.000\nHo 0.500 1.000 0.000\nHo 0.250 0.500 1.000\nF 0.375 0.482 0.268\nF 0.143 0.482 0.768\nF 0.143 0.982 0.268\nF 0.875 0.518 0.232\nF 0.607 0.518 0.732\nF 0.607 0.018 0.232\nF 0.375 0.018 0.732\nF 0.875 0.982 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H12C5N2O.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.59), 131 cm-1(0.88), 462 cm-1(0.09), 593 cm-1(0.2), 925 cm-1(0.94), 1236 cm-1(0.56), 1407 cm-1(0.12), 1497 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32419", "output": "5.40 6.76 8.62\n90 90 90\nH 0.785 0.322 0.044\nH 0.443 0.689 0.432\nH 0.215 0.178 0.544\nH 0.233 0.633 0.072\nH 0.215 0.822 0.544\nH 0.557 0.811 0.932\nH 0.755 0.866 0.288\nH 0.755 0.134 0.288\nH 0.233 0.367 0.072\nH 0.797 0.323 0.834\nH 0.797 0.677 0.834\nH 0.557 0.189 0.932\nH 0.443 0.311 0.432\nH 0.513 0.000 0.190\nH 0.767 0.867 0.572\nH 0.531 0.000 0.678\nH 0.245 0.634 0.788\nH 0.245 0.366 0.788\nH 0.487 0.500 0.690\nH 0.203 0.823 0.334\nH 0.469 0.500 0.178\nH 0.785 0.678 0.044\nH 0.203 0.177 0.334\nH 0.767 0.133 0.572\nC 0.360 0.500 0.789\nC 0.640 0.000 0.289\nC 0.677 0.319 0.937\nC 0.323 0.181 0.437\nC 0.349 0.500 0.075\nC 0.875 0.500 0.439\nC 0.651 0.000 0.575\nC 0.677 0.681 0.937\nC 0.323 0.819 0.437\nC 0.125 0.000 0.939\nN 0.485 0.000 0.434\nN 0.142 0.000 0.801\nN 0.858 0.500 0.301\nN 0.515 0.500 0.934\nO 0.109 0.000 0.081\nO 0.891 0.500 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2Be2SiO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.37), 231 cm-1(0.35), 271 cm-1(0.16), 372 cm-1(0.41), 452 cm-1(0.23), 482 cm-1(0.2), 573 cm-1(0.66), 673 cm-1(0.25), 784 cm-1(0.48), 894 cm-1(0.91), 945 cm-1(1.0), 995 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21454", "output": "7.30 7.30 4.76\n90 90 90\nHo 0.841 0.659 0.492\nHo 0.341 0.841 0.508\nHo 0.659 0.159 0.508\nHo 0.159 0.341 0.492\nBe 0.138 0.638 0.958\nBe 0.638 0.862 0.042\nBe 0.862 0.362 0.958\nBe 0.362 0.138 0.042\nSi 0.500 0.500 0.000\nSi 0.000 0.000 0.000\nO 0.418 0.337 0.202\nO 0.582 0.663 0.202\nO 0.918 0.163 0.798\nO 0.837 0.918 0.202\nO 0.163 0.082 0.202\nO 0.082 0.837 0.798\nO 0.358 0.142 0.708\nO 0.500 0.000 0.183\nO 0.642 0.858 0.708\nO 0.142 0.642 0.292\nO 0.337 0.582 0.798\nO 0.858 0.358 0.292\nO 0.000 0.500 0.817\nO 0.663 0.418 0.798"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgI4.\nThe space group number is: 111.\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-22642", "output": "6.10 6.10 6.31\n90 90 90\nCu 0.000 0.500 0.500\nCu 0.500 0.000 0.500\nHg 0.000 0.000 0.000\nI 0.271 0.271 0.262\nI 0.729 0.729 0.262\nI 0.271 0.729 0.738\nI 0.729 0.271 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.42), 342 cm-1(1.0), 533 cm-1(0.27), 834 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34268", "output": "4.66 4.66 4.66\n90 90 90\nNa 0.784 0.784 0.216\nNa 0.216 0.784 0.784\nNa 0.216 0.216 0.216\nNa 0.784 0.216 0.784\nC 0.500 0.500 0.500\nO 0.680 0.680 0.680\nO 0.680 0.320 0.320\nO 0.320 0.680 0.320\nO 0.320 0.320 0.680"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 186.\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-8561", "output": "4.63 4.63 7.62\n90 90 120\nAg 0.667 0.333 0.996\nAg 0.333 0.667 0.496\nI 0.667 0.333 0.624\nI 0.333 0.667 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnSiO5.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.27), 281 cm-1(0.3), 322 cm-1(0.46), 382 cm-1(0.64), 412 cm-1(0.65), 442 cm-1(0.4), 472 cm-1(0.2), 573 cm-1(0.53), 603 cm-1(0.37), 704 cm-1(0.06), 834 cm-1(1.0), 854 cm-1(0.96), 874 cm-1(0.51), 925 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9487", "output": "5.43 5.43 7.33\n106 106 97\nTi 0.007 0.494 0.506\nTi 0.992 0.509 0.006\nZn 0.823 0.913 0.356\nZn 0.410 0.325 0.856\nSi 0.325 0.137 0.231\nSi 0.635 0.827 0.731\nO 0.273 0.322 0.086\nO 0.136 0.187 0.371\nO 0.685 0.638 0.871\nO 0.820 0.775 0.586\nO 0.324 0.738 0.584\nO 0.697 0.141 0.867\nO 0.639 0.199 0.367\nO 0.236 0.826 0.085\nO 0.070 0.396 0.732\nO 0.894 0.572 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaN3.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.89), 221 cm-1(1.0), 623 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79212", "output": "3.59 3.59 5.55\n71 71 60\nNa 0.003 0.003 0.992\nN 0.426 0.426 0.722\nN 0.503 0.503 0.492\nN 0.579 0.579 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgAuCl4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.4), 151 cm-1(0.3), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29621", "output": "4.13 6.53 11.68\n87 79 71\nAg 0.487 0.750 0.250\nAg 0.513 0.250 0.750\nAu 0.000 0.000 0.000\nAu 0.000 0.500 0.500\nCl 0.859 0.333 0.909\nCl 0.101 0.167 0.591\nCl 0.184 0.631 0.651\nCl 0.466 0.869 0.849\nCl 0.816 0.369 0.349\nCl 0.141 0.667 0.091\nCl 0.899 0.833 0.409\nCl 0.534 0.131 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSiO4.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.17), 382 cm-1(0.28), 834 cm-1(1.0), 864 cm-1(0.62), 915 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47811", "output": "5.50 5.50 11.44\n90 90 120\nLi 0.000 0.000 0.833\nLi 0.000 0.000 0.500\nLi 0.000 0.000 0.167\nFe 0.500 -0.000 0.500\nFe 0.500 0.500 0.167\nFe 0.000 0.500 0.833\nSi 0.500 -0.000 0.000\nSi 0.500 0.500 0.667\nSi 0.000 0.500 0.333\nO 0.394 0.222 0.583\nO 0.394 0.172 0.084\nO 0.778 0.606 0.750\nO 0.828 0.606 0.250\nO 0.172 0.394 0.250\nO 0.222 0.828 0.916\nO 0.606 0.828 0.084\nO 0.606 0.778 0.583\nO 0.778 0.172 0.916\nO 0.172 0.778 0.417\nO 0.222 0.394 0.750\nO 0.828 0.222 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe2S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.68), 332 cm-1(0.23), 422 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28568", "output": "3.36 3.36 20.13\n85 90 119\nTe 0.587 0.173 0.588\nTe 0.523 0.045 0.779\nMo 0.441 0.883 0.021\nMo 0.671 0.341 0.336\nW 0.221 0.443 0.684\nSe 0.309 0.619 0.419\nSe 0.365 0.730 0.253\nS 0.800 0.600 0.945\nS 0.749 0.499 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuC2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.1), 80 cm-1(0.36), 322 cm-1(1.0), 603 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7652", "output": "4.45 4.45 5.21\n90 90 90\nRb 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nC 0.000 0.000 0.619\nC 0.000 0.000 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VF6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 281 cm-1(0.16), 342 cm-1(0.17), 422 cm-1(0.95), 442 cm-1(1.0), 492 cm-1(0.5), 523 cm-1(0.69), 583 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45784", "output": "5.15 8.86 5.71\n90 120 90\nLi 0.486 0.168 0.921\nLi 0.952 0.338 0.827\nLi 0.825 0.668 0.598\nLi 0.175 0.168 0.402\nLi 0.514 0.668 0.079\nLi 0.048 0.838 0.173\nV 0.760 0.997 0.533\nV 0.240 0.497 0.467\nF 0.780 0.828 0.309\nF 0.204 0.340 0.211\nF 0.321 -0.004 0.311\nF 0.290 0.663 0.260\nF 0.220 0.328 0.691\nF 0.679 0.496 0.689\nF 0.236 0.640 0.726\nF 0.710 0.163 0.740\nF 0.810 0.524 0.271\nF 0.796 0.840 0.789\nF 0.190 0.024 0.729\nF 0.764 0.140 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2PCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.41), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2032", "output": "7.99 7.99 7.99\n33 33 33\nBa 0.758 0.758 0.758\nBa 0.242 0.242 0.242\nP 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28779", "output": "3.38 3.38 36.06\n90 90 120\nTe 0.667 0.333 0.417\nTe 0.667 0.333 0.521\nMo 0.333 0.667 0.096\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.277\nW 0.667 0.333 0.661\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.707\nSe 0.667 0.333 0.050\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: KYSiS4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.28), 181 cm-1(0.98), 221 cm-1(0.29), 271 cm-1(0.46), 482 cm-1(1.0), 543 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40422", "output": "6.40 6.59 8.51\n90 107 90\nK 0.731 0.979 0.935\nK 0.269 0.479 0.065\nY 0.230 0.498 0.551\nY 0.770 0.998 0.449\nSi 0.782 0.462 0.679\nSi 0.218 0.962 0.321\nS 0.585 0.463 0.837\nS 0.024 0.227 0.725\nS 0.982 0.729 0.707\nS 0.421 0.909 0.569\nS 0.579 0.409 0.431\nS 0.018 0.229 0.293\nS 0.976 0.727 0.275\nS 0.415 0.963 0.163"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVP3O9.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.13), 362 cm-1(0.1), 422 cm-1(0.18), 513 cm-1(0.29), 724 cm-1(0.09), 844 cm-1(0.75), 975 cm-1(0.46), 1025 cm-1(0.21), 1176 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48182", "output": "6.31 6.31 6.31\n107 107 107\nLi 0.371 0.371 0.371\nV 0.995 0.995 0.995\nP 0.038 0.912 0.486\nP 0.912 0.486 0.038\nP 0.486 0.038 0.912\nO 0.270 0.873 0.639\nO 0.088 0.382 0.132\nO 0.634 0.900 0.964\nO 0.900 0.964 0.634\nO 0.132 0.088 0.382\nO 0.873 0.639 0.270\nO 0.382 0.132 0.088\nO 0.964 0.634 0.900\nO 0.639 0.270 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.59), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8728", "output": "4.40 4.40 4.40\n60 60 60\nTi 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 231 cm-1(0.76), 271 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49368", "output": "9.74 9.74 6.23\n90 90 120\nY 0.848 0.640 0.126\nY 0.208 0.848 0.626\nY 0.792 0.152 0.126\nY 0.152 0.360 0.626\nY 0.640 0.792 0.626\nY 0.360 0.208 0.126\nCu 0.000 0.000 0.011\nCu 0.000 0.000 0.511\nSn 0.667 0.333 0.689\nSn 0.333 0.667 0.189\nS 0.884 0.737 0.547\nS 0.147 0.884 0.047\nS 0.116 0.263 0.047\nS 0.853 0.116 0.547\nS 0.081 0.561 0.372\nS 0.561 0.480 0.872\nS 0.667 0.333 0.304\nS 0.480 0.919 0.372\nS 0.439 0.520 0.372\nS 0.919 0.439 0.872\nS 0.263 0.147 0.547\nS 0.333 0.667 0.804\nS 0.520 0.081 0.872\nS 0.737 0.853 0.047"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSO4.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.25), 261 cm-1(0.19), 633 cm-1(0.06), 1045 cm-1(1.0), 1075 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57712", "output": "6.98 6.98 6.32\n90 90 119\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.833\nCa 0.000 0.500 0.167\nS 0.500 0.000 0.000\nS 0.500 0.500 0.333\nS 0.000 0.500 0.667\nO 0.690 0.136 0.141\nO 0.310 0.864 0.141\nO 0.553 0.690 0.474\nO 0.864 0.553 0.808\nO 0.310 0.447 0.192\nO 0.447 0.136 0.859\nO 0.553 0.864 0.859\nO 0.447 0.310 0.474\nO 0.864 0.310 0.526\nO 0.690 0.553 0.192\nO 0.136 0.447 0.808\nO 0.136 0.690 0.526"}, {"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-22582", "output": "9.70 9.70 9.70\n22 22 22\nZn 1.000 1.000 1.000\nZn 0.222 0.222 0.222\nZn 0.445 0.445 0.445\nS 0.083 0.083 0.083\nS 0.528 0.528 0.528\nS 0.305 0.305 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4I2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.13), 141 cm-1(0.28), 251 cm-1(1.0), 281 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22713", "output": "9.45 9.45 9.45\n147 147 46\nK 0.500 0.000 0.500\nK 0.148 0.148 -0.000\nK 0.852 0.852 -0.000\nK -0.000 0.500 0.500\nI 0.353 0.353 0.000\nI 0.647 0.647 -0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiO3.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.12), 231 cm-1(0.59), 402 cm-1(1.0), 704 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4426", "output": "5.08 5.08 3.61\n90 90 90\nCa 0.500 0.000 0.500\nCa 0.000 0.500 0.500\nSi 0.000 0.000 0.000\nSi 0.500 0.500 0.000\nO 0.766 0.266 0.000\nO 0.266 0.234 0.000\nO 0.734 0.766 0.000\nO 0.234 0.734 0.000\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: KSnSb.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.48), 121 cm-1(1.0), 151 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2238", "output": "4.44 4.44 12.93\n90 90 120\nK 0.667 0.333 0.001\nK 0.333 0.667 0.501\nSn 0.000 0.000 0.701\nSn 0.000 0.000 0.201\nSb 0.667 0.333 0.313\nSb 0.333 0.667 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrF2.\nThe space group number is: 225.\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-78811", "output": "4.11 4.11 4.11\n60 60 60\nSr 0.000 0.000 0.000\nF 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: NbSe2.\nThe space group number is: 160.\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-4540", "output": "6.75 6.75 6.75\n29 29 29\nNb 0.332 0.332 0.332\nSe 0.579 0.579 0.579\nSe 0.753 0.753 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3MoNO3.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.26), 342 cm-1(0.24), 693 cm-1(1.0), 724 cm-1(0.98), 935 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11775", "output": "5.59 6.23 7.31\n90 90 90\nNa 0.515 0.831 0.000\nNa 0.512 0.329 0.744\nNa 0.512 0.329 0.256\nNa 0.012 0.671 0.244\nNa 0.015 0.169 0.500\nNa 0.012 0.671 0.756\nMo 0.503 0.828 0.500\nMo 0.003 0.172 0.000\nN 0.693 0.175 0.000\nN 0.193 0.825 0.500\nO 0.602 0.687 0.291\nO 0.102 0.313 0.209\nO 0.102 0.313 0.791\nO 0.602 0.687 0.709\nO 0.101 0.889 0.000\nO 0.601 0.111 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BaCdSb2.\nThe space group number is: 26.\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-40432", "output": "5.06 8.56 9.90\n90 90 90\nK 0.500 0.977 0.424\nK 0.000 0.652 0.338\nK 0.500 0.477 0.576\nK 0.000 0.152 0.662\nBa 0.000 0.004 0.051\nBa 0.000 0.504 0.949\nCd 0.500 0.847 0.821\nCd 0.500 0.347 0.179\nSb 0.000 0.759 0.676\nSb 0.500 0.716 0.115\nSb 0.000 0.259 0.324\nSb 0.500 0.216 0.885"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.12), 322 cm-1(1.0), 593 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8116", "output": "6.08 6.08 6.08\n33 33 33\nY 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: Na2HF4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.06), 1568 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31179", "output": "4.70 3.52 6.04\n90 111 90\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nH 0.500 0.500 -0.000\nF 0.851 0.000 0.582\nF 0.334 0.500 0.098\nF 0.666 0.500 0.902\nF 0.149 0.000 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.35), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36584", "output": "4.02 4.02 4.02\n90 90 90\nMg 0.000 0.000 0.000\nSn 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: Fe2OF3.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.17), 251 cm-1(0.71), 281 cm-1(1.0), 312 cm-1(0.72), 422 cm-1(0.54), 553 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47963", "output": "3.10 4.77 9.57\n90 90 90\nFe 0.000 0.033 0.136\nFe 0.000 0.974 0.633\nFe 0.500 0.533 0.864\nFe 0.500 0.474 0.367\nO 0.500 0.201 0.223\nO 0.000 0.701 0.777\nF 0.500 0.204 0.720\nF 0.000 0.296 0.966\nF 0.000 0.292 0.484\nF 0.000 0.704 0.280\nF 0.500 0.792 0.516\nF 0.500 0.796 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWSe.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.18), 191 cm-1(0.26), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29022", "output": "3.50 3.50 36.99\n90 90 120\nTe 0.333 0.667 0.710\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.416\nTe 0.667 0.333 0.146\nTe 0.667 0.333 0.515\nTe 0.333 0.667 0.610\nMo 0.333 0.667 0.096\nMo 0.667 0.333 0.660\nW 0.333 0.667 0.465\nW 0.667 0.333 0.281\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCl.\nThe space group number is: 63.\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-54865", "output": "4.19 4.83 6.37\n90 109 90\nTl 0.614 0.250 0.228\nTl 0.386 0.750 0.772\nCl 0.135 0.750 0.271\nCl 0.865 0.250 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79800", "output": "8.08 8.08 8.08\n30 30 30\nNd 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.738 0.738 0.738\nSe 0.262 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2AgAs.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.4), 131 cm-1(0.46), 171 cm-1(1.0), 231 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63733", "output": "5.73 5.73 5.65\n90 90 100\nNa 0.969 0.326 0.750\nNa 0.031 0.674 0.250\nNa 0.326 0.969 0.750\nNa 0.674 0.031 0.250\nAg 0.500 0.500 0.000\nAg 0.500 0.500 0.500\nAs 0.791 0.791 0.750\nAs 0.209 0.209 0.250"}, {"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-78529", "output": "4.58 4.58 4.58\n60 60 60\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: BI3.\nThe space group number is: 176.\nThe infrared (IR) spectrum shows main peaks at: 663 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3630", "output": "6.99 6.99 7.21\n90 90 120\nB 0.333 0.667 0.750\nB 0.667 0.333 0.250\nI 0.038 0.683 0.750\nI 0.683 0.646 0.250\nI 0.354 0.038 0.250\nI 0.646 0.962 0.750\nI 0.317 0.354 0.750\nI 0.962 0.317 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThTe3.\nThe space group number is: 11.\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-28449", "output": "4.42 6.24 10.54\n97 90 90\nTh 0.750 0.715 0.840\nTh 0.250 0.285 0.160\nTe 0.750 0.558 0.331\nTe 0.250 0.442 0.669\nTe 0.750 0.235 0.936\nTe 0.250 0.765 0.064\nTe 0.750 0.110 0.344\nTe 0.250 0.890 0.656"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi4O3F7.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.87), 151 cm-1(0.72), 191 cm-1(1.0), 241 cm-1(0.9), 352 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50837", "output": "5.76 3.93 8.36\n90 90 90\nBi 0.771 0.500 0.119\nBi 0.769 0.500 0.628\nBi 0.257 0.000 0.379\nBi 0.199 0.000 0.877\nO 0.946 0.500 0.875\nO 0.030 0.000 0.121\nO 0.029 0.000 0.630\nF 0.976 0.500 0.375\nF 0.375 0.500 0.230\nF 0.362 0.500 0.542\nF 0.416 0.500 0.886\nF 0.559 0.000 0.052\nF 0.655 0.000 0.393\nF 0.569 0.000 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTeCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.48), 141 cm-1(1.0), 201 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35038", "output": "4.50 4.50 8.27\n90 90 90\nPr 0.500 0.000 0.761\nPr 0.000 0.500 0.239\nTe 0.500 0.000 0.364\nTe 0.000 0.500 0.636\nCl 0.500 0.500 0.000\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 291 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78494", "output": "3.99 3.36 3.33\n90 66 114\nCa 0.000 0.000 0.000\nO 0.226 0.613 0.444\nO 0.774 0.387 0.556"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.47), 302 cm-1(0.73), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46152", "output": "3.39 3.39 6.22\n74 90 60\nV 0.760 0.480 0.280\nV 0.240 0.520 0.720\nO 0.875 0.250 0.625\nO 0.125 0.750 0.375\nF 0.627 0.746 0.881\nF 0.373 0.254 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBiPt.\nThe space group number is: 216.\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-18635", "output": "4.75 4.75 4.75\n60 60 60\nHo 0.500 0.500 0.500\nBi 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: US3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.74), 191 cm-1(1.0), 211 cm-1(0.91), 251 cm-1(0.23), 482 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4222", "output": "5.39 3.90 9.00\n90 97 90\nU 0.719 0.250 0.852\nU 0.281 0.750 0.148\nS 0.133 0.250 0.338\nS 0.867 0.750 0.662\nS 0.482 0.750 0.669\nS 0.518 0.250 0.331\nS 0.765 0.750 0.069\nS 0.235 0.250 0.931"}, {"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-34197", "output": "4.42 4.42 4.02\n107 107 81\nK 0.009 0.009 0.042\nN 0.490 0.490 0.448\nO 0.399 0.770 0.602\nO 0.770 0.399 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 583 cm-1(0.71), 874 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8641", "output": "3.33 3.33 4.65\n90 90 120\nMn 0.000 0.000 0.000\nH 0.667 0.333 0.443\nH 0.333 0.667 0.557\nO 0.333 0.667 0.768\nO 0.667 0.333 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.73), 271 cm-1(1.0), 342 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28731", "output": "3.35 3.35 36.06\n89 90 120\nTe 0.667 0.333 0.415\nTe 0.667 0.333 0.521\nMo 0.333 0.667 0.099\nMo 0.667 0.333 0.275\nMo 0.667 0.333 0.661\nW 0.333 0.667 0.468\nSe 0.333 0.667 0.321\nSe 0.333 0.667 0.707\nSe 0.333 0.667 0.229\nSe 0.333 0.667 0.615\nS 0.667 0.333 0.057\nS 0.667 0.333 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgHgAsS3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.28), 171 cm-1(0.51), 221 cm-1(0.58), 251 cm-1(0.79), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9772", "output": "6.62 6.62 7.85\n102 102 118\nAg 0.016 0.992 0.253\nAg 0.992 0.016 0.753\nHg 0.659 0.308 0.228\nHg 0.308 0.659 0.728\nAs 0.324 0.624 0.209\nAs 0.624 0.324 0.709\nS 0.972 0.227 0.052\nS 0.227 0.972 0.552\nS 0.816 0.234 0.513\nS 0.566 0.580 0.577\nS 0.580 0.566 0.077\nS 0.234 0.816 0.013"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Ca3AlAs4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.28), 151 cm-1(1.0), 241 cm-1(0.32), 291 cm-1(0.23), 352 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49235", "output": "9.41 9.41 7.18\n90 90 120\nNa 0.136 0.864 0.828\nNa 0.864 0.727 0.328\nNa 0.273 0.136 0.328\nNa 0.727 0.864 0.828\nNa 0.136 0.273 0.828\nNa 0.864 0.136 0.328\nCa 0.475 0.950 0.500\nCa 0.475 0.525 0.500\nCa 0.525 0.475 1.000\nCa 0.950 0.475 1.000\nCa 0.050 0.525 0.500\nCa 0.525 0.050 1.000\nAl 0.333 0.667 0.121\nAl 0.667 0.333 0.621\nAs 0.333 0.667 0.770\nAs 0.190 0.810 0.229\nAs 0.810 0.621 0.729\nAs 0.379 0.190 0.729\nAs 0.621 0.810 0.229\nAs 0.190 0.379 0.229\nAs 0.810 0.190 0.729\nAs 0.667 0.333 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KVF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 181 cm-1(0.19), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25743", "output": "4.14 4.14 4.14\n90 90 90\nK 0.000 0.000 0.000\nV 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW2S2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.11), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28575", "output": "3.44 3.44 21.15\n90 90 119\nTe 0.667 0.333 0.946\nTe 0.667 0.333 0.571\nTe 0.667 0.333 0.123\nTe 0.667 0.333 0.748\nMo 0.667 0.333 0.347\nW 0.333 0.667 0.034\nW 0.333 0.667 0.660\nS 0.333 0.667 0.417\nS 0.333 0.667 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 191 cm-1(1.0), 322 cm-1(0.18), 402 cm-1(0.32), 472 cm-1(0.1), 543 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30507", "output": "3.60 6.63 6.68\n114 90 90\nAg 0.750 0.976 0.317\nAg 0.250 0.024 0.683\nBi 0.250 0.441 0.238\nBi 0.750 0.559 0.762\nO 0.750 0.633 0.191\nO 0.250 0.367 0.809\nO 0.250 0.685 0.587\nO 0.750 0.315 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmF3.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 482 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41388", "output": "4.06 4.06 4.06\n127 127 77\nTm 0.000 0.000 0.000\nF 0.750 0.250 0.500\nF 0.250 0.750 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrC2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 241 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8012", "output": "4.09 4.09 4.46\n117 117 90\nSr 0.000 0.000 0.000\nC 0.408 0.408 0.815\nC 0.592 0.592 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCdO3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.49), 131 cm-1(0.21), 191 cm-1(1.0), 322 cm-1(0.13), 482 cm-1(0.21), 513 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55541", "output": "5.37 5.48 7.68\n90 90 90\nTi 0.755 0.663 0.251\nTi 0.245 0.163 0.749\nTi 0.245 0.163 0.251\nTi 0.755 0.663 0.749\nCd 0.262 0.693 0.500\nCd 0.738 0.193 0.500\nCd 0.753 0.114 0.000\nCd 0.247 0.614 0.000\nO 0.842 0.614 0.500\nO 0.158 0.114 0.500\nO 0.448 0.440 0.298\nO 0.552 0.940 0.702\nO 0.552 0.940 0.298\nO 0.950 0.345 0.203\nO 0.050 0.845 0.203\nO 0.950 0.345 0.797\nO 0.339 0.173 0.000\nO 0.050 0.845 0.797\nO 0.448 0.440 0.702\nO 0.661 0.673 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.18), 352 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28754", "output": "3.32 3.32 37.57\n89 90 119\nTe 0.333 0.667 0.709\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.469\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.514\nS 0.333 0.667 0.322\nS 0.667 0.333 0.053\nS 0.667 0.333 0.135\nS 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiF.\nThe space group number is: 225.\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-1130", "output": "2.84 2.84 2.84\n60 60 60\nLi 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBr.\nThe space group number is: 225.\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-1993", "output": "4.64 4.64 4.64\n60 59 60\nK 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: LiSiBO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.06), 412 cm-1(0.13), 503 cm-1(0.16), 583 cm-1(0.18), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58413", "output": "4.41 4.41 4.64\n118 118 90\nLi 0.500 0.500 -0.000\nSi 0.000 0.000 0.000\nB 0.250 0.750 0.500\nO 0.145 0.714 0.744\nO 0.599 0.030 0.744\nO 0.970 0.855 0.256\nO 0.286 0.401 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2HgSI2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.7), 101 cm-1(0.78), 231 cm-1(0.2), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25823", "output": "7.23 7.57 7.88\n118 90 90\nAg 0.772 0.179 0.673\nAg 0.772 0.506 0.327\nAg 0.272 0.494 0.673\nAg 0.272 0.821 0.327\nHg 0.406 0.026 0.000\nHg 0.906 0.974 -0.000\nS 0.679 0.209 0.000\nS 0.179 0.791 -0.000\nI 0.173 0.139 0.690\nI 0.173 0.449 0.310\nI 0.673 0.861 0.310\nI 0.673 0.551 0.690"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnSiO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.21), 302 cm-1(0.11), 452 cm-1(0.54), 492 cm-1(0.24), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49137", "output": "4.47 5.26 4.47\n64 90 115\nLi 0.250 0.500 0.250\nLi 0.750 0.500 0.750\nMn 0.000 0.000 0.000\nSi 0.500 0.000 0.500\nO 0.402 0.230 0.172\nO 0.828 0.230 0.598\nO 0.598 0.770 0.402\nO 0.172 0.770 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.13), 171 cm-1(1.0), 211 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79614", "output": "3.96 3.96 7.83\n75 75 60\nTm 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.268 0.268 0.196\nS 0.732 0.732 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBBr2.\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-51286", "output": "5.08 5.08 5.08\n60 60 60\nLi 0.250 0.250 0.250\nB 0.500 0.500 0.500\nBr 0.000 0.000 0.000\nBr 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiH3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3696", "output": "4.01 4.01 4.01\n90 90 90\nBa 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nH 0.000 0.500 0.000\nH 0.000 0.000 0.500\nH 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlMo4S8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 422 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57742", "output": "6.93 6.93 6.93\n60 60 60\nAl 0.000 0.000 0.000\nMo 0.398 0.807 0.398\nMo 0.807 0.398 0.398\nMo 0.398 0.398 0.807\nMo 0.398 0.398 0.398\nS 0.134 0.597 0.134\nS 0.597 0.134 0.134\nS 0.134 0.134 0.597\nS 0.634 0.634 0.634\nS 0.634 0.634 0.098\nS 0.098 0.634 0.634\nS 0.634 0.098 0.634\nS 0.134 0.134 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2Se4.\nThe space group number is: 187.\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-28455", "output": "3.40 3.40 29.64\n90 90 120\nTe 0.333 0.666 0.410\nTe 0.333 0.666 0.284\nMo 0.666 0.333 0.347\nW 0.333 0.667 0.113\nW 0.333 0.667 0.581\nSe 0.667 0.334 0.058\nSe 0.667 0.334 0.525\nSe 0.667 0.334 0.169\nSe 0.667 0.334 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.22), 322 cm-1(0.17), 352 cm-1(0.26), 472 cm-1(0.19), 503 cm-1(0.31), 543 cm-1(0.36), 623 cm-1(0.41), 754 cm-1(0.68), 784 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9407", "output": "5.20 5.20 6.27\n90 90 90\nLi 0.687 0.313 0.250\nLi 0.187 0.187 0.500\nLi 0.313 0.687 0.750\nLi 0.813 0.813 0.000\nAl 0.825 0.825 0.500\nAl 0.675 0.325 0.750\nAl 0.325 0.675 0.250\nAl 0.175 0.175 0.000\nO 0.293 0.334 0.230\nO 0.166 0.793 0.480\nO 0.793 0.166 0.520\nO 0.834 0.207 0.980\nO 0.207 0.834 0.020\nO 0.666 0.707 0.270\nO 0.334 0.293 0.770\nO 0.707 0.666 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2H3I.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(1.0), 643 cm-1(0.13), 784 cm-1(0.37), 975 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35082", "output": "4.23 4.23 7.64\n90 90 120\nSr 0.667 0.333 0.320\nSr 0.333 0.667 0.680\nH 0.000 0.000 0.500\nH 0.667 0.333 0.645\nH 0.333 0.667 0.355\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InP.\nThe space group number is: 216.\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-1183", "output": "4.21 4.21 4.21\n60 60 60\nIn 0.000 0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgAsF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 332 cm-1(0.24), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22544", "output": "5.93 5.93 5.93\n60 60 60\nAg 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nF 0.213 0.787 0.213\nF 0.213 0.213 0.787\nF 0.787 0.213 0.213\nF 0.213 0.787 0.787\nF 0.787 0.787 0.213\nF 0.787 0.213 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.08), 372 cm-1(1.0), 543 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30475", "output": "3.74 3.74 8.34\n90 90 90\nLu 0.750 0.750 0.368\nLu 0.250 0.250 0.632\nBr 0.250 0.250 0.171\nBr 0.750 0.750 0.829\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: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30795", "output": "5.67 6.52 6.52\n60 54 54\nSn 0.594 0.135 0.135\nSn 0.594 0.135 0.635\nSn 0.594 0.635 0.135\nSn 0.594 0.635 0.635\nO 0.363 0.379 0.379\nO 0.363 0.379 0.879\nO 0.363 0.879 0.379\nO 0.826 0.391 0.391\nO 0.363 0.879 0.879\nO 0.826 0.391 0.891\nO 0.826 0.891 0.391\nO 0.826 0.891 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BC2N.\nThe space group number is: 25.\nThe infrared (IR) spectrum shows main peaks at: 704 cm-1(0.45), 935 cm-1(0.19), 1025 cm-1(0.4), 1136 cm-1(0.17), 1176 cm-1(0.43), 1206 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51070", "output": "2.54 2.57 3.64\n90 90 90\nB 0.000 0.500 0.877\nC 0.000 0.000 0.134\nC 0.500 0.000 0.368\nN 0.500 0.500 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.48), 332 cm-1(0.08), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22674", "output": "5.69 5.69 5.69\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nF 0.225 0.775 0.775\nF 0.225 0.775 0.225\nF 0.775 0.225 0.775\nF 0.775 0.225 0.225\nF 0.775 0.775 0.225\nF 0.225 0.225 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTlO2.\nThe space group number is: 227.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.66), 915 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7793", "output": "5.70 5.70 5.70\n59 59 59\nAl 0.375 0.375 0.375\nAl 0.625 0.625 0.625\nTl 0.875 0.875 0.875\nTl 0.125 0.125 0.125\nO 0.500 -0.000 0.500\nO -0.000 0.500 0.500\nO 0.500 0.500 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSiPd.\nThe space group number is: 216.\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-40774", "output": "4.16 4.16 4.16\n60 60 60\nTi 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSe2.\nThe space group number is: 187.\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-28453", "output": "3.33 3.33 28.88\n90 90 120\nW 0.667 0.333 0.347\nW 0.333 0.667 0.118\nW 0.333 0.667 0.576\nSe 0.333 0.667 0.405\nSe 0.667 0.333 0.176\nSe 0.667 0.333 0.634\nSe 0.333 0.667 0.288\nSe 0.667 0.333 0.059\nSe 0.667 0.333 0.517"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNd2Se4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.87), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13318", "output": "7.96 7.96 7.96\n109 109 109\nBa 0.625 0.375 0.250\nBa 0.875 0.125 0.750\nNd 0.126 0.750 0.876\nNd 0.250 0.626 0.376\nNd 0.374 0.250 0.624\nNd 0.750 0.874 0.124\nSe 0.016 0.856 0.496\nSe 0.020 0.360 0.504\nSe 0.480 0.984 0.340\nSe 0.144 0.140 0.160\nSe 0.356 0.516 0.996\nSe 0.640 0.644 0.660\nSe 0.484 0.980 0.840\nSe 0.860 0.520 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.07), 462 cm-1(0.38), 533 cm-1(0.19), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36306", "output": "5.14 5.14 6.29\n114 114 90\nBe 0.750 0.250 0.500\nBe 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nSi 0.500 0.500 0.000\nP 0.109 0.125 0.750\nP 0.875 0.359 0.250\nP 0.375 0.891 0.250\nP 0.641 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3Te2Br2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 161 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24630", "output": "8.40 8.40 8.40\n109 109 109\nHg 0.750 0.940 0.190\nHg 0.310 0.250 0.560\nHg 0.560 0.310 0.250\nHg 0.190 0.750 0.940\nHg 0.940 0.190 0.750\nHg 0.250 0.560 0.310\nTe 0.942 0.500 0.000\nTe 0.500 0.000 0.942\nTe 0.558 0.558 0.558\nTe -0.000 0.942 0.500\nBr 0.468 0.500 0.000\nBr 0.500 0.000 0.468\nBr -0.000 0.468 0.500\nBr 0.032 0.032 0.032"}, {"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(0.42), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29056", "output": "3.44 3.44 36.54\n89 90 119\nTe 0.333 0.667 0.338\nTe 0.667 0.333 0.037\nTe 0.667 0.333 0.139\nTe 0.333 0.667 0.236\nMo 0.333 0.667 0.088\nW 0.333 0.667 0.475\nW 0.667 0.333 0.287\nW 0.667 0.333 0.653\nSe 0.333 0.667 0.698\nSe 0.667 0.333 0.430\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.16), 432 cm-1(0.59), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7888", "output": "3.18 3.18 5.25\n90 90 120\nLi 0.667 0.333 0.369\nLi 0.333 0.667 0.631\nMn 0.000 0.000 0.000\nO 0.333 0.667 0.248\nO 0.667 0.333 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiS2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 111 cm-1(0.43), 151 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30460", "output": "4.05 8.25 9.34\n81 77 75\nBi 0.295 0.302 0.109\nBi 0.397 0.826 0.380\nBi 0.603 0.174 0.620\nBi 0.705 0.698 0.891\nS 0.345 0.470 0.839\nS 0.787 0.078 0.348\nS 0.923 0.620 0.533\nS 0.213 0.922 0.652\nS 0.036 0.876 0.051\nS 0.077 0.380 0.467\nS 0.655 0.530 0.161\nS 0.964 0.124 0.949"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2Be2GeO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.43), 241 cm-1(0.95), 302 cm-1(0.69), 352 cm-1(0.3), 372 cm-1(0.22), 472 cm-1(0.19), 583 cm-1(0.86), 663 cm-1(0.49), 734 cm-1(0.94), 784 cm-1(0.95), 894 cm-1(1.0), 965 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49194", "output": "7.39 7.39 4.78\n90 90 90\nEr 0.658 0.842 0.506\nEr 0.158 0.658 0.494\nEr 0.842 0.342 0.494\nEr 0.342 0.158 0.506\nBe 0.364 0.864 0.050\nBe 0.864 0.636 0.950\nBe 0.636 0.136 0.050\nBe 0.136 0.364 0.950\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.000\nO 0.858 0.642 0.282\nO 0.358 0.858 0.718\nO 0.642 0.142 0.718\nO 0.142 0.358 0.282\nO 0.500 0.000 0.190\nO 0.000 0.500 0.810\nO 0.171 0.918 0.222\nO 0.329 0.418 0.778\nO 0.418 0.671 0.222\nO 0.582 0.329 0.222\nO 0.082 0.171 0.778\nO 0.918 0.829 0.778\nO 0.671 0.582 0.778\nO 0.829 0.082 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3CrO8.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.16), 171 cm-1(0.5), 352 cm-1(0.32), 553 cm-1(0.83), 633 cm-1(0.35), 915 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11696", "output": "6.08 6.08 6.08\n102 112 112\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nK 0.000 0.500 0.500\nCr 0.000 0.000 0.000\nO 0.585 0.808 0.808\nO -0.000 0.192 0.778\nO -0.000 0.778 0.192\nO 0.415 0.222 0.222\nO 0.268 0.318 0.318\nO -0.000 0.682 0.951\nO 0.000 0.951 0.682\nO 0.732 0.049 0.049"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.3), 251 cm-1(0.44), 392 cm-1(1.0), 442 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2253", "output": "3.73 3.73 6.51\n90 90 119\nTm 0.333 0.667 0.283\nTm 0.667 0.333 0.717\nS 0.000 0.000 0.000\nO 0.333 0.667 0.629\nO 0.667 0.333 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNiO3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.3), 462 cm-1(1.0), 563 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11820", "output": "5.68 5.68 4.83\n90 90 120\nBa 0.667 0.333 0.259\nBa 0.333 0.667 0.759\nNi 0.000 0.000 0.510\nNi 0.000 0.000 0.010\nO 0.852 0.704 0.760\nO 0.704 0.852 0.260\nO 0.148 0.852 0.260\nO 0.852 0.148 0.760\nO 0.148 0.296 0.260\nO 0.296 0.148 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2HfO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.33), 171 cm-1(0.93), 231 cm-1(0.84), 291 cm-1(1.0), 432 cm-1(0.22), 533 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49782", "output": "4.18 4.18 7.41\n73 73 90\nBa 0.352 0.352 0.295\nBa 0.648 0.648 0.705\nHf 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.155 0.155 0.689\nO 0.845 0.845 0.311"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoSnC4Cl3O4.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.21), 452 cm-1(0.08), 543 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32687", "output": "6.47 6.47 6.47\n99 99 99\nCo 0.271 0.271 0.271\nSn -0.007 -0.007 -0.007\nC 0.299 0.054 0.407\nC 0.407 0.299 0.054\nC 0.054 0.407 0.299\nC 0.468 0.468 0.468\nCl 0.672 0.878 0.106\nCl 0.106 0.672 0.878\nCl 0.878 0.106 0.672\nO 0.497 0.321 0.917\nO 0.595 0.595 0.595\nO 0.917 0.497 0.321\nO 0.321 0.917 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3P.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.33), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38208", "output": "5.85 5.85 5.85\n120 120 89\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 -0.000\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.14), 422 cm-1(1.0), 653 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8138", "output": "5.57 5.57 5.57\n30 30 30\nNa 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.770 0.770 0.770\nO 0.230 0.230 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaWO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.14), 141 cm-1(0.52), 221 cm-1(0.95), 342 cm-1(0.52), 432 cm-1(0.3), 533 cm-1(0.73), 573 cm-1(0.71), 613 cm-1(1.0), 673 cm-1(0.44), 834 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56648", "output": "3.98 6.03 7.56\n90 105 90\nBa 0.143 0.512 0.287\nBa 0.857 0.012 0.713\nW 0.407 0.491 0.814\nW 0.593 0.991 0.186\nO 0.514 0.694 0.028\nO 0.671 0.223 0.342\nO 0.080 0.978 0.160\nO 0.920 0.478 0.840\nO 0.689 0.791 0.377\nO 0.311 0.291 0.623\nO 0.329 0.723 0.658\nO 0.486 0.194 0.972"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YWN3.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.15), 322 cm-1(0.79), 472 cm-1(0.65), 533 cm-1(0.22), 593 cm-1(1.0), 734 cm-1(0.7), 764 cm-1(0.28), 884 cm-1(0.19), 925 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36681", "output": "3.77 5.44 7.80\n110 90 90\nY 0.750 0.070 0.662\nY 0.250 0.409 0.338\nW 0.250 0.700 0.823\nW 0.750 0.877 0.177\nN 0.750 0.165 0.396\nN 0.750 0.827 0.889\nN 0.250 0.937 0.111\nN 0.250 0.347 0.769\nN 0.250 0.769 0.604\nN 0.750 0.578 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KGeCl3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.13), 141 cm-1(1.0), 181 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36974", "output": "7.23 7.23 7.23\n63 63 63\nK 0.264 0.264 0.264\nK 0.764 0.764 0.764\nGe 1.000 1.000 1.000\nGe 0.500 0.500 0.500\nCl 0.218 0.863 0.684\nCl 0.863 0.684 0.218\nCl 0.684 0.218 0.863\nCl 0.184 0.363 0.718\nCl 0.718 0.184 0.363\nCl 0.363 0.718 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtO2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-272", "output": "3.16 3.16 8.38\n90 90 120\nPt 0.667 0.333 0.500\nPt 0.333 0.667 1.000\nO 0.000 0.000 0.112\nO 0.000 0.000 0.612\nO 0.333 0.667 0.388\nO 0.667 0.333 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCN.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 623 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8823", "output": "3.79 3.79 3.79\n103 103 103\nCu -0.000 -0.000 -0.000\nC 0.621 0.621 0.621\nN 0.379 0.379 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.15), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29808", "output": "3.00 3.20 4.49\n89 92 122\nMn 0.013 0.925 0.978\nH 0.650 0.244 0.534\nH 0.375 0.606 0.422\nO 0.685 0.261 0.752\nO 0.340 0.589 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnCl2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 131 cm-1(0.3), 201 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22651", "output": "4.41 7.75 9.23\n90 90 90\nSn 0.750 0.768 0.577\nSn 0.250 0.232 0.423\nSn 0.250 0.732 0.077\nSn 0.750 0.268 0.923\nCl 0.250 0.520 0.844\nCl 0.250 0.143 0.079\nCl 0.250 0.020 0.656\nCl 0.750 0.480 0.156\nCl 0.750 0.857 0.921\nCl 0.750 0.357 0.579\nCl 0.250 0.643 0.421\nCl 0.750 0.980 0.344"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSe.\nThe space group number is: 186.\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-7671", "output": "4.36 4.36 7.14\n90 90 119\nCd 0.667 0.333 0.499\nCd 0.333 0.667 -0.001\nSe 0.667 0.333 0.125\nSe 0.333 0.667 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WS8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28744", "output": "3.19 3.19 32.72\n89 90 120\nMo 0.333 0.667 0.089\nMo 0.667 0.333 0.280\nMo 0.667 0.333 0.662\nW 0.333 0.667 0.471\nS 0.333 0.667 0.328\nS 0.333 0.666 0.710\nS 0.667 0.334 0.042\nS 0.667 0.333 0.423\nS 0.667 0.334 0.137\nS 0.667 0.333 0.519\nS 0.333 0.667 0.232\nS 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSe2Cl6.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.56), 322 cm-1(1.0), 362 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13928", "output": "7.08 8.32 9.27\n116 99 90\nPd 0.250 0.174 -0.000\nPd 0.750 0.826 0.000\nSe 0.447 0.070 0.788\nSe 0.053 0.282 0.212\nSe 0.553 0.930 0.212\nSe 0.947 0.718 0.788\nCl 0.246 0.371 0.449\nCl 0.254 0.922 0.551\nCl 0.054 0.912 0.165\nCl 0.985 0.451 0.785\nCl 0.554 0.253 0.165\nCl 0.746 0.078 0.449\nCl 0.754 0.629 0.551\nCl 0.485 0.334 0.785\nCl 0.015 0.549 0.215\nCl 0.515 0.666 0.215\nCl 0.946 0.088 0.835\nCl 0.446 0.747 0.835"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeGeAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.27), 261 cm-1(0.65), 482 cm-1(0.51), 513 cm-1(1.0), 533 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36309", "output": "5.44 5.44 6.69\n113 113 90\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nGe 0.750 0.250 0.500\nGe 0.500 0.500 0.000\nAs 0.125 0.658 0.750\nAs 0.908 0.875 0.250\nAs 0.625 0.092 0.750\nAs 0.342 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Co2O6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 171 cm-1(0.34), 221 cm-1(0.25), 251 cm-1(0.2), 362 cm-1(0.84), 412 cm-1(0.63), 462 cm-1(0.55), 513 cm-1(0.37), 563 cm-1(0.47), 623 cm-1(0.3), 663 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48267", "output": "5.40 5.32 5.49\n118 90 90\nLi 0.834 0.658 0.204\nLi 0.863 -0.002 0.836\nLi 0.408 0.270 0.890\nLi 0.184 -0.002 0.205\nLi 0.087 0.519 0.811\nCo 0.675 0.300 0.499\nCo 0.346 0.656 0.495\nO 0.814 0.021 0.201\nO 0.768 0.343 0.833\nO 0.701 0.668 0.520\nO 0.320 0.306 0.524\nO 0.224 0.608 0.171\nO 0.220 0.918 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlF.\nThe space group number is: 225.\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-7988", "output": "3.96 3.96 3.96\n119 119 89\nTl 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: PbIF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.84), 151 cm-1(1.0), 261 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5188", "output": "4.23 4.23 8.99\n90 90 90\nPb 0.000 0.500 0.837\nPb 0.500 0.000 0.163\nI 0.500 0.000 0.663\nI 0.000 0.500 0.337\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdS.\nThe space group number is: 156.\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-28393", "output": "4.16 4.16 3.97\n90 90 120\nCd 0.667 0.333 0.516\nS 0.333 0.667 0.361"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3BWO9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.27), 211 cm-1(0.24), 261 cm-1(0.3), 312 cm-1(0.31), 392 cm-1(1.0), 482 cm-1(0.21), 563 cm-1(0.24), 693 cm-1(0.62), 814 cm-1(0.13), 1296 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51898", "output": "8.52 8.52 5.39\n90 90 120\nTb 0.358 0.084 0.702\nTb 0.726 0.642 0.702\nTb 0.642 0.916 0.202\nTb 0.916 0.274 0.702\nTb 0.084 0.726 0.202\nTb 0.274 0.358 0.202\nB 0.000 0.000 0.866\nB 0.000 0.000 0.366\nW 0.667 0.333 0.245\nW 0.333 0.667 0.745\nO 0.486 0.619 0.980\nO 0.197 0.465 0.536\nO 0.732 0.197 0.036\nO 0.867 0.486 0.480\nO 0.053 0.872 0.856\nO 0.819 0.947 0.856\nO 0.128 0.181 0.856\nO 0.268 0.803 0.536\nO 0.133 0.514 0.980\nO 0.872 0.819 0.356\nO 0.381 0.867 0.980\nO 0.181 0.053 0.356\nO 0.803 0.535 0.036\nO 0.947 0.128 0.356\nO 0.535 0.732 0.536\nO 0.465 0.268 0.036\nO 0.619 0.133 0.480\nO 0.514 0.381 0.480"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGaO2.\nThe space group number is: 227.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.56), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7795", "output": "5.93 5.93 5.93\n59 59 59\nTl 0.875 0.875 0.875\nTl 0.125 0.125 0.125\nGa 0.375 0.375 0.375\nGa 0.625 0.625 0.625\nO 0.500 0.000 0.500\nO -0.000 0.500 0.500\nO 0.500 0.500 0.500\nO 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGa3N4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0), 643 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35109", "output": "4.51 4.51 4.51\n90 90 90\nAl 0.000 0.000 0.000\nGa 0.500 0.500 0.000\nGa 0.500 0.000 0.500\nGa 0.000 0.500 0.500\nN 0.756 0.756 0.244\nN 0.756 0.244 0.756\nN 0.244 0.756 0.756\nN 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\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(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28848", "output": "3.35 3.35 37.88\n90 90 120\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.326\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.238\nS 0.667 0.333 0.429\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33867", "output": "9.57 9.57 3.72\n90 90 120\nHo 0.333 0.667 0.750\nHo 0.667 0.333 0.250\nBr 0.207 0.414 0.250\nBr 0.586 0.793 0.250\nBr 0.207 0.793 0.250\nBr 0.793 0.586 0.750\nBr 0.414 0.207 0.750\nBr 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAcTe2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42057", "output": "5.86 5.86 5.86\n60 60 60\nRb 0.750 0.750 0.750\nAc 0.250 0.250 0.250\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2S3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.12), 261 cm-1(1.0), 332 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53347", "output": "6.87 6.89 6.85\n59 80 70\nIn 0.002 0.981 -0.001\nIn 0.502 0.815 0.332\nIn 0.498 0.185 0.646\nIn -0.002 0.666 0.685\nS 0.149 0.601 0.015\nS 0.112 0.986 0.330\nS 0.612 0.151 0.001\nS 0.108 0.301 0.640\nS 0.649 0.451 0.315\nS 0.608 0.776 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiI.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56047", "output": "4.20 4.20 6.92\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nI 0.333 0.667 0.250\nI 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbI3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.67), 101 cm-1(0.56), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12899", "output": "6.60 9.73 10.76\n90 90 90\nRb 0.250 0.475 0.831\nRb 0.750 0.525 0.169\nRb 0.750 0.975 0.669\nRb 0.250 0.025 0.331\nI 0.250 0.543 0.374\nI 0.750 0.457 0.626\nI 0.750 0.043 0.126\nI 0.250 0.957 0.874\nI 0.250 0.739 0.579\nI 0.750 0.261 0.421\nI 0.750 0.239 0.921\nI 0.250 0.761 0.079\nI 0.250 0.157 0.655\nI 0.750 0.843 0.345\nI 0.750 0.657 0.845\nI 0.250 0.343 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CrO3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.24), 201 cm-1(0.46), 221 cm-1(0.53), 633 cm-1(1.0), 653 cm-1(0.83), 683 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42559", "output": "5.79 6.11 8.65\n66 90 61\nNa 0.930 0.788 0.954\nNa 0.282 0.788 0.454\nNa 0.855 0.605 0.628\nNa 0.487 0.392 0.850\nNa 0.541 0.605 0.128\nNa 0.120 0.392 0.350\nNa 0.747 0.225 0.530\nNa 0.028 0.225 0.030\nCr 0.333 0.038 0.740\nCr 0.628 0.038 0.240\nO 0.637 0.696 0.846\nO 0.667 0.696 0.346\nO 0.333 0.354 0.611\nO 0.014 0.117 0.793\nO 0.313 0.354 0.111\nO 0.869 0.117 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa2MgP2O8.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.1), 211 cm-1(0.16), 312 cm-1(0.22), 362 cm-1(0.12), 553 cm-1(0.09), 975 cm-1(1.0), 1025 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41760", "output": "5.33 5.33 7.01\n90 90 120\nBa 0.000 0.000 0.500\nNa 0.333 0.667 0.819\nNa 0.667 0.333 0.181\nMg 0.000 0.000 0.000\nP 0.667 0.333 0.744\nP 0.333 0.667 0.256\nO 0.875 0.231 0.822\nO 0.357 0.125 0.822\nO 0.769 0.643 0.822\nO 0.667 0.333 0.525\nO 0.333 0.667 0.475\nO 0.231 0.357 0.178\nO 0.643 0.875 0.178\nO 0.125 0.769 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(0.11), 774 cm-1(1.0), 834 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44065", "output": "4.80 4.98 4.80\n61 90 118\nV 0.000 0.000 0.000\nB 0.750 0.500 0.750\nO 0.409 0.269 0.975\nO 0.756 0.731 0.409\nO 0.860 0.269 0.756\nO 0.975 0.731 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CN2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 633 cm-1(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26078", "output": "3.53 3.53 5.50\n76 76 89\nNa 0.323 0.323 0.309\nNa 0.677 0.677 0.691\nC 0.000 0.000 0.000\nN 0.160 0.160 0.774\nN 0.840 0.840 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2PS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.29), 281 cm-1(0.12), 472 cm-1(0.73), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3192", "output": "6.23 6.23 6.23\n98 115 115\nK -0.000 0.500 0.500\nAg 0.500 0.250 0.750\nAg 0.500 0.750 0.250\nP 0.000 0.000 0.000\nS 0.000 0.676 0.041\nS -0.000 0.041 0.676\nS 0.635 0.959 0.959\nS 0.365 0.324 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RhF3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2163", "output": "5.37 5.37 5.37\n54 54 54\nRh 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nF 0.421 0.750 0.079\nF 0.750 0.079 0.421\nF 0.921 0.579 0.250\nF 0.250 0.921 0.579\nF 0.579 0.250 0.921\nF 0.079 0.421 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\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-28978", "output": "3.26 3.26 34.03\n89 90 119\nMo 0.334 0.667 0.473\nMo 0.666 0.333 0.278\nW 0.333 0.667 0.089\nW 0.667 0.333 0.663\nSe 0.333 0.666 0.328\nSe 0.667 0.334 0.424\nSe 0.667 0.334 0.523\nSe 0.333 0.666 0.228\nS 0.333 0.667 0.708\nS 0.667 0.333 0.043\nS 0.667 0.333 0.134\nS 0.333 0.667 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2TeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.13), 322 cm-1(1.0), 402 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49940", "output": "3.86 3.86 7.14\n90 90 119\nEr 0.667 0.333 0.695\nEr 0.333 0.667 0.305\nTe 0.000 0.000 0.000\nO 0.667 0.333 0.380\nO 0.333 0.667 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Li3N2.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.22), 201 cm-1(0.18), 231 cm-1(0.54), 342 cm-1(0.27), 382 cm-1(0.4), 704 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5740", "output": "3.81 4.23 7.24\n90 90 90\nNa 0.335 0.500 0.478\nNa 0.654 0.000 0.636\nNa 0.592 0.500 0.142\nLi 0.988 0.000 0.276\nLi 0.452 0.000 0.975\nLi 0.020 0.500 0.831\nN 0.484 0.000 0.285\nN 0.517 0.500 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2PbS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.56), 141 cm-1(0.39), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53575", "output": "7.56 7.56 7.56\n109 109 109\nPr 0.116 0.750 0.866\nPr 0.250 0.616 0.366\nPr 0.384 0.250 0.634\nPr 0.750 0.884 0.134\nPb 0.625 0.375 0.250\nPb 0.875 0.125 0.750\nS 0.009 0.856 0.498\nS 0.010 0.357 0.502\nS 0.490 0.991 0.347\nS 0.144 0.143 0.153\nS 0.356 0.509 0.998\nS 0.643 0.644 0.653\nS 0.491 0.990 0.847\nS 0.857 0.510 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdTe.\nThe space group number is: 152.\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-7803", "output": "4.57 4.57 10.49\n90 90 120\nCd 0.000 0.447 0.667\nCd 0.447 0.000 0.333\nCd 0.553 0.553 0.000\nTe 0.000 0.475 0.167\nTe 0.475 0.000 0.833\nTe 0.525 0.525 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HNO.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.3), 643 cm-1(0.1), 854 cm-1(0.1), 975 cm-1(0.39), 1015 cm-1(1.0), 1508 cm-1(0.06), 1709 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32999", "output": "6.21 4.72 4.72\n79 113 113\nH -0.029 0.270 0.141\nH 0.471 0.141 0.270\nH 0.049 0.724 0.853\nH 0.549 0.853 0.724\nN 0.260 0.602 0.392\nN 0.760 0.392 0.602\nN 0.260 0.802 0.192\nN 0.760 0.192 0.802\nO 0.101 0.298 0.369\nO 0.601 0.369 0.298\nO 0.919 0.695 0.624\nO 0.419 0.624 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSmTe2.\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-1615", "output": "8.54 8.54 8.54\n30 30 30\nK 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nTe 0.239 0.239 0.239\nTe 0.761 0.761 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SiO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.61), 291 cm-1(0.31), 422 cm-1(1.0), 503 cm-1(0.6), 714 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8175", "output": "3.59 3.59 6.38\n106 106 89\nCa 0.647 0.647 0.293\nCa 0.353 0.353 0.707\nSi 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO -0.000 0.500 -0.000\nO 0.844 0.844 0.688\nO 0.156 0.156 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2CdS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.38), 171 cm-1(1.0), 251 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13345", "output": "7.47 7.47 7.47\n110 110 106\nPr 0.115 0.750 0.865\nPr 0.250 0.615 0.365\nPr 0.385 0.250 0.635\nPr 0.750 0.885 0.135\nCd 0.625 0.375 0.250\nCd 0.875 0.125 0.750\nS 0.992 0.365 0.486\nS 0.508 0.994 0.373\nS 0.121 0.135 0.127\nS 0.379 0.506 0.014\nS 0.494 0.008 0.873\nS 0.635 0.621 0.627\nS 0.006 0.879 0.514\nS 0.865 0.492 0.986"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaScO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 482 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1561", "output": "5.72 5.72 5.72\n32 32 32\nNa 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nO 0.735 0.735 0.735\nO 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnO2.\nThe space group number is: 166.\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-30349", "output": "2.88 9.04 2.88\n90 59 99\nMn 0.000 0.500 0.500\nMn 1.000 1.000 0.000\nO 0.262 0.893 0.369\nO 0.405 0.607 0.798\nO 0.596 0.393 0.202\nO 0.738 0.107 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa2Si2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.29), 241 cm-1(0.16), 372 cm-1(0.14), 452 cm-1(0.41), 603 cm-1(0.13), 704 cm-1(0.14), 844 cm-1(0.95), 945 cm-1(1.0), 995 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34637", "output": "5.74 4.80 11.47\n90 91 90\nBa 0.252 0.742 0.097\nBa 0.748 0.242 0.903\nNa 0.181 0.756 0.485\nNa 0.705 0.754 0.679\nNa 0.819 0.256 0.515\nNa 0.295 0.254 0.321\nSi 0.222 0.804 0.805\nSi 0.323 0.296 0.652\nSi 0.778 0.304 0.195\nSi 0.677 0.796 0.348\nO 0.176 0.130 0.756\nO 0.224 0.234 0.521\nO 0.601 0.251 0.677\nO 0.013 0.226 0.127\nO 0.824 0.630 0.244\nO 0.399 0.751 0.323\nO 0.460 0.773 0.883\nO 0.776 0.734 0.479\nO 0.746 0.132 0.321\nO 0.254 0.632 0.679\nO 0.987 0.726 0.873\nO 0.540 0.273 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4As2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.37), 111 cm-1(1.0), 151 cm-1(0.41), 211 cm-1(0.18), 402 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3048", "output": "4.48 4.48 8.20\n105 105 90\nYb 0.832 0.832 0.663\nYb 0.168 0.168 0.337\nYb -0.000 0.500 -0.000\nYb 0.500 0.000 0.000\nAs 0.637 0.637 0.274\nAs 0.363 0.363 0.726\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KVCu2Se4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.29), 80 cm-1(0.37), 101 cm-1(0.42), 131 cm-1(0.5), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10464", "output": "5.59 7.60 9.68\n90 106 90\nK 0.804 0.750 0.633\nK 0.172 0.250 0.367\nV 0.860 0.750 0.220\nV 0.640 0.250 0.780\nCu 0.730 0.500 -0.000\nCu 0.730 0.000 -0.000\nCu 0.140 0.250 0.779\nCu 0.361 0.750 0.221\nSe 0.400 -0.003 0.775\nSe 0.624 0.497 0.225\nSe 0.002 0.750 0.010\nSe 0.624 0.003 0.225\nSe 0.770 0.250 0.575\nSe 0.195 0.750 0.425\nSe 0.992 0.250 0.990\nSe 0.400 0.503 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3AgGeS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.15), 171 cm-1(0.48), 211 cm-1(1.0), 352 cm-1(0.24), 402 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42053", "output": "10.38 5.86 10.38\n90 120 90\nPr 0.874 0.743 0.233\nPr 0.126 0.243 0.767\nPr 0.359 0.743 0.126\nPr 0.767 0.743 0.641\nPr 0.233 0.243 0.359\nPr 0.641 0.243 0.874\nAg 0.000 0.703 -0.000\nAg -0.000 0.203 0.000\nGe 0.667 0.325 0.333\nGe 0.333 0.825 0.667\nS 0.825 0.227 0.731\nS 0.269 0.227 0.095\nS 0.095 0.727 0.825\nS 0.905 0.227 0.175\nS 0.479 0.981 0.586\nS 0.106 0.981 0.521\nS 0.333 0.448 0.667\nS 0.521 0.481 0.414\nS 0.414 0.981 0.894\nS 0.586 0.481 0.106\nS 0.175 0.727 0.269\nS 0.667 0.948 0.333\nS 0.894 0.481 0.479\nS 0.731 0.727 0.905"}, {"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-22527", "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: SiPbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.77), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37207", "output": "3.74 3.74 3.74\n90 90 90\nSi 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CN2Cl2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 211 cm-1(0.25), 643 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56861", "output": "4.24 5.29 7.26\n97 90 113\nSr 0.683 0.365 0.270\nSr 0.317 0.635 0.730\nC -0.000 -0.000 0.500\nN 0.115 0.230 0.446\nN 0.885 0.770 0.554\nCl 0.371 0.743 0.149\nCl 0.629 0.257 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSm2S4.\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-53584", "output": "7.31 7.31 7.31\n109 109 109\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nSm 0.250 0.628 0.378\nSm 0.622 0.372 0.250\nSm 0.750 0.872 0.122\nSm 0.878 0.128 0.750\nS -0.000 0.855 0.498\nS 0.998 0.355 0.500\nS 0.500 0.998 0.855\nS 0.145 0.145 0.143\nS 0.355 0.498 0.000\nS 0.643 0.645 0.645\nS 0.502 0.002 0.357\nS 0.857 0.502 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHF2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 1186 cm-1(0.19), 1447 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53171", "output": "5.49 5.49 5.49\n98 115 115\nRb 0.139 0.389 0.250\nRb 0.139 0.889 0.750\nH 0.639 0.639 0.000\nH 0.639 0.139 0.500\nF 0.917 0.278 0.639\nF 0.639 0.778 0.861\nF 0.639 0.500 0.139\nF 0.361 -0.000 0.361"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2F.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 251 cm-1(0.37), 352 cm-1(0.15), 442 cm-1(0.54), 583 cm-1(0.95), 844 cm-1(0.47), 884 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48573", "output": "5.08 5.20 5.08\n118 58 118\nV 0.735 0.189 0.764\nV 0.264 0.689 0.235\nO 0.057 0.390 0.853\nO 0.466 0.399 0.055\nO 0.353 0.890 0.557\nO 0.555 0.899 0.966\nF 0.862 0.386 0.451\nF 0.951 0.886 0.362"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.27), 111 cm-1(0.23), 181 cm-1(0.42), 261 cm-1(0.34), 312 cm-1(0.15), 422 cm-1(0.87), 452 cm-1(1.0), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52271", "output": "3.05 6.81 5.81\n90 120 90\nLi 0.539 0.065 0.936\nLi 0.539 0.935 0.436\nAg 0.846 0.393 0.372\nAg 0.846 0.607 0.872\nF 0.918 0.064 0.314\nF 0.431 0.328 0.856\nF 0.918 0.936 0.814\nF 0.431 0.672 0.356"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg2As2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.17), 141 cm-1(0.36), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22731", "output": "4.42 4.42 7.41\n90 90 120\nSr 0.000 0.000 0.000\nMg 0.667 0.333 0.371\nMg 0.333 0.667 0.629\nAs 0.333 0.667 0.261\nAs 0.667 0.333 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.27), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2757", "output": "4.38 4.38 7.61\n90 90 120\nBa 0.000 0.000 0.000\nMg 0.667 0.333 0.377\nMg 0.333 0.667 0.623\nP 0.667 0.333 0.723\nP 0.333 0.667 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3BPO7.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.29), 181 cm-1(0.51), 211 cm-1(0.27), 533 cm-1(0.17), 724 cm-1(0.07), 985 cm-1(0.77), 1015 cm-1(0.54), 1156 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34351", "output": "5.56 5.56 14.78\n90 90 120\nBa 0.000 0.000 0.281\nBa 0.333 0.667 0.618\nBa 0.000 0.000 0.781\nBa 0.667 0.333 0.118\nBa 0.667 0.333 0.402\nBa 0.333 0.667 0.902\nB 0.333 0.667 0.259\nB 0.667 0.333 0.759\nP 0.000 0.000 0.003\nP 0.000 0.000 0.503\nO 0.000 0.000 0.108\nO 0.522 0.043 0.758\nO 0.849 0.698 0.967\nO 0.043 0.522 0.258\nO 0.957 0.478 0.758\nO 0.302 0.151 0.967\nO 0.000 0.000 0.608\nO 0.151 0.302 0.467\nO 0.849 0.151 0.967\nO 0.478 0.522 0.258\nO 0.151 0.849 0.467\nO 0.522 0.478 0.758\nO 0.698 0.849 0.467\nO 0.478 0.957 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.09), 392 cm-1(0.16), 482 cm-1(0.16), 553 cm-1(0.23), 623 cm-1(0.72), 704 cm-1(1.0), 724 cm-1(0.73), 844 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52598", "output": "4.74 4.74 7.11\n104 75 144\nBe 0.005 0.605 0.943\nBe 0.549 0.549 0.667\nBe 0.605 0.005 0.391\nF 0.142 0.469 0.283\nF 0.195 0.441 0.844\nF 0.686 0.906 0.553\nF 0.441 0.195 0.489\nF 0.906 0.686 0.780\nF 0.469 0.142 0.050"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrI4.\nThe space group number is: 166.\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-49952", "output": "5.76 9.93 5.76\n106 60 106\nBa 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nI 0.378 0.134 0.378\nI 0.128 0.385 0.128\nI 0.872 0.615 0.872\nI 0.622 0.866 0.622"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiY3WO8.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 231 cm-1(0.12), 261 cm-1(0.18), 291 cm-1(0.14), 332 cm-1(0.45), 422 cm-1(0.17), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44620", "output": "5.91 5.93 6.13\n90 116 90\nLi 0.000 0.253 0.500\nY 0.500 0.509 0.000\nY 0.000 0.741 0.500\nY 0.500 0.240 0.500\nW 0.000 0.008 0.000\nO 0.804 0.779 0.062\nO 0.722 0.470 0.398\nO 0.196 0.779 0.938\nO 0.261 0.229 0.066\nO 0.157 0.021 0.367\nO 0.278 0.470 0.602\nO 0.739 0.229 0.934\nO 0.843 0.021 0.633"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyI3.\nThe space group number is: 194.\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-33820", "output": "10.48 10.48 3.99\n90 90 120\nDy 0.333 0.667 0.750\nDy 0.667 0.333 0.250\nI 0.206 0.413 0.250\nI 0.587 0.794 0.250\nI 0.206 0.794 0.250\nI 0.794 0.587 0.750\nI 0.413 0.206 0.750\nI 0.794 0.206 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTlGe3O9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.25), 251 cm-1(0.12), 291 cm-1(0.21), 392 cm-1(0.08), 513 cm-1(0.24), 683 cm-1(0.96), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27158", "output": "7.10 7.10 10.30\n90 90 120\nTa 0.333 0.667 0.000\nTa 0.333 0.667 0.500\nTl 0.667 0.333 0.000\nTl 0.667 0.333 0.500\nGe 0.072 0.783 0.750\nGe 0.711 0.928 0.750\nGe 0.217 0.289 0.750\nGe 0.217 0.928 0.250\nGe 0.072 0.289 0.250\nGe 0.711 0.783 0.250\nO 0.559 0.658 0.110\nO 0.098 0.658 0.610\nO 0.342 0.441 0.610\nO 0.098 0.658 0.890\nO 0.342 0.441 0.890\nO 0.559 0.902 0.890\nO 0.342 0.902 0.110\nO 0.559 0.658 0.390\nO 0.800 0.733 0.750\nO 0.098 0.441 0.110\nO 0.267 0.067 0.750\nO 0.933 0.200 0.750\nO 0.098 0.441 0.390\nO 0.800 0.067 0.250\nO 0.933 0.733 0.250\nO 0.267 0.200 0.250\nO 0.342 0.902 0.390\nO 0.559 0.902 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HOF.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.07), 211 cm-1(0.19), 302 cm-1(0.08), 593 cm-1(0.42), 824 cm-1(0.67), 854 cm-1(0.91), 905 cm-1(0.47), 1437 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33058", "output": "4.00 4.80 5.75\n90 90 90\nH 0.474 0.412 0.219\nH 0.026 0.588 0.719\nH 0.974 0.088 0.781\nH 0.526 -0.088 0.281\nO 0.642 0.732 0.321\nO 0.858 0.268 0.821\nO 0.142 0.768 0.679\nO 0.358 0.232 0.179\nF 0.918 0.754 0.155\nF 0.582 0.246 0.655\nF 0.418 0.746 0.845\nF 0.082 0.254 0.345"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PtO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.13), 382 cm-1(0.07), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3501", "output": "3.17 4.59 5.50\n114 106 90\nNa 0.675 0.675 0.351\nNa 0.325 0.325 0.649\nPt 0.000 0.000 0.000\nO 0.360 0.860 0.720\nO 0.640 0.140 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.23), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37075", "output": "4.50 4.50 8.53\n74 74 60\nSm 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.740 0.740 0.781\nTe 0.260 0.260 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Se4.\nThe space group number is: 111.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 201 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22637", "output": "5.86 5.86 5.99\n90 90 90\nCd 0.000 0.000 0.000\nIn 0.500 0.000 0.500\nIn 0.000 0.500 0.500\nSe 0.724 0.276 0.770\nSe 0.276 0.276 0.230\nSe 0.276 0.724 0.770\nSe 0.724 0.724 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSn.\nThe space group number is: 216.\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-36389", "output": "4.70 4.70 4.70\n60 60 60\nSc 0.000 0.000 0.000\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCrF5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.25), 302 cm-1(0.12), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57252", "output": "4.91 5.74 14.04\n90 90 90\nBa 0.228 0.658 0.658\nBa 0.728 0.842 0.342\nBa 0.772 0.158 0.842\nBa 0.272 0.342 0.158\nCr 0.831 0.146 0.584\nCr 0.331 0.354 0.416\nCr 0.169 0.646 0.916\nCr 0.669 0.854 0.084\nF 0.803 0.603 0.162\nF 0.136 0.152 0.667\nF 0.636 0.348 0.333\nF 0.513 0.127 0.499\nF 0.364 0.848 0.167\nF 0.013 0.373 0.501\nF 0.303 0.897 0.838\nF 0.864 0.652 0.833\nF 0.197 0.103 0.338\nF 0.681 0.923 0.670\nF 0.319 0.423 0.830\nF 0.819 0.077 0.170\nF 0.987 0.873 0.999\nF 0.181 0.577 0.330\nF 0.019 0.396 0.987\nF 0.519 0.104 0.013\nF 0.981 0.896 0.513\nF 0.481 0.604 0.487\nF 0.697 0.397 0.662\nF 0.487 0.627 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2PdO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.25), 352 cm-1(0.52), 452 cm-1(0.59), 482 cm-1(1.0), 573 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2601", "output": "3.02 3.74 5.20\n111 106 90\nLi 0.700 0.700 0.400\nLi 0.300 0.300 0.600\nPd 0.000 0.000 0.000\nO 0.651 0.151 0.302\nO 0.349 0.849 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.32), 181 cm-1(0.81), 221 cm-1(1.0), 633 cm-1(0.9), 864 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50995", "output": "5.63 3.36 5.63\n107 34 107\nNa 0.416 0.205 0.416\nNa 0.666 0.958 0.666\nH 0.186 0.478 0.186\nH 0.936 0.723 0.936\nO 0.089 0.383 0.089\nO 0.839 0.631 0.839"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.31), 452 cm-1(0.21), 704 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20835", "output": "5.68 5.68 5.68\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSi 0.000 0.000 0.000\nF 0.214 0.786 0.786\nF 0.214 0.786 0.214\nF 0.786 0.214 0.786\nF 0.786 0.214 0.214\nF 0.786 0.786 0.214\nF 0.214 0.214 0.786"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBiPd.\nThe space group number is: 216.\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-36210", "output": "4.75 4.75 4.75\n60 60 60\nY 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nPd 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSnAu.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.37), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1426", "output": "4.59 4.59 4.59\n60 60 60\nSc 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: B2C3N6.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 965 cm-1(0.14), 1106 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30495", "output": "5.71 5.71 5.71\n94 94 94\nB 0.314 0.314 0.314\nB 0.686 0.686 0.686\nC -0.000 0.580 0.420\nC 0.420 0.000 0.580\nC 0.580 0.420 -0.000\nN 0.149 0.491 0.308\nN 0.491 0.308 0.149\nN 0.851 0.692 0.509\nN 0.509 0.851 0.692\nN 0.692 0.509 0.851\nN 0.308 0.149 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 201 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79251", "output": "3.77 3.77 6.11\n90 90 90\nTl 0.750 0.750 0.743\nTl 0.250 0.250 0.257\nF 0.250 0.250 0.851\nF 0.750 0.750 0.149"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPS4.\nThe space group number is: 23.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.19), 533 cm-1(1.0), 643 cm-1(0.12), 714 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3846", "output": "5.28 5.54 5.88\n118 116 90\nB 0.500 0.000 0.000\nP 0.000 0.000 0.000\nS 0.618 0.687 0.770\nS 0.848 0.313 0.230\nS 0.382 0.917 0.230\nS 0.152 0.083 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.69), 231 cm-1(0.17), 442 cm-1(1.0), 663 cm-1(0.11), 784 cm-1(0.58), 1055 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48553", "output": "4.93 7.19 8.29\n90 90 90\nV 0.970 -0.020 0.042\nV 0.970 0.520 0.542\nV 0.030 0.480 0.042\nV 0.030 0.020 0.542\nO 0.153 0.050 0.719\nO 0.153 0.450 0.219\nO 0.847 0.550 0.719\nO 0.847 0.950 0.219\nF 0.138 0.739 0.008\nF 0.138 0.761 0.508\nF 0.700 0.569 0.065\nF 0.721 0.582 0.401\nF 0.279 0.418 0.901\nF 0.300 0.069 0.065\nF 0.862 0.239 0.008\nF 0.862 0.261 0.508\nF 0.700 0.931 0.565\nF 0.279 0.082 0.401\nF 0.300 0.431 0.565\nF 0.721 0.918 0.901"}, {"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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28863", "output": "3.38 3.38 35.85\n90 90 119\nTe 0.333 0.667 0.334\nTe 0.333 0.667 0.229\nMo 0.667 0.333 0.282\nW 0.333 0.666 0.088\nW 0.333 0.667 0.475\nW 0.667 0.334 0.658\nSe 0.334 0.668 0.705\nSe 0.666 0.333 0.041\nSe 0.667 0.333 0.429\nSe 0.666 0.333 0.134\nSe 0.667 0.334 0.522\nSe 0.334 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgBr2.\nThe space group number is: 157.\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-29673", "output": "7.10 7.10 6.19\n90 90 120\nHg 0.333 0.667 0.479\nHg 0.000 0.000 0.477\nHg 0.667 0.333 0.477\nBr 0.000 0.334 0.218\nBr 1.000 0.667 0.737\nBr 0.333 0.333 0.737\nBr 0.333 1.000 0.218\nBr 0.667 0.000 0.737\nBr 0.666 0.667 0.218"}, {"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(0.39), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28869", "output": "3.44 3.44 37.50\n90 90 120\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.522\nTe 0.333 0.667 0.229\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.095\nW 0.333 0.667 0.473\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.700\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.139\nSe 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WS6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 352 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28794", "output": "3.28 3.28 36.30\n90 90 119\nTe 0.333 0.667 0.711\nTe 0.333 0.667 0.604\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.658\nS 0.333 0.667 0.324\nS 0.667 0.333 0.052\nS 0.667 0.333 0.427\nS 0.667 0.333 0.136\nS 0.667 0.333 0.512\nS 0.333 0.667 0.239"}, {"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(0.47), 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(0.79), 1075 cm-1(0.95), 1126 cm-1(0.6), 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-33000", "output": "4.70 4.70 8.57\n65 114 122\nH 0.714 0.541 0.617\nH 0.459 0.286 0.117\nH 0.293 0.763 0.896\nH 0.237 0.707 0.396\nS 0.886 0.934 0.748\nS 0.066 0.114 0.248\nO 0.734 0.716 0.895\nO 0.684 0.756 0.588\nO 0.244 0.316 0.088\nO 0.284 0.266 0.395\nO 0.259 0.963 0.799\nO 0.917 0.281 0.671\nO 0.719 0.083 0.171\nO 0.037 0.741 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 1005 cm-1(0.13), 1095 cm-1(0.31), 1226 cm-1(0.23), 1286 cm-1(1.0), 1337 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62906", "output": "2.51 4.38 6.66\n91 100 89\nB -0.000 0.998 -0.000\nB 0.200 0.430 0.400\nB 0.866 0.378 0.731\nB 0.532 0.499 0.063\nN 0.981 0.342 0.961\nN 0.506 0.843 0.013\nN 0.647 0.447 0.294\nN 0.312 0.391 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K6Fe2O5.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.21), 161 cm-1(0.54), 191 cm-1(0.46), 231 cm-1(0.34), 543 cm-1(1.0), 563 cm-1(0.8), 593 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13346", "output": "6.62 6.60 6.60\n116 92 92\nK 0.990 0.199 0.795\nK 0.175 0.361 0.361\nK 0.499 0.759 0.249\nK 0.499 0.249 0.759\nK 0.836 0.640 0.640\nK 0.990 0.795 0.199\nFe 0.336 0.794 0.794\nFe 0.689 0.190 0.190\nO 0.218 0.843 0.563\nO 0.218 0.563 0.843\nO 0.602 0.923 0.923\nO 0.768 0.164 0.447\nO 0.768 0.447 0.164"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbH2N.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 181 cm-1(0.35), 281 cm-1(0.1), 492 cm-1(0.48), 1568 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52905", "output": "4.83 3.92 6.42\n90 97 90\nRb 0.211 0.750 0.305\nRb 0.789 0.250 0.695\nH 0.323 0.546 0.871\nH 0.677 0.046 0.129\nH 0.677 0.454 0.129\nH 0.323 0.954 0.871\nN 0.283 0.750 0.769\nN 0.717 0.250 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38312", "output": "4.05 4.05 4.05\n90 90 90\nRb 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: Na3ClO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.65), 211 cm-1(0.43), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4005", "output": "4.49 4.49 4.49\n90 90 90\nNa 0.500 0.000 0.000\nNa 0.000 0.000 0.500\nNa 0.000 0.500 0.000\nCl 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuCO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.08), 322 cm-1(0.16), 382 cm-1(0.13), 1377 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50738", "output": "8.28 2.96 8.28\n90 120 90\nLi 0.671 0.500 0.968\nLi 0.032 0.500 0.702\nLi 0.298 0.500 0.329\nCu 0.978 0.000 0.334\nCu 0.666 0.000 0.645\nCu 0.355 0.000 0.022\nC -0.000 0.000 0.000\nC 0.333 0.000 0.667\nC 0.667 0.500 0.333\nO 0.225 0.000 0.738\nO 0.944 0.000 0.823\nO 0.848 0.500 0.430\nO 0.570 0.500 0.418\nO 0.879 0.000 0.056\nO 0.582 0.500 0.152\nO 0.177 0.000 0.121\nO 0.513 0.000 0.775\nO 0.262 0.000 0.487"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlTe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.2), 271 cm-1(1.0), 291 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7642", "output": "7.00 7.01 7.01\n75 60 60\nK 0.750 0.000 0.000\nK 0.250 0.000 -0.000\nAl 0.750 0.500 0.500\nAl 0.250 0.500 0.500\nTe 0.166 0.500 0.167\nTe 0.334 0.833 0.500\nTe 0.666 0.167 0.500\nTe 0.834 0.500 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSe2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 191 cm-1(0.15), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-596", "output": "3.48 3.47 6.82\n82 74 59\nTa 0.082 0.836 -0.000\nSe 0.877 0.504 0.745\nSe 0.619 0.504 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Te3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.94), 271 cm-1(1.0), 291 cm-1(0.9), 362 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5677", "output": "7.27 12.95 14.38\n90 89 90\nAl 0.418 0.250 0.687\nAl 0.569 0.432 0.318\nAl 0.431 0.932 0.182\nAl 0.569 0.068 0.818\nAl 0.920 0.092 0.194\nAl 0.080 0.592 0.306\nAl 0.080 0.908 0.806\nAl 0.920 0.408 0.694\nAl 0.431 0.568 0.682\nAl 0.069 0.909 0.326\nAl 0.069 0.591 0.826\nAl 0.931 0.091 0.674\nAl 0.418 0.250 0.187\nAl 0.582 0.750 0.313\nAl 0.582 0.750 0.813\nAl 0.931 0.409 0.174\nTe 0.088 0.919 0.627\nTe 0.088 0.581 0.127\nTe 0.912 0.081 0.373\nTe 0.595 0.406 0.603\nTe 0.574 0.072 0.629\nTe 0.405 0.594 0.397\nTe 0.595 0.094 0.103\nTe 0.426 0.572 0.871\nTe 0.912 0.419 0.873\nTe 0.405 0.906 0.897\nTe 0.926 0.414 0.362\nTe 0.091 0.243 0.099\nTe 0.074 0.586 0.638\nTe 0.926 0.086 0.862\nTe 0.417 0.258 0.366\nTe 0.583 0.758 0.134\nTe 0.583 0.742 0.634\nTe 0.417 0.242 0.866\nTe 0.426 0.928 0.371\nTe 0.909 0.743 0.401\nTe 0.909 0.757 0.901\nTe 0.091 0.257 0.599\nTe 0.074 0.914 0.138\nTe 0.574 0.428 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2C.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(1.0), 372 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18938", "output": "6.50 6.50 6.50\n32 32 32\nTb 0.740 0.740 0.740\nTb 0.260 0.260 0.260\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PNO.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.53), 492 cm-1(0.41), 714 cm-1(0.13), 874 cm-1(0.47), 915 cm-1(0.5), 945 cm-1(0.44), 995 cm-1(0.12), 1045 cm-1(0.09), 1206 cm-1(1.0), 1307 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59262", "output": "4.50 7.07 9.50\n90 90 90\nP 0.995 0.991 0.002\nP 0.995 0.759 0.750\nP 0.006 0.988 0.503\nP 0.026 0.753 0.248\nP 0.495 0.482 0.749\nP 0.492 0.496 0.257\nP 0.504 0.263 0.494\nP 0.497 0.269 0.002\nN 0.139 0.888 0.130\nN 0.138 0.869 0.623\nN 0.260 0.635 0.329\nN 0.355 0.381 0.126\nN 0.353 0.366 0.623\nN 0.655 0.366 0.370\nN 0.641 0.376 0.874\nN 0.855 0.872 0.876\nO 0.861 0.881 0.373\nO 0.747 0.118 0.559\nO 0.745 0.129 0.062\nO 0.744 0.622 0.684\nO 0.753 0.631 0.189\nO 0.245 0.622 0.810\nO 0.245 0.128 0.936\nO 0.252 0.116 0.432"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.06), 211 cm-1(0.2), 312 cm-1(0.1), 422 cm-1(1.0), 573 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43170", "output": "2.85 3.18 5.64\n80 90 116\nNa 1.000 -0.000 0.500\nMn -0.000 0.000 0.000\nO 0.356 0.711 0.208\nO 0.644 0.289 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\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(0.7).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28948", "output": "3.35 3.35 37.90\n90 90 120\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\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 0.326\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.238\nS 0.667 0.333 0.429\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.74), 362 cm-1(0.86), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28634", "output": "3.23 3.23 34.14\n90 90 120\nMo 0.333 0.667 0.093\nW 0.333 0.667 0.472\nW 0.667 0.333 0.282\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.232\nS 0.333 0.667 0.701\nS 0.667 0.333 0.048\nS 0.667 0.333 0.426\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KS.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.5), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9085", "output": "8.47 8.47 5.81\n90 90 120\nK -0.000 0.641 0.500\nK 0.359 0.359 0.500\nK 0.641 -0.000 0.500\nK -0.000 0.307 0.000\nK 0.693 0.693 0.000\nK 0.307 -0.000 0.000\nS 0.667 0.333 0.186\nS 0.667 0.333 0.814\nS 0.333 0.667 0.814\nS 0.333 0.667 0.186\nS 0.000 0.000 0.684\nS 0.000 0.000 0.316"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3TaO8.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.1), 141 cm-1(0.45), 231 cm-1(0.12), 291 cm-1(0.24), 412 cm-1(1.0), 503 cm-1(0.69), 523 cm-1(0.55), 844 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9674", "output": "6.21 6.21 6.21\n102 113 113\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nK 0.000 0.500 0.500\nTa 0.000 0.000 0.000\nO 0.282 0.333 0.333\nO 0.000 0.667 0.949\nO 0.000 0.949 0.667\nO 0.718 0.051 0.051\nO 0.429 0.234 0.234\nO -0.000 0.766 0.195\nO 0.000 0.195 0.766\nO 0.571 0.805 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCl.\nThe space group number is: 221.\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-8578", "output": "3.84 3.84 3.84\n90 90 90\nTl 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: Na2FeO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 181 cm-1(0.28), 241 cm-1(0.57), 382 cm-1(0.14), 462 cm-1(1.0), 523 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42495", "output": "2.82 5.33 8.48\n90 90 105\nNa 0.148 0.295 0.671\nNa 0.394 0.787 0.844\nNa 0.852 0.705 0.171\nNa 0.606 0.213 0.344\nFe 0.122 0.243 0.004\nFe 0.878 0.757 0.504\nO 0.280 0.560 0.408\nO 0.482 0.965 0.587\nO 0.720 0.440 0.908\nO 0.518 0.035 0.087"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-125", "output": "3.59 3.59 5.11\n90 90 120\nPt 0.000 0.000 0.000\nS 0.667 0.333 0.241\nS 0.333 0.667 0.759"}, {"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(0.62), 221 cm-1(1.0), 623 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51398", "output": "3.57 3.58 6.16\n60 60 59\nNa 0.002 -0.010 -0.001\nN 0.002 -0.010 0.498\nN 0.817 0.808 0.722\nN 0.186 0.172 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg2TeO3.\nThe space group number is: 28.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.12), 181 cm-1(0.24), 231 cm-1(0.35), 261 cm-1(0.13), 382 cm-1(0.14), 412 cm-1(0.43), 533 cm-1(1.0), 583 cm-1(0.41), 683 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5680", "output": "3.60 5.90 11.54\n90 90 90\nHg 0.049 0.814 0.940\nHg 0.049 0.186 0.060\nHg 0.049 0.186 0.440\nHg 0.049 0.814 0.560\nTe 0.463 0.557 0.250\nTe 0.463 0.443 0.750\nO 0.094 0.534 0.374\nO 0.094 0.466 0.626\nO 0.094 0.466 0.874\nO 0.094 0.534 0.126\nO 0.558 0.244 0.250\nO 0.558 0.756 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Ti3O8.\nThe space group number is: 25.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.25), 171 cm-1(0.19), 241 cm-1(0.11), 362 cm-1(0.31), 422 cm-1(0.1), 482 cm-1(0.19), 523 cm-1(0.2), 573 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11504", "output": "4.08 3.90 12.11\n90 90 90\nBa 0.505 0.500 0.826\nBa 0.505 0.500 0.174\nTi 0.029 0.000 0.674\nTi 0.979 0.000 0.000\nTi 0.029 0.000 0.326\nO 0.469 0.000 0.666\nO 0.979 0.500 0.662\nO 0.021 0.500 0.000\nO 0.004 0.000 0.832\nO 0.469 0.000 0.334\nO 0.979 0.500 0.338\nO 0.004 0.000 0.168\nO 0.528 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl4GeS4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.65), 191 cm-1(0.81), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11449", "output": "7.64 8.51 8.51\n83 73 73\nTl 0.497 0.599 0.372\nTl 0.594 0.990 0.246\nTl 0.094 0.246 0.990\nTl 0.564 0.404 0.984\nTl 0.064 0.984 0.404\nTl 0.580 0.783 0.793\nTl 0.080 0.793 0.783\nTl -0.003 0.372 0.599\nGe 0.039 0.621 0.202\nGe 0.539 0.202 0.621\nS 0.355 0.044 0.603\nS 0.848 0.723 0.441\nS 0.348 0.441 0.723\nS 0.723 0.252 0.373\nS 0.223 0.373 0.252\nS 0.713 0.083 0.798\nS 0.855 0.603 0.044\nS 0.213 0.798 0.083"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbHo2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.14), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53509", "output": "7.18 7.18 7.18\n109 109 109\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nHo 0.250 0.628 0.378\nHo 0.750 0.872 0.122\nHo 0.622 0.372 0.250\nHo 0.878 0.128 0.750\nS 0.995 0.856 0.495\nS 0.139 0.144 0.139\nS 0.505 0.000 0.361\nS 0.361 0.500 0.005\nS 0.639 0.644 0.639\nS 0.505 -0.000 0.861\nS 0.861 0.500 0.005\nS 0.995 0.356 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.33), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28751", "output": "3.22 3.22 34.05\n90 90 119\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 0.667 0.333 0.418\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.325\nS 0.333 0.667 0.704\nS 0.667 0.333 0.051\nS 0.667 0.333 0.142\nS 0.333 0.667 0.234\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4Zn3F14.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.26), 101 cm-1(0.65), 141 cm-1(0.43), 191 cm-1(0.87), 251 cm-1(1.0), 281 cm-1(0.37), 312 cm-1(0.46), 342 cm-1(0.39), 402 cm-1(0.64), 462 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58914", "output": "6.83 6.83 7.15\n90 90 59\nSr 0.006 0.000 0.469\nSr 0.339 0.333 0.232\nSr 0.672 0.667 0.232\nSr 0.006 -0.000 0.994\nZn 0.464 0.541 0.732\nZn 0.006 0.459 0.732\nZn 0.547 0.000 0.732\nF 0.765 0.240 0.732\nF 0.006 0.390 0.001\nF 0.396 0.610 0.001\nF 0.246 0.000 0.732\nF 0.739 0.267 0.232\nF 0.006 0.733 0.232\nF 0.006 0.760 0.732\nF 0.615 -0.000 0.462\nF 0.672 0.667 0.732\nF 0.339 0.333 0.732\nF 0.006 0.390 0.462\nF 0.396 0.610 0.462\nF 0.272 0.000 0.232\nF 0.615 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PtSe2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.72), 171 cm-1(0.48), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11200", "output": "3.74 5.68 11.29\n90 90 109\nNa 0.438 0.877 0.868\nNa 0.562 0.123 0.368\nNa 0.827 0.654 0.598\nNa 0.173 0.346 0.098\nPt 0.138 0.276 0.752\nPt 0.862 0.724 0.252\nSe 0.552 0.104 0.629\nSe 0.448 0.896 0.129\nSe 0.724 0.447 0.875\nSe 0.276 0.553 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InClO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 271 cm-1(0.75), 422 cm-1(0.34), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3837", "output": "3.58 4.12 8.09\n90 90 90\nIn 0.000 0.000 0.125\nIn 0.500 0.500 0.875\nCl 0.000 0.500 0.651\nCl 0.500 0.000 0.349\nO 0.500 0.000 0.954\nO 0.000 0.500 0.046"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33819", "output": "9.58 9.58 3.74\n90 90 120\nDy 0.333 0.667 0.750\nDy 0.667 0.333 0.250\nBr 0.206 0.413 0.250\nBr 0.587 0.794 0.250\nBr 0.206 0.794 0.250\nBr 0.794 0.587 0.750\nBr 0.413 0.206 0.750\nBr 0.794 0.206 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2H6Os.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 1457 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22690", "output": "5.71 5.71 5.71\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nH 0.217 0.783 0.783\nH 0.217 0.217 0.783\nH 0.217 0.783 0.217\nH 0.783 0.217 0.217\nH 0.783 0.783 0.217\nH 0.783 0.217 0.783\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlF4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.19), 322 cm-1(0.77), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22558", "output": "3.64 3.64 6.20\n90 90 90\nK 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nF 0.500 0.500 0.789\nF 0.500 0.500 0.211\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlInS2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.41), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51358", "output": "4.03 5.02 6.03\n99 100 105\nTl 0.990 0.750 0.820\nIn 0.779 0.268 0.209\nS 0.346 0.198 0.532\nS 0.385 0.785 0.439"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr4C2Cl5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.26), 201 cm-1(0.52), 382 cm-1(1.0), 553 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29629", "output": "3.89 7.87 9.69\n113 101 90\nPr 0.326 0.326 0.652\nPr 0.674 0.674 0.348\nPr 0.000 0.715 0.000\nPr -0.000 0.285 1.000\nC 0.459 0.459 0.919\nC 0.541 0.541 0.081\nCl 0.168 0.391 0.336\nCl 0.832 0.055 0.664\nCl 0.832 0.609 0.664\nCl 0.168 0.945 0.336\nCl 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVC2O6.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 271 cm-1(0.09), 1317 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47967", "output": "4.61 5.94 4.61\n112 60 112\nLi 0.500 0.500 0.500\nV 0.000 0.000 0.000\nC 0.254 0.762 0.254\nC 0.746 0.238 0.746\nO 0.014 0.240 0.772\nO 0.546 0.760 0.228\nO 0.228 0.760 0.986\nO 0.454 0.240 0.014\nO 0.986 0.760 0.546\nO 0.772 0.240 0.454"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IO2F.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.62), 271 cm-1(0.28), 322 cm-1(0.23), 472 cm-1(0.68), 603 cm-1(0.79), 653 cm-1(1.0), 714 cm-1(0.25), 754 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13066", "output": "5.33 5.72 7.67\n90 90 90\nI 0.291 0.395 0.667\nI 0.791 0.105 0.333\nI 0.709 0.895 0.833\nI 0.209 0.605 0.167\nO 0.399 0.338 0.448\nO 0.899 0.162 0.552\nO 0.601 0.838 0.052\nO 0.101 0.662 0.948\nO 0.573 0.552 0.743\nO 0.927 0.448 0.243\nO 0.427 0.052 0.757\nO 0.073 0.948 0.257\nF 0.379 0.321 0.083\nF 0.621 0.821 0.417\nF 0.879 0.179 0.917\nF 0.121 0.679 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5CrO5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.19), 271 cm-1(0.31), 332 cm-1(1.0), 462 cm-1(0.87), 523 cm-1(0.64), 593 cm-1(0.36), 744 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44828", "output": "4.03 5.07 5.60\n107 90 113\nLi 0.316 0.629 0.125\nLi 0.300 0.595 0.647\nLi 0.716 0.428 0.325\nLi 0.698 0.393 0.846\nLi 0.988 0.011 0.486\nCr 0.074 0.011 0.986\nO 0.854 0.728 0.153\nO 0.490 0.011 0.986\nO 0.843 0.704 0.676\nO 0.150 0.319 0.296\nO 0.137 0.294 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeAs.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.59), 291 cm-1(0.49), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2988", "output": "3.74 3.74 6.18\n90 90 90\nLi 0.500 0.000 0.351\nLi 0.000 0.500 0.649\nBe 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nAs 0.500 0.000 0.776\nAs 0.000 0.500 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeH2O2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.16), 724 cm-1(1.0), 754 cm-1(0.53), 834 cm-1(0.18), 985 cm-1(0.16), 1136 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52903", "output": "4.49 4.63 7.01\n90 90 90\nBe 0.961 0.196 0.873\nBe 0.539 0.804 0.373\nBe 0.461 0.304 0.127\nBe 0.039 0.696 0.627\nH 0.364 0.418 0.786\nH 0.136 0.582 0.286\nH 0.636 0.918 0.714\nH 0.864 0.082 0.214\nH 0.228 0.899 0.075\nH 0.772 0.399 0.425\nH 0.728 0.601 0.925\nH 0.272 0.101 0.575\nO 0.337 0.598 0.227\nO 0.821 0.605 0.447\nO 0.679 0.395 0.947\nO 0.321 0.895 0.553\nO 0.179 0.105 0.053\nO 0.837 0.902 0.773\nO 0.663 0.098 0.273\nO 0.163 0.402 0.727"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnBi2O6.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.15), 281 cm-1(1.0), 352 cm-1(0.88), 392 cm-1(0.72), 603 cm-1(0.91), 874 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10852", "output": "3.78 3.78 9.70\n90 90 90\nTi 0.500 0.500 0.212\nZn 0.500 0.500 0.736\nBi 0.000 0.000 0.527\nBi 0.000 0.000 -0.003\nO 0.500 0.500 0.390\nO 0.500 0.000 0.652\nO 0.000 0.500 0.152\nO 0.000 0.500 0.652\nO 0.500 0.500 0.939\nO 0.500 0.000 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbTe.\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-1345", "output": "4.46 4.46 4.46\n59 60 60\nYb 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCo3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.36), 402 cm-1(0.54), 422 cm-1(0.78), 482 cm-1(1.0), 553 cm-1(0.26), 593 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47545", "output": "5.67 5.67 9.17\n89 90 120\nNb 0.333 0.667 0.498\nNb 0.667 0.333 0.998\nCo 0.168 0.832 0.215\nCo 0.168 0.336 0.215\nCo 0.664 0.832 0.215\nCo 0.336 0.168 0.715\nCo 0.832 0.664 0.715\nCo 0.832 0.168 0.715\nO 0.838 0.676 0.102\nO 0.667 0.333 0.611\nO 0.517 0.034 0.829\nO 0.517 0.483 0.829\nO 0.676 0.838 0.602\nO 0.324 0.162 0.102\nO 0.483 0.517 0.329\nO 0.000 0.000 0.311\nO 0.162 0.324 0.602\nO -0.000 -0.000 0.811\nO 0.966 0.483 0.829\nO 0.333 0.667 0.111\nO 0.034 0.517 0.329\nO 0.162 0.838 0.602\nO 0.483 0.966 0.329\nO 0.838 0.162 0.102"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaRhO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.1), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1609", "output": "5.42 5.42 5.42\n33 33 33\nNa 0.000 0.000 0.000\nRh 0.500 0.500 0.500\nO 0.767 0.767 0.767\nO 0.233 0.233 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSeBr7.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.55), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5257", "output": "6.56 6.51 14.47\n90 101 90\nGa 0.334 -0.005 0.499\nGa 0.334 0.005 0.999\nSe 0.052 0.581 0.338\nSe 0.052 0.419 0.838\nBr 0.778 0.629 0.871\nBr 0.778 0.371 0.371\nBr 0.367 0.353 0.512\nBr 0.367 0.647 0.012\nBr 0.560 0.840 0.628\nBr 0.560 0.160 0.128\nBr 0.424 0.125 0.857\nBr 0.850 0.812 0.227\nBr -0.007 0.878 0.499\nBr -0.007 0.122 -0.001\nBr 0.195 0.372 0.232\nBr 0.195 0.628 0.732\nBr 0.424 0.875 0.357\nBr 0.850 0.188 0.727"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54897", "output": "4.36 4.36 10.67\n90 90 120\nZn 0.333 0.000 0.693\nZn 0.667 0.667 0.360\nZn -0.000 0.333 0.027\nTe 0.333 -0.000 0.443\nTe 0.000 0.333 0.777\nTe 0.667 0.667 0.110"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-5482", "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: Sm5AgS8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.21), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13374", "output": "7.33 7.33 7.33\n109 109 108\nSm 0.111 0.744 0.869\nSm 0.256 0.625 0.367\nSm 0.375 0.242 0.631\nSm 0.625 0.375 0.250\nSm 0.758 0.889 0.133\nAg 0.875 0.125 0.750\nS 0.992 0.852 0.498\nS 0.008 0.365 0.490\nS 0.148 0.146 0.140\nS 0.375 0.518 0.010\nS 0.482 0.992 0.857\nS 0.635 0.625 0.643\nS 0.506 0.008 0.360\nS 0.854 0.494 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGaBO4.\nThe space group number is: 37.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.2), 241 cm-1(0.2), 342 cm-1(0.15), 412 cm-1(0.26), 613 cm-1(0.25), 643 cm-1(0.38), 1196 cm-1(1.0), 1256 cm-1(0.7), 1276 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24911", "output": "5.90 8.34 8.82\n118 90 90\nCa 0.900 0.448 0.181\nCa 0.400 0.733 0.181\nCa 0.900 0.552 0.819\nCa 0.400 0.267 0.819\nGa 0.628 0.225 0.412\nGa 0.128 0.813 0.588\nGa 0.128 0.187 0.412\nGa 0.628 0.775 0.588\nB 0.358 0.652 0.785\nB 0.858 0.133 0.785\nB 0.358 0.348 0.215\nB 0.858 0.867 0.215\nO 0.167 0.719 0.743\nO 0.667 0.023 0.743\nO 0.883 0.310 0.544\nO 0.076 0.064 0.730\nO 0.667 0.977 0.257\nO 0.576 0.335 0.270\nO 0.383 0.234 0.544\nO 0.323 0.429 0.114\nO 0.076 0.936 0.270\nO 0.323 0.571 0.886\nO 0.823 0.315 0.886\nO 0.883 0.690 0.456\nO 0.823 0.685 0.114\nO 0.167 0.281 0.257\nO 0.383 0.766 0.456\nO 0.576 0.665 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeH3Cl.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 312 cm-1(0.68), 342 cm-1(0.31), 623 cm-1(0.5), 794 cm-1(0.93), 814 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12904", "output": "4.46 4.46 8.27\n90 90 104\nGe 0.559 0.559 0.953\nGe 0.441 0.441 0.453\nH 0.198 0.564 0.545\nH 0.802 0.436 0.045\nH 0.436 0.802 0.045\nH 0.564 0.198 0.545\nH 0.686 0.686 0.365\nH 0.314 0.314 0.865\nCl 0.831 0.831 0.750\nCl 0.169 0.169 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeTe.\nThe space group number is: 216.\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-1248", "output": "4.00 4.00 4.00\n60 60 60\nBe 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H6CNF.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 302 cm-1(1.0), 1015 cm-1(0.11), 1497 cm-1(0.09), 1588 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34311", "output": "5.13 5.13 5.13\n51 51 51\nH 0.226 0.615 0.226\nH 0.615 0.226 0.226\nH 0.657 0.657 0.253\nH 0.226 0.226 0.615\nH 0.253 0.657 0.657\nH 0.657 0.253 0.657\nC 0.494 0.494 0.494\nN 0.383 0.383 0.383\nF 0.992 0.992 0.992"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As4C3.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.59), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56106", "output": "4.63 4.63 4.63\n90 90 90\nAs 0.729 0.271 0.271\nAs 0.271 0.271 0.729\nAs 0.271 0.729 0.271\nAs 0.729 0.729 0.729\nC 0.000 0.000 0.500\nC 0.500 0.000 0.000\nC 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3TaGa3Si2O14.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.08), 151 cm-1(0.15), 181 cm-1(0.52), 261 cm-1(0.19), 281 cm-1(0.22), 422 cm-1(0.84), 503 cm-1(0.32), 573 cm-1(1.0), 603 cm-1(0.39), 633 cm-1(0.68), 824 cm-1(0.55), 884 cm-1(0.37), 945 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49240", "output": "8.36 8.36 5.12\n90 90 119\nSr 0.429 0.429 0.000\nSr 0.000 0.571 0.000\nSr 0.571 0.000 0.000\nTa 0.000 0.000 0.000\nGa 0.746 0.746 0.500\nGa 0.254 0.000 0.500\nGa 0.000 0.254 0.500\nSi 0.333 0.667 0.464\nSi 0.667 0.333 0.536\nO 0.692 0.526 0.672\nO 0.667 0.333 0.221\nO 0.333 0.667 0.779\nO 0.308 0.834 0.328\nO 0.166 0.474 0.328\nO 0.526 0.692 0.328\nO 0.094 0.871 0.769\nO 0.871 0.094 0.231\nO 0.222 0.129 0.231\nO 0.834 0.308 0.672\nO 0.129 0.222 0.769\nO 0.778 0.906 0.769\nO 0.906 0.778 0.231\nO 0.474 0.166 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 171 cm-1(1.0), 211 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36126", "output": "3.99 3.99 7.83\n75 75 60\nHo 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.733 0.733 0.802\nS 0.267 0.267 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.71), 271 cm-1(0.11), 905 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52572", "output": "2.98 2.98 6.48\n77 77 59\nLi 0.503 0.498 0.498\nAg 0.003 -0.003 0.998\nF 0.892 0.884 0.328\nF 0.115 0.111 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe space group number is: 152.\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-7804", "output": "4.24 4.24 5.13\n90 90 120\nSe 0.000 0.237 0.167\nSe 0.763 0.763 0.500\nSe 0.237 0.000 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSnO3.\nThe space group number is: 221.\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-37209", "output": "3.71 3.71 3.71\n90 90 90\nSi 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2TeSe2.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 251 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12912", "output": "7.36 7.36 7.49\n119 119 90\nGa 0.426 0.652 0.852\nGa 0.450 0.176 0.352\nGa 0.902 0.176 0.352\nGa 0.426 0.200 0.852\nTe 0.024 0.024 0.048\nTe 0.274 0.774 0.548\nSe 0.652 0.902 0.305\nSe 0.653 0.402 0.805\nSe 0.152 0.402 0.805\nSe 0.652 0.403 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSe.\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-1294", "output": "4.69 4.69 4.69\n60 60 59\nBa 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: LiBC.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.11), 402 cm-1(0.19), 1146 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63810", "output": "2.74 2.74 6.99\n90 90 119\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nB 0.333 0.667 0.750\nB 0.667 0.333 0.250\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCuSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 211 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53462", "output": "4.06 4.06 6.40\n90 90 120\nEr 0.000 0.000 0.488\nCu 0.667 0.333 0.874\nSe 0.333 0.667 0.756\nSe 0.667 0.333 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnO2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.3), 332 cm-1(0.16), 412 cm-1(0.43), 442 cm-1(1.0), 543 cm-1(0.36), 623 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8640", "output": "3.15 3.15 5.07\n93 86 126\nLi 0.676 0.324 0.414\nMn 0.981 0.019 0.975\nO 0.369 0.631 0.220\nO 0.640 0.360 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBN2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.21), 533 cm-1(1.0), 714 cm-1(0.54), 784 cm-1(0.88), 925 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36202", "output": "2.82 2.82 4.14\n90 90 90\nAl 0.500 0.500 0.500\nB 0.000 0.000 0.000\nN 0.500 0.000 0.210\nN 0.000 0.500 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3CuGeS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.36), 241 cm-1(1.0), 362 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25802", "output": "9.86 9.86 5.81\n90 90 120\nY 0.134 0.776 0.751\nY 0.776 0.642 0.251\nY 0.358 0.134 0.251\nY 0.642 0.866 0.751\nY 0.866 0.224 0.251\nY 0.224 0.358 0.751\nCu 0.000 0.000 0.195\nCu 0.000 0.000 0.695\nGe 0.667 0.333 0.832\nGe 0.333 0.667 0.332\nS 0.423 0.903 0.494\nS 0.160 0.261 0.215\nS 0.261 0.100 0.715\nS 0.577 0.097 0.994\nS 0.667 0.333 0.452\nS 0.739 0.900 0.215\nS 0.903 0.480 0.994\nS 0.097 0.520 0.494\nS 0.100 0.840 0.215\nS 0.900 0.160 0.715\nS 0.840 0.739 0.715\nS 0.480 0.577 0.494\nS 0.333 0.667 0.952\nS 0.520 0.423 0.994"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PH6NO4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.26), 392 cm-1(0.17), 553 cm-1(0.27), 1055 cm-1(0.23), 1146 cm-1(1.0), 1236 cm-1(0.11), 1487 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23958", "output": "6.47 6.47 6.47\n107 110 110\nP 0.500 0.750 0.250\nP 0.000 0.000 0.000\nH 0.102 0.727 0.125\nH 0.898 0.023 0.625\nH 0.602 0.875 0.977\nH 0.133 0.595 0.692\nH 0.367 0.212 0.809\nH 0.097 0.538 0.405\nH 0.398 0.375 0.273\nH 0.633 0.442 0.845\nH 0.903 0.308 0.441\nH 0.597 0.155 0.788\nH 0.403 0.191 0.558\nH 0.867 0.559 0.462\nN 0.500 0.250 0.750\nN 0.000 0.500 0.500\nO 0.936 0.736 0.974\nO 0.436 0.724 0.986\nO 0.064 0.037 0.799\nO 0.762 0.026 0.963\nO 0.238 0.201 0.264\nO 0.262 0.713 0.276\nO 0.738 0.014 0.451\nO 0.564 0.549 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiAs.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.48), 302 cm-1(0.18), 342 cm-1(1.0), 372 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4216", "output": "3.72 8.30 9.65\n105 90 102\nSi 0.131 0.262 0.416\nSi 0.869 0.738 0.584\nSi 0.238 0.476 0.292\nSi 0.762 0.524 0.708\nSi 0.567 0.133 0.089\nSi 0.433 0.867 0.911\nAs 0.153 0.305 0.045\nAs 0.847 0.695 0.955\nAs 0.163 0.326 0.675\nAs 0.837 0.674 0.325\nAs 0.536 0.073 0.324\nAs 0.464 0.927 0.676"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1435", "output": "4.21 4.21 4.21\n59 60 59\nLi 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nSi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Pb.\nThe space group number is: 225.\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-36396", "output": "5.34 5.34 5.34\n60 60 60\nCa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 302 cm-1(0.44), 382 cm-1(0.68), 432 cm-1(0.87), 693 cm-1(0.36), 814 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22573", "output": "3.76 6.42 6.61\n106 90 107\nTi 0.194 0.389 0.283\nTi 0.899 0.799 0.290\nTi 0.806 0.611 0.717\nTi 0.101 0.201 0.710\nO 0.942 0.883 0.629\nO 0.362 0.723 0.294\nO 0.867 0.734 0.996\nO 0.058 0.117 0.371\nO 0.264 0.528 0.652\nO 0.133 0.266 0.004\nO 0.736 0.472 0.348\nO 0.638 0.277 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBr3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12048", "output": "7.17 12.42 6.84\n90 110 90\nBi 0.500 0.334 0.000\nBi -0.000 0.834 -0.000\nBi 0.000 0.166 0.000\nBi 0.500 0.666 -0.000\nBr 0.248 0.168 0.743\nBr 0.254 0.500 0.736\nBr 0.253 0.331 0.258\nBr 0.247 0.831 0.742\nBr 0.246 -0.000 0.264\nBr 0.748 0.332 0.743\nBr 0.252 0.668 0.257\nBr 0.754 0.000 0.736\nBr 0.753 0.169 0.258\nBr 0.747 0.669 0.742\nBr 0.746 0.500 0.264\nBr 0.752 0.832 0.257"}, {"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-79329", "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: CaH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3714", "output": "3.59 3.59 4.83\n90 90 119\nCa 0.000 0.000 0.000\nH 0.667 0.333 0.443\nH 0.333 0.667 0.557\nO 0.667 0.333 0.240\nO 0.333 0.667 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UF5.\nThe space group number is: 87.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.09), 372 cm-1(0.79), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2151", "output": "4.49 5.04 5.04\n78 63 63\nU 0.000 0.000 0.000\nF 0.702 0.185 0.412\nF 0.500 0.000 -0.000\nF 0.298 0.815 0.588\nF 0.887 0.412 0.815\nF 0.113 0.588 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3VO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.28), 392 cm-1(0.08), 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42181", "output": "5.56 6.11 7.07\n90 90 90\nNa 0.512 0.845 0.000\nNa 0.010 0.674 0.245\nNa 0.510 0.326 0.255\nNa 0.012 0.155 0.500\nNa 0.510 0.326 0.745\nNa 0.010 0.674 0.755\nV 1.000 0.177 0.000\nV 0.500 0.823 0.500\nO 0.097 0.906 0.000\nO 0.689 0.180 0.000\nO 0.099 0.310 0.203\nO 0.599 0.690 0.297\nO 0.189 0.820 0.500\nO 0.597 0.094 0.500\nO 0.599 0.690 0.703\nO 0.099 0.310 0.797"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSe.\nThe space group number is: 12.\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-8490", "output": "11.90 4.17 4.71\n90 110 90\nIn 0.886 0.000 0.032\nIn 0.114 0.000 0.968\nIn 0.386 0.500 0.032\nIn 0.614 0.500 0.968\nSe 0.156 0.500 0.646\nSe 0.844 0.500 0.354\nSe 0.656 0.000 0.646\nSe 0.344 0.000 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2N2O.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.13), 251 cm-1(1.0), 291 cm-1(0.81), 382 cm-1(0.17), 412 cm-1(0.23), 442 cm-1(0.2), 472 cm-1(0.18), 503 cm-1(0.37), 573 cm-1(0.34), 603 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50775", "output": "3.26 7.03 8.17\n80 90 76\nHf 0.032 0.936 0.798\nHf 0.641 0.719 0.475\nHf 0.695 0.610 0.133\nHf 0.306 0.387 0.869\nHf 0.364 0.272 0.520\nHf 0.966 0.068 0.184\nN 0.536 0.928 0.646\nN 0.170 0.660 0.965\nN 0.121 0.759 0.293\nN 0.792 0.417 0.383\nN 0.876 0.247 0.728\nN 0.827 0.346 0.039\nO 0.215 0.570 0.624\nO 0.460 0.080 0.333\nO 0.499 0.002 0.010"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGeN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(1.0), 553 cm-1(0.63), 573 cm-1(1.0), 704 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9374", "output": "5.25 5.51 6.49\n90 90 90\nZn 1.000 0.584 0.875\nZn 0.500 0.916 0.375\nZn 0.500 0.416 0.125\nZn 1.000 0.084 0.625\nGe 0.000 0.077 0.125\nGe 0.500 0.923 0.875\nGe 0.500 0.423 0.625\nGe 0.000 0.577 0.375\nN 0.391 0.597 0.860\nN 0.891 0.403 0.140\nN 0.891 0.903 0.360\nN 0.391 0.097 0.640\nN 0.359 0.567 0.389\nN 0.359 0.067 0.111\nN 0.859 0.933 0.889\nN 0.859 0.433 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAl4S7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.13), 191 cm-1(0.13), 382 cm-1(0.57), 412 cm-1(1.0), 432 cm-1(0.73), 462 cm-1(0.65), 492 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27525", "output": "5.92 6.25 14.85\n90 90 90\nBa 0.488 0.336 0.500\nBa 0.988 0.664 0.000\nAl 0.088 0.828 0.381\nAl 0.072 0.314 0.748\nAl 0.572 0.686 0.752\nAl 0.588 0.172 0.119\nAl 0.588 0.172 0.881\nAl 0.088 0.828 0.619\nAl 0.072 0.314 0.252\nAl 0.572 0.686 0.248\nS 0.464 0.331 0.252\nS 0.964 0.669 0.248\nS 0.980 0.173 0.616\nS 0.480 0.827 0.884\nS 0.480 0.827 0.116\nS 0.980 0.173 0.384\nS 0.473 0.362 0.000\nS 0.469 0.809 0.617\nS 0.469 0.809 0.383\nS 0.969 0.191 0.117\nS 0.464 0.331 0.748\nS 0.973 0.638 0.500\nS 0.969 0.191 0.883\nS 0.964 0.669 0.752"}, {"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), 342 cm-1(0.36), 362 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29060", "output": "3.22 3.22 33.81\n90 90 120\nMo 0.333 0.667 0.469\nMo 0.666 0.333 0.279\nW 0.333 0.666 0.095\nW 0.667 0.334 0.660\nSe 0.667 0.333 0.419\nSe 0.667 0.334 0.520\nS 0.333 0.666 0.325\nS 0.334 0.667 0.707\nS 0.666 0.333 0.048\nS 0.666 0.333 0.141\nS 0.333 0.666 0.233\nS 0.334 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S2N.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.21), 312 cm-1(0.17), 352 cm-1(0.19), 432 cm-1(0.2), 563 cm-1(0.21), 603 cm-1(1.0), 925 cm-1(0.15), 995 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19004", "output": "11.18 11.18 3.77\n90 90 90\nS 0.150 0.358 0.329\nS 0.112 0.112 0.096\nS 0.612 0.388 0.596\nS 0.388 0.612 0.596\nS 0.888 0.888 0.096\nS 0.825 0.175 0.658\nS 0.175 0.825 0.658\nS 0.675 0.675 0.158\nS 0.325 0.325 0.158\nS 0.642 0.850 0.329\nS 0.350 0.858 0.829\nS 0.650 0.142 0.829\nS 0.850 0.642 0.329\nS 0.142 0.650 0.829\nS 0.858 0.350 0.829\nS 0.358 0.150 0.329\nN 0.745 0.428 0.659\nN 0.245 0.072 0.159\nN 0.755 0.928 0.159\nN 0.428 0.745 0.659\nN 0.572 0.255 0.659\nN 0.928 0.755 0.159\nN 0.255 0.572 0.659\nN 0.072 0.245 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiAsO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.28), 362 cm-1(0.56), 392 cm-1(0.29), 513 cm-1(0.31), 754 cm-1(0.95), 784 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11187", "output": "5.83 6.55 7.91\n90 90 116\nRb 0.058 0.115 0.848\nRb 0.942 0.885 0.348\nRb 0.604 0.207 0.498\nRb 0.396 0.793 0.998\nLi 0.797 0.593 0.769\nLi 0.203 0.407 0.269\nAs 0.689 0.378 0.056\nAs 0.311 0.622 0.556\nO 0.402 0.284 0.162\nO 0.598 0.716 0.662\nO 0.633 0.267 0.853\nO 0.367 0.733 0.353\nO 0.882 0.284 0.162\nO 0.118 0.716 0.662\nO 0.165 0.330 0.523\nO 0.835 0.670 0.023"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 171 cm-1(0.13), 362 cm-1(1.0), 492 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34892", "output": "3.91 3.91 6.63\n90 90 90\nY 0.500 0.000 0.169\nY 0.000 0.500 0.831\nCl 0.500 0.000 0.627\nCl 0.000 0.500 0.373\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2Se4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.29), 261 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28490", "output": "3.41 3.41 29.16\n90 90 119\nTe 0.334 0.667 0.411\nTe 0.333 0.667 0.282\nMo 0.333 0.666 0.110\nW 0.333 0.667 0.584\nW 0.667 0.334 0.347\nSe 0.666 0.333 0.054\nSe 0.667 0.333 0.527\nSe 0.666 0.333 0.167\nSe 0.667 0.334 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29633", "output": "4.29 4.29 34.37\n90 90 120\nCd 0.667 0.333 0.050\nCd 0.667 0.333 0.450\nCd 0.333 0.667 0.850\nCd 0.333 0.667 0.650\nCd 0.667 0.333 0.250\nI 0.000 0.000 0.600\nI 0.000 0.000 0.199\nI 0.667 0.333 0.900\nI 0.333 0.667 0.100\nI 0.000 0.000 -0.000\nI 0.667 0.333 0.701\nI 0.000 0.000 0.400\nI 0.333 0.667 0.300\nI 0.000 0.000 0.800\nI 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 472 cm-1(0.13), 1216 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45992", "output": "3.51 3.51 9.21\n89 89 120\nY 1.000 0.000 1.000\nY 0.000 1.000 0.500\nH 0.333 0.667 0.250\nH 0.667 0.333 0.750\nO 0.333 0.667 0.117\nO 0.333 0.667 0.383\nO 0.667 0.333 0.883\nO 0.667 0.333 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlP.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(0.08), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30519", "output": "7.76 7.76 4.62\n90 90 90\nAl 0.360 0.641 0.500\nAl 0.142 0.141 0.500\nAl 0.860 0.859 0.500\nAl 0.642 0.359 0.500\nP 0.155 0.846 0.500\nP 0.847 0.154 0.500\nP 0.655 0.654 0.500\nP 0.347 0.346 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmAgTe2.\nThe space group number is: 164.\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-1771", "output": "4.32 4.32 6.96\n90 90 120\nTm 0.000 0.000 0.000\nAg 0.000 0.000 0.500\nTe 0.667 0.333 0.252\nTe 0.333 0.667 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSbPd.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.11), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35756", "output": "4.72 4.72 4.72\n60 60 60\nTm 0.000 0.000 0.000\nSb 0.750 0.750 0.750\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaP.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4798", "output": "3.52 3.52 5.81\n107 107 90\nTa 0.875 0.625 0.250\nTa 0.125 0.375 0.750\nP 0.375 0.125 0.250\nP 0.625 0.875 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba7Cl2F12.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.64), 201 cm-1(1.0), 221 cm-1(0.76), 261 cm-1(0.29), 322 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34780", "output": "10.72 10.72 4.18\n90 90 120\nBa 0.889 0.591 0.000\nBa 0.597 0.711 0.500\nBa 0.114 0.403 0.500\nBa 0.289 0.886 0.500\nBa 0.409 0.298 0.000\nBa 0.702 0.111 0.000\nBa 0.000 0.000 0.000\nCl 0.667 0.333 0.500\nCl 0.333 0.667 0.000\nF 0.122 0.845 0.000\nF 0.432 0.063 0.000\nF 0.937 0.369 0.000\nF 0.631 0.568 0.000\nF 0.882 0.783 0.500\nF 0.386 0.436 0.500\nF 0.217 0.099 0.500\nF 0.564 0.950 0.500\nF 0.155 0.277 0.000\nF 0.050 0.614 0.500\nF 0.901 0.118 0.500\nF 0.723 0.878 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrOF3.\nThe space group number is: 76.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.09), 261 cm-1(0.28), 382 cm-1(0.12), 432 cm-1(0.3), 482 cm-1(0.68), 573 cm-1(0.65), 593 cm-1(1.0), 673 cm-1(0.37), 1095 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59181", "output": "5.17 5.17 8.92\n90 90 90\nCr 0.571 0.111 0.753\nCr 0.889 0.571 0.003\nCr 0.111 0.429 0.503\nCr 0.429 0.889 0.253\nO 0.314 0.078 0.840\nO 0.686 0.922 0.340\nO 0.922 0.314 0.090\nO 0.078 0.686 0.590\nF 0.576 0.848 0.629\nF 0.319 0.563 0.341\nF 0.681 0.437 0.841\nF 0.054 0.796 0.128\nF 0.424 0.152 0.129\nF 0.796 0.946 0.878\nF 0.563 0.681 0.091\nF 0.152 0.576 0.879\nF 0.437 0.319 0.591\nF 0.946 0.204 0.628\nF 0.204 0.054 0.378\nF 0.848 0.424 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ZnF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.5), 181 cm-1(1.0), 241 cm-1(0.41), 342 cm-1(0.54), 422 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3021", "output": "4.08 4.08 7.17\n106 106 90\nK 0.354 0.354 0.709\nK 0.646 0.646 0.291\nZn 0.000 0.000 0.000\nF 0.500 0.000 -0.000\nF -0.000 0.500 -0.000\nF 0.844 0.844 0.687\nF 0.156 0.156 0.313"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Te4.\nThe space group number is: 97.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 171 cm-1(1.0), 191 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22547", "output": "6.78 6.93 6.93\n76 60 60\nBa 0.750 -0.000 0.000\nGa 0.250 0.500 0.500\nGa 0.750 0.500 0.500\nTe 0.171 0.500 0.158\nTe 0.329 0.842 0.500\nTe 0.671 0.158 0.500\nTe 0.829 0.500 0.842"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoCl3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.67), 281 cm-1(1.0), 382 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5158", "output": "5.73 5.73 6.34\n99 99 115\nMo 0.133 0.867 0.000\nMo 0.867 0.133 -0.000\nCl 0.255 0.255 0.281\nCl 0.745 0.745 0.719\nCl 0.092 0.432 0.780\nCl 0.568 0.908 0.220\nCl 0.908 0.568 0.220\nCl 0.432 0.092 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSm2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.39), 201 cm-1(1.0), 221 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13321", "output": "7.34 7.34 7.34\n109 109 109\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nSm 0.122 0.750 0.872\nSm 0.250 0.622 0.372\nSm 0.378 0.250 0.628\nSm 0.750 0.878 0.128\nS 0.004 0.859 0.502\nS 0.002 0.357 0.498\nS 0.496 0.998 0.855\nS 0.141 0.143 0.145\nS 0.359 0.504 0.002\nS 0.643 0.641 0.645\nS 0.498 0.996 0.355\nS 0.857 0.502 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 342 cm-1(1.0), 462 cm-1(0.18), 533 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1234", "output": "4.00 4.00 4.13\n90 90 90\nBa 0.500 0.500 0.014\nTi 0.000 0.000 0.532\nO 0.500 0.000 0.494\nO 0.000 0.500 0.494\nO 0.000 0.000 0.979"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuSi2O5.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.19), 362 cm-1(0.35), 452 cm-1(0.39), 513 cm-1(0.12), 673 cm-1(0.19), 734 cm-1(0.16), 894 cm-1(1.0), 955 cm-1(0.36), 985 cm-1(0.66), 1005 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50456", "output": "5.69 4.93 8.01\n90 107 90\nLi 0.058 0.684 0.813\nLi 0.942 0.184 0.187\nCu 0.990 0.726 0.373\nCu 0.010 0.226 0.627\nSi 0.349 0.183 0.013\nSi 0.455 0.662 0.599\nSi 0.545 0.162 0.401\nSi 0.651 0.683 0.987\nO 0.678 0.714 0.787\nO 0.602 0.356 0.015\nO 0.534 0.840 0.451\nO 0.466 0.340 0.549\nO 0.107 0.294 0.871\nO 0.322 0.214 0.213\nO 0.185 0.735 0.615\nO 0.815 0.235 0.385\nO 0.398 0.856 0.985\nO 0.893 0.794 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 352 cm-1(1.0), 482 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30185", "output": "4.02 4.02 9.24\n90 90 90\nSm 0.000 0.500 0.124\nSm 0.500 0.000 0.876\nI 0.000 0.500 0.672\nI 0.500 0.000 0.328\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: Ag2HgI4.\nThe space group number is: 82.\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-3681", "output": "6.39 6.39 7.80\n114 114 90\nAg 0.250 0.750 0.500\nAg 0.500 0.500 -0.000\nHg 0.000 0.000 0.000\nI 0.863 0.906 0.272\nI 0.094 0.591 0.728\nI 0.409 0.366 0.272\nI 0.634 0.137 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaC2.\nThe space group number is: 166.\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-35776", "output": "3.90 3.90 3.90\n84 84 84\nBa 0.000 0.000 0.000\nC 0.585 0.585 0.585\nC 0.415 0.415 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPH2O5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.28), 201 cm-1(0.15), 302 cm-1(0.13), 382 cm-1(0.34), 452 cm-1(0.44), 563 cm-1(0.17), 593 cm-1(0.16), 874 cm-1(0.91), 915 cm-1(0.58), 985 cm-1(1.0), 1065 cm-1(0.91), 1548 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42301", "output": "4.78 5.62 8.22\n90 90 90\nLi 0.498 0.000 0.569\nLi -0.002 0.500 0.431\nMn 0.627 0.000 0.980\nMn 0.127 0.500 0.020\nP 0.189 0.000 0.227\nP 0.689 0.500 0.773\nH 0.666 0.640 0.215\nH 0.166 0.860 0.785\nH 0.166 0.140 0.785\nH 0.666 0.360 0.215\nO 0.834 0.721 0.857\nO 0.238 0.000 0.410\nO 0.875 0.000 0.188\nO 0.293 0.000 0.775\nO 0.334 0.221 0.143\nO 0.834 0.279 0.857\nO 0.793 0.500 0.225\nO 0.738 0.500 0.590\nO 0.375 0.500 0.812\nO 0.334 0.779 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdF4.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0), 623 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11152", "output": "5.42 5.42 5.56\n105 105 116\nPd 0.740 0.240 0.500\nPd 0.990 0.990 0.000\nF 0.971 0.736 0.175\nF 0.561 0.795 0.825\nF 0.031 0.297 0.323\nF 0.975 0.709 0.677\nF 0.047 0.281 0.823\nF 0.459 0.225 0.177\nF 0.545 0.811 0.325\nF 0.486 0.221 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 171 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-179", "output": "4.26 4.26 20.90\n90 90 119\nGe 0.000 0.000 0.000\nGe 0.333 0.667 0.333\nGe 0.667 0.333 0.667\nI 0.000 0.000 0.248\nI 0.000 0.000 0.752\nI 0.333 0.667 0.085\nI 0.667 0.333 0.915\nI 0.333 0.667 0.582\nI 0.667 0.333 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSnAu.\nThe space group number is: 216.\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-8508", "output": "4.50 4.50 4.50\n60 59 60\nMn 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: NaInS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 251 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1894", "output": "6.99 6.99 6.99\n31 31 31\nNa 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nS 0.741 0.741 0.741\nS 0.259 0.259 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.36), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28868", "output": "3.44 3.44 39.02\n89 90 120\nTe 0.333 0.667 0.329\nTe 0.333 0.667 0.705\nTe 0.333 0.667 0.234\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 0.667 0.333 0.052\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.136\nSe 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.83), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57806", "output": "4.96 4.96 4.96\n90 90 90\nAg 0.500 0.500 0.000\nAg 0.500 0.000 0.500\nAg 0.000 0.500 0.500\nS 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4ZnAs2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 121 cm-1(1.0), 312 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22668", "output": "9.56 9.56 9.56\n34 34 34\nK 0.384 0.384 0.384\nK 0.208 0.208 0.208\nK 0.792 0.792 0.792\nK 0.616 0.616 0.616\nZn 0.000 0.000 0.000\nAs 0.086 0.086 0.086\nAs 0.914 0.914 0.914"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8SiO6.\nThe space group number is: 185.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.18), 342 cm-1(0.16), 422 cm-1(0.48), 503 cm-1(1.0), 573 cm-1(0.25), 774 cm-1(0.09), 834 cm-1(0.23), 884 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24767", "output": "5.41 5.41 10.60\n90 90 120\nLi 0.000 0.691 0.730\nLi 0.309 -0.000 0.230\nLi 0.691 0.000 0.730\nLi 0.309 0.309 0.730\nLi 0.605 0.605 0.871\nLi 0.605 0.000 0.371\nLi 0.000 0.605 0.371\nLi -0.000 0.395 0.871\nLi -0.000 0.309 0.230\nLi 0.395 0.395 0.371\nLi 0.667 0.333 0.588\nLi 0.333 0.667 0.088\nLi 0.667 0.333 0.088\nLi 0.333 0.667 0.588\nLi 0.691 0.691 0.230\nLi 0.395 -0.000 0.871\nSi 0.000 0.000 0.500\nSi 0.000 0.000 0.000\nO 0.291 -0.000 0.047\nO 0.291 0.291 0.547\nO 0.709 0.709 0.047\nO 0.333 0.667 0.281\nO 0.667 0.333 0.281\nO 0.709 0.000 0.547\nO 0.000 0.000 0.342\nO 0.000 0.000 0.842\nO 0.000 0.709 0.547\nO -0.000 0.291 0.047\nO 0.333 0.667 0.781\nO 0.667 0.333 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCoSn.\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-78857", "output": "4.22 4.22 4.22\n60 60 60\nNb 0.500 0.500 0.500\nCo 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThNCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.06), 161 cm-1(0.07), 372 cm-1(1.0), 553 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3936", "output": "4.11 4.11 6.95\n90 90 90\nTh 0.500 0.000 0.834\nTh 0.000 0.500 0.166\nN 0.500 0.500 0.000\nN 0.000 0.000 0.000\nCl 0.000 0.500 0.620\nCl 0.500 0.000 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.84), 412 cm-1(0.81), 472 cm-1(0.55), 503 cm-1(0.93), 533 cm-1(1.0), 563 cm-1(0.38), 663 cm-1(0.73), 714 cm-1(0.91), 764 cm-1(0.69), 884 cm-1(0.59), 965 cm-1(0.4), 1065 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29795", "output": "5.06 5.21 5.84\n59 54 59\nAl 0.668 0.668 0.992\nAl 0.340 0.321 0.006\nH 0.817 0.174 0.567\nH 0.191 0.816 0.430\nH 0.214 0.369 0.611\nH 0.794 0.620 0.387\nH 0.298 0.876 0.744\nH 0.710 0.114 0.254\nO 0.747 0.068 0.779\nO 0.261 0.921 0.219\nO 0.117 0.452 0.772\nO 0.891 0.538 0.225\nO 0.493 0.693 0.763\nO 0.514 0.296 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTe2Br6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.2), 101 cm-1(0.45), 141 cm-1(0.33), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5662", "output": "6.78 7.06 12.53\n85 82 85\nTa 0.793 0.324 0.818\nTa 0.207 0.676 0.182\nTe 0.253 0.157 0.528\nTe 0.747 0.843 0.472\nTe 0.427 0.845 0.631\nTe 0.573 0.155 0.369\nBr 0.484 0.149 0.863\nBr 0.516 0.851 0.137\nBr 0.698 0.406 0.620\nBr 0.302 0.594 0.380\nBr 0.884 0.525 0.253\nBr 0.960 0.006 0.744\nBr 0.040 0.994 0.256\nBr 0.378 0.369 0.130\nBr 0.094 0.754 0.005\nBr 0.906 0.246 0.995\nBr 0.116 0.475 0.747\nBr 0.622 0.631 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHoSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.3), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37167", "output": "4.10 4.10 7.30\n73 73 60\nNa 0.500 0.500 0.500\nHo 0.000 0.000 0.000\nSe 0.744 0.744 0.769\nSe 0.256 0.256 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 342 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29096", "output": "3.31 3.31 35.03\n90 90 119\nTe 0.667 0.333 0.040\nTe 0.667 0.333 0.149\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 0.656\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.518\nS 0.333 0.667 0.326\nS 0.333 0.667 0.700\nS 0.333 0.667 0.239\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CdPb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 161 cm-1(0.39), 241 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16477", "output": "4.92 4.92 4.92\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nCd 0.750 0.750 0.750\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiPCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.07), 302 cm-1(0.13), 392 cm-1(0.26), 442 cm-1(1.0), 533 cm-1(0.43), 573 cm-1(0.58), 603 cm-1(0.26), 774 cm-1(0.17), 995 cm-1(0.95), 1065 cm-1(0.48), 1095 cm-1(0.65), 1166 cm-1(0.81), 1236 cm-1(0.64), 1759 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45961", "output": "4.95 6.01 8.45\n90 93 90\nLi 0.777 0.470 0.182\nLi 0.223 0.970 0.818\nSi 0.215 0.253 0.337\nSi 0.785 0.753 0.663\nP 0.268 0.758 0.432\nP 0.732 0.258 0.568\nC 0.290 0.249 0.071\nC 0.710 0.749 0.929\nO 0.524 0.764 0.807\nO 0.791 0.461 0.672\nO 0.801 0.054 0.672\nO 0.099 0.762 0.580\nO 0.428 0.254 0.509\nO 0.572 0.754 0.491\nO 0.476 0.264 0.193\nO 0.199 0.554 0.328\nO 0.209 0.961 0.328\nO 0.950 0.755 0.866\nO 0.050 0.255 0.134\nO 0.665 0.724 0.069\nO 0.901 0.262 0.420\nO 0.335 0.224 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBrO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 322 cm-1(0.08), 382 cm-1(0.1), 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3549", "output": "4.38 4.38 4.38\n85 85 85\nK 0.019 0.019 0.019\nBr 0.506 0.506 0.506\nO 0.122 0.569 0.569\nO 0.569 0.569 0.122\nO 0.569 0.122 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAgSe2.\nThe space group number is: 19.\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-11074", "output": "4.22 6.77 13.74\n90 90 90\nHo 0.715 0.293 0.373\nHo 0.215 0.207 0.627\nHo 0.285 0.793 0.127\nHo 0.785 0.707 0.873\nAg 0.008 0.708 0.628\nAg 0.992 0.208 0.872\nAg 0.508 0.792 0.372\nAg 0.492 0.292 0.128\nSe 0.223 0.491 0.474\nSe 0.723 0.009 0.526\nSe 0.777 0.991 0.026\nSe 0.277 0.509 0.974\nSe 0.216 0.087 0.274\nSe 0.284 0.913 0.774\nSe 0.784 0.587 0.226\nSe 0.716 0.413 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSmTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.58), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37155", "output": "4.48 4.48 7.91\n73 73 60\nNa 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nTe 0.753 0.753 0.740\nTe 0.247 0.247 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KrF2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.07), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24447", "output": "4.58 4.58 5.74\n90 90 90\nKr 0.000 0.000 0.000\nKr 0.500 0.500 0.500\nF 0.199 0.801 0.500\nF 0.301 0.301 0.000\nF 0.699 0.699 0.000\nF 0.801 0.199 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn3As4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.39), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56488", "output": "5.85 5.85 5.85\n90 90 90\nSn 0.000 0.000 0.000\nSn 0.000 0.500 0.500\nSn 0.500 0.000 0.500\nAs 0.288 0.288 0.788\nAs 0.712 0.712 0.788\nAs 0.712 0.288 0.212\nAs 0.288 0.712 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSnAu.\nThe space group number is: 216.\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-15536", "output": "4.68 4.68 4.68\n60 59 59\nLu 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: RbAlF4.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 241 cm-1(0.1), 322 cm-1(1.0), 573 cm-1(0.69), 653 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57785", "output": "5.14 5.14 6.32\n90 90 90\nRb 0.500 0.000 0.500\nRb 0.000 0.500 0.500\nAl 0.500 0.500 0.000\nAl 0.000 0.000 0.000\nF 0.500 0.500 0.282\nF 0.000 0.000 0.718\nF 0.500 0.500 0.718\nF 0.000 0.000 0.282\nF 0.200 0.700 0.000\nF 0.300 0.200 0.000\nF 0.700 0.800 0.000\nF 0.800 0.300 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2YSnO5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.16), 221 cm-1(0.43), 291 cm-1(0.61), 342 cm-1(1.0), 402 cm-1(0.67), 462 cm-1(0.33), 573 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9946", "output": "5.86 6.07 8.64\n109 107 92\nCa 0.344 0.798 0.727\nCa 0.109 0.611 0.234\nCa 0.632 0.116 0.216\nCa 0.808 0.241 0.716\nY 0.714 0.664 0.455\nY 0.210 0.184 0.472\nSn 0.481 0.463 0.965\nSn 0.005 0.928 0.986\nO 0.801 0.594 0.944\nO 0.352 0.789 0.016\nO 0.973 0.416 0.369\nO 0.963 0.884 0.730\nO 0.566 0.358 0.505\nO 0.208 0.372 0.732\nO 0.414 0.873 0.495\nO 0.609 0.144 0.910\nO 0.884 0.901 0.351\nO 0.435 0.439 0.179"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3OsI3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.53), 121 cm-1(1.0), 161 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56606", "output": "9.24 4.34 12.56\n90 93 90\nPr 0.687 0.750 0.880\nPr 0.882 0.250 0.663\nPr 0.313 0.250 0.120\nPr 0.901 0.250 0.112\nPr 0.118 0.750 0.337\nPr 0.099 0.750 0.888\nOs 0.889 0.250 0.879\nOs 0.111 0.750 0.121\nI 0.394 0.250 0.864\nI 0.140 0.750 0.617\nI 0.606 0.750 0.136\nI 0.375 0.250 0.380\nI 0.625 0.750 0.620\nI 0.860 0.250 0.383"}, {"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-81991", "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: TmTaO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.27), 211 cm-1(1.0), 291 cm-1(0.61), 342 cm-1(0.5), 392 cm-1(0.29), 462 cm-1(0.79), 663 cm-1(0.8), 714 cm-1(0.26), 884 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45968", "output": "3.84 7.89 5.38\n90 90 104\nTm 0.197 0.394 0.123\nTm 0.803 0.606 0.623\nTa 0.414 0.828 0.190\nTa 0.586 0.172 0.690\nO 0.101 0.203 0.754\nO 0.297 0.595 0.413\nO 0.332 0.664 0.910\nO 0.477 0.955 0.526\nO 0.523 0.045 0.026\nO 0.668 0.336 0.410\nO 0.703 0.405 0.913\nO 0.899 0.797 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyAgTe2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2322", "output": "7.09 7.09 4.69\n90 90 90\nDy 0.500 0.000 0.187\nDy 0.000 0.500 0.813\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.203 0.297 0.295\nTe 0.703 0.203 0.705\nTe 0.797 0.703 0.295\nTe 0.297 0.797 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScPS4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.2), 231 cm-1(0.92), 281 cm-1(0.79), 322 cm-1(0.31), 492 cm-1(0.93), 523 cm-1(0.55), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4510", "output": "6.24 6.47 6.65\n85 88 81\nSc 0.795 0.303 0.935\nSc 0.205 0.697 0.065\nP 0.691 0.735 0.193\nP 0.309 0.265 0.807\nS 0.578 0.238 0.630\nS 0.422 0.762 0.370\nS 0.885 0.963 0.219\nS 0.115 0.037 0.781\nS 0.596 0.718 0.899\nS 0.404 0.282 0.101\nS 0.918 0.470 0.256\nS 0.082 0.530 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaH3Pd.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.07), 251 cm-1(1.0), 583 cm-1(0.34), 1347 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41970", "output": "6.07 6.07 6.15\n90 90 120\nBa 0.333 0.667 0.250\nBa 0.667 0.333 0.750\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nH 0.833 0.167 0.250\nH 0.334 0.167 0.250\nH 0.833 0.666 0.250\nH 0.167 0.334 0.750\nH 0.666 0.833 0.750\nH 0.167 0.833 0.750\nPd 0.667 0.333 0.250\nPd 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHClO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.41), 181 cm-1(0.37), 291 cm-1(0.76), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3723", "output": "4.15 4.15 9.94\n90 90 120\nSr 0.333 0.667 0.196\nSr 0.667 0.333 0.696\nH 0.000 0.000 0.863\nH 0.000 0.000 0.363\nCl 0.667 0.333 0.008\nCl 0.333 0.667 0.508\nO 0.000 0.000 0.264\nO 0.000 0.000 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 231 cm-1(0.21), 261 cm-1(0.12), 543 cm-1(0.08), 683 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30604", "output": "3.71 5.34 5.34\n50 69 69\nSb 0.000 0.000 0.000\nF 0.500 0.765 0.235\nF 0.500 0.235 0.765\nF 0.789 0.211 0.211\nF 0.211 0.789 0.789\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1195", "output": "3.27 3.27 5.29\n90 90 120\nZn 0.667 0.333 0.499\nZn 0.333 0.667 0.999\nO 0.667 0.333 0.121\nO 0.333 0.667 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2O3.\nThe space group number is: 191.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 302 cm-1(0.35), 352 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13971", "output": "6.23 6.23 3.22\n90 90 120\nNd 0.667 0.333 0.500\nNd 0.333 0.667 0.500\nO 0.500 1.000 0.000\nO 1.000 0.500 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.69), 151 cm-1(0.54), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8243", "output": "4.00 4.00 5.79\n89 89 90\nBi 0.747 0.252 0.781\nBi 0.247 0.752 0.215\nO 0.247 0.252 0.998\nO 0.747 0.752 0.998\nF 0.247 0.252 0.498\nF 0.747 0.752 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBr.\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-40117", "output": "4.41 4.41 4.41\n60 60 60\nAg 0.000 0.000 0.000\nBr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAlSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.07), 372 cm-1(0.31), 864 cm-1(1.0), 1226 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54869", "output": "4.35 4.35 5.25\n90 90 120\nBa 0.000 0.000 0.999\nAl 0.667 0.333 0.535\nSi 0.333 0.667 0.455\nH 0.667 0.333 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiOF2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.5), 231 cm-1(0.2), 271 cm-1(0.14), 392 cm-1(0.22), 432 cm-1(0.21), 462 cm-1(0.47), 533 cm-1(1.0), 884 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30178", "output": "4.97 9.13 5.07\n90 119 90\nTi -0.123 0.437 0.809\nTi 0.431 0.183 0.809\nTi 0.569 0.683 0.191\nTi 0.123 0.937 0.191\nO 0.194 0.060 0.500\nO 0.149 0.310 0.799\nO 0.851 0.810 0.201\nO 0.806 0.560 0.500\nF 0.444 0.067 0.129\nF 0.185 0.553 0.128\nF 0.205 0.810 -0.089\nF 0.520 0.310 0.541\nF 0.480 0.810 0.459\nF 0.795 0.310 0.089\nF 0.815 0.053 0.872\nF 0.556 0.567 -0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K6HgS4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 221 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21265", "output": "10.02 10.02 7.60\n90 90 120\nK 0.298 0.149 0.296\nK 0.149 0.298 0.796\nK 0.702 0.851 0.796\nK 0.851 0.702 0.296\nK 0.851 0.149 0.296\nK 0.149 0.851 0.796\nK 0.472 0.945 0.123\nK 0.528 0.055 0.623\nK 0.528 0.472 0.623\nK 0.472 0.528 0.123\nK 0.945 0.472 0.623\nK 0.055 0.528 0.123\nHg 0.667 0.333 -0.001\nHg 0.333 0.667 0.499\nS 0.811 0.189 0.894\nS 0.623 0.811 0.394\nS 0.811 0.623 0.894\nS 0.189 0.377 0.394\nS 0.377 0.189 0.894\nS 0.667 0.333 0.349\nS 0.333 0.667 0.849\nS 0.189 0.811 0.394"}, {"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(0.72), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29157", "output": "3.35 3.35 34.80\n90 90 119\nTe 0.334 0.668 0.718\nTe 0.333 0.666 0.608\nMo 0.333 0.667 0.098\nMo 0.333 0.667 0.462\nW 0.667 0.333 0.280\nW 0.667 0.333 0.663\nSe 0.666 0.333 0.050\nSe 0.666 0.333 0.415\nSe 0.667 0.334 0.146\nSe 0.667 0.334 0.510\nS 0.334 0.667 0.324\nS 0.333 0.666 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn5O3F5.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.15), 231 cm-1(0.69), 291 cm-1(0.89), 342 cm-1(0.57), 382 cm-1(1.0), 432 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46693", "output": "6.27 6.27 6.27\n60 60 60\nMn 0.371 0.371 0.371\nMn 0.381 0.381 0.886\nMn 0.381 0.886 0.381\nMn 0.886 0.381 0.381\nMn 0.979 0.979 0.979\nO 0.131 0.592 0.131\nO 0.131 0.131 0.592\nO 0.592 0.131 0.131\nF 0.122 0.122 0.122\nF 0.183 0.611 0.611\nF 0.611 0.611 0.183\nF 0.611 0.183 0.611\nF 0.619 0.619 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78748", "output": "4.86 4.86 4.86\n59 60 59\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.23), 422 cm-1(0.53), 503 cm-1(1.0), 613 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9743", "output": "5.06 5.44 6.38\n90 90 90\nLi 0.001 0.582 0.875\nLi 0.501 0.918 0.375\nLi 0.001 0.082 0.625\nLi 0.501 0.418 0.125\nGa 0.004 0.584 0.374\nGa 0.504 0.416 0.626\nGa 0.504 0.916 0.874\nGa 0.004 0.084 0.126\nO 0.376 0.072 0.115\nO 0.376 0.572 0.385\nO 0.876 0.928 0.885\nO 0.876 0.428 0.615\nO 0.892 0.411 0.135\nO 0.392 0.589 0.865\nO 0.392 0.089 0.635\nO 0.892 0.911 0.365"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 1025 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12063", "output": "2.89 2.89 10.91\n90 90 120\nCo 0.667 0.333 0.750\nCo 0.333 0.667 0.250\nO 0.333 0.667 0.395\nO 0.667 0.333 0.895\nO 0.333 0.667 0.105\nO 0.667 0.333 0.605"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 231 cm-1(0.65), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1456", "output": "6.98 6.98 6.98\n34 34 34\nBa 0.500 0.500 0.500\nHg 0.000 0.000 0.000\nO 0.899 0.899 0.899\nO 0.101 0.101 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSiO4.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.27), 462 cm-1(0.19), 724 cm-1(0.07), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57444", "output": "5.35 5.35 11.09\n90 90 120\nLi 0.000 0.000 0.833\nLi 0.000 0.000 0.167\nLi 0.000 0.000 0.500\nAl 0.500 0.500 0.833\nAl -0.000 0.500 0.167\nAl 0.500 -0.000 0.500\nSi -0.000 0.500 0.667\nSi 0.500 -0.000 0.000\nSi 0.500 0.500 0.333\nO 0.214 0.815 0.085\nO 0.214 0.398 0.249\nO 0.398 0.185 0.915\nO 0.185 0.398 0.751\nO 0.815 0.602 0.751\nO 0.602 0.786 0.418\nO 0.398 0.214 0.418\nO 0.185 0.786 0.582\nO 0.815 0.214 0.582\nO 0.786 0.185 0.085\nO 0.786 0.602 0.249\nO 0.602 0.815 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B4CCl6O.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 653 cm-1(0.09), 844 cm-1(0.5), 925 cm-1(1.0), 1015 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32398", "output": "6.72 6.72 6.72\n107 107 107\nB 0.059 0.321 0.321\nB 0.321 0.321 0.059\nB 0.303 0.303 0.303\nB 0.321 0.059 0.321\nC 0.505 0.505 0.505\nCl 0.073 0.547 0.547\nCl 0.786 0.114 0.114\nCl 0.114 0.114 0.786\nCl 0.114 0.786 0.114\nCl 0.547 0.073 0.547\nCl 0.547 0.547 0.073\nO 0.659 0.659 0.659"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbVF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 201 cm-1(0.51), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25876", "output": "4.19 4.19 4.19\n90 90 90\nRb 0.000 0.000 0.000\nV 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPdF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.13), 372 cm-1(0.41), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2676", "output": "5.38 5.38 5.38\n54 54 54\nMg 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nF 0.393 0.097 0.758\nF 0.097 0.758 0.393\nF 0.242 0.607 0.903\nF 0.903 0.242 0.607\nF 0.607 0.903 0.242\nF 0.758 0.393 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3HfF7.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.06), 101 cm-1(0.11), 181 cm-1(0.19), 221 cm-1(0.48), 251 cm-1(0.69), 291 cm-1(0.43), 352 cm-1(0.18), 432 cm-1(1.0), 452 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31151", "output": "5.43 5.43 6.21\n113 113 91\nNa 0.238 0.775 0.509\nNa 0.484 0.484 0.954\nNa 0.775 0.238 0.509\nHf 0.953 0.953 0.972\nF 0.146 0.146 0.838\nF 0.106 0.644 0.773\nF 0.330 0.981 0.250\nF 0.644 0.106 0.773\nF 0.624 0.624 0.709\nF 0.981 0.330 0.250\nF 0.844 0.844 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTa2O6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 181 cm-1(0.92), 302 cm-1(0.42), 332 cm-1(0.31), 372 cm-1(0.4), 442 cm-1(0.17), 513 cm-1(0.46), 563 cm-1(0.85), 613 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9226", "output": "5.53 5.18 7.55\n90 90 90\nMg 0.177 0.466 0.250\nMg 0.823 0.966 0.750\nTa 0.739 0.490 0.002\nTa 0.261 0.990 0.998\nTa 0.261 0.990 0.502\nTa 0.739 0.490 0.498\nO 0.728 0.351 0.750\nO 0.272 0.851 0.250\nO 0.435 0.322 0.068\nO 0.565 0.822 0.932\nO 0.977 0.225 0.441\nO 0.977 0.225 0.059\nO 0.023 0.725 0.941\nO 0.789 0.598 0.250\nO 0.565 0.822 0.568\nO 0.435 0.322 0.432\nO 0.023 0.725 0.559\nO 0.211 0.098 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCuO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.11), 312 cm-1(0.14), 573 cm-1(1.0), 633 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8060", "output": "2.78 3.51 5.41\n84 75 66\nNa 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.339 0.094 0.228\nO 0.661 0.906 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.11), 312 cm-1(1.0), 593 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49817", "output": "6.08 6.08 6.08\n33 33 33\nHo 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.106 0.106 0.106\nO 0.894 0.894 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.37), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-192", "output": "3.10 3.10 12.33\n104 97 59\nCr 0.000 0.000 0.000\nCr -0.000 0.500 0.500\nS 0.334 0.456 0.122\nS 0.334 0.956 0.622\nS 0.666 0.044 0.378\nS 0.666 0.544 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSbRu.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 201 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18867", "output": "4.35 4.35 4.35\n60 60 60\nTi 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: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.11), 241 cm-1(0.47), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29154", "output": "3.29 3.29 34.37\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.467\nW 0.667 0.333 0.281\nW 0.667 0.333 0.660\nSe 0.334 0.667 0.709\nSe 0.666 0.333 0.046\nSe 0.666 0.333 0.418\nSe 0.667 0.334 0.144\nSe 0.667 0.334 0.516\nSe 0.333 0.666 0.611\nS 0.334 0.667 0.326\nS 0.333 0.666 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 503 cm-1(1.0), 573 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36846", "output": "5.72 5.72 5.85\n100 100 105\nRb 0.646 0.354 0.250\nRb 0.354 0.646 0.750\nAg 0.000 0.000 0.000\nAg 0.000 -0.000 0.500\nO 0.151 0.250 0.322\nO 0.250 0.151 0.822\nO 0.849 0.750 0.678\nO 0.750 0.849 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CoO3F.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.98), 442 cm-1(1.0), 613 cm-1(0.2), 663 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42605", "output": "5.30 5.30 6.66\n90 90 94\nLi 0.165 0.840 0.496\nLi 0.160 0.835 0.996\nLi 0.585 0.895 0.240\nLi 0.105 0.415 0.740\nLi 0.415 0.105 0.740\nLi 0.895 0.585 0.240\nLi 0.835 0.160 0.996\nLi 0.840 0.165 0.496\nCo 0.382 0.382 0.320\nCo 0.618 0.618 0.820\nO 0.267 0.681 0.248\nO 0.319 0.733 0.748\nO 0.792 0.792 0.013\nO 0.208 0.208 0.513\nO 0.733 0.319 0.748\nO 0.681 0.267 0.248\nF 0.189 0.189 0.949\nF 0.811 0.811 0.449"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.15), 472 cm-1(0.08), 613 cm-1(1.0), 774 cm-1(0.5), 1106 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29860", "output": "2.93 3.21 4.59\n90 93 123\nMn 0.000 0.067 0.000\nH 0.626 0.380 0.558\nH 0.374 0.755 0.442\nO 0.675 0.405 0.772\nO 0.325 0.730 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29143", "output": "3.31 3.31 34.58\n89 90 119\nTe 0.667 0.333 0.036\nTe 0.667 0.333 0.147\nMo 0.333 0.667 0.092\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.287\nW 0.667 0.333 0.655\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.518\nS 0.333 0.667 0.331\nS 0.333 0.667 0.700\nS 0.333 0.667 0.242\nS 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrPr2Se4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 151 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13373", "output": "7.86 7.86 7.86\n109 109 109\nSr 0.125 0.750 0.875\nSr 0.375 0.250 0.625\nPr 0.250 0.627 0.377\nPr 0.623 0.373 0.250\nPr 0.750 0.873 0.123\nPr 0.877 0.127 0.750\nSe 0.145 0.152 0.146\nSe 0.507 1.000 0.354\nSe 0.355 0.500 0.007\nSe 0.507 0.000 0.855\nSe 0.646 0.652 0.645\nSe 0.993 0.848 0.493\nSe 0.854 0.500 0.007\nSe 0.993 0.348 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 201 cm-1(0.15), 281 cm-1(1.0), 593 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1783", "output": "6.14 6.14 6.14\n35 35 35\nPr 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: Li5MnO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 131 cm-1(0.17), 181 cm-1(0.13), 261 cm-1(0.1), 392 cm-1(0.22), 482 cm-1(1.0), 553 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44243", "output": "4.96 5.07 7.27\n90 90 90\nLi 0.940 0.079 0.326\nLi 0.275 0.419 0.815\nLi 0.275 0.419 0.185\nLi 0.440 0.921 0.826\nLi 0.440 0.921 0.174\nLi 0.230 0.668 0.500\nLi 0.775 0.581 0.315\nLi 0.775 0.581 0.685\nLi 0.940 0.079 0.674\nLi 0.730 0.332 0.000\nMn 0.981 0.846 0.000\nMn 0.481 0.154 0.500\nO 0.100 0.757 0.759\nO 0.632 0.700 0.000\nO 0.620 0.809 0.500\nO 0.600 0.243 0.259\nO 0.600 0.243 0.741\nO 0.132 0.300 0.500\nO 0.120 0.191 0.000\nO 0.100 0.757 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.24), 1055 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58345", "output": "5.10 5.10 5.60\n90 90 120\nSi 0.500 0.500 0.833\nSi 0.500 -0.000 0.500\nSi -0.000 0.500 0.167\nO 0.416 0.208 0.667\nO 0.208 0.416 0.000\nO 0.208 0.792 0.333\nO 0.584 0.792 0.667\nO 0.792 0.584 0.000\nO 0.792 0.208 0.333"}, {"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-29534", "output": "4.29 4.29 41.28\n90 90 120\nCd 0.667 0.333 0.708\nCd 0.333 0.667 0.875\nCd 0.333 0.667 0.542\nCd 0.333 0.667 0.042\nCd 0.333 0.667 0.375\nCd 0.000 0.000 0.208\nI 0.667 0.333 0.084\nI 0.333 0.667 0.166\nI 0.000 0.000 0.666\nI 0.667 0.333 0.250\nI 0.667 0.333 0.917\nI 0.000 0.000 0.333\nI 0.667 0.333 0.417\nI 0.333 0.667 0.750\nI 0.667 0.333 0.584\nI 0.000 0.000 0.833\nI 0.000 0.000 -0.000\nI 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb7Br2F12.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.19), 80 cm-1(1.0), 161 cm-1(0.65), 181 cm-1(0.4), 241 cm-1(0.2), 302 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59062", "output": "10.37 10.37 4.01\n90 90 120\nPb 0.897 0.306 0.000\nPb 0.604 0.893 0.500\nPb 0.289 0.396 0.500\nPb 0.107 0.711 0.500\nPb 0.694 0.591 0.000\nPb 0.409 0.103 0.000\nPb 0.000 0.000 0.000\nBr 0.333 0.667 0.000\nBr 0.667 0.333 0.500\nF 0.158 0.883 0.000\nF 0.946 0.568 0.000\nF 0.432 0.379 0.000\nF 0.621 0.054 0.000\nF 0.876 0.085 0.500\nF 0.042 0.428 0.500\nF 0.915 0.791 0.500\nF 0.572 0.614 0.500\nF 0.117 0.275 0.000\nF 0.386 0.958 0.500\nF 0.209 0.124 0.500\nF 0.725 0.842 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2PbSe4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.72), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53457", "output": "7.86 7.86 7.86\n109 109 109\nPr 0.117 0.750 0.867\nPr 0.250 0.617 0.367\nPr 0.383 0.250 0.633\nPr 0.750 0.883 0.133\nPb 0.625 0.375 0.250\nPb 0.875 0.125 0.750\nSe 0.007 0.855 0.499\nSe 0.009 0.357 0.501\nSe 0.491 0.993 0.348\nSe 0.145 0.143 0.152\nSe 0.355 0.507 0.999\nSe 0.643 0.645 0.652\nSe 0.493 0.991 0.848\nSe 0.857 0.509 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiCO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.08), 372 cm-1(0.18), 482 cm-1(0.19), 1397 cm-1(1.0), 1467 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57144", "output": "8.27 8.27 3.30\n90 90 120\nNa 0.965 0.635 0.500\nNa 0.671 0.035 0.500\nNa 0.365 0.329 0.500\nLi 0.641 0.700 0.000\nLi 0.300 0.941 0.000\nLi 0.059 0.359 0.000\nC 0.667 0.333 0.000\nC 0.333 0.667 0.500\nC 0.000 0.000 0.000\nO 0.843 0.385 0.000\nO 0.499 0.686 0.500\nO 0.542 0.157 0.000\nO 0.036 0.864 0.000\nO 0.314 0.813 0.500\nO 0.187 0.501 0.500\nO 0.136 0.172 0.000\nO 0.615 0.458 0.000\nO 0.828 0.964 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.4), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2688", "output": "3.39 3.39 12.86\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nNb 0.000 0.000 0.750\nNb 0.000 0.000 0.250\nS 0.333 0.667 0.874\nS 0.333 0.667 0.626\nS 0.667 0.333 0.374\nS 0.667 0.333 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TcCl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.24), 171 cm-1(0.14), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3828", "output": "6.89 6.89 6.89\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nTc 0.000 0.000 0.000\nCl 0.243 0.757 0.757\nCl 0.243 0.757 0.243\nCl 0.757 0.243 0.757\nCl 0.757 0.243 0.243\nCl 0.757 0.757 0.243\nCl 0.243 0.243 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 281 cm-1(1.0), 352 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28585", "output": "3.26 3.26 32.02\n89 90 119\nMo 0.333 0.666 0.079\nMo 0.667 0.334 0.279\nMo 0.667 0.333 0.673\nW 0.333 0.666 0.472\nSe 0.333 0.667 0.726\nSe 0.667 0.333 0.026\nSe 0.667 0.333 0.132\nSe 0.334 0.667 0.620\nS 0.333 0.667 0.327\nS 0.667 0.333 0.424\nS 0.667 0.333 0.521\nS 0.333 0.667 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.4), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29815", "output": "3.14 3.14 4.38\n90 90 120\nCo -0.000 0.937 0.000\nH 0.666 0.270 0.562\nH 0.334 0.604 0.438\nO 0.667 0.271 0.787\nO 0.333 0.604 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2HgO2.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.05), 332 cm-1(0.35), 442 cm-1(0.36), 513 cm-1(0.19), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59046", "output": "6.27 6.27 8.44\n90 90 90\nAg 0.499 0.745 0.628\nAg 0.999 0.755 0.622\nAg 0.245 0.001 0.878\nAg 0.755 0.999 0.378\nAg 0.255 0.501 0.872\nAg 0.001 0.245 0.122\nAg 0.501 0.255 0.128\nAg 0.745 0.499 0.372\nHg 0.790 0.790 0.000\nHg 0.710 0.290 0.750\nHg 0.290 0.710 0.250\nHg 0.210 0.210 0.500\nO 0.250 0.623 0.486\nO 0.750 0.377 0.986\nO 0.623 0.250 0.514\nO 0.123 0.250 0.736\nO 0.750 0.877 0.764\nO 0.377 0.750 0.014\nO 0.877 0.750 0.236\nO 0.250 0.123 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CuP.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.82), 191 cm-1(0.44), 291 cm-1(1.0), 322 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2823", "output": "5.75 6.13 6.13\n105 90 90\nK 0.750 0.313 0.974\nK 0.750 0.974 0.313\nK 0.250 0.687 0.026\nK 0.250 0.026 0.687\nCu 0.500 0.500 0.500\nCu 0.000 0.500 0.500\nP 0.750 0.737 0.737\nP 0.250 0.263 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.26), 281 cm-1(1.0), 402 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22719", "output": "4.09 4.09 4.09\n90 90 90\nRb 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgC2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 523 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8690", "output": "3.94 3.94 4.96\n90 90 90\nMg 0.500 0.500 0.000\nMg 0.000 0.000 0.500\nC 0.888 0.888 0.000\nC 0.612 0.388 0.500\nC 0.112 0.112 0.000\nC 0.388 0.612 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.65), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51352", "output": "4.90 4.90 4.90\n90 89 90\nAg 0.889 0.082 0.957\nAg 0.024 0.563 0.302\nAg 0.544 0.218 0.438\nS 0.048 0.059 0.462\nI 0.495 0.612 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnBr2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 191 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29602", "output": "6.59 6.59 6.59\n33 33 33\nZn 0.000 0.000 0.000\nBr 0.747 0.747 0.747\nBr 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.25), 432 cm-1(0.28), 553 cm-1(0.43), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36755", "output": "3.97 5.35 5.70\n111 110 90\nLi 0.635 0.250 -0.000\nLi 0.365 0.750 0.000\nAu -0.000 -0.000 0.500\nAu 0.500 0.500 0.500\nO 0.696 0.631 0.276\nO 0.580 0.131 0.276\nO 0.420 0.869 0.724\nO 0.304 0.369 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-275", "output": "3.16 3.16 4.11\n90 90 120\nPt 0.000 0.000 0.000\nO 0.667 0.333 0.772\nO 0.333 0.667 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33830", "output": "9.57 9.57 3.65\n90 90 120\nLu 0.333 0.667 0.750\nLu 0.667 0.333 0.250\nBr 0.208 0.417 0.250\nBr 0.583 0.792 0.250\nBr 0.208 0.792 0.250\nBr 0.792 0.583 0.750\nBr 0.417 0.208 0.750\nBr 0.792 0.208 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.13), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49993", "output": "3.39 6.74 3.39\n104 60 104\nLu 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.223 0.669 0.223\nO 0.777 0.331 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KH.\nThe space group number is: 225.\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-2011", "output": "3.98 3.98 3.98\n59 59 60\nK 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: NbCl3O.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.07), 261 cm-1(0.16), 382 cm-1(0.16), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25875", "output": "10.86 10.86 3.94\n90 90 90\nNb 0.629 0.871 0.706\nNb 0.129 0.629 0.294\nNb 0.371 0.129 0.706\nNb 0.871 0.371 0.294\nCl 0.108 0.839 0.247\nCl 0.339 0.608 0.247\nCl 0.661 0.392 0.247\nCl 0.607 0.107 0.761\nCl 0.892 0.161 0.247\nCl 0.392 0.339 0.753\nCl 0.608 0.661 0.753\nCl 0.893 0.607 0.239\nCl 0.393 0.893 0.761\nCl 0.161 0.108 0.753\nCl 0.839 0.892 0.753\nCl 0.107 0.393 0.239\nO 0.117 0.617 0.756\nO 0.617 0.883 0.244\nO 0.383 0.117 0.244\nO 0.883 0.383 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29946", "output": "21.31 21.31 21.31\n12 12 12\nPb 0.000 0.000 0.000\nPb 0.555 0.555 0.555\nPb 0.445 0.445 0.445\nI 0.081 0.081 0.081\nI 0.303 0.303 0.303\nI 0.808 0.808 0.808\nI 0.192 0.192 0.192\nI 0.919 0.919 0.919\nI 0.697 0.697 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBH4.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 1136 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38507", "output": "4.29 4.29 4.29\n60 60 60\nNa 0.000 0.000 0.000\nB 0.500 0.500 0.500\nH 0.384 0.384 0.384\nH 0.384 0.384 0.849\nH 0.849 0.384 0.384\nH 0.384 0.849 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSeF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 201 cm-1(0.76), 302 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3195", "output": "4.04 4.04 7.18\n90 90 90\nNd 0.500 0.000 0.783\nNd 0.000 0.500 0.217\nSe 0.000 0.500 0.646\nSe 0.500 0.000 0.354\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: NaS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.47), 141 cm-1(0.56), 191 cm-1(0.94), 221 cm-1(1.0), 422 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45298", "output": "8.95 8.95 8.95\n98 115 115\nNa 0.000 0.171 0.171\nNa -0.000 0.829 0.829\nNa 0.500 0.579 0.079\nNa 0.500 0.921 0.421\nNa 0.525 0.375 0.400\nNa 0.975 0.600 0.125\nNa 0.025 0.150 0.625\nNa 0.475 0.875 0.850\nS 0.739 0.283 0.253\nS 0.530 0.235 0.997\nS 0.470 0.467 0.706\nS 0.030 0.747 0.485\nS 0.970 0.456 0.717\nS 0.261 0.515 0.544\nS 0.217 0.014 0.292\nS 0.722 0.708 0.925\nS 0.717 0.042 0.264\nS 0.278 0.203 0.986\nS 0.761 0.294 0.765\nS 0.778 0.736 0.453\nS 0.222 0.675 0.958\nS 0.283 0.547 0.325\nS 0.783 0.075 0.797\nS 0.239 0.003 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHO.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 734 cm-1(0.18), 874 cm-1(0.2), 1015 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51007", "output": "5.81 4.19 5.81\n90 41 90\nRb 0.361 0.260 0.361\nRb 0.639 0.760 0.639\nH 0.032 0.398 0.032\nH 0.968 0.898 0.968\nO 0.099 0.237 0.099\nO 0.901 0.737 0.901"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25415", "output": "3.88 5.13 5.13\n81 67 67\nSi 0.179 0.642 -0.000\nSi 0.821 0.358 -0.000\nSi 0.821 -0.000 0.358\nSi 0.179 -0.000 0.642"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4C2O5.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.2), 201 cm-1(0.21), 251 cm-1(0.28), 1196 cm-1(0.94), 1397 cm-1(1.0), 1437 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13375", "output": "5.02 5.02 6.04\n80 80 64\nNa 0.006 0.006 0.010\nNa 0.335 0.335 0.729\nNa 0.668 0.668 0.269\nNa 1.000 1.000 0.502\nC 0.317 0.317 0.245\nC 0.661 0.661 0.762\nO 0.184 0.598 0.285\nO 0.598 0.184 0.285\nO 0.387 0.808 0.715\nO 0.808 0.387 0.715\nO 0.786 0.786 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PNO.\nThe space group number is: 24.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.38), 492 cm-1(0.3), 513 cm-1(0.29), 714 cm-1(0.09), 874 cm-1(0.67), 925 cm-1(0.64), 1206 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52377", "output": "4.45 4.78 4.81\n119 117 89\nP 0.985 0.985 0.971\nP 0.764 0.264 0.529\nN 0.728 0.625 0.750\nN 0.021 0.125 0.750\nO 0.375 -0.003 0.250\nO 0.875 0.252 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTlTe2.\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-36153", "output": "4.40 4.40 8.52\n75 75 60\nEr 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.737 0.737 0.788\nTe 0.263 0.263 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5GaO4.\nThe space group number is: 94.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.11), 352 cm-1(0.35), 382 cm-1(0.73), 412 cm-1(1.0), 472 cm-1(0.44), 543 cm-1(0.77), 613 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59263", "output": "6.38 6.38 4.69\n90 90 90\nLi 0.000 0.500 0.976\nLi 0.764 0.764 0.500\nLi 0.000 0.000 0.500\nLi 0.500 0.000 0.524\nLi 0.236 0.236 0.500\nLi 0.000 0.500 0.476\nLi 0.736 0.264 0.000\nLi 0.500 0.500 0.000\nLi 0.500 0.000 0.024\nLi 0.264 0.736 0.000\nGa 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nO 0.994 0.241 0.234\nO 0.759 0.006 0.766\nO 0.741 0.506 0.734\nO 0.241 0.994 0.766\nO 0.259 0.494 0.734\nO 0.494 0.259 0.266\nO 0.506 0.741 0.266\nO 0.006 0.759 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S3N2Cl2.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.66), 151 cm-1(0.63), 231 cm-1(0.38), 372 cm-1(0.52), 442 cm-1(0.21), 553 cm-1(0.15), 643 cm-1(0.28), 724 cm-1(0.2), 945 cm-1(1.0), 1025 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5371", "output": "5.44 8.65 6.52\n90 104 90\nS 0.675 0.172 0.875\nS 0.118 0.777 0.712\nS 0.153 0.523 0.736\nS 0.325 0.672 0.125\nS 0.847 0.023 0.264\nS 0.882 0.277 0.288\nN 0.247 0.514 0.983\nN 0.255 0.804 0.958\nN 0.745 0.304 0.042\nN 0.753 0.014 0.017\nCl 0.499 0.989 0.405\nCl 0.501 0.489 0.595\nCl 0.893 0.647 0.284\nCl 0.107 0.147 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2MgF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.47), 271 cm-1(0.75), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22366", "output": "4.06 4.06 7.48\n105 105 89\nRb 0.650 0.650 0.300\nRb 0.350 0.350 0.700\nMg 0.000 0.000 0.000\nF 0.500 0.000 0.000\nF 0.000 0.500 0.000\nF 0.854 0.854 0.708\nF 0.146 0.146 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNaS.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.19), 121 cm-1(0.26), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2868", "output": "4.68 4.68 7.56\n90 90 90\nRb 0.000 0.500 0.352\nRb 0.500 0.000 0.648\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.000\nS 0.500 0.000 0.207\nS 0.000 0.500 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ClF.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.08), 603 cm-1(1.0), 623 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4083", "output": "6.23 3.78 6.45\n90 104 90\nCl 0.839 0.499 0.208\nCl 0.161 0.999 0.292\nCl 0.161 0.501 0.792\nCl 0.839 0.001 0.708\nF 0.620 0.218 0.151\nF 0.380 0.718 0.349\nF 0.380 0.782 0.849\nF 0.620 0.282 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.47), 201 cm-1(0.89), 221 cm-1(1.0), 322 cm-1(0.42), 372 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57237", "output": "4.37 6.36 6.85\n90 90 90\nHo 0.563 0.131 0.750\nHo 0.937 0.631 0.750\nHo 0.063 0.369 0.250\nHo 0.437 0.869 0.250\nF 0.879 0.334 0.937\nF 0.088 0.978 0.750\nF 0.621 0.834 0.563\nF 0.912 0.022 0.250\nF 0.412 0.478 0.750\nF 0.379 0.166 0.437\nF 0.121 0.666 0.437\nF 0.621 0.834 0.937\nF 0.379 0.166 0.063\nF 0.588 0.522 0.250\nF 0.121 0.666 0.063\nF 0.879 0.334 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO2.\nThe space group number is: 39.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 312 cm-1(0.08), 402 cm-1(0.2), 613 cm-1(0.84), 643 cm-1(1.0), 744 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34273", "output": "3.96 3.96 8.45\n90 90 94\nAg 0.837 0.337 0.423\nAg 0.338 0.838 0.577\nCl 0.269 0.769 0.153\nCl 0.770 0.270 0.847\nO -0.023 0.477 0.181\nO 0.916 0.416 0.677\nO 0.478 -0.022 0.819\nO 0.415 0.915 0.323"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSe2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 261 cm-1(0.63), 322 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28418", "output": "3.45 3.45 13.87\n90 90 119\nTe 0.666 0.333 0.916\nTe 0.667 0.333 0.186\nMo 0.667 0.333 0.551\nW 0.333 0.667 0.051\nSe 0.334 0.667 0.669\nSe 0.333 0.667 0.433"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlF5.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.23), 241 cm-1(0.41), 322 cm-1(0.82), 402 cm-1(0.13), 523 cm-1(0.31), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59498", "output": "5.36 9.92 7.36\n90 109 90\nCa 0.470 0.981 0.745\nCa 0.530 0.481 0.755\nCa 0.530 0.019 0.255\nCa 0.470 0.519 0.245\nAl 0.105 0.753 0.400\nAl 0.895 0.253 0.100\nAl 0.895 0.247 0.600\nAl 0.105 0.747 0.900\nF 0.109 0.107 0.685\nF 0.837 0.640 0.361\nF 0.163 0.140 0.139\nF 0.387 0.872 0.445\nF 0.837 0.860 0.861\nF 0.613 0.372 0.055\nF 0.891 0.607 0.815\nF 0.163 0.360 0.639\nF 0.891 0.893 0.315\nF 0.863 0.289 0.841\nF 0.137 0.711 0.159\nF 0.863 0.211 0.341\nF 0.387 0.628 0.945\nF 0.137 0.789 0.659\nF 0.348 0.882 0.992\nF 0.652 0.382 0.508\nF 0.652 0.118 0.008\nF 0.348 0.618 0.492\nF 0.109 0.393 0.185\nF 0.613 0.128 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BH6N.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 281 cm-1(0.13), 372 cm-1(0.18), 1085 cm-1(0.58), 1146 cm-1(0.61), 1216 cm-1(0.16), 1397 cm-1(0.43), 1578 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31154", "output": "5.36 4.98 4.73\n90 90 90\nB 0.500 0.189 0.676\nB 0.000 0.689 0.324\nH 0.500 0.162 0.417\nH 0.500 0.543 0.955\nH 0.000 0.043 0.045\nH 0.812 0.589 0.222\nH 0.188 0.589 0.222\nH 0.844 0.096 0.343\nH 0.156 0.096 0.343\nH 0.000 0.662 0.583\nH 0.656 0.596 0.657\nH 0.344 0.596 0.657\nH 0.688 0.089 0.778\nH 0.312 0.089 0.778\nN 0.500 0.503 0.742\nN 0.000 0.003 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2CoSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.91), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17161", "output": "4.23 4.23 4.23\n60 60 60\nMn 0.000 0.000 0.000\nMn 0.750 0.750 0.750\nCo 0.500 0.500 0.500\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.57), 181 cm-1(0.17), 251 cm-1(1.0), 342 cm-1(0.62), 412 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8623", "output": "3.93 3.93 3.93\n88 88 88\nFe 0.504 0.504 0.504\nBi 0.072 0.072 0.072\nO 0.996 0.479 0.479\nO 0.479 0.479 0.996\nO 0.479 0.996 0.479"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSbPt.\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-15618", "output": "4.41 4.41 4.41\n59 60 59\nMn 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: CaMn2F10.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.26), 241 cm-1(0.15), 271 cm-1(0.39), 302 cm-1(0.22), 492 cm-1(0.79), 513 cm-1(0.5), 533 cm-1(0.4), 623 cm-1(1.0), 683 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11052", "output": "5.43 5.43 7.46\n96 113 107\nCa 0.289 0.539 0.750\nMn -0.000 0.008 0.008\nMn 0.501 0.992 0.492\nF 0.331 0.081 0.250\nF 0.670 0.920 0.750\nF 0.549 0.724 0.374\nF 0.850 0.175 0.126\nF 0.787 0.693 0.022\nF 0.170 0.764 0.478\nF 0.186 0.317 0.965\nF 0.851 0.221 0.535\nF 0.150 0.836 0.876\nF 0.460 0.274 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReH8N2Cl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.1), 171 cm-1(0.14), 302 cm-1(0.15), 1417 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31940", "output": "6.96 6.96 6.96\n60 60 60\nRe 0.000 0.000 0.000\nH 0.311 0.067 0.311\nH 0.311 0.311 0.067\nH 0.067 0.311 0.311\nH 0.311 0.311 0.311\nH 0.689 0.933 0.689\nH 0.689 0.689 0.933\nH 0.933 0.689 0.689\nH 0.689 0.689 0.689\nN 0.750 0.750 0.750\nN 0.250 0.250 0.250\nCl 0.758 0.758 0.242\nCl 0.242 0.758 0.758\nCl 0.242 0.242 0.758\nCl 0.242 0.758 0.242\nCl 0.758 0.242 0.242\nCl 0.758 0.242 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2HN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 352 cm-1(0.33), 503 cm-1(0.64), 704 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22687", "output": "6.66 6.66 6.66\n33 33 33\nSr 0.761 0.761 0.761\nSr 0.239 0.239 0.239\nH 0.000 0.000 0.000\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.23), 774 cm-1(0.09), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22614", "output": "7.56 7.56 7.56\n111 111 111\nSi 0.202 0.725 0.925\nSi 0.725 0.925 0.202\nSi 0.798 0.275 0.075\nSi 0.275 0.075 0.798\nSi 0.925 0.202 0.725\nSi 0.075 0.798 0.275\nO 0.761 -0.005 0.450\nO 0.216 0.853 0.162\nO 0.147 0.838 0.784\nO 0.162 0.216 0.853\nO 0.838 0.784 0.147\nO -0.005 0.450 0.761\nO 0.450 0.761 -0.005\nO 0.239 0.005 0.550\nO 0.853 0.162 0.216\nO 0.550 0.239 0.005\nO 0.784 0.147 0.838\nO 0.005 0.550 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCu2SiS4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.15), 291 cm-1(0.19), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9793", "output": "6.30 6.50 7.66\n90 90 90\nCd 0.127 0.652 0.000\nCd 0.627 0.348 0.500\nCu 0.131 0.176 0.748\nCu 0.631 0.824 0.752\nCu 0.131 0.176 0.252\nCu 0.631 0.824 0.248\nSi 0.123 0.681 0.500\nSi 0.623 0.319 0.000\nS 0.033 0.359 0.500\nS 0.465 0.708 0.500\nS 0.965 0.292 0.000\nS 0.496 0.159 0.224\nS 0.496 0.159 0.776\nS 0.996 0.841 0.724\nS 0.533 0.641 0.000\nS 0.996 0.841 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlI.\nThe space group number is: 63.\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-8557", "output": "4.59 5.29 6.89\n90 109 90\nTl 0.608 0.250 0.216\nTl 0.392 0.750 0.784\nI 0.866 0.250 0.732\nI 0.134 0.750 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8CoO5F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.2), 322 cm-1(0.28), 402 cm-1(0.31), 452 cm-1(0.36), 482 cm-1(0.28), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42817", "output": "5.24 5.27 5.73\n90 115 113\nLi 0.242 0.466 0.356\nLi 0.125 0.230 0.662\nLi 0.410 0.888 0.647\nLi 0.719 0.365 0.011\nLi 0.325 0.682 0.981\nLi 0.571 0.096 0.343\nLi 0.900 0.795 0.364\nLi 0.763 0.523 0.657\nCo 0.950 0.962 0.974\nO 0.496 0.581 0.761\nO 0.865 0.104 0.231\nO 0.162 0.771 0.229\nO 0.812 0.203 0.752\nO 0.115 0.887 0.756\nF 0.546 0.444 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12104", "output": "3.59 3.59 5.05\n90 90 90\nFe 0.250 0.750 0.000\nFe 0.750 0.250 0.000\nS 0.250 0.250 0.242\nS 0.750 0.750 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCl.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32834", "output": "4.30 4.50 6.50\n90 109 90\nIn 0.611 0.250 0.222\nIn 0.389 0.750 0.778\nCl 0.154 0.750 0.307\nCl 0.846 0.250 0.693"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnOF.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.39), 271 cm-1(0.46), 322 cm-1(0.26), 352 cm-1(0.24), 412 cm-1(0.29), 472 cm-1(1.0), 553 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48445", "output": "4.59 4.59 6.19\n90 90 90\nMn 0.970 0.970 0.000\nMn 0.030 0.030 0.500\nMn 0.530 0.470 0.250\nMn 0.470 0.530 0.750\nO 0.178 0.822 0.750\nO 0.322 0.322 0.500\nO 0.678 0.678 0.000\nO 0.822 0.178 0.250\nF 0.225 0.775 0.250\nF 0.275 0.275 0.000\nF 0.725 0.725 0.500\nF 0.775 0.225 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BiCl.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65633", "output": "5.91 5.91 5.91\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nBi 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: SmTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.13), 171 cm-1(1.0), 201 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37080", "output": "4.11 4.11 7.83\n74 74 60\nSm 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.735 0.735 0.796\nS 0.265 0.265 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaIn2Te4.\nThe space group number is: 97.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 141 cm-1(0.84), 161 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53166", "output": "6.80 6.80 6.80\n105 105 116\nCa 0.750 0.750 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nTe 0.308 0.808 0.116\nTe 0.192 0.308 0.500\nTe 0.808 0.692 0.500\nTe 0.692 0.192 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(1.0), 462 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14127", "output": "4.00 9.09 16.88\n90 90 90\nS 0.239 0.302 0.308\nS 0.739 0.198 0.692\nS 0.761 0.802 0.192\nS 0.261 0.698 0.808\nS 0.630 0.289 0.144\nS 0.130 0.211 0.856\nS 0.370 0.789 0.356\nS 0.870 0.711 0.644\nCl 0.927 0.368 0.926\nCl 0.427 0.132 0.074\nCl 0.026 0.522 0.590\nCl 0.526 0.978 0.410\nCl 0.974 0.022 0.910\nCl 0.474 0.478 0.090\nCl 0.440 0.502 0.766\nCl 0.470 0.706 0.920\nCl 0.560 0.002 0.734\nCl 0.060 0.498 0.266\nCl 0.573 0.632 0.426\nCl -0.030 0.794 0.080\nCl 0.530 0.206 0.580\nCl 0.030 0.294 0.420\nCl 0.940 0.998 0.234\nCl 0.073 0.868 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPb2Cl2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.49), 111 cm-1(0.78), 271 cm-1(0.97), 342 cm-1(0.95), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29371", "output": "3.95 6.25 7.10\n71 73 71\nHg -0.000 0.000 0.000\nPb 0.819 0.611 0.750\nPb 0.181 0.389 0.250\nCl 0.430 0.796 0.344\nCl 0.570 0.204 0.656\nO 0.193 0.680 0.933\nO 0.807 0.320 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbI.\nThe space group number is: 225.\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-1945", "output": "5.17 5.17 5.17\n60 60 60\nRb 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Te.\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-1420", "output": "5.14 5.14 5.14\n60 60 60\nNa 0.250 0.250 0.250\nNa 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: CClF3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 734 cm-1(0.11), 995 cm-1(1.0), 1065 cm-1(0.71), 1106 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22537", "output": "4.64 5.92 5.92\n106 90 90\nC 0.001 0.313 0.687\nC 0.501 0.687 0.313\nCl 0.100 0.135 0.865\nCl 0.600 0.865 0.135\nF 0.712 0.327 0.673\nF 0.212 0.673 0.327\nF 0.106 0.224 0.466\nF 0.606 0.776 0.534\nF 0.106 0.534 0.776\nF 0.606 0.466 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.44), 181 cm-1(0.55), 251 cm-1(1.0), 472 cm-1(0.6), 523 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25696", "output": "10.18 10.18 5.78\n90 90 120\nNd 0.232 0.875 0.748\nNd 0.357 0.232 0.248\nNd 0.125 0.357 0.748\nNd 0.768 0.125 0.248\nNd 0.875 0.643 0.248\nNd 0.643 0.768 0.748\nCu 0.000 0.000 0.224\nCu 0.000 0.000 0.724\nSi 0.667 0.333 0.832\nSi 0.333 0.667 0.332\nS 0.889 0.413 0.976\nS 0.413 0.524 0.476\nS 0.746 0.835 0.234\nS 0.587 0.476 0.976\nS 0.333 0.667 0.966\nS 0.912 0.746 0.734\nS 0.835 0.088 0.734\nS 0.165 0.912 0.234\nS 0.476 0.889 0.476\nS 0.111 0.587 0.476\nS 0.088 0.254 0.234\nS 0.524 0.111 0.976\nS 0.667 0.333 0.466\nS 0.254 0.165 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2MgCl4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.43), 111 cm-1(0.32), 161 cm-1(0.78), 241 cm-1(0.71), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35418", "output": "4.97 4.97 8.82\n106 106 90\nRb 0.356 0.356 0.713\nRb 0.644 0.644 0.287\nMg 0.000 0.000 0.000\nCl 0.156 0.156 0.312\nCl 0.844 0.844 0.688\nCl 0.000 0.500 0.000\nCl 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si4P4Ru.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.38), 281 cm-1(0.37), 432 cm-1(0.61), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3306", "output": "5.00 5.70 6.23\n85 111 109\nSi 0.671 0.224 0.774\nSi 0.237 0.656 0.568\nSi 0.359 0.405 0.119\nSi 0.844 0.028 0.311\nP 0.160 0.984 0.681\nP 0.622 0.589 0.878\nP 0.767 0.358 0.436\nP 0.341 0.772 0.241\nRu 0.999 0.002 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeAs2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.11), 191 cm-1(0.14), 271 cm-1(0.14), 322 cm-1(0.29), 392 cm-1(0.47), 432 cm-1(0.24), 744 cm-1(1.0), 794 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11697", "output": "4.82 5.37 5.37\n102 98 98\nLi 0.000 0.252 0.748\nFe -0.000 0.874 0.126\nAs 0.592 0.320 0.245\nAs 0.408 0.755 0.680\nO 0.500 0.453 0.547\nO 0.274 0.163 0.043\nO 0.168 0.641 0.852\nO 0.832 0.148 0.359\nO 0.726 0.957 0.837\nO 0.740 0.558 0.115\nO 0.260 0.885 0.442"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaPrSe2.\nThe space group number is: 166.\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-37161", "output": "4.30 4.30 7.35\n73 73 60\nNa 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nSe 0.747 0.747 0.758\nSe 0.253 0.253 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmCuSe2.\nThe space group number is: 156.\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-31163", "output": "4.05 4.05 6.40\n90 90 119\nTm 0.000 0.000 0.800\nCu 0.667 0.333 0.187\nSe 0.333 0.667 0.066\nSe 0.667 0.333 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSb2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 90 cm-1(0.86), 151 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22636", "output": "4.22 7.28 8.59\n103 90 106\nRb 0.836 0.671 0.301\nRb 0.164 0.329 0.699\nSb 0.566 0.132 0.318\nSb 0.902 0.805 0.892\nSb 0.098 0.195 0.108\nSb 0.434 0.868 0.682"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.3), 201 cm-1(0.58), 231 cm-1(1.0), 281 cm-1(0.22), 332 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57559", "output": "10.24 10.24 6.08\n90 90 120\nPr 0.779 0.643 0.262\nPr 0.864 0.221 0.262\nPr 0.136 0.779 0.762\nPr 0.357 0.136 0.262\nPr 0.643 0.864 0.762\nPr 0.221 0.357 0.762\nCu 0.000 0.000 0.715\nCu 0.000 0.000 0.215\nSn 0.667 0.333 0.835\nSn 0.333 0.667 0.335\nS 0.088 0.516 0.505\nS 0.155 0.255 0.230\nS 0.333 0.667 0.944\nS 0.901 0.155 0.730\nS 0.745 0.901 0.230\nS 0.255 0.099 0.730\nS 0.572 0.088 0.005\nS 0.845 0.745 0.730\nS 0.667 0.333 0.444\nS 0.484 0.572 0.505\nS 0.428 0.912 0.505\nS 0.099 0.845 0.230\nS 0.912 0.484 0.005\nS 0.516 0.428 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAuCl.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.38), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78584", "output": "5.18 5.18 5.18\n60 59 59\nBa 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nCl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2ThF6.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.21), 161 cm-1(1.0), 271 cm-1(0.98), 332 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21974", "output": "6.85 6.85 3.84\n90 90 119\nRb 0.333 0.667 0.500\nRb 0.667 0.333 0.500\nTh 0.000 0.000 0.000\nF 0.000 0.221 0.500\nF 0.779 0.779 0.500\nF 0.221 0.000 0.500\nF 0.663 -0.000 0.000\nF 0.337 0.337 0.000\nF -0.000 0.663 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrN.\nThe space group number is: 187.\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-36369", "output": "3.54 3.54 3.22\n90 90 120\nPr 0.000 0.000 0.000\nN 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCBr.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.17), 131 cm-1(0.16), 362 cm-1(1.0), 482 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12153", "output": "3.97 3.97 9.96\n81 98 123\nY 0.590 0.410 0.851\nY 0.410 0.590 0.149\nC 0.913 0.087 0.961\nC 0.087 0.913 0.039\nBr 0.202 0.798 0.660\nBr 0.798 0.202 0.340"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdSF.\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-8097", "output": "3.95 3.95 6.95\n90 90 90\nNd 0.500 0.000 0.771\nNd 0.000 0.500 0.229\nS 0.000 0.500 0.648\nS 0.500 0.000 0.352\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: Na3VS3O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.44), 151 cm-1(0.49), 211 cm-1(0.29), 462 cm-1(1.0), 492 cm-1(0.88), 854 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12252", "output": "5.89 7.65 7.65\n101 90 90\nNa 0.464 0.119 0.881\nNa 0.483 0.174 0.414\nNa 0.483 0.586 0.826\nNa 0.983 0.414 0.174\nNa 0.964 0.881 0.119\nNa 0.983 0.826 0.586\nV 0.385 0.703 0.297\nV 0.885 0.297 0.703\nS 0.501 0.433 0.186\nS 0.983 0.118 0.882\nS 0.501 0.814 0.567\nS 0.001 0.186 0.433\nS 0.001 0.567 0.814\nS 0.483 0.882 0.118\nO 0.599 0.302 0.698\nO 0.099 0.698 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3O5F5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 271 cm-1(0.3), 432 cm-1(1.0), 553 cm-1(0.97), 633 cm-1(0.14), 814 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30206", "output": "12.22 12.22 12.22\n161 161 26\nTa 0.000 0.000 0.000\nTa 0.163 0.163 0.000\nTa 0.837 0.837 0.000\nO 0.838 0.338 0.500\nO 0.500 0.000 0.500\nO 0.082 0.082 -0.000\nO 0.918 0.918 0.000\nO 0.162 0.662 0.500\nF 0.664 0.164 0.500\nF 0.243 0.243 0.000\nF 0.757 0.757 -0.000\nF 0.000 0.500 0.500\nF 0.336 0.836 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 201 cm-1(1.0), 281 cm-1(0.15), 342 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34401", "output": "9.76 9.76 6.23\n90 90 120\nTb 0.360 0.152 0.275\nTb 0.152 0.792 0.775\nTb 0.792 0.640 0.275\nTb 0.640 0.848 0.775\nTb 0.208 0.360 0.775\nTb 0.848 0.208 0.275\nCu 0.000 0.000 0.663\nCu 0.000 0.000 0.163\nSn 0.667 0.333 0.840\nSn 0.333 0.667 0.340\nS 0.884 0.147 0.699\nS 0.333 0.667 0.954\nS 0.080 0.520 0.521\nS 0.116 0.853 0.199\nS 0.667 0.333 0.454\nS 0.263 0.116 0.699\nS 0.520 0.440 0.021\nS 0.147 0.263 0.199\nS 0.480 0.560 0.521\nS 0.920 0.480 0.021\nS 0.853 0.737 0.699\nS 0.560 0.080 0.021\nS 0.440 0.920 0.521\nS 0.737 0.884 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WN2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0), 724 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37188", "output": "2.93 2.93 3.92\n90 90 120\nW 0.667 0.333 0.500\nN 0.000 0.000 0.819\nN 0.000 0.000 0.181"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5Ti6FeO16.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.21), 161 cm-1(1.0), 201 cm-1(0.36), 332 cm-1(0.39), 382 cm-1(0.33), 412 cm-1(0.28), 553 cm-1(0.14), 643 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43293", "output": "5.89 5.95 8.39\n90 90 90\nLi 0.508 0.500 0.999\nLi 0.760 0.000 0.882\nLi 0.990 0.000 0.500\nLi 0.265 0.500 0.379\nLi 0.231 0.000 0.120\nTi 0.748 0.751 0.241\nTi 0.474 0.000 0.493\nTi 0.748 0.249 0.241\nTi 0.249 0.758 0.753\nTi 0.012 0.500 0.010\nTi 0.249 0.242 0.753\nFe 0.738 0.500 0.616\nO 0.735 0.239 0.491\nO 0.539 0.500 0.248\nO 0.987 0.500 0.240\nO 0.516 0.000 0.260\nO 0.960 0.000 0.260\nO 0.735 0.761 0.491\nO 0.263 0.230 0.518\nO 0.242 0.273 0.979\nO 0.036 0.000 0.748\nO 0.479 0.000 0.741\nO 0.479 0.500 0.747\nO 0.013 0.500 0.754\nO 0.771 0.270 0.018\nO 0.242 0.727 0.979\nO 0.263 0.770 0.518\nO 0.771 0.730 0.018"}, {"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: 171 cm-1(0.43), 211 cm-1(0.82), 241 cm-1(1.0), 603 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54759", "output": "3.17 4.26 4.62\n90 90 90\nNa 0.072 0.000 0.297\nNa 0.908 0.500 0.797\nH 0.538 0.000 0.799\nH 0.443 0.500 0.295\nO 0.231 0.000 0.797\nO 0.750 0.500 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2O5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.17), 241 cm-1(0.2), 332 cm-1(0.3), 392 cm-1(1.0), 472 cm-1(0.17), 503 cm-1(0.14), 543 cm-1(0.36), 663 cm-1(0.17), 704 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7655", "output": "3.95 3.95 5.81\n70 70 81\nNb 0.852 0.765 0.292\nNb 0.235 0.148 0.708\nO 0.274 0.726 0.500\nO 0.635 0.222 0.347\nO 0.247 0.109 0.044\nO 0.891 0.753 0.956\nO 0.778 0.365 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbAsO5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.16), 271 cm-1(0.11), 432 cm-1(0.15), 513 cm-1(0.13), 754 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49190", "output": "4.97 8.82 9.29\n90 90 90\nSb 0.114 0.346 0.605\nSb 0.614 0.154 0.395\nSb 0.886 0.846 0.895\nSb 0.386 0.654 0.105\nAs 0.104 0.976 0.209\nAs 0.604 0.524 0.791\nAs 0.896 0.476 0.291\nAs 0.396 0.024 0.709\nO 0.301 0.520 0.702\nO 0.773 0.298 0.247\nO 0.273 0.202 0.753\nO 0.445 0.998 0.527\nO 0.727 0.702 0.747\nO 0.945 0.502 0.473\nO 0.801 0.980 0.298\nO 0.227 0.798 0.253\nO 0.699 0.020 0.798\nO 0.188 0.876 0.753\nO 0.812 0.376 0.747\nO 0.312 0.124 0.253\nO 0.055 0.002 0.027\nO 0.688 0.624 0.247\nO 0.073 0.671 0.977\nO 0.573 0.829 0.023\nO 0.927 0.171 0.523\nO 0.427 0.329 0.477\nO 0.199 0.480 0.202\nO 0.555 0.498 0.973"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlF4.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.14), 312 cm-1(1.0), 553 cm-1(0.65), 663 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57159", "output": "6.45 7.29 7.38\n90 106 90\nK 0.535 0.250 0.135\nK 0.550 0.250 0.637\nK 0.465 0.750 0.865\nK 0.450 0.750 0.363\nAl 0.000 0.500 0.000\nAl 0.000 0.000 0.000\nAl -0.000 0.000 0.500\nAl -0.000 0.500 0.500\nF 0.714 0.035 0.423\nF 0.003 0.966 0.251\nF 0.997 0.466 0.749\nF 0.997 0.034 0.749\nF 0.286 0.965 0.577\nF 0.286 0.535 0.577\nF 0.054 0.250 0.046\nF 0.003 0.534 0.251\nF 0.716 0.460 0.935\nF 0.946 0.750 0.954\nF 0.284 0.540 0.065\nF 0.714 0.465 0.423\nF 0.716 0.040 0.935\nF 0.047 0.250 0.479\nF 0.284 0.960 0.065\nF 0.953 0.750 0.521"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlHgF3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.51), 70 cm-1(0.42), 111 cm-1(0.53), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36980", "output": "4.53 4.50 4.56\n84 89 89\nTl -0.000 0.985 0.064\nHg 0.499 0.478 0.551\nF -0.000 0.501 0.446\nF 0.499 0.004 0.433\nF 0.502 0.592 0.016"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiC2N2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.08), 241 cm-1(0.08), 332 cm-1(0.3), 372 cm-1(0.3), 442 cm-1(0.7), 1859 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35956", "output": "3.38 6.10 6.10\n109 91 91\nLi 0.500 0.363 0.637\nLi 0.500 0.637 0.363\nC -0.000 0.119 0.881\nC 0.194 0.141 0.141\nC 0.000 0.881 0.119\nC 0.806 0.859 0.859\nN 0.631 0.709 0.709\nN 0.000 0.761 0.239\nN -0.000 0.239 0.761\nN 0.369 0.291 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAgSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 251 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1768", "output": "3.90 3.90 6.60\n90 90 120\nSc 0.000 0.000 0.000\nAg 0.000 0.000 0.500\nSe 0.667 0.333 0.768\nSe 0.333 0.667 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8059", "output": "4.49 4.49 4.49\n60 60 60\nDy 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: YbGeO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.19), 251 cm-1(1.0), 734 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39720", "output": "3.73 3.73 3.73\n90 90 90\nYb 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCuSb.\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-16307", "output": "4.63 4.63 4.63\n60 60 60\nCd 0.250 0.250 0.250\nCu 0.500 0.500 0.500\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTe.\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-7762", "output": "4.57 4.57 4.57\n60 60 60\nMg 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.66), 221 cm-1(0.13), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34040", "output": "3.38 13.22 3.38\n90 120 90\nTe 0.667 0.384 0.333\nTe 0.333 0.884 0.667\nMo 0.667 0.739 0.333\nMo 0.333 0.239 0.667\nS 0.333 0.627 0.667\nS 0.667 0.127 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 261 cm-1(0.76), 412 cm-1(0.52), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3840", "output": "3.68 4.09 8.71\n90 90 90\nIn 0.500 0.500 0.884\nIn 0.000 0.000 0.116\nBr 0.000 0.500 0.658\nBr 0.500 0.000 0.342\nO 0.000 0.500 0.038\nO 0.500 0.000 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.14), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49842", "output": "3.43 6.75 3.43\n104 59 104\nTm 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.223 0.670 0.223\nO 0.777 0.330 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfGePt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 181 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40791", "output": "4.45 4.45 4.45\n60 60 60\nHf 0.250 0.250 0.250\nGe 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaAlF6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 191 cm-1(0.13), 291 cm-1(0.34), 372 cm-1(0.31), 402 cm-1(0.46), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21143", "output": "5.03 5.03 9.68\n90 90 120\nLi 0.333 0.667 0.750\nLi 0.667 0.333 0.250\nCa 0.000 0.000 0.000\nCa 0.000 0.000 0.500\nAl 0.667 0.333 0.750\nAl 0.333 0.667 0.250\nF 0.652 0.625 0.643\nF 0.348 0.973 0.143\nF 0.973 0.348 0.643\nF 0.375 0.348 0.857\nF 0.652 0.027 0.857\nF 0.027 0.652 0.357\nF 0.625 0.973 0.357\nF 0.027 0.375 0.143\nF 0.348 0.375 0.357\nF 0.973 0.625 0.857\nF 0.375 0.027 0.643\nF 0.625 0.652 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH2O3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.82), 241 cm-1(1.0), 302 cm-1(0.7), 834 cm-1(0.1), 1126 cm-1(0.85), 1648 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51672", "output": "3.93 5.85 6.33\n89 89 89\nBa 0.000 0.694 0.184\nBa 0.000 0.306 0.684\nH 0.790 0.191 0.215\nH 0.210 0.191 0.215\nH 0.210 0.809 0.714\nH 0.790 0.809 0.714\nO -0.000 0.186 0.117\nO -0.000 0.814 0.617\nO 0.500 0.203 0.386\nO 0.500 -0.203 0.886\nO 0.500 0.458 0.427\nO 0.500 0.542 0.927"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2HgS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.06), 241 cm-1(0.18), 271 cm-1(0.15), 402 cm-1(1.0), 432 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2661", "output": "5.57 5.57 6.48\n115 115 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 0.000\nHg 0.000 0.000 0.000\nS 0.866 0.861 0.275\nS 0.409 0.414 0.275\nS 0.139 0.591 0.725\nS 0.586 0.134 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5HO8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.18), 392 cm-1(0.26), 422 cm-1(0.34), 503 cm-1(1.0), 543 cm-1(0.29), 633 cm-1(0.11), 1598 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52849", "output": "5.74 5.74 8.73\n90 90 120\nAl 0.827 0.653 0.122\nAl 0.667 0.333 0.453\nAl 0.667 0.333 0.827\nAl 0.333 0.667 0.327\nAl 0.653 0.827 0.622\nAl 0.333 0.667 0.953\nAl 0.173 0.347 0.622\nAl 0.347 0.173 0.122\nAl 0.827 0.173 0.122\nAl 0.173 0.827 0.622\nH 0.000 0.000 0.138\nH 0.000 0.000 0.638\nO 0.170 0.341 0.220\nO 0.341 0.170 0.720\nO 0.830 0.170 0.720\nO 0.830 0.659 0.720\nO 0.659 0.830 0.220\nO 0.170 0.830 0.220\nO 0.967 0.483 0.987\nO 0.000 0.000 0.021\nO 0.517 0.033 0.987\nO 0.033 0.517 0.487\nO 0.483 0.517 0.487\nO 0.483 0.967 0.487\nO 0.667 0.333 0.239\nO 0.000 0.000 0.521\nO 0.517 0.483 0.987\nO 0.333 0.667 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WS2.\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-29112", "output": "3.46 3.46 36.21\n89 90 120\nTe 0.334 0.667 0.339\nTe 0.333 0.666 0.706\nTe 0.667 0.334 0.037\nTe 0.666 0.333 0.140\nTe 0.333 0.666 0.237\nTe 0.334 0.667 0.604\nMo 0.333 0.667 0.088\nMo 0.667 0.333 0.288\nMo 0.667 0.333 0.655\nW 0.333 0.667 0.472\nS 0.667 0.333 0.430\nS 0.667 0.334 0.513"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 121 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12023", "output": "4.44 4.44 6.40\n90 90 90\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nI 0.000 0.500 0.705\nI 0.500 0.000 0.295"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTlF4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.08), 191 cm-1(0.09), 312 cm-1(0.85), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8090", "output": "3.67 3.67 6.36\n90 90 90\nAl 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nF 0.000 0.000 0.718\nF 0.000 0.000 0.282\nF 0.500 0.000 0.000\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KInTe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.69), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3423", "output": "7.14 7.14 7.14\n105 105 117\nK 0.250 0.250 0.000\nK 0.750 0.750 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nTe 0.179 0.321 0.500\nTe 0.321 0.821 0.143\nTe 0.679 0.179 0.857\nTe 0.821 0.679 0.500"}, {"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: 211 cm-1(0.62), 261 cm-1(0.55), 281 cm-1(0.78), 372 cm-1(0.87), 402 cm-1(0.76), 462 cm-1(0.62), 492 cm-1(1.0), 824 cm-1(0.42), 905 cm-1(0.24), 985 cm-1(0.71), 1095 cm-1(0.74), 1146 cm-1(0.2), 1176 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54739", "output": "4.83 5.10 8.58\n90 90 90\nZn 0.573 0.642 0.124\nZn 0.427 0.142 0.376\nZn 0.073 0.858 0.876\nZn 0.927 0.358 0.624\nH 0.961 0.360 0.340\nH 0.039 0.860 0.160\nH 0.539 0.640 0.840\nH 0.461 0.140 0.660\nH 0.255 0.329 0.847\nH 0.245 0.671 0.347\nH 0.755 0.171 0.153\nH 0.745 0.829 0.653\nO 0.887 0.885 0.081\nO 0.681 0.312 0.223\nO 0.319 0.812 0.277\nO 0.181 0.188 0.777\nO 0.819 0.688 0.723\nO 0.387 0.615 0.919\nO 0.613 0.115 0.581\nO 0.113 0.385 0.419"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSiO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 241 cm-1(0.08), 312 cm-1(0.16), 352 cm-1(0.17), 402 cm-1(0.39), 553 cm-1(0.42), 583 cm-1(0.32), 814 cm-1(0.91), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48085", "output": "5.02 5.17 6.55\n90 89 89\nLi 0.499 0.675 0.759\nLi 0.999 0.325 0.259\nCo 0.996 0.327 0.762\nCo 0.496 0.673 0.262\nSi 0.495 0.180 0.509\nSi 0.995 0.820 0.009\nO 0.059 0.131 0.998\nO 0.112 0.669 0.806\nO 0.629 0.315 0.712\nO 0.170 0.233 0.519\nO 0.559 0.869 0.498\nO 0.612 0.331 0.305\nO 0.129 0.685 0.212\nO 0.670 0.767 0.019"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H8N3O6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 191 cm-1(0.33), 231 cm-1(0.35), 261 cm-1(0.38), 372 cm-1(0.21), 603 cm-1(0.07), 663 cm-1(0.12), 814 cm-1(0.86), 1407 cm-1(0.3), 1447 cm-1(0.56), 1497 cm-1(0.4), 1538 cm-1(1.0), 1658 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31987", "output": "5.21 5.39 5.17\n90 89 96\nH 0.338 0.046 0.001\nH 0.326 0.655 0.500\nH 0.311 0.333 0.500\nH 0.548 0.510 0.332\nH 0.548 0.510 0.668\nH 0.623 0.083 0.163\nH 0.623 0.082 0.837\nH 0.540 0.812 -0.000\nN 0.433 0.502 0.500\nN 0.121 0.491 -0.000\nN 0.527 0.006 0.000\nO 0.930 0.648 -0.001\nO 0.932 0.921 0.500\nO 0.670 0.531 -0.000\nO 0.804 0.129 0.500\nO 0.048 0.269 0.001\nO 0.197 0.974 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYMo3O8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.2), 251 cm-1(0.33), 332 cm-1(0.99), 392 cm-1(0.43), 412 cm-1(0.6), 452 cm-1(0.44), 503 cm-1(0.9), 573 cm-1(0.36), 693 cm-1(1.0), 764 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14002", "output": "5.82 5.82 5.18\n90 90 119\nLi 0.667 0.333 0.304\nY 0.333 0.667 0.271\nMo 0.853 0.147 0.746\nMo 0.293 0.147 0.746\nMo 0.853 0.707 0.746\nO 0.667 0.333 0.945\nO 0.672 0.836 0.977\nO 0.164 0.836 0.977\nO 0.164 0.328 0.977\nO 0.000 0.000 0.469\nO 0.978 0.489 0.530\nO 0.511 0.489 0.530\nO 0.511 0.022 0.530"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2Se3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28725", "output": "3.29 3.29 34.93\n90 90 120\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.279\nMo 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: Li5MnO5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.6), 332 cm-1(0.28), 372 cm-1(0.45), 402 cm-1(0.61), 442 cm-1(0.71), 482 cm-1(1.0), 523 cm-1(0.25), 583 cm-1(0.14), 623 cm-1(0.1), 653 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46516", "output": "4.00 5.03 5.59\n107 89 113\nLi 0.683 0.362 0.877\nLi 0.697 0.393 0.349\nLi 0.292 0.583 0.682\nLi 0.309 0.615 0.154\nLi 0.008 0.988 0.515\nMn 0.946 0.988 0.015\nO 0.145 0.272 0.848\nO 0.514 0.988 0.015\nO 0.155 0.298 0.327\nO 0.844 0.678 0.703\nO 0.861 0.704 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBe2BO3F2.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 734 cm-1(0.75), 774 cm-1(0.16), 834 cm-1(0.4), 1266 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21476", "output": "4.47 4.47 7.02\n108 90 119\nRb 0.005 0.000 -0.000\nBe 0.809 0.609 0.414\nBe 0.200 0.391 0.586\nB 0.505 -0.000 0.500\nO 0.813 0.000 0.500\nO 0.197 0.692 0.500\nO 0.505 0.308 0.500\nF 0.730 0.451 0.177\nF 0.279 0.549 0.823"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnF2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.66), 171 cm-1(0.73), 191 cm-1(0.63), 291 cm-1(0.91), 322 cm-1(1.0), 402 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10129", "output": "5.08 5.08 8.24\n90 90 90\nSn 0.021 0.021 0.500\nSn 0.479 0.521 0.750\nSn 0.521 0.479 0.250\nSn 0.979 0.979 0.000\nF 0.750 0.863 0.324\nF 0.250 0.137 0.824\nF 0.863 0.750 0.676\nF 0.363 0.750 0.074\nF 0.137 0.250 0.176\nF 0.250 0.637 0.426\nF 0.750 0.363 0.926\nF 0.637 0.250 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-69", "output": "3.49 3.49 12.68\n90 90 119\nNb 0.000 0.000 0.250\nNb 0.000 0.000 0.750\nSe 0.333 0.667 0.883\nSe 0.667 0.333 0.383\nSe 0.333 0.667 0.617\nSe 0.667 0.333 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe2S2.\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-29106", "output": "3.40 3.40 38.72\n90 90 120\nTe 0.333 0.667 0.330\nTe 0.667 0.333 0.045\nTe 0.667 0.333 0.142\nTe 0.333 0.667 0.233\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.512\nS 0.333 0.667 0.696\nS 0.333 0.667 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeP.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.37), 332 cm-1(0.35), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3072", "output": "3.61 3.61 5.99\n90 90 90\nLi 0.500 0.000 0.355\nLi 0.000 0.500 0.645\nBe 0.500 0.500 0.000\nBe 0.000 0.000 0.000\nP 0.500 0.000 0.781\nP 0.000 0.500 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbI3.\nThe space group number is: 194.\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-33837", "output": "10.48 10.48 4.00\n90 90 120\nTb 0.333 0.667 0.750\nTb 0.667 0.333 0.250\nI 0.206 0.412 0.250\nI 0.588 0.794 0.250\nI 0.206 0.794 0.250\nI 0.794 0.588 0.750\nI 0.412 0.206 0.750\nI 0.794 0.206 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeSiO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.33), 322 cm-1(0.11), 452 cm-1(0.77), 482 cm-1(0.37), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47125", "output": "4.41 5.28 4.41\n65 90 114\nLi 0.250 0.500 0.250\nLi 0.750 0.500 0.750\nFe 0.000 0.000 0.000\nSi 0.500 0.000 0.500\nO 0.396 0.225 0.171\nO 0.829 0.225 0.604\nO 0.604 0.775 0.396\nO 0.171 0.775 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaPaO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.17), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41319", "output": "4.35 4.35 4.35\n90 90 90\nNa 0.000 0.000 0.000\nPa 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: TeMoWSe2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28947", "output": "3.35 3.35 37.95\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.232\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 0.702\nSe 0.667 0.333 0.426\nSe 0.667 0.333 0.514\nSe 0.333 0.667 0.613\nS 0.667 0.333 0.054\nS 0.667 0.333 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4I2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 201 cm-1(1.0), 241 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22708", "output": "9.86 9.86 9.86\n147 147 46\nRb 0.500 0.000 0.500\nRb 0.150 0.150 0.000\nRb 0.850 0.850 0.000\nRb -0.000 0.500 0.500\nI 0.355 0.355 0.000\nI 0.645 0.645 -0.000\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.21), 392 cm-1(0.12), 513 cm-1(0.46), 583 cm-1(0.69), 683 cm-1(0.9), 724 cm-1(0.58), 814 cm-1(1.0), 864 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9427", "output": "5.03 5.31 6.49\n90 90 90\nMg 0.989 0.584 0.877\nMg 0.489 0.916 0.377\nMg 0.489 0.416 0.123\nMg 0.989 0.084 0.623\nSi -0.000 0.071 0.125\nSi 0.500 0.929 0.875\nSi 0.500 0.429 0.625\nSi -0.000 0.571 0.375\nN 0.410 0.609 0.845\nN 0.910 0.391 0.155\nN 0.910 0.891 0.345\nN 0.410 0.109 0.655\nN 0.347 0.549 0.404\nN 0.347 0.049 0.096\nN 0.847 0.951 0.904\nN 0.847 0.451 0.596"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPdF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.2), 342 cm-1(0.11), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7790", "output": "5.42 5.42 5.42\n54 54 54\nZn 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nF 0.399 0.087 0.760\nF 0.087 0.760 0.399\nF 0.240 0.601 0.913\nF 0.913 0.240 0.601\nF 0.601 0.913 0.240\nF 0.760 0.399 0.087"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH2O2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.36), 221 cm-1(0.52), 261 cm-1(0.84), 291 cm-1(1.0), 372 cm-1(0.24), 422 cm-1(0.11), 673 cm-1(0.73), 714 cm-1(0.68), 995 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12922", "output": "3.46 5.75 6.14\n118 107 88\nCd 0.850 0.875 0.690\nCd 0.159 0.185 0.310\nH 0.149 0.651 0.274\nH 0.876 0.378 0.726\nH 0.358 0.705 0.000\nH 0.506 0.310 -0.000\nO 0.791 0.198 0.567\nO 0.224 0.631 0.433\nO 0.074 0.713 0.000\nO 0.516 0.140 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8VO5F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.27), 261 cm-1(0.42), 322 cm-1(0.61), 472 cm-1(0.25), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47077", "output": "5.34 5.37 5.88\n90 116 118\nLi 0.241 0.478 0.362\nLi 0.130 0.235 0.655\nLi 0.406 0.893 0.640\nLi 0.716 0.344 0.008\nLi 0.316 0.687 0.969\nLi 0.587 0.093 0.358\nLi 0.889 0.784 0.362\nLi 0.755 0.518 0.653\nV 0.968 0.975 0.983\nO 0.514 0.604 0.759\nO 0.853 0.091 0.237\nO 0.152 0.763 0.234\nO 0.838 0.229 0.761\nO 0.133 0.903 0.755\nF 0.501 0.403 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF2.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.23), 563 cm-1(1.0), 754 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38395", "output": "2.41 3.70 5.27\n135 90 90\nBe 0.000 0.000 0.000\nF 0.500 0.578 0.789\nF 0.500 0.422 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3BWO9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.22), 201 cm-1(0.25), 241 cm-1(0.23), 281 cm-1(0.55), 392 cm-1(1.0), 472 cm-1(0.22), 543 cm-1(0.23), 593 cm-1(0.12), 663 cm-1(0.8), 794 cm-1(0.09), 1276 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57293", "output": "8.75 8.75 5.55\n90 90 120\nNd 0.726 0.641 0.206\nNd 0.085 0.726 0.706\nNd 0.359 0.085 0.206\nNd 0.915 0.274 0.206\nNd 0.641 0.915 0.706\nNd 0.274 0.359 0.706\nB 0.000 0.000 0.363\nB 0.000 0.000 0.863\nW 0.333 0.667 0.248\nW 0.667 0.333 0.748\nO 0.483 0.621 0.476\nO 0.047 0.871 0.355\nO 0.379 0.862 0.476\nO 0.517 0.379 0.976\nO 0.530 0.729 0.044\nO 0.871 0.824 0.855\nO 0.862 0.483 0.976\nO 0.200 0.470 0.044\nO 0.729 0.200 0.544\nO 0.271 0.800 0.044\nO 0.621 0.138 0.976\nO 0.138 0.517 0.476\nO 0.470 0.271 0.544\nO 0.129 0.176 0.355\nO 0.800 0.530 0.544\nO 0.176 0.047 0.855\nO 0.953 0.129 0.855\nO 0.824 0.953 0.355"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IF7.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.24), 362 cm-1(0.54), 583 cm-1(1.0), 653 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32986", "output": "5.26 5.26 8.86\n90 90 110\nI 0.633 0.633 0.000\nI 0.133 0.133 0.500\nF 0.906 0.542 0.896\nF 0.796 0.957 0.399\nF 0.296 0.457 0.101\nF 0.269 0.019 0.330\nF 0.019 0.269 0.670\nF 0.519 0.769 0.830\nF 0.769 0.519 0.170\nF 0.042 0.406 0.396\nF 0.949 0.949 0.000\nF 0.457 0.296 0.899\nF 0.449 0.449 0.500\nF 0.406 0.042 0.604\nF 0.542 0.906 0.104\nF 0.957 0.796 0.601"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.27), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29137", "output": "3.51 3.51 39.27\n89 90 119\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.516\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLi2MgP2O8.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.16), 291 cm-1(0.22), 362 cm-1(0.08), 472 cm-1(0.23), 533 cm-1(0.12), 563 cm-1(0.12), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35122", "output": "5.06 5.06 7.11\n89 89 120\nBa -0.000 0.000 0.500\nLi 0.333 0.667 0.761\nLi 0.667 0.333 0.239\nMg 0.000 0.000 0.000\nP 0.333 0.667 0.249\nP 0.667 0.333 0.751\nO 0.333 0.667 0.467\nO 0.667 0.333 0.533\nO 0.640 0.941 0.179\nO 0.059 0.699 0.179\nO 0.301 0.360 0.179\nO 0.360 0.059 0.821\nO 0.941 0.301 0.821\nO 0.699 0.640 0.821"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-116", "output": "2.99 2.99 2.99\n60 60 60\nMg 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 492 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4059", "output": "3.96 3.96 7.96\n90 90 90\nSm 0.500 0.000 0.852\nSm 0.000 0.500 0.148\nBr 0.000 0.500 0.653\nBr 0.500 0.000 0.347\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: CdI2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29604", "output": "4.29 4.29 27.51\n90 90 120\nCd 0.333 0.667 0.750\nCd 0.333 0.667 -0.000\nCd 0.667 0.333 0.250\nCd 0.667 0.333 0.500\nI 0.333 0.667 0.187\nI 0.000 0.000 0.813\nI 0.000 0.000 0.063\nI 0.667 0.333 0.937\nI 0.667 0.333 0.687\nI 0.000 0.000 0.313\nI 0.333 0.667 0.437\nI 0.000 0.000 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.55), 432 cm-1(1.0), 482 cm-1(0.19), 553 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44054", "output": "4.65 4.65 6.13\n90 90 90\nV 0.032 0.032 0.000\nV 0.968 0.968 0.500\nV 0.532 0.468 0.750\nV 0.468 0.532 0.250\nO 0.185 0.815 0.250\nO 0.685 0.685 0.500\nO 0.315 0.315 0.000\nO 0.815 0.185 0.750\nF 0.207 0.793 0.750\nF 0.707 0.707 0.000\nF 0.293 0.293 0.500\nF 0.793 0.207 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0), 432 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-284", "output": "3.25 3.25 9.53\n109 90 119\nSn 0.002 0.000 0.502\nSn 0.002 0.000 0.002\nO 0.260 0.516 0.388\nO 0.411 0.818 0.115\nO 0.745 0.485 0.616\nO 0.593 0.182 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Li3N2.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.49), 231 cm-1(1.0), 332 cm-1(0.58), 372 cm-1(0.71), 704 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18556", "output": "3.81 4.23 7.24\n90 90 90\nNa 0.335 0.500 0.478\nNa 0.654 0.000 0.636\nNa 0.592 0.500 0.142\nLi 0.988 0.000 0.276\nLi 0.452 0.000 0.975\nLi 0.020 0.500 0.831\nN 0.484 0.000 0.285\nN 0.517 0.500 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSeO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.41), 372 cm-1(0.35), 452 cm-1(0.35), 714 cm-1(1.0), 764 cm-1(0.28), 814 cm-1(0.4), 854 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46103", "output": "4.85 4.95 6.01\n90 90 90\nZn 0.965 0.068 0.000\nZn 0.465 0.932 0.500\nSe 0.522 0.651 0.000\nSe 0.022 0.349 0.500\nO 0.625 0.334 0.000\nO 0.182 0.686 0.000\nO 0.667 0.824 0.216\nO 0.167 0.176 0.284\nO 0.682 0.314 0.500\nO 0.125 0.666 0.500\nO 0.167 0.176 0.716\nO 0.667 0.824 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2OsCl4O2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.84), 111 cm-1(0.35), 181 cm-1(0.32), 291 cm-1(0.3), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8576", "output": "6.49 6.49 6.49\n99 114 114\nK 0.500 0.750 0.250\nK 0.500 0.250 0.750\nOs 0.000 0.000 0.000\nCl 0.510 0.755 0.755\nCl 0.490 0.245 0.245\nCl 0.000 0.245 0.755\nCl -0.000 0.755 0.245\nO 0.000 0.791 0.791\nO -0.000 0.209 0.209"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSn4O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.19), 261 cm-1(0.14), 322 cm-1(0.74), 432 cm-1(1.0), 503 cm-1(0.31), 603 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9286", "output": "3.28 7.66 8.21\n109 90 102\nZn 0.737 0.132 0.860\nSn 0.780 0.220 0.470\nSn 0.499 0.657 0.810\nSn 0.372 0.404 0.148\nSn 0.085 0.830 0.466\nO 0.514 0.687 0.325\nO 0.851 0.360 0.298\nO 0.027 0.712 0.656\nO 0.354 0.367 0.620\nO 0.190 0.038 0.349\nO 0.233 0.124 0.979\nO 0.679 0.016 0.606\nO 0.893 0.445 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiN.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.98), 161 cm-1(0.72), 221 cm-1(1.0), 271 cm-1(0.14), 332 cm-1(0.27), 412 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55019", "output": "4.01 4.01 6.05\n90 90 90\nNa 0.500 0.000 0.202\nNa 0.000 0.000 0.500\nNa 0.000 0.500 0.798\nNa 0.500 0.500 0.500\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nN 0.500 0.000 0.792\nN 0.000 0.500 0.208"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSb2Te4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 101 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3909", "output": "14.16 14.16 14.16\n17 17 17\nSn 0.000 0.000 0.000\nSb 0.427 0.427 0.427\nSb 0.573 0.573 0.573\nTe 0.133 0.133 0.133\nTe 0.867 0.867 0.867\nTe 0.288 0.288 0.288\nTe 0.712 0.712 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29365", "output": "2.83 2.83 4.31\n89 90 119\nNi 1.000 0.000 0.000\nO 0.333 0.667 0.218\nO 0.667 0.333 0.782"}, {"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(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28746", "output": "3.35 3.35 35.92\n89 90 120\nTe 0.667 0.333 0.415\nTe 0.667 0.333 0.521\nMo 0.333 0.667 0.098\nMo 0.333 0.667 0.468\nMo 0.667 0.333 0.275\nMo 0.667 0.333 0.662\nSe 0.333 0.667 0.321\nSe 0.333 0.667 0.708\nSe 0.333 0.667 0.228\nSe 0.333 0.667 0.616\nS 0.667 0.333 0.056\nS 0.667 0.333 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSrO2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 241 cm-1(0.71), 291 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52356", "output": "3.82 3.82 5.40\n90 90 90\nBa 0.500 0.500 0.500\nSr 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5HO8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.11), 382 cm-1(0.51), 412 cm-1(0.48), 452 cm-1(0.2), 523 cm-1(1.0), 613 cm-1(0.2), 663 cm-1(0.36), 754 cm-1(0.11), 824 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54772", "output": "5.63 5.63 8.83\n90 90 119\nAl 0.834 0.166 0.866\nAl 0.667 0.333 0.548\nAl 0.667 0.333 0.159\nAl 0.333 0.667 0.659\nAl 0.669 0.834 0.366\nAl 0.333 0.667 0.048\nAl 0.166 0.834 0.366\nAl 0.331 0.166 0.866\nAl 0.834 0.669 0.866\nAl 0.166 0.331 0.366\nH -0.000 -0.000 0.598\nH 0.000 0.000 0.098\nO 0.668 0.834 0.763\nO 0.834 0.668 0.263\nO 0.834 0.166 0.263\nO 0.332 0.166 0.263\nO 0.166 0.332 0.763\nO 0.166 0.834 0.763\nO 0.971 0.485 0.001\nO -0.000 -0.000 0.985\nO 0.514 0.485 0.001\nO 0.029 0.515 0.501\nO 0.485 0.971 0.501\nO 0.486 0.515 0.501\nO 0.667 0.333 0.755\nO 0.000 0.000 0.485\nO 0.515 0.029 0.001\nO 0.333 0.667 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMgNiH4.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.18), 171 cm-1(0.17), 281 cm-1(0.15), 543 cm-1(0.4), 704 cm-1(0.56), 834 cm-1(0.44), 1447 cm-1(1.0), 1487 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55713", "output": "6.69 6.69 6.69\n90 90 90\nCa 0.660 0.840 0.160\nCa 0.840 0.160 0.660\nCa 0.160 0.660 0.840\nCa 0.340 0.340 0.340\nMg 0.342 0.158 0.842\nMg 0.158 0.842 0.342\nMg 0.842 0.342 0.158\nMg 0.658 0.658 0.658\nNi 0.048 0.048 0.048\nNi 0.452 0.952 0.548\nNi 0.548 0.452 0.952\nNi 0.952 0.548 0.452\nH 0.591 0.091 0.409\nH 0.909 0.909 0.909\nH 0.056 0.564 0.237\nH 0.237 0.056 0.564\nH 0.564 0.237 0.056\nH 0.936 0.763 0.556\nH 0.737 0.444 0.436\nH 0.944 0.064 0.263\nH 0.263 0.944 0.064\nH 0.763 0.556 0.936\nH 0.064 0.263 0.944\nH 0.556 0.936 0.763\nH 0.409 0.591 0.091\nH 0.444 0.436 0.737\nH 0.436 0.737 0.444\nH 0.091 0.409 0.591"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPd2Br.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.79), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51320", "output": "4.47 4.47 4.47\n60 59 60\nB 0.500 0.500 0.500\nPd 0.000 1.000 0.000\nPd 0.750 0.750 0.750\nBr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaH2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.54), 171 cm-1(1.0), 322 cm-1(0.68), 744 cm-1(0.73), 834 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36118", "output": "3.75 3.75 5.29\n90 90 90\nK 0.500 0.500 0.000\nNa 0.000 0.000 0.500\nH 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: NdCuTeO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.11), 322 cm-1(1.0), 412 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39436", "output": "4.12 4.12 9.42\n90 90 90\nNd 0.500 0.000 0.377\nNd 0.000 0.500 0.623\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nTe 0.000 0.500 0.182\nTe 0.500 0.000 0.818\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: CaBe3O4.\nThe space group number is: 190.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.35), 382 cm-1(0.06), 744 cm-1(1.0), 925 cm-1(0.52), 1015 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49907", "output": "4.58 4.58 8.77\n90 90 120\nCa 0.333 0.667 0.750\nCa 0.667 0.333 0.250\nBe 0.333 0.667 0.430\nBe 0.000 0.000 0.000\nBe 0.000 0.000 0.500\nBe 0.333 0.667 0.070\nBe 0.667 0.333 0.930\nBe 0.667 0.333 0.570\nO 0.000 0.336 0.000\nO 0.000 0.336 0.500\nO 0.333 0.667 0.250\nO 0.336 0.000 0.000\nO 0.336 0.000 0.500\nO 0.667 0.333 0.750\nO 0.664 0.664 0.000\nO 0.664 0.664 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CuCl2F2.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.5), 151 cm-1(1.0), 201 cm-1(0.75), 261 cm-1(0.84), 412 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35258", "output": "6.18 6.18 7.93\n90 112 90\nK 0.122 0.500 0.245\nK 0.622 0.000 0.245\nK 0.878 0.500 0.755\nK 0.378 0.000 0.755\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nCl 0.160 0.000 0.320\nCl 0.840 0.000 0.680\nCl 0.660 0.500 0.320\nCl 0.340 0.500 0.680\nF 0.778 0.222 -0.000\nF 0.222 0.778 0.000\nF 0.278 0.278 -0.000\nF 0.722 0.722 0.000"}, {"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-56474", "output": "4.09 4.09 5.79\n90 90 90\nAg 0.750 0.750 0.750\nAg 0.250 0.250 0.250\nBr 0.250 0.250 0.750\nBr 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: F.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 121 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25204", "output": "3.05 3.05 6.47\n90 89 113\nF 0.901 0.401 0.599\nF 0.401 0.901 0.901\nF 0.099 0.599 0.401\nF 0.599 0.099 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe space group number is: 186.\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-22623", "output": "3.84 3.84 31.40\n90 90 120\nZn 0.667 0.333 0.200\nZn 0.000 0.000 0.300\nZn 0.333 0.667 0.400\nZn 0.000 0.000 0.000\nZn 0.667 0.333 0.600\nZn 0.000 0.000 0.500\nZn 0.333 0.667 0.700\nZn 0.667 0.333 0.900\nZn 0.000 0.000 0.800\nZn 0.333 0.667 0.100\nS 0.667 0.333 0.975\nS 0.667 0.333 0.275\nS 0.000 0.000 0.075\nS 0.667 0.333 0.675\nS 0.000 0.000 0.875\nS 0.333 0.667 0.775\nS 0.000 0.000 0.575\nS 0.333 0.667 0.175\nS 0.333 0.667 0.475\nS 0.000 0.000 0.375"}, {"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(0.28), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28814", "output": "3.39 3.39 34.75\n90 90 120\nTe 0.334 0.667 0.721\nTe 0.333 0.667 0.612\nMo 0.333 0.666 0.091\nMo 0.667 0.334 0.279\nW 0.333 0.667 0.467\nW 0.667 0.333 0.667\nSe 0.334 0.667 0.326\nSe 0.666 0.333 0.043\nSe 0.667 0.334 0.419\nSe 0.666 0.333 0.138\nSe 0.667 0.333 0.515\nSe 0.333 0.667 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VCr3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.58), 251 cm-1(0.84), 322 cm-1(1.0), 342 cm-1(0.57), 412 cm-1(1.0), 442 cm-1(0.48), 482 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44417", "output": "5.80 5.80 9.29\n90 90 120\nLi 0.667 0.333 0.894\nLi 0.000 0.000 0.996\nLi 0.000 0.000 0.496\nLi 0.333 0.667 0.394\nV 0.667 0.333 0.493\nV 0.333 0.667 0.993\nCr 0.171 0.829 0.714\nCr 0.171 0.342 0.714\nCr 0.658 0.829 0.714\nCr 0.829 0.658 0.214\nCr 0.829 0.171 0.214\nCr 0.342 0.171 0.214\nO 0.662 0.831 0.098\nO 0.169 0.338 0.098\nO 0.333 0.667 0.602\nO 0.479 0.958 0.842\nO 0.479 0.521 0.842\nO 0.338 0.169 0.598\nO 0.521 0.479 0.342\nO 0.958 0.479 0.342\nO 0.831 0.662 0.598\nO 0.000 0.000 0.808\nO 0.000 0.000 0.308\nO 0.667 0.333 0.102\nO 0.042 0.521 0.842\nO 0.831 0.169 0.598\nO 0.521 0.042 0.342\nO 0.169 0.831 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBSe3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.25), 553 cm-1(1.0), 623 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13067", "output": "6.22 7.10 7.12\n108 103 113\nTl 0.936 0.460 0.351\nTl 0.085 0.109 0.649\nB 0.350 0.772 0.047\nB 0.803 0.725 0.953\nSe 0.583 0.694 0.665\nSe 0.419 0.029 0.335\nSe 0.095 0.079 0.130\nSe 0.465 0.949 0.870\nSe 0.960 0.518 0.896\nSe 0.565 0.623 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAsPd.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.67), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16175", "output": "4.40 4.40 4.76\n90 90 120\nBa 0.000 0.000 0.000\nAs 0.667 0.333 0.500\nPd 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CS2.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 1487 cm-1(1.0), 1528 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4388", "output": "4.09 4.09 9.13\n90 90 97\nC 0.000 0.000 0.000\nC 0.500 0.500 0.500\nS 0.201 0.201 0.122\nS 0.299 0.299 0.622\nS 0.701 0.701 0.378\nS 0.799 0.799 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3SbSe4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.21), 101 cm-1(0.33), 151 cm-1(1.0), 241 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2850", "output": "6.47 6.47 6.47\n109 109 109\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nSe 0.390 0.390 0.390\nSe -0.000 0.610 -0.000\nSe 0.610 -0.000 -0.000\nSe 0.000 0.000 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnF4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.39), 151 cm-1(0.83), 181 cm-1(1.0), 251 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8305", "output": "3.98 3.98 5.74\n89 89 90\nCa 0.997 0.007 0.500\nSn 0.497 0.507 -0.000\nF 0.997 0.507 0.265\nF 0.997 0.507 0.734\nF 0.497 0.007 0.734\nF 0.497 0.007 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3NbO8.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.48), 291 cm-1(0.15), 402 cm-1(0.43), 513 cm-1(1.0), 553 cm-1(0.47), 844 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11169", "output": "6.21 6.21 6.21\n102 113 113\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nK -0.000 0.500 0.500\nNb 0.000 0.000 0.000\nO 0.569 0.806 0.806\nO -0.000 0.194 0.763\nO 0.000 0.763 0.194\nO 0.431 0.237 0.237\nO 0.285 0.336 0.336\nO 0.000 0.664 0.949\nO -0.000 0.949 0.664\nO 0.715 0.051 0.051"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaS.\nThe space group number is: 225.\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-1315", "output": "4.54 4.54 4.54\n60 60 60\nBa 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: Sr2NCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.14), 171 cm-1(0.15), 251 cm-1(1.0), 382 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1972", "output": "7.38 7.38 7.38\n30 30 30\nSr 0.769 0.769 0.769\nSr 0.231 0.231 0.231\nN 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 432 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22639", "output": "5.93 5.93 6.40\n117 117 90\nSi 0.750 -0.000 -0.000\nSi 0.250 -0.000 -0.000\nSe 0.124 0.343 0.249\nSe 0.876 0.657 0.751\nSe 0.376 0.095 0.751\nSe 0.624 0.905 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCl3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.16), 312 cm-1(1.0), 432 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13916", "output": "5.96 5.96 6.12\n99 99 119\nAl 0.833 0.167 -0.000\nAl 0.167 0.833 0.000\nCl 0.782 0.782 0.768\nCl 0.218 0.218 0.232\nCl 0.575 0.930 0.229\nCl 0.070 0.425 0.771\nCl 0.425 0.070 0.771\nCl 0.930 0.575 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 281 cm-1(1.0), 422 cm-1(0.26), 462 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26358", "output": "3.88 3.88 8.96\n90 90 90\nHo 0.000 0.000 0.000\nBi 0.500 0.500 0.720\nBi 0.500 0.500 0.280\nCl 0.000 0.000 0.500\nO 0.500 0.000 0.847\nO 0.500 0.000 0.153\nO 0.000 0.500 0.153\nO 0.000 0.500 0.847"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.24), 141 cm-1(0.28), 221 cm-1(1.0), 291 cm-1(0.21), 412 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45986", "output": "6.11 6.11 6.11\n58 58 58\nY 0.224 0.224 0.224\nY 0.724 0.724 0.724\nBi 0.007 0.007 0.007\nBi 0.507 0.507 0.507\nO 0.083 0.854 0.411\nO 0.583 0.911 0.354\nO 0.354 0.583 0.911\nO 0.411 0.083 0.854\nO 0.854 0.411 0.083\nO 0.911 0.354 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg2Sb2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.63), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2994", "output": "4.66 4.66 7.54\n90 90 119\nCa 0.000 0.000 0.000\nMg 0.667 0.333 0.368\nMg 0.333 0.667 0.632\nSb 0.333 0.667 0.243\nSb 0.667 0.333 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2Se.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 141 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49981", "output": "4.92 7.17 7.00\n90 90 90\nAg 0.500 0.857 0.430\nAg 0.000 0.329 0.298\nAg -0.000 0.829 0.202\nAg 0.500 0.357 0.070\nAg -0.000 0.643 0.570\nAg 0.500 0.171 0.702\nAg 0.500 0.671 0.798\nAg 0.000 0.143 0.930\nSe 0.000 0.537 -0.033\nSe -0.000 0.037 0.533\nSe 0.500 0.963 0.033\nSe 0.500 0.463 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSe.\nThe space group number is: 225.\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-1251", "output": "4.15 4.15 4.15\n60 60 60\nYb 0.500 0.500 0.500\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd5AgS8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.29), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13361", "output": "7.42 7.42 7.42\n109 109 108\nNd 0.112 0.744 0.870\nNd 0.256 0.626 0.368\nNd 0.374 0.242 0.630\nNd 0.625 0.375 0.250\nNd 0.758 0.888 0.132\nAg 0.875 0.125 0.750\nS 0.991 0.850 0.499\nS 0.482 0.992 0.854\nS 0.508 0.009 0.359\nS 0.150 0.148 0.141\nS 0.372 0.518 0.010\nS 0.638 0.628 0.646\nS 0.852 0.492 0.001\nS 0.008 0.362 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH12Cl2O6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 201 cm-1(0.07), 251 cm-1(0.07), 422 cm-1(0.12), 462 cm-1(1.0), 573 cm-1(0.37), 683 cm-1(0.23), 714 cm-1(0.15), 1578 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34790", "output": "7.94 7.94 4.05\n90 90 120\nSr 0.000 0.000 0.000\nH 0.551 0.901 0.898\nH 0.099 0.650 0.898\nH 0.449 0.350 0.102\nH 0.650 0.099 0.102\nH 0.901 0.551 0.102\nH 0.350 0.449 0.898\nH 0.114 0.357 0.482\nH 0.243 0.886 0.482\nH 0.757 0.643 0.518\nH 0.357 0.114 0.518\nH 0.886 0.243 0.518\nH 0.643 0.757 0.482\nCl 0.667 0.333 0.421\nCl 0.333 0.667 0.579\nO 0.000 0.674 0.000\nO 0.225 0.000 0.500\nO 0.000 0.225 0.500\nO 0.775 0.775 0.500\nO 0.674 0.000 0.000\nO 0.326 0.326 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBr3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.16), 171 cm-1(1.0), 221 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12164", "output": "7.07 7.07 6.78\n79 100 60\nY 0.166 0.166 0.000\nY 0.834 0.834 0.000\nBr 0.071 0.583 0.752\nBr 0.417 0.929 0.752\nBr 0.233 0.767 0.255\nBr 0.767 0.233 0.745\nBr 0.583 0.071 0.248\nBr 0.929 0.417 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 171 cm-1(0.25), 281 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3552", "output": "4.12 4.12 7.24\n90 90 90\nPb 0.000 0.500 0.793\nPb 0.500 0.000 0.207\nCl 0.500 0.000 0.647\nCl 0.000 0.500 0.353\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: CaSiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.31), 392 cm-1(1.0), 704 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8104", "output": "3.60 3.60 3.60\n90 90 90\nCa 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb4O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.12), 80 cm-1(0.15), 161 cm-1(0.46), 191 cm-1(0.94), 231 cm-1(0.59), 261 cm-1(0.54), 281 cm-1(0.46), 312 cm-1(0.5), 372 cm-1(0.6), 422 cm-1(1.0), 472 cm-1(0.62), 523 cm-1(0.35), 553 cm-1(0.31), 613 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9282", "output": "3.25 6.65 9.82\n65 90 82\nMg 0.585 0.855 0.802\nSb 0.345 0.734 0.522\nSb 0.989 0.280 0.867\nSb 0.126 0.628 0.107\nSb 0.727 0.227 0.443\nO 0.206 0.325 0.279\nO 0.605 0.719 0.198\nO 0.503 0.244 0.750\nO 0.884 0.623 0.711\nO 0.800 -0.049 0.399\nO 0.069 0.896 0.912\nO 0.297 0.989 0.593\nO 0.640 0.538 0.007"}, {"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(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29330", "output": "5.20 7.38 9.02\n88 89 74\nAl 0.362 0.540 0.493\nAl 0.355 0.542 0.829\nAl 0.862 0.540 0.993\nAl 0.855 0.542 0.329\nSi 0.056 0.931 0.336\nSi 0.070 0.929 0.664\nSi 0.556 0.931 0.836\nSi 0.570 0.929 0.164\nH 0.625 0.281 0.671\nH 0.705 0.694 0.562\nH 0.107 0.287 0.814\nH 0.109 0.283 0.502\nH 0.125 0.281 0.171\nH 0.205 0.694 0.062\nH 0.609 0.283 0.002\nH 0.607 0.287 0.314\nO 0.682 0.703 0.161\nO 0.111 0.705 0.352\nO 0.182 0.703 0.661\nO 0.065 0.026 0.497\nO 0.264 0.002 0.226\nO 0.257 0.025 0.765\nO 0.611 0.705 0.852\nO 0.600 0.408 0.356\nO 0.599 0.412 0.972\nO 0.522 0.412 0.666\nO 0.612 0.694 0.469\nO 0.100 0.408 0.856\nO 0.099 0.412 0.472\nO 0.022 0.412 0.166\nO 0.112 0.694 0.969\nO 0.757 0.025 0.265\nO 0.565 0.026 0.997\nO 0.764 0.002 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Te5.\nThe space group number is: 87.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 181 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2175", "output": "6.66 6.66 6.66\n105 105 117\nGa 0.250 0.750 0.500\nGa 0.750 0.250 0.500\nTe 0.190 0.669 0.859\nTe 0.810 0.331 0.141\nTe 0.669 0.810 0.479\nTe 0.331 0.190 0.521\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiTe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.58), 261 cm-1(1.0), 332 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2349", "output": "4.80 4.80 7.68\n90 90 90\nK 0.500 0.000 0.663\nK 0.000 0.500 0.337\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nTe 0.500 0.000 0.200\nTe 0.000 0.500 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgPO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.07), 372 cm-1(0.18), 452 cm-1(0.2), 593 cm-1(0.17), 975 cm-1(1.0), 1005 cm-1(0.92), 1035 cm-1(0.5), 1085 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38268", "output": "5.45 8.75 9.36\n90 90 90\nRb 0.231 0.497 0.221\nRb 0.231 0.997 0.279\nRb 0.731 0.003 0.721\nRb 0.731 0.503 0.779\nMg 0.247 0.311 0.580\nMg 0.247 0.811 0.920\nMg 0.747 0.189 0.080\nMg 0.747 0.689 0.420\nP 0.746 0.295 0.417\nP 0.746 0.795 0.083\nP 0.246 0.205 0.917\nP 0.246 0.705 0.583\nO 0.849 0.244 0.271\nO 0.849 0.744 0.229\nO 0.736 0.470 0.422\nO 0.736 0.970 0.078\nO 0.484 0.229 0.442\nO 0.484 0.729 0.058\nO 0.420 0.765 0.464\nO 0.984 0.271 0.942\nO 0.349 0.256 0.771\nO 0.349 0.756 0.729\nO 0.236 0.030 0.922\nO 0.236 0.530 0.578\nO 0.920 0.235 0.536\nO 0.984 0.771 0.558\nO 0.420 0.265 0.036\nO 0.920 0.735 0.964"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCu3Te4.\nThe space group number is: 215.\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-36720", "output": "5.92 5.92 5.92\n90 90 90\nV 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 0.747 0.747 0.253\nTe 0.747 0.253 0.747\nTe 0.253 0.747 0.747\nTe 0.253 0.253 0.253"}, {"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: 171 cm-1(0.97), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28993", "output": "3.44 3.44 38.91\n89 90 120\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.046\nTe 0.667 0.333 0.142\nTe 0.333 0.667 0.610\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 0.667 0.333 0.427\nSe 0.667 0.333 0.512\nSe 0.333 0.667 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSe6Cl2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.96), 121 cm-1(1.0), 151 cm-1(0.67), 211 cm-1(0.31), 322 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13028", "output": "4.35 8.58 12.94\n90 99 90\nPd -0.000 0.500 0.500\nPd 0.000 0.000 0.000\nSe 0.817 0.620 0.849\nSe 0.979 0.865 0.644\nSe 0.188 0.768 0.493\nSe 0.812 0.268 0.007\nSe 0.812 0.232 0.507\nSe 0.188 0.732 0.993\nSe 0.979 0.635 0.144\nSe 0.183 0.380 0.151\nSe 0.021 0.365 0.856\nSe 0.817 0.880 0.349\nSe 0.183 0.120 0.651\nSe 0.021 0.135 0.356\nCl 0.375 0.467 0.650\nCl 0.625 0.533 0.350\nCl 0.375 0.033 0.150\nCl 0.625 0.967 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnI2.\nThe space group number is: 136.\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-37303", "output": "7.56 7.56 4.65\n90 90 90\nSn 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nI 0.297 0.297 0.000\nI 0.703 0.703 0.000\nI 0.203 0.797 0.500\nI 0.797 0.203 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTm2F8.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.21), 191 cm-1(0.24), 231 cm-1(1.0), 261 cm-1(0.58), 332 cm-1(0.27), 402 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21503", "output": "4.24 6.26 6.26\n112 95 95\nBa 0.000 0.000 0.000\nTm 0.500 0.324 0.676\nTm 0.500 0.676 0.324\nF 0.000 0.738 0.262\nF -0.000 0.262 0.738\nF 0.225 0.395 0.395\nF 0.437 0.671 0.953\nF 0.563 0.047 0.329\nF 0.563 0.329 0.047\nF 0.437 0.953 0.671\nF 0.775 0.605 0.605"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbS.\nThe space group number is: 71.\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-22600", "output": "4.94 6.05 6.05\n68 65 65\nRb 0.727 0.773 0.773\nRb 0.273 0.227 0.227\nS -0.000 0.157 0.843\nS 0.000 0.843 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbI2.\nThe space group number is: 164.\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-29624", "output": "4.43 4.43 6.94\n90 90 120\nYb 0.000 0.000 0.000\nI 0.667 0.333 0.746\nI 0.333 0.667 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 161 cm-1(0.13), 342 cm-1(1.0), 462 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3927", "output": "4.09 4.09 6.82\n90 90 90\nPr 0.000 0.500 0.176\nPr 0.500 0.000 0.824\nCl 0.000 0.500 0.628\nCl 0.500 0.000 0.372\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: IrCl3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.12), 281 cm-1(0.79), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3831", "output": "6.10 6.10 5.95\n99 99 120\nIr 0.167 0.833 0.000\nIr 0.833 0.167 -0.000\nCl 0.923 0.573 0.231\nCl 0.427 0.077 0.769\nCl 0.776 0.776 0.767\nCl 0.224 0.224 0.233\nCl 0.573 0.923 0.231\nCl 0.077 0.427 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMnAs.\nThe space group number is: 129.\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-4999", "output": "3.90 3.90 11.32\n90 90 90\nRb 0.500 0.000 0.303\nRb 0.000 0.500 0.697\nMn 0.500 0.500 0.000\nMn 0.000 0.000 0.000\nAs 0.000 0.500 0.125\nAs 0.500 0.000 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSe.\nThe space group number is: 63.\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-296", "output": "4.29 4.30 6.34\n90 109 90\nSn 0.127 0.750 0.254\nSn 0.873 0.250 0.746\nSe 0.357 0.750 0.714\nSe 0.643 0.250 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3GaO6.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.18), 312 cm-1(1.0), 352 cm-1(0.71), 412 cm-1(0.22), 543 cm-1(0.15), 573 cm-1(0.14), 593 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34385", "output": "5.43 7.12 7.12\n102 90 90\nY 0.532 0.298 0.088\nY 0.532 0.912 0.702\nY 0.079 0.602 0.398\nY 0.579 0.398 0.602\nY 0.032 0.702 0.912\nY 0.032 0.088 0.298\nGa 0.502 0.807 0.193\nGa 0.002 0.193 0.807\nO 0.355 0.961 0.039\nO 0.321 0.578 0.106\nO 0.855 0.039 0.961\nO 0.821 0.422 0.894\nO 0.305 0.323 0.357\nO 0.340 0.216 0.784\nO 0.305 0.643 0.677\nO 0.821 0.106 0.578\nO 0.805 0.677 0.643\nO 0.805 0.357 0.323\nO 0.321 0.894 0.422\nO 0.840 0.784 0.216"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YMo3O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 201 cm-1(0.36), 231 cm-1(0.61), 261 cm-1(0.7), 302 cm-1(0.44), 382 cm-1(0.59), 412 cm-1(0.44), 513 cm-1(1.0), 593 cm-1(0.3), 653 cm-1(0.26), 683 cm-1(0.45), 744 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12706", "output": "5.20 5.76 5.76\n60 90 90\nY 0.263 0.679 0.679\nMo 0.742 0.164 0.691\nMo 0.747 0.147 0.148\nMo 0.742 0.691 0.164\nO 0.547 0.486 0.015\nO 0.941 0.333 0.334\nO 0.981 0.328 0.837\nO 0.957 0.839 0.839\nO 0.547 0.014 0.487\nO 0.474 -0.017 -0.016\nO 0.981 0.836 0.329\nO 0.538 0.497 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeOF2.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.14), 181 cm-1(0.54), 231 cm-1(0.22), 302 cm-1(0.48), 332 cm-1(0.69), 362 cm-1(0.16), 482 cm-1(0.28), 513 cm-1(0.39), 613 cm-1(1.0), 714 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25035", "output": "5.33 7.99 5.67\n90 98 90\nTe 0.480 0.138 0.645\nTe 0.885 0.909 0.054\nTe 0.520 0.638 0.355\nTe 0.115 0.409 0.946\nO 0.302 0.612 0.047\nO 0.623 0.857 0.254\nO 0.698 0.112 0.953\nO 0.377 0.357 0.746\nF 0.362 0.328 0.255\nF 0.638 0.828 0.745\nF 0.031 0.063 0.306\nF 0.221 0.764 0.430\nF 0.969 0.563 0.694\nF 0.809 0.559 0.162\nF 0.779 0.264 0.570\nF 0.191 0.059 0.838"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.7), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3207", "output": "5.03 5.03 5.75\n115 115 89\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nB 0.500 0.500 0.000\nB 0.750 0.250 0.500\nS 0.819 0.875 0.250\nS 0.625 0.181 0.750\nS 0.431 0.375 0.250\nS 0.125 0.569 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.28), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21618", "output": "4.05 4.05 4.05\n90 90 90\nSc 0.000 0.000 0.000\nF 0.000 0.500 0.000\nF 0.500 0.000 0.000\nF 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScMo3O8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.46), 261 cm-1(0.31), 362 cm-1(1.0), 402 cm-1(0.84), 442 cm-1(0.3), 472 cm-1(0.33), 503 cm-1(0.6), 583 cm-1(0.33), 673 cm-1(0.75), 754 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14003", "output": "5.76 5.76 4.97\n90 90 120\nLi 0.667 0.333 0.303\nSc 0.333 0.667 0.273\nMo 0.294 0.147 0.748\nMo 0.853 0.706 0.748\nMo 0.853 0.147 0.748\nO 0.667 0.333 0.943\nO 0.168 0.335 0.990\nO 0.665 0.832 0.990\nO 0.168 0.832 0.990\nO 0.000 0.000 0.463\nO 0.506 0.012 0.518\nO 0.988 0.494 0.518\nO 0.506 0.494 0.518"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeBr3.\nThe space group number is: 33.\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-13404", "output": "7.48 8.11 11.14\n90 90 90\nRb 0.966 0.416 0.750\nRb 0.466 0.084 0.250\nRb 0.534 0.916 0.750\nRb 0.034 0.584 0.250\nGe 0.485 0.472 0.517\nGe 0.515 0.528 0.017\nGe 0.015 0.972 0.517\nGe 0.985 0.028 0.017\nBr 0.578 0.502 0.246\nBr 0.922 0.002 0.246\nBr 0.692 0.187 0.965\nBr 0.422 0.498 0.746\nBr 0.808 0.687 0.965\nBr 0.178 0.296 0.039\nBr 0.308 0.813 0.465\nBr 0.822 0.704 0.539\nBr 0.078 -0.002 0.746\nBr 0.322 0.796 0.039\nBr 0.192 0.313 0.465\nBr 0.678 0.204 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMn3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.54), 362 cm-1(1.0), 422 cm-1(0.57), 462 cm-1(0.62), 563 cm-1(0.22), 613 cm-1(0.11), 704 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44636", "output": "5.71 5.71 8.97\n90 90 120\nTi 0.667 0.333 0.505\nTi 0.333 0.667 0.005\nMn 0.336 0.168 0.787\nMn 0.832 0.664 0.787\nMn 0.832 0.168 0.787\nMn 0.168 0.832 0.287\nMn 0.168 0.336 0.287\nMn 0.664 0.832 0.287\nO 0.165 0.331 0.899\nO 0.333 0.667 0.397\nO 0.481 0.962 0.166\nO 0.038 0.519 0.166\nO 0.835 0.165 0.399\nO 0.165 0.835 0.899\nO 0.962 0.481 0.666\nO 0.000 0.000 0.683\nO 0.835 0.669 0.399\nO 0.000 0.000 0.183\nO 0.481 0.519 0.166\nO 0.667 0.333 0.897\nO 0.519 0.481 0.666\nO 0.331 0.165 0.399\nO 0.519 0.038 0.666\nO 0.669 0.835 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLuSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1726", "output": "8.25 8.25 8.25\n28 28 28\nRb 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nSe 0.231 0.231 0.231\nSe 0.769 0.769 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 291 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31796", "output": "3.33 13.23 3.33\n90 120 90\nW 0.333 0.750 0.667\nW 0.667 0.250 0.333\nSe 0.333 0.377 0.667\nSe 0.667 0.877 0.333\nSe 0.667 0.623 0.333\nSe 0.333 0.123 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoHO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0), 603 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18878", "output": "4.64 4.64 4.64\n36 36 36\nCo 0.000 0.000 0.000\nH 0.500 0.500 0.500\nO 0.407 0.407 0.407\nO 0.593 0.593 0.593"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBaSiHO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 171 cm-1(0.31), 442 cm-1(0.3), 683 cm-1(0.34), 804 cm-1(0.28), 894 cm-1(1.0), 1226 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36727", "output": "5.94 8.18 6.01\n90 118 90\nRb 0.366 0.229 0.712\nRb 0.634 0.729 0.288\nBa 0.013 0.484 0.005\nBa 0.987 0.984 0.995\nSi 0.695 0.246 0.378\nSi 0.305 0.746 0.622\nH 0.513 0.009 0.455\nH 0.487 0.509 0.545\nO 0.844 0.241 0.209\nO 0.156 0.741 0.791\nO 0.886 0.236 0.682\nO 0.114 0.736 0.318\nO 0.493 0.399 0.310\nO 0.507 0.899 0.690\nO 0.508 0.071 0.305\nO 0.492 0.571 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgHgSI.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.42), 121 cm-1(0.22), 211 cm-1(0.3), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12500", "output": "7.17 7.72 8.57\n90 90 90\nAg 0.110 0.175 0.394\nAg 0.610 0.325 0.606\nAg 0.390 0.825 0.894\nAg 0.890 0.675 0.106\nHg 0.247 0.274 0.982\nHg 0.253 0.726 0.482\nHg 0.753 0.774 0.518\nHg 0.747 0.226 0.018\nS -0.000 0.362 0.155\nS 0.500 0.638 0.655\nS 0.000 0.862 0.345\nS 0.500 0.138 0.845\nI -0.009 0.882 0.853\nI 0.491 0.618 0.147\nI 0.509 0.118 0.353\nI 0.009 0.382 0.647"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2O.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.29), 151 cm-1(0.24), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37022", "output": "4.19 6.98 6.98\n119 89 90\nK 0.067 0.923 0.257\nK 0.567 0.332 0.405\nK 0.567 0.071 0.667\nK 0.067 0.742 0.667\nK 0.567 0.594 0.928\nK 0.067 0.332 0.076\nO 0.568 0.665 0.334\nO 0.067 0.332 0.667\nO 0.567 0.999 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTeMoO6.\nThe space group number is: 18.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.55), 332 cm-1(0.15), 372 cm-1(0.18), 613 cm-1(1.0), 844 cm-1(0.25), 894 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11769", "output": "5.12 5.34 8.95\n90 90 90\nMn 0.000 0.000 0.474\nMn 0.500 0.500 0.526\nTe 0.000 0.500 0.246\nTe 0.500 0.000 0.754\nMo 0.500 0.000 0.187\nMo 0.000 0.500 0.813\nO 0.843 0.291 0.929\nO 0.343 0.209 0.071\nO 0.657 0.791 0.071\nO 0.157 0.709 0.929\nO 0.257 0.322 0.709\nO 0.782 0.673 0.388\nO 0.282 0.827 0.612\nO 0.243 0.822 0.291\nO 0.218 0.327 0.388\nO 0.718 0.173 0.612\nO 0.757 0.178 0.291\nO 0.743 0.678 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiP2S6.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.46), 281 cm-1(0.39), 523 cm-1(1.0), 543 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30317", "output": "5.76 5.77 6.60\n81 106 119\nNi 0.333 0.667 0.000\nP 0.056 0.000 0.171\nP 0.944 0.000 0.829\nS 0.104 0.668 0.242\nS 0.254 0.974 0.757\nS 0.564 0.668 0.758\nS 0.410 0.358 0.246\nS 0.948 0.358 0.754\nS 0.720 0.974 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IBr.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.35), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2029", "output": "4.24 4.24 8.80\n90 90 110\nI 0.500 0.500 0.625\nI 0.500 0.500 0.125\nBr 0.844 0.844 0.375\nBr 0.156 0.156 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlI3O9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.18), 312 cm-1(0.29), 362 cm-1(0.12), 412 cm-1(0.3), 492 cm-1(0.65), 663 cm-1(1.0), 704 cm-1(0.4), 744 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26756", "output": "9.02 9.02 5.19\n90 90 120\nAl 0.333 0.667 0.086\nAl 0.667 0.333 0.586\nI 0.335 0.312 0.217\nI 0.665 0.688 0.717\nI 0.023 0.335 0.717\nI 0.977 0.665 0.217\nI 0.312 0.977 0.717\nI 0.688 0.023 0.217\nO 0.046 0.216 0.979\nO 0.715 0.519 0.811\nO 0.954 0.784 0.479\nO 0.422 0.870 0.877\nO 0.552 0.422 0.377\nO 0.830 0.046 0.479\nO 0.448 0.578 0.877\nO 0.170 0.954 0.979\nO 0.481 0.195 0.811\nO 0.578 0.130 0.377\nO 0.805 0.285 0.811\nO 0.870 0.448 0.377\nO 0.195 0.715 0.311\nO 0.285 0.481 0.311\nO 0.519 0.805 0.311\nO 0.130 0.552 0.877\nO 0.216 0.170 0.479\nO 0.784 0.830 0.979"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 80 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-260", "output": "4.25 4.25 5.93\n90 90 90\nPb 0.260 0.760 0.750\nPb 0.760 0.260 0.250\nS 0.761 0.261 0.750\nS 0.261 0.761 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.13), 90 cm-1(0.56), 201 cm-1(0.69), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29974", "output": "4.79 4.59 17.05\n121 124 90\nAg 0.338 0.815 0.910\nAg 0.613 0.857 0.792\nAg 0.395 0.213 0.433\nAg 0.326 0.564 0.059\nAg 0.648 0.255 0.315\nAg 0.042 0.506 0.166\nS 0.980 0.121 0.233\nS -0.002 0.949 0.992\nI 0.958 -0.002 0.714\nI 0.052 0.072 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 603 cm-1(0.23), 734 cm-1(0.22), 854 cm-1(0.22), 1095 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54761", "output": "3.47 3.39 5.28\n90 105 90\nNa 0.832 0.201 0.695\nNa 0.168 0.701 0.305\nH 0.545 0.071 0.076\nH 0.455 0.571 0.924\nO 0.652 0.228 0.236\nO 0.348 0.728 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2O5.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.27), 251 cm-1(0.32), 302 cm-1(0.32), 322 cm-1(0.33), 432 cm-1(0.58), 533 cm-1(1.0), 643 cm-1(0.23), 774 cm-1(0.25), 834 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30763", "output": "10.36 5.39 3.84\n110 90 90\nTa 0.177 0.765 0.882\nTa 0.323 0.235 0.618\nTa 0.677 0.235 0.618\nTa 0.823 0.765 0.882\nO 0.000 0.886 0.943\nO 0.138 0.406 0.703\nO 0.206 0.858 0.429\nO 0.294 0.142 0.071\nO 0.362 0.594 0.797\nO 0.500 0.114 0.557\nO 0.638 0.594 0.797\nO 0.862 0.406 0.703\nO 0.706 0.142 0.071\nO 0.794 0.858 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2C.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 724 cm-1(0.72), 1487 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33878", "output": "6.94 4.85 2.56\n90 90 90\nH 0.201 0.969 0.250\nH 0.799 0.031 0.750\nH 0.299 0.469 0.750\nH 0.701 0.531 0.250\nH 0.020 0.713 0.250\nH 0.980 0.287 0.750\nH 0.480 0.213 0.750\nH 0.520 0.787 0.250\nC 0.043 0.939 0.250\nC 0.957 0.061 0.750\nC 0.457 0.439 0.750\nC 0.543 0.561 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2BeF4.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.18), 744 cm-1(1.0), 834 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20862", "output": "4.93 6.57 10.90\n90 90 90\nNa 0.514 0.250 0.779\nNa 0.014 0.750 0.721\nNa 0.486 0.750 0.221\nNa 0.986 0.250 0.279\nNa 0.500 0.500 0.500\nNa 0.000 0.500 0.000\nNa 0.500 0.000 0.500\nNa 0.000 0.000 0.000\nBe 0.926 0.750 0.404\nBe 0.074 0.250 0.596\nBe 0.574 0.750 0.904\nBe 0.426 0.250 0.096\nF 0.198 0.250 0.461\nF 0.698 0.750 0.039\nF 0.758 0.250 0.593\nF 0.258 0.750 0.907\nF 0.242 0.750 0.407\nF 0.742 0.250 0.093\nF 0.802 0.943 0.338\nF 0.198 0.057 0.662\nF 0.302 0.057 0.162\nF 0.198 0.443 0.662\nF 0.802 0.557 0.338\nF 0.302 0.443 0.162\nF 0.302 0.250 0.961\nF 0.698 0.943 0.838\nF 0.698 0.557 0.838\nF 0.802 0.750 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HBr.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.71), 291 cm-1(0.59), 352 cm-1(1.0), 573 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51343", "output": "4.05 5.42 4.05\n90 80 90\nH 0.940 0.685 0.060\nH 0.060 0.185 0.940\nBr 0.742 0.494 0.258\nBr 0.258 0.994 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe4O3F5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.4), 291 cm-1(0.41), 362 cm-1(0.19), 432 cm-1(0.6), 482 cm-1(0.5), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48823", "output": "5.63 5.63 5.63\n69 101 63\nFe 0.768 0.723 0.509\nFe 0.232 0.259 0.509\nFe 0.500 0.528 0.972\nFe -0.000 0.989 0.011\nO 0.500 0.822 0.678\nO 0.000 0.287 0.713\nO 0.000 0.695 0.305\nF 0.548 0.250 0.802\nF 0.052 0.746 0.802\nF 0.500 0.205 0.295\nF 0.948 0.250 0.202\nF 0.452 0.746 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuAg.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81152", "output": "9.88 10.07 10.07\n60 60 60\nLi 0.755 -0.000 0.000\nLi 0.245 0.000 -0.000\nCu 0.000 0.000 0.000\nAg 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5ThF9.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.82), 241 cm-1(0.73), 281 cm-1(0.31), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24554", "output": "7.52 7.52 10.53\n90 90 116\nK 0.579 0.421 0.794\nK 0.421 0.579 0.294\nK 0.119 0.399 0.948\nK 0.881 0.601 0.448\nK 0.601 0.881 0.948\nK 0.399 0.119 0.448\nK 0.147 0.349 0.601\nK 0.853 0.651 0.101\nK 0.651 0.853 0.601\nK 0.349 0.147 0.101\nTh 0.163 0.837 0.749\nTh 0.837 0.163 0.249\nF 0.649 0.351 0.276\nF 0.351 0.649 0.776\nF 0.801 0.199 0.465\nF 0.054 0.499 0.230\nF 0.043 0.957 0.583\nF 0.251 0.749 0.545\nF 0.749 0.251 0.045\nF 0.521 0.479 0.542\nF 0.479 0.521 0.042\nF 0.212 0.153 0.818\nF 0.788 0.847 0.318\nF 0.847 0.788 0.818\nF 0.153 0.212 0.318\nF 0.499 0.054 0.730\nF 0.501 0.946 0.230\nF 0.946 0.501 0.730\nF 0.957 0.043 0.083\nF 0.199 0.801 0.965"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2V2ZnO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 221 cm-1(0.07), 271 cm-1(0.06), 322 cm-1(0.07), 432 cm-1(0.06), 764 cm-1(1.0), 824 cm-1(0.52), 915 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51609", "output": "8.33 8.33 5.07\n90 90 90\nNa 0.163 0.337 0.491\nNa 0.337 0.837 0.509\nNa 0.663 0.163 0.509\nNa 0.837 0.663 0.491\nV 0.145 0.645 0.921\nV 0.645 0.855 0.079\nV 0.355 0.145 0.079\nV 0.855 0.355 0.921\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.000\nO 0.353 0.147 0.750\nO 0.904 0.170 0.789\nO 0.670 0.404 0.789\nO 0.596 0.670 0.211\nO 0.500 0.000 0.205\nO 0.853 0.353 0.250\nO 0.000 0.500 0.795\nO 0.147 0.647 0.250\nO 0.404 0.330 0.211\nO 0.830 0.904 0.211\nO 0.330 0.596 0.789\nO 0.647 0.853 0.750\nO 0.170 0.096 0.211\nO 0.096 0.830 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 342 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1549", "output": "6.79 6.79 6.79\n29 29 29\nRb 0.000 0.000 0.000\nTm 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: AgCl.\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-56576", "output": "3.93 3.93 5.55\n90 89 90\nAg 0.250 0.250 0.250\nAg 0.750 0.750 0.750\nCl 0.750 0.750 0.250\nCl 0.250 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiSO4.\nThe space group number is: 159.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 402 cm-1(0.26), 472 cm-1(0.13), 613 cm-1(0.09), 1065 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21436", "output": "5.11 5.11 8.70\n90 90 120\nK 0.000 0.000 0.820\nK 0.000 0.000 0.320\nLi 0.333 0.667 0.506\nLi 0.667 0.333 0.006\nS 0.333 0.667 0.117\nS 0.667 0.333 0.617\nO 0.943 0.606 0.562\nO 0.606 0.943 0.062\nO 0.663 0.057 0.562\nO 0.394 0.337 0.562\nO 0.333 0.667 0.288\nO 0.667 0.333 0.788\nO 0.337 0.394 0.062\nO 0.057 0.663 0.062"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrS2.\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-1474", "output": "3.50 3.50 5.93\n90 90 120\nLi 0.000 0.000 0.500\nCr 0.000 0.000 0.000\nS 0.667 0.333 0.225\nS 0.333 0.667 0.775"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrF3.\nThe space group number is: 165.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.21), 171 cm-1(1.0), 201 cm-1(0.93), 251 cm-1(0.64), 281 cm-1(0.35), 322 cm-1(0.47), 362 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20792", "output": "7.11 7.11 7.30\n90 90 120\nPr 0.343 -0.000 0.750\nPr 0.657 0.657 0.750\nPr -0.000 0.343 0.750\nPr 0.657 0.000 0.250\nPr 0.343 0.343 0.250\nPr 0.000 0.657 0.250\nF 0.940 0.630 0.581\nF 0.630 0.940 0.919\nF 0.310 0.370 0.919\nF 0.060 0.690 0.919\nF 0.630 0.690 0.419\nF 0.310 0.940 0.419\nF 0.060 0.370 0.419\nF 0.370 0.060 0.081\nF 0.333 0.667 0.180\nF 0.940 0.310 0.081\nF 0.690 0.060 0.581\nF 0.667 0.333 0.320\nF 0.667 0.333 0.820\nF 0.333 0.667 0.680\nF 0.000 0.000 0.250\nF 0.000 0.000 0.750\nF 0.690 0.630 0.081\nF 0.370 0.310 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCuSn.\nThe space group number is: 186.\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-18171", "output": "4.53 4.53 7.28\n90 90 119\nDy 0.000 0.000 0.504\nDy 0.000 0.000 0.004\nCu 0.667 0.333 0.180\nCu 0.333 0.667 0.680\nSn 0.333 0.667 0.273\nSn 0.667 0.333 0.773"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAgP2Se6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.17), 221 cm-1(1.0), 312 cm-1(0.08), 412 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4852", "output": "6.51 6.51 13.44\n90 90 120\nSc 0.000 0.000 0.250\nSc 0.000 0.000 0.750\nAg 0.333 0.667 0.750\nAg 0.667 0.333 0.250\nP 0.667 0.333 0.666\nP 0.667 0.333 0.834\nP 0.333 0.667 0.334\nP 0.333 0.667 0.166\nSe 0.673 0.980 0.382\nSe 0.307 0.980 0.118\nSe 0.980 0.307 0.618\nSe 0.693 0.673 0.618\nSe 0.327 0.020 0.618\nSe 0.020 0.693 0.382\nSe 0.327 0.307 0.882\nSe 0.020 0.327 0.118\nSe 0.980 0.673 0.882\nSe 0.673 0.693 0.118\nSe 0.693 0.020 0.882\nSe 0.307 0.327 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2OF3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.3), 241 cm-1(0.15), 302 cm-1(0.33), 352 cm-1(0.28), 422 cm-1(1.0), 513 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47929", "output": "4.78 4.78 9.48\n90 90 93\nMn 0.956 0.956 0.000\nMn 0.029 0.029 0.333\nMn 0.029 0.029 0.667\nMn 0.492 0.492 0.833\nMn 0.492 0.492 0.167\nMn 0.492 0.492 0.500\nO 0.321 0.321 0.668\nO 0.664 0.664 0.000\nO 0.321 0.321 0.332\nF 0.823 0.215 0.500\nF 0.193 0.790 0.167\nF 0.215 0.823 0.500\nF 0.193 0.790 0.833\nF 0.268 0.268 0.000\nF 0.716 0.716 0.341\nF 0.716 0.716 0.659\nF 0.790 0.193 0.167\nF 0.790 0.193 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 80 cm-1(0.7).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13762", "output": "4.25 4.25 5.93\n90 90 90\nPb 0.261 0.761 0.750\nPb 0.761 0.261 0.250\nS 0.760 0.260 0.750\nS 0.260 0.760 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbInS2.\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-17777", "output": "3.39 3.39 8.24\n90 90 119\nNb 0.000 0.000 0.500\nIn 0.000 0.000 0.000\nS 0.333 0.667 0.691\nS 0.333 0.667 0.309"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg4H2O5.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 442 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13094", "output": "3.04 3.04 12.06\n90 90 120\nMg 0.333 0.667 0.899\nMg 0.667 0.333 0.101\nMg 0.000 0.000 0.697\nMg 0.000 0.000 0.303\nH 0.667 0.333 0.472\nH 0.333 0.667 0.528\nO 0.333 0.667 0.202\nO 0.667 0.333 0.798\nO 0.333 0.667 0.608\nO 0.667 0.333 0.392\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.47), 271 cm-1(0.12), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30603", "output": "3.71 5.38 5.38\n48 69 69\nTa 0.000 0.000 0.000\nF 0.500 0.767 0.233\nF 0.500 0.233 0.767\nF 0.793 0.207 0.207\nF 0.207 0.793 0.793\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeC2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.13), 382 cm-1(0.14), 1065 cm-1(0.06), 1307 cm-1(0.66), 1347 cm-1(0.75), 1367 cm-1(1.0), 1427 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48224", "output": "4.56 7.94 5.81\n90 98 90\nLi 0.040 0.949 0.832\nLi 0.960 0.449 0.168\nFe 0.620 0.985 0.303\nFe 0.380 0.485 0.697\nC 0.105 0.760 0.423\nC 0.895 0.260 0.577\nC 0.594 0.738 0.942\nC 0.406 0.238 0.058\nO 0.319 0.737 0.851\nO 0.681 0.237 0.149\nO 0.726 0.877 0.018\nO 0.737 0.599 0.946\nO 0.742 0.393 0.603\nO 0.216 0.609 0.410\nO 0.836 0.777 0.462\nO 0.164 0.277 0.538\nO 0.274 0.377 -0.018\nO 0.258 0.893 0.397\nO 0.784 0.109 0.590\nO 0.263 0.099 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 382 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-252", "output": "4.05 4.05 5.05\n90 90 90\nPb 0.500 0.000 0.236\nPb 0.000 0.500 0.764\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: Dy3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.38), 171 cm-1(0.6), 251 cm-1(1.0), 482 cm-1(0.57), 533 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24936", "output": "9.87 9.87 5.68\n90 90 120\nDy 0.771 0.129 0.745\nDy 0.871 0.642 0.745\nDy 0.642 0.771 0.245\nDy 0.129 0.358 0.245\nDy 0.358 0.229 0.745\nDy 0.229 0.871 0.245\nCu 0.000 0.000 0.704\nCu 0.000 0.000 0.204\nSi 0.333 0.667 0.832\nSi 0.667 0.333 0.332\nS 0.836 0.095 0.220\nS 0.667 0.333 0.961\nS 0.105 0.583 0.983\nS 0.583 0.477 0.483\nS 0.523 0.105 0.483\nS 0.095 0.260 0.720\nS 0.164 0.905 0.720\nS 0.477 0.895 0.983\nS 0.740 0.836 0.720\nS 0.260 0.164 0.220\nS 0.895 0.417 0.483\nS 0.333 0.667 0.461\nS 0.905 0.740 0.220\nS 0.417 0.523 0.983"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrBi2IO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 382 cm-1(0.34), 412 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26323", "output": "4.02 4.02 9.71\n90 90 90\nPr 0.000 0.000 0.000\nBi 0.500 0.500 0.263\nBi 0.500 0.500 0.737\nI 0.000 0.000 0.500\nO 0.000 0.500 0.848\nO 0.000 0.500 0.152\nO 0.500 0.000 0.848\nO 0.500 0.000 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnICl.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 111 cm-1(0.38), 131 cm-1(0.51), 201 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32820", "output": "4.40 8.53 10.19\n90 90 90\nSn 0.750 0.647 0.852\nSn 0.250 0.353 0.148\nSn 0.750 0.147 0.648\nSn 0.250 0.853 0.352\nI 0.750 0.992 0.169\nI 0.250 0.508 0.669\nI 0.750 0.492 0.331\nI 0.250 0.008 0.831\nCl 0.250 0.646 0.053\nCl 0.750 0.854 0.553\nCl 0.250 0.146 0.447\nCl 0.750 0.354 0.947"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbO.\nThe space group number is: 57.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 271 cm-1(0.37), 332 cm-1(0.31), 412 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29376", "output": "5.96 5.56 4.81\n89 89 90\nPb 0.729 0.511 0.190\nPb 0.271 0.011 0.190\nPb 0.271 0.489 0.690\nPb 0.729 0.989 0.690\nO 0.639 0.911 0.190\nO 0.361 0.411 0.190\nO 0.639 0.589 0.690\nO 0.361 0.089 0.690"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaTlO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.76), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42067", "output": "4.40 4.40 4.40\n90 90 90\nPa 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(1.0), 462 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1555", "output": "3.47 3.47 3.47\n60 60 60\nLi 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdSe4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.87), 121 cm-1(1.0), 161 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13339", "output": "7.75 7.75 7.75\n110 110 106\nNd 0.117 0.750 0.867\nNd 0.250 0.617 0.367\nNd 0.383 0.250 0.633\nNd 0.750 0.883 0.133\nCd 0.625 0.375 0.250\nCd 0.875 0.125 0.750\nSe 0.005 0.879 0.513\nSe 0.993 0.366 0.487\nSe 0.495 0.007 0.874\nSe 0.121 0.134 0.126\nSe 0.379 0.505 0.013\nSe 0.634 0.621 0.626\nSe 0.507 0.995 0.374\nSe 0.866 0.493 0.987"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSe3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 271 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-213", "output": "5.43 3.74 9.50\n90 97 90\nHf 0.285 0.750 0.657\nHf 0.715 0.250 0.343\nSe 0.452 0.750 0.175\nSe 0.548 0.250 0.825\nSe 0.892 0.750 0.169\nSe 0.108 0.250 0.831\nSe 0.763 0.750 0.553\nSe 0.237 0.250 0.447"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CO.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.18), 422 cm-1(0.49), 472 cm-1(0.99), 693 cm-1(1.0), 754 cm-1(0.33), 804 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44489", "output": "5.12 5.64 6.31\n90 90 90\nAl 0.104 0.420 0.882\nAl 0.598 0.078 0.866\nAl 0.104 0.920 0.618\nAl 0.598 0.578 0.634\nAl 0.098 0.422 0.366\nAl 0.604 0.080 0.382\nAl 0.098 0.922 0.134\nAl 0.604 0.580 0.118\nC 0.483 0.399 0.876\nC 0.483 0.899 0.624\nC 0.983 0.101 0.376\nC 0.983 0.601 0.124\nO 0.980 0.080 0.876\nO 0.980 0.580 0.624\nO 0.480 0.420 0.376\nO 0.480 0.920 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCuP2Se6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.21), 90 cm-1(0.17), 151 cm-1(0.34), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14101", "output": "6.45 6.45 13.33\n90 90 120\nIn 0.000 0.000 0.250\nIn 0.000 0.000 0.750\nCu 0.667 0.333 0.250\nCu 0.333 0.667 0.750\nP 0.667 0.333 0.664\nP 0.667 0.333 0.836\nP 0.333 0.667 0.336\nP 0.333 0.667 0.164\nSe 0.348 0.007 0.121\nSe 0.993 0.341 0.121\nSe 0.993 0.652 0.379\nSe 0.652 0.659 0.621\nSe 0.007 0.348 0.621\nSe 0.659 0.007 0.379\nSe 0.652 0.993 0.879\nSe 0.341 0.348 0.879\nSe 0.659 0.652 0.121\nSe 0.007 0.659 0.879\nSe 0.341 0.993 0.621\nSe 0.348 0.341 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.09), 271 cm-1(0.2), 332 cm-1(0.83), 422 cm-1(1.0), 492 cm-1(0.59), 533 cm-1(0.53), 573 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43938", "output": "5.45 5.88 9.55\n90 90 90\nLi 0.201 0.053 0.786\nLi 0.854 0.865 0.918\nLi 0.354 0.635 0.418\nLi 0.701 0.447 0.286\nLi 0.201 0.553 0.714\nLi 0.854 0.365 0.582\nLi 0.354 0.135 0.082\nLi 0.701 0.947 0.214\nV 0.165 0.139 0.386\nV 0.665 0.361 0.886\nV 0.165 0.639 0.114\nV 0.665 0.861 0.614\nF 0.698 0.082 0.024\nF 0.984 0.312 0.766\nF 0.484 0.188 0.266\nF 0.198 0.418 0.524\nF 0.027 0.383 0.247\nF 0.826 0.601 0.015\nF 0.326 0.399 0.985\nF 0.027 0.883 0.253\nF 0.698 0.582 0.476\nF 0.984 0.812 0.734\nF 0.484 0.688 0.234\nF 0.198 0.918 0.976\nF 0.527 0.117 0.747\nF 0.826 0.101 0.485\nF 0.527 0.617 0.753\nF 0.326 0.899 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrZn2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.24), 201 cm-1(0.45), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2751", "output": "4.12 4.12 7.11\n90 90 120\nSr 0.000 0.000 0.000\nZn 0.667 0.333 0.632\nZn 0.333 0.667 0.368\nP 0.667 0.333 0.273\nP 0.333 0.667 0.727"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe space group number is: 187.\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-28452", "output": "3.19 3.19 26.28\n90 90 59\nW 0.667 0.667 0.340\nW 0.333 0.333 0.102\nW 0.333 0.333 0.579\nS 0.667 0.667 0.042\nS 0.667 0.667 0.519\nS 0.333 0.333 0.280\nS 0.667 0.667 0.162\nS 0.667 0.667 0.639\nS 0.333 0.333 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiTeCl.\nThe space group number is: 186.\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-4026", "output": "4.29 4.29 12.63\n90 90 120\nBi 0.333 0.667 0.137\nBi 0.667 0.333 0.637\nTe 0.667 0.333 0.277\nTe 0.333 0.667 0.777\nCl 0.000 0.000 0.004\nCl 0.000 0.000 0.504"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe2S.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28985", "output": "3.35 3.35 38.43\n89 90 119\nTe 0.667 0.334 0.420\nTe 0.667 0.334 0.519\nMo 0.334 0.667 0.470\nMo 0.667 0.334 0.281\nW 0.334 0.668 0.094\nW 0.665 0.331 0.659\nSe 0.334 0.667 0.324\nSe 0.332 0.664 0.702\nSe 0.334 0.668 0.237\nSe 0.332 0.664 0.615\nS 0.667 0.335 0.054\nS 0.667 0.334 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiRu.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 291 cm-1(1.0), 422 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2085", "output": "4.76 4.76 4.76\n90 90 90\nSi 0.163 0.337 0.663\nSi 0.337 0.663 0.163\nSi 0.663 0.163 0.337\nSi 0.837 0.837 0.837\nRu 0.873 0.627 0.373\nRu 0.627 0.373 0.873\nRu 0.373 0.873 0.627\nRu 0.127 0.127 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSe.\nThe space group number is: 129.\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-29593", "output": "4.13 4.13 5.37\n90 90 90\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.000\nSe 0.000 0.500 0.275\nSe 0.500 0.000 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrO2F.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.18), 352 cm-1(0.21), 422 cm-1(1.0), 864 cm-1(0.97), 884 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31165", "output": "6.34 6.39 6.34\n48 47 48\nBr 0.277 0.221 0.246\nBr 0.746 0.721 0.777\nO 0.089 0.505 0.777\nO 0.491 0.786 0.094\nO 0.277 0.005 0.589\nO 0.594 0.286 0.991\nF 0.782 0.109 0.486\nF 0.986 0.609 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeO3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.22), 251 cm-1(0.8), 342 cm-1(0.29), 492 cm-1(1.0), 583 cm-1(0.61), 613 cm-1(0.61), 693 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57251", "output": "5.28 6.00 7.75\n90 90 90\nXe 0.770 0.443 0.336\nXe 0.230 0.943 0.164\nXe 0.730 0.557 0.836\nXe 0.270 0.057 0.664\nO 0.418 0.191 0.085\nO 0.612 0.647 0.068\nO 0.918 0.309 0.915\nO 0.591 0.951 0.747\nO 0.091 0.549 0.253\nO 0.388 0.147 0.432\nO 0.582 0.691 0.415\nO 0.409 0.451 0.753\nO 0.888 0.353 0.568\nO 0.909 0.049 0.247\nO 0.082 0.809 0.585\nO 0.112 0.853 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiCu2S3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.44), 312 cm-1(0.16), 382 cm-1(0.75), 462 cm-1(0.89), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10499", "output": "6.10 6.37 6.37\n119 90 90\nSi 0.990 0.331 0.331\nSi 0.490 0.669 0.669\nCu 0.020 0.676 0.999\nCu 0.520 0.324 0.001\nCu 0.520 0.001 0.324\nCu 0.020 0.999 0.676\nS 0.394 0.661 0.984\nS 0.894 0.339 0.016\nS 0.861 0.655 0.655\nS 0.361 0.345 0.345\nS 0.394 0.984 0.661\nS 0.894 0.016 0.339"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.62), 312 cm-1(1.0), 342 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2418", "output": "5.37 5.37 6.52\n114 114 90\nGa 0.500 0.500 0.000\nGa 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nS 0.875 0.875 0.250\nS 0.625 0.125 0.750\nS 0.375 0.375 0.250\nS 0.125 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiBiO4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.2), 161 cm-1(0.22), 281 cm-1(0.1), 352 cm-1(0.12), 412 cm-1(0.15), 472 cm-1(0.4), 563 cm-1(0.34), 814 cm-1(0.59), 834 cm-1(1.0), 874 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40900", "output": "5.07 5.07 8.17\n90 89 120\nLi 0.407 0.691 0.047\nLi 0.593 0.285 0.547\nSi 0.290 0.646 0.452\nSi 0.710 0.356 0.952\nBi 0.070 0.978 0.214\nBi -0.070 0.908 0.714\nO -0.038 0.635 0.486\nO 0.394 0.816 0.271\nO 0.536 0.883 0.589\nO 0.254 0.307 0.452\nO 0.464 0.347 0.089\nO 0.606 0.422 0.771\nO 0.746 0.053 -0.048\nO 0.038 0.673 -0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg2N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.33), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3114", "output": "3.62 3.62 6.37\n90 90 120\nSr 0.000 0.000 0.500\nMg 0.333 0.667 0.869\nMg 0.667 0.333 0.131\nN 0.333 0.667 0.220\nN 0.667 0.333 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI.\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-8562", "output": "4.28 4.28 4.28\n60 59 59\nCu 0.833 0.722 0.722\nI 0.082 0.973 0.973"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 225.\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-36222", "output": "3.41 3.41 3.41\n60 60 60\nTi 0.000 0.000 0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Pd.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-263", "output": "4.09 4.09 5.25\n90 90 120\nTe 0.333 0.667 0.735\nTe 0.667 0.333 0.265\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30559", "output": "5.01 5.01 5.01\n32 32 32\nNi 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiSe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.52), 281 cm-1(1.0), 372 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2862", "output": "4.48 4.48 7.20\n90 90 90\nK 0.500 0.000 0.659\nK 0.000 0.500 0.341\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nSe 0.500 0.000 0.193\nSe 0.000 0.500 0.807"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.23), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1849", "output": "4.69 4.69 4.69\n60 60 59\nLi 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nAg 0.750 0.750 0.750\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.11), 121 cm-1(0.11), 221 cm-1(0.22), 281 cm-1(1.0), 492 cm-1(0.55), 553 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49784", "output": "5.25 5.25 5.66\n63 116 90\nNa 0.374 0.374 0.750\nNa 0.626 0.626 0.250\nSb 0.886 0.886 0.750\nSb 0.114 0.114 0.250\nO 0.265 0.862 0.747\nO 0.138 0.735 0.247\nO 0.862 0.265 0.753\nO 0.735 0.138 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNO2.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.21), 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1429", "output": "3.48 4.26 4.26\n79 65 65\nNa 0.586 0.414 0.414\nN 0.125 0.875 0.875\nO 0.000 0.804 0.196\nO 0.000 0.196 0.804"}, {"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: 40 cm-1(0.27), 191 cm-1(0.86), 231 cm-1(0.91), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29070", "output": "3.39 3.39 36.13\n90 89 120\nTe 0.333 0.667 0.335\nTe 0.333 0.667 0.230\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.474\nW 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.137\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.11), 161 cm-1(0.15), 362 cm-1(1.0), 503 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50104", "output": "3.90 3.90 6.63\n90 90 90\nDy 0.000 0.500 0.170\nDy 0.500 0.000 0.830\nCl 0.000 0.500 0.627\nCl 0.500 0.000 0.373\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW2Se2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.46), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28467", "output": "3.48 3.48 21.54\n89 89 120\nTe 0.333 0.666 0.427\nTe 0.667 0.333 0.591\nTe 0.666 0.333 0.763\nTe 0.333 0.666 0.255\nMo 0.666 0.333 0.341\nW 0.334 0.668 0.023\nW 0.333 0.666 0.677\nSe 0.667 0.335 -0.052\nSe 0.667 0.334 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnHO2.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 442 cm-1(0.47), 503 cm-1(0.2), 1035 cm-1(0.13), 1136 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54765", "output": "2.98 4.44 5.08\n90 90 90\nMn 0.500 0.227 0.511\nMn 0.000 0.773 0.011\nH 0.500 0.311 0.030\nH 0.000 0.689 0.530\nO 0.500 0.498 0.149\nO 0.500 0.005 0.864\nO 0.000 0.995 0.364\nO 0.000 0.502 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbPO4.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.48), 201 cm-1(0.24), 322 cm-1(0.13), 593 cm-1(0.24), 905 cm-1(0.89), 955 cm-1(1.0), 1035 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9408", "output": "4.75 6.86 5.07\n90 95 90\nSb 0.193 0.750 0.168\nSb 0.807 0.250 0.832\nP 0.716 0.750 0.612\nP 0.284 0.250 0.388\nO 0.176 0.428 0.225\nO 0.824 0.928 0.775\nO 0.824 0.572 0.775\nO 0.176 0.072 0.225\nO 0.186 0.250 0.675\nO 0.814 0.750 0.325\nO 0.613 0.250 0.440\nO 0.387 0.750 0.560"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.14), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8155", "output": "5.12 5.12 5.12\n33 33 33\nLi 0.000 0.000 0.000\nGa 0.500 0.500 0.500\nO 0.242 0.242 0.242\nO 0.758 0.758 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSb.\nThe space group number is: 186.\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-35711", "output": "4.36 4.36 7.21\n90 90 120\nGa 0.667 0.333 0.501\nGa 0.333 0.667 0.001\nSb 0.667 0.333 0.874\nSb 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Te3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 201 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22549", "output": "8.47 12.67 7.30\n30 54 59\nGa 0.121 0.993 0.246\nGa 0.126 0.667 0.258\nGa 0.621 0.340 0.226\nGa 0.626 0.666 0.261\nTe 0.977 0.005 0.998\nTe 0.010 0.321 0.038\nTe 0.510 0.012 0.002\nTe 0.015 0.634 0.028\nTe 0.477 0.328 0.013\nTe 0.515 0.700 0.930"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: La2MoO6.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.17), 291 cm-1(1.0), 392 cm-1(0.45), 754 cm-1(0.96), 834 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57482", "output": "4.30 4.30 8.67\n104 104 89\nLa 0.180 0.180 0.360\nLa 0.820 0.820 0.640\nMo 0.500 0.500 -0.000\nO 0.334 0.798 0.133\nO 0.202 0.202 0.867\nO 0.798 0.334 0.133\nO 0.666 0.666 0.867\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlF3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.63), 523 cm-1(0.17), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61470", "output": "5.06 5.06 5.06\n57 57 57\nAl 1.000 0.000 0.000\nAl 0.500 0.500 0.500\nF 0.849 0.250 0.651\nF 0.250 0.651 0.849\nF 0.651 0.849 0.250\nF 0.151 0.750 0.349\nF 0.750 0.349 0.151\nF 0.349 0.151 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(0.18), 482 cm-1(0.14), 683 cm-1(0.11), 1055 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57747", "output": "4.96 4.96 11.02\n90 90 120\nAl -0.000 0.537 0.333\nAl 0.537 -0.000 0.667\nAl 0.463 0.463 0.000\nP -0.000 0.538 0.833\nP 0.538 -0.000 0.167\nP 0.462 0.462 0.500\nO 0.117 0.416 0.937\nO 0.701 0.584 0.396\nO 0.416 0.117 0.063\nO 0.883 0.299 0.729\nO 0.850 0.263 0.215\nO 0.150 0.412 0.452\nO 0.737 0.588 0.881\nO 0.584 0.701 0.604\nO 0.588 0.737 0.119\nO 0.263 0.850 0.785\nO 0.412 0.150 0.548\nO 0.299 0.883 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaI2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 201 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2065", "output": "4.48 4.48 6.95\n90 90 120\nCa 0.000 0.000 0.000\nI 0.333 0.667 0.255\nI 0.667 0.333 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaErF4.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.74), 251 cm-1(1.0), 312 cm-1(0.15), 362 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53395", "output": "7.63 10.06 6.55\n29 54 40\nNa 0.000 1.000 0.000\nNa 0.750 0.500 1.000\nEr 0.500 0.000 -0.000\nEr 0.250 0.500 0.000\nF 0.144 0.981 0.269\nF 0.606 0.019 0.231\nF 0.375 0.019 0.731\nF 0.375 0.481 0.269\nF 0.144 0.481 0.769\nF 0.875 0.981 0.769\nF 0.875 0.519 0.231\nF 0.606 0.519 0.731"}, {"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: 302 cm-1(0.1), 422 cm-1(0.16), 643 cm-1(0.19), 764 cm-1(0.38), 814 cm-1(0.14), 915 cm-1(1.0), 975 cm-1(0.63), 1005 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34636", "output": "5.13 5.51 5.88\n96 99 117\nSi 0.828 0.503 0.397\nSi -0.005 0.065 0.473\nSi 0.529 0.270 0.911\nSi 0.131 0.769 0.083\nO 0.403 0.942 0.951\nO 0.029 0.994 0.200\nO 0.776 0.207 0.466\nO 0.550 0.432 0.170\nO 0.160 0.632 0.318\nO 0.311 0.268 0.675\nO 0.842 0.768 0.566\nO 0.879 0.477 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSnO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.17), 211 cm-1(0.45), 402 cm-1(1.0), 462 cm-1(0.27), 553 cm-1(0.36), 613 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11119", "output": "5.63 5.63 5.63\n56 56 56\nZn 0.282 0.282 0.282\nZn 0.782 0.782 0.782\nSn 0.002 0.002 0.002\nSn 0.502 0.502 0.502\nO 0.607 0.213 0.894\nO 0.213 0.894 0.607\nO 0.894 0.607 0.213\nO 0.394 0.713 0.107\nO 0.107 0.394 0.713\nO 0.713 0.107 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuNiBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.41), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8712", "output": "4.52 4.52 4.52\n60 60 60\nLu 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 80 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79657", "output": "4.25 4.25 5.93\n89 89 90\nPb 0.250 0.250 0.750\nPb 0.750 0.750 0.250\nS 0.750 0.750 0.750\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgSe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.45), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3339", "output": "4.50 4.50 7.69\n90 90 90\nK 0.000 0.500 0.340\nK 0.500 0.000 0.660\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nSe 0.500 0.000 0.221\nSe 0.000 0.500 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2O5.\nThe space group number is: 46.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.19), 452 cm-1(0.17), 533 cm-1(0.14), 623 cm-1(0.24), 814 cm-1(0.46), 1025 cm-1(1.0), 1085 cm-1(0.61), 1146 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40636", "output": "7.46 7.46 7.46\n132 63 140\nSi 0.567 0.053 0.719\nSi 0.334 0.848 0.281\nSi 0.834 0.053 0.986\nSi 0.067 0.848 0.014\nO 0.498 0.998 0.500\nO 0.998 0.998 0.000\nO 0.279 0.829 0.817\nO 0.012 0.462 0.183\nO 0.512 0.829 0.050\nO 0.779 0.462 0.950\nO 0.723 0.919 0.581\nO 0.338 0.142 0.419\nO 0.838 0.919 0.696\nO 0.223 0.142 0.304"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Zn2O3.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 261 cm-1(0.38), 312 cm-1(1.0), 372 cm-1(0.84), 422 cm-1(0.46), 472 cm-1(0.28), 533 cm-1(0.13), 593 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34410", "output": "6.23 6.23 9.42\n90 90 90\nNa 0.746 0.530 0.645\nNa 0.970 0.246 0.395\nNa 0.470 0.254 0.855\nNa 0.254 0.470 0.145\nNa 0.030 0.754 0.895\nNa 0.754 0.030 0.105\nNa 0.530 0.746 0.355\nNa 0.246 0.970 0.605\nZn 0.745 0.542 0.115\nZn 0.958 0.245 0.865\nZn 0.245 0.958 0.135\nZn 0.542 0.745 0.885\nZn 0.458 0.255 0.385\nZn 0.042 0.755 0.365\nZn 0.255 0.458 0.615\nZn 0.755 0.042 0.635\nO 0.743 0.987 0.845\nO 0.318 0.682 0.750\nO 0.243 0.513 0.405\nO 0.487 0.757 0.095\nO 0.757 0.487 0.905\nO 0.682 0.318 0.250\nO 0.987 0.743 0.155\nO 0.818 0.818 0.500\nO 0.513 0.243 0.595\nO 0.013 0.257 0.655\nO 0.257 0.013 0.345\nO 0.182 0.182 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn2OF2.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.19), 151 cm-1(0.22), 191 cm-1(0.45), 241 cm-1(0.34), 281 cm-1(1.0), 312 cm-1(0.65), 372 cm-1(0.3), 432 cm-1(0.34), 482 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48586", "output": "5.44 5.73 5.84\n120 57 117\nMn 0.152 0.408 0.190\nMn 0.652 0.908 0.566\nMn 0.364 0.063 0.338\nMn 0.864 0.563 0.861\nO 0.037 0.244 0.482\nO 0.537 0.744 0.225\nF 0.276 0.796 0.924\nF 0.776 0.296 0.096\nF 0.421 0.239 0.749\nF 0.921 0.739 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgO2.\nThe space group number is: 47.\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-36832", "output": "3.08 3.76 6.02\n90 90 90\nRb 0.500 0.500 0.500\nAg 0.500 0.000 0.000\nO 0.000 0.000 0.221\nO 0.000 0.000 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2ZnF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 251 cm-1(0.31), 332 cm-1(0.36), 372 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35462", "output": "4.16 4.16 7.46\n106 106 90\nRb 0.353 0.353 0.706\nRb 0.647 0.647 0.294\nZn 0.000 0.000 0.000\nF 0.149 0.149 0.298\nF 0.851 0.851 0.702\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: KPrS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 221 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79211", "output": "4.21 4.21 7.70\n74 74 59\nK 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nS 0.238 0.238 0.287\nS 0.762 0.762 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCl2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.21), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4189", "output": "6.20 6.20 6.20\n32 32 32\nFe 0.000 0.000 0.000\nCl 0.747 0.747 0.747\nCl 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4Cl6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.86), 191 cm-1(0.88), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23901", "output": "9.04 9.04 6.83\n90 90 120\nCa 0.802 0.198 0.501\nCa 0.198 0.396 0.001\nCa 0.604 0.802 0.001\nCa 0.396 0.198 0.501\nCa 0.802 0.604 0.501\nCa 0.198 0.802 0.001\nCa 0.667 0.333 0.072\nCa 0.333 0.667 0.572\nCl 0.536 0.464 0.792\nCl 0.464 0.928 0.292\nCl 0.072 0.536 0.292\nCl 0.928 0.464 0.792\nCl 0.536 0.072 0.792\nCl 0.464 0.536 0.292\nCl 0.727 0.864 0.615\nCl 0.864 0.727 0.115\nCl 0.273 0.136 0.115\nCl 0.136 0.273 0.615\nCl 0.864 0.136 0.115\nCl 0.136 0.864 0.615\nO 0.667 0.333 0.394\nO 0.333 0.667 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNd2S4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.51), 141 cm-1(0.82), 181 cm-1(1.0), 231 cm-1(0.87), 261 cm-1(1.0), 291 cm-1(0.27), 312 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13891", "output": "4.31 7.85 11.85\n90 90 105\nYb 0.070 0.140 0.750\nYb 0.930 0.860 0.250\nNd 0.079 0.659 0.889\nNd 0.580 0.659 0.611\nNd 0.921 0.341 0.389\nNd 0.420 0.341 0.111\nS 0.194 0.879 0.629\nS 0.541 0.603 0.379\nS 0.939 0.397 0.621\nS 0.459 0.397 0.879\nS 0.684 0.879 0.871\nS 0.806 0.121 0.129\nS 0.316 0.121 0.371\nS 0.061 0.603 0.121"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.39), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29172", "output": "3.33 3.33 35.22\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.234\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.07), 241 cm-1(0.13), 322 cm-1(0.14), 573 cm-1(0.62), 693 cm-1(1.0), 744 cm-1(0.31), 955 cm-1(0.61), 985 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48579", "output": "5.56 4.84 9.11\n90 90 90\nV 0.180 0.104 0.109\nV 0.320 0.896 0.609\nV 0.680 0.396 0.891\nV 0.820 0.604 0.391\nO 0.138 0.739 0.496\nO 0.362 0.261 -0.004\nO 0.638 0.761 0.504\nO 0.862 0.239 0.004\nF 0.611 0.700 -0.012\nF 0.889 0.300 0.488\nF 0.619 0.454 0.268\nF 0.595 0.116 0.766\nF 0.405 0.616 0.734\nF 0.119 0.046 0.732\nF 0.111 0.800 0.012\nF 0.389 0.200 0.512\nF 0.881 0.546 0.768\nF 0.095 0.384 0.234\nF 0.381 -0.046 0.232\nF 0.905 0.884 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.22), 472 cm-1(0.58), 533 cm-1(0.8), 613 cm-1(1.0), 734 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12038", "output": "6.69 6.03 3.75\n90 90 25\nAl 0.749 0.614 0.250\nAl 0.251 0.386 0.750\nH 0.247 0.755 0.250\nH 0.753 0.245 0.750\nO 0.250 0.328 0.250\nO 0.750 0.672 0.750\nO 0.248 -0.085 0.250\nO 0.752 0.085 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrSF.\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-2316", "output": "3.99 3.99 6.98\n90 90 90\nPr 0.000 0.500 0.771\nPr 0.500 0.000 0.229\nS 0.500 0.000 0.649\nS 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: NaF.\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-20326", "output": "3.28 3.28 3.28\n60 60 60\nNa 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCl2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.18), 221 cm-1(1.0), 241 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22524", "output": "4.16 6.38 6.38\n90 90 90\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nCl 0.000 0.698 0.698\nCl 0.500 0.802 0.198\nCl 0.000 0.302 0.302\nCl 0.500 0.198 0.802"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.82), 90 cm-1(1.0), 472 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5", "output": "4.63 4.63 2.97\n90 90 90\nTi 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nO 0.696 0.696 0.000\nO 0.196 0.804 0.500\nO 0.304 0.304 0.000\nO 0.804 0.196 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBi.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 111 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12001", "output": "5.03 4.98 4.98\n90 90 90\nIn 0.000 0.250 0.750\nIn 0.000 0.750 0.250\nBi 0.392 0.250 0.250\nBi 0.608 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbN3.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 623 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55211", "output": "3.71 3.71 5.61\n90 90 90\nRb 0.500 0.500 0.500\nN 0.000 0.000 0.212\nN 0.000 0.000 0.788\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8645", "output": "4.68 4.68 4.68\n35 35 35\nNi 0.500 0.500 0.500\nO 0.762 0.762 0.762\nO 0.238 0.238 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbH2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 673 cm-1(0.93), 693 cm-1(0.69), 724 cm-1(1.0), 764 cm-1(0.79), 844 cm-1(0.11), 965 cm-1(0.1), 1106 cm-1(0.2), 1176 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41004", "output": "3.50 5.76 6.67\n90 90 90\nYb 0.750 0.761 0.113\nYb 0.750 0.261 0.387\nYb 0.250 0.739 0.613\nYb 0.250 0.239 0.887\nH 0.750 0.146 0.071\nH 0.250 0.472 0.179\nH 0.250 0.972 0.321\nH 0.750 0.646 0.429\nH 0.250 0.354 0.571\nH 0.750 0.028 0.679\nH 0.750 0.528 0.821\nH 0.250 0.854 0.929"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 151 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33824", "output": "10.46 10.46 3.94\n90 90 120\nTm 0.333 0.667 0.750\nTm 0.667 0.333 0.250\nI 0.207 0.415 0.250\nI 0.585 0.793 0.250\nI 0.207 0.793 0.250\nI 0.793 0.585 0.750\nI 0.415 0.207 0.750\nI 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSb.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35748", "output": "4.39 4.39 7.24\n90 90 119\nAl 0.667 0.333 0.499\nAl 0.333 0.667 -0.001\nSb 0.667 0.333 0.126\nSb 0.333 0.667 0.626"}, {"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-31185", "output": "3.52 3.52 3.52\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF4.\nThe space group number is: 119.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.37), 332 cm-1(0.97), 513 cm-1(1.0), 533 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47334", "output": "3.90 3.90 5.51\n110 110 89\nLi 0.751 0.248 0.502\nV 0.001 0.998 0.002\nF 0.800 0.797 0.600\nF 0.202 0.200 0.404\nF 0.988 0.485 0.975\nF 0.515 0.012 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H7NF4.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.54), 241 cm-1(0.39), 392 cm-1(0.26), 844 cm-1(0.17), 905 cm-1(0.23), 945 cm-1(1.0), 1005 cm-1(0.61), 1477 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24674", "output": "5.97 5.97 5.97\n80 80 80\nH 0.256 0.435 0.066\nH 0.591 0.483 0.336\nH 0.483 0.336 0.591\nH 0.336 0.591 0.483\nH 0.836 0.983 0.091\nH 0.983 0.091 0.836\nH 0.091 0.836 0.983\nH 0.935 0.756 0.566\nH 0.756 0.566 0.935\nH 0.566 0.935 0.756\nH 0.066 0.256 0.435\nH 0.584 0.584 0.584\nH 0.435 0.066 0.256\nH 0.084 0.084 0.084\nN 0.497 0.497 0.497\nN -0.003 -0.003 -0.003\nF 0.069 0.769 0.442\nF 0.769 0.442 0.069\nF 0.442 0.069 0.769\nF 0.942 0.269 0.569\nF 0.269 0.569 0.942\nF 0.569 0.942 0.269\nF 0.742 0.742 0.742\nF 0.242 0.242 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MgF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 181 cm-1(0.46), 281 cm-1(0.8), 402 cm-1(0.88), 492 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22539", "output": "3.97 3.97 7.16\n106 106 90\nK 0.648 0.648 0.297\nK 0.352 0.352 0.703\nMg 0.000 0.000 0.000\nF -0.000 0.500 0.000\nF 0.500 0.000 0.000\nF 0.847 0.847 0.694\nF 0.153 0.153 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6PbO5.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.13), 201 cm-1(0.19), 251 cm-1(1.0), 312 cm-1(0.76), 462 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57290", "output": "5.58 6.17 6.17\n78 63 63\nNa 0.795 0.603 0.000\nNa 0.398 0.000 0.397\nNa 0.795 0.000 0.603\nNa 0.194 0.500 0.500\nNa 0.398 0.397 -0.000\nNa 0.694 0.500 0.500\nPb 0.038 -0.000 0.000\nO 0.208 0.726 0.726\nO 0.422 -0.000 0.000\nO -0.066 0.274 0.726\nO 0.660 0.274 0.274\nO -0.066 0.726 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2LiVO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.11), 402 cm-1(0.07), 533 cm-1(0.19), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11782", "output": "5.88 6.53 7.91\n90 90 116\nRb 0.605 0.210 0.550\nRb 0.395 0.790 0.050\nRb 0.938 0.876 0.409\nRb 0.062 0.124 0.909\nLi 0.799 0.599 0.829\nLi 0.201 0.401 0.329\nV 0.310 0.619 0.611\nV 0.690 0.381 0.111\nO 0.404 0.290 0.218\nO 0.596 0.710 0.718\nO 0.634 0.267 0.908\nO 0.366 0.733 0.408\nO 0.885 0.290 0.218\nO 0.115 0.710 0.718\nO 0.162 0.325 0.578\nO 0.838 0.675 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSbO3.\nThe space group number is: 185.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.27), 211 cm-1(0.26), 281 cm-1(0.47), 332 cm-1(0.58), 382 cm-1(0.4), 452 cm-1(1.0), 563 cm-1(0.45), 764 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30671", "output": "5.67 5.67 13.07\n90 90 120\nAl 0.667 0.333 0.266\nAl 0.333 0.667 0.766\nAl 0.667 0.333 0.766\nAl 0.333 0.667 0.266\nAl 0.000 0.000 0.730\nAl 0.000 0.000 0.230\nSb 0.297 0.000 0.984\nSb 0.297 0.297 0.484\nSb -0.000 0.703 0.484\nSb 0.703 0.703 0.984\nSb 0.703 0.000 0.484\nSb 0.000 0.297 0.984\nO -0.000 0.473 0.852\nO -0.000 0.316 0.196\nO 0.000 0.684 0.696\nO 0.316 0.316 0.696\nO 0.316 0.000 0.196\nO 0.527 0.000 0.352\nO 0.527 0.527 0.852\nO 0.000 0.527 0.352\nO 0.667 0.333 0.528\nO 0.473 0.000 0.852\nO 0.000 0.000 0.364\nO 0.000 0.000 0.864\nO 0.333 0.667 0.028\nO 0.684 0.684 0.196\nO 0.333 0.667 0.528\nO 0.667 0.333 0.028\nO 0.473 0.473 0.352\nO 0.684 0.000 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TePb.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1103", "output": "4.63 4.63 4.63\n60 59 60\nTe 0.000 0.000 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBr3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.3), 151 cm-1(0.1), 211 cm-1(1.0), 291 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29655", "output": "7.20 7.20 7.20\n52 52 52\nTi 0.333 0.333 0.333\nTi 0.667 0.667 0.667\nBr 0.741 0.421 0.081\nBr 0.919 0.259 0.579\nBr 0.259 0.579 0.919\nBr 0.421 0.081 0.741\nBr 0.579 0.919 0.259\nBr 0.081 0.741 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2PO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 372 cm-1(0.22), 402 cm-1(0.28), 523 cm-1(0.27), 543 cm-1(0.3), 894 cm-1(1.0), 935 cm-1(0.47), 965 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50684", "output": "5.18 5.32 8.03\n90 128 90\nLi 0.998 0.180 0.999\nLi 0.998 0.820 0.499\nCu 0.450 0.840 0.979\nCu 0.269 0.267 0.754\nCu 0.450 0.160 0.479\nCu 0.269 0.733 0.254\nP 0.737 0.665 0.747\nP 0.737 0.335 0.247\nO 0.022 0.818 0.948\nO 0.844 0.390 0.758\nO 0.425 0.678 0.732\nO 0.671 0.798 0.550\nO 0.022 0.182 0.448\nO 0.844 0.610 0.258\nO 0.425 0.322 0.232\nO 0.671 0.202 0.050"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdF3.\nThe space group number is: 185.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.24), 171 cm-1(1.0), 201 cm-1(0.5), 241 cm-1(0.8), 332 cm-1(0.32), 372 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59548", "output": "7.05 7.05 7.25\n90 90 119\nNd 0.674 1.000 0.753\nNd 0.674 0.674 0.253\nNd 0.000 0.326 0.253\nNd 1.000 0.674 0.753\nNd 0.326 0.326 0.753\nNd 0.326 0.000 0.253\nF 0.000 0.276 0.585\nF 1.000 0.724 0.085\nF 0.276 0.276 0.085\nF 0.276 0.000 0.585\nF 0.667 0.333 0.206\nF 0.333 0.667 0.706\nF 0.667 0.333 0.706\nF 0.333 0.667 0.206\nF 0.379 1.000 0.923\nF 0.000 0.000 0.328\nF 0.724 0.724 0.585\nF 0.379 0.379 0.423\nF 0.000 0.621 0.423\nF 1.000 0.379 0.923\nF 0.621 0.621 0.923\nF 0.621 0.000 0.423\nF 0.000 0.000 0.828\nF 0.724 1.000 0.085"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYS2.\nThe space group number is: 166.\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-1819", "output": "6.53 6.53 6.53\n34 34 34\nLi 0.500 0.500 0.500\nY 0.000 0.000 0.000\nS 0.249 0.249 0.249\nS 0.751 0.751 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BClO2F4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.24), 221 cm-1(0.09), 874 cm-1(1.0), 925 cm-1(0.32), 975 cm-1(0.34), 1065 cm-1(0.66), 1226 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24912", "output": "4.93 4.93 9.51\n95 95 115\nB 0.580 0.434 0.485\nB 0.434 0.580 0.985\nCl 0.933 0.074 0.249\nCl 0.074 0.933 0.749\nO 0.290 0.868 0.681\nO 0.137 0.976 0.190\nO 0.976 0.137 0.690\nO 0.868 0.290 0.181\nF 0.625 0.485 0.639\nF 0.485 0.625 0.139\nF 0.293 0.431 0.438\nF 0.573 0.155 0.436\nF 0.672 0.813 0.937\nF 0.813 0.672 0.437\nF 0.431 0.293 0.938\nF 0.155 0.573 0.936"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.33), 342 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28712", "output": "3.35 3.35 35.02\n89 90 119\nTe 0.333 0.666 0.719\nTe 0.333 0.667 0.610\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.277\nMo 0.667 0.333 0.665\nW 0.333 0.667 0.465\nSe 0.333 0.666 0.325\nSe 0.667 0.334 0.417\nSe 0.666 0.333 0.513\nSe 0.333 0.667 0.230\nS 0.667 0.334 0.053\nS 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3SiAgS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.73), 171 cm-1(1.0), 201 cm-1(0.88), 231 cm-1(0.83), 281 cm-1(0.33), 472 cm-1(0.95), 523 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40633", "output": "10.19 5.72 10.19\n90 119 90\nSm 0.875 0.249 0.640\nSm 0.125 0.749 0.360\nSm 0.360 0.249 0.235\nSm 0.765 0.249 0.125\nSm 0.235 0.749 0.875\nSm 0.640 0.749 0.765\nSi 0.667 0.662 0.333\nSi 0.333 0.162 0.667\nAg -0.000 0.296 0.000\nAg 0.000 0.796 -0.000\nS 0.823 0.766 0.094\nS 0.272 0.766 0.177\nS 0.094 0.266 0.272\nS 0.906 0.766 0.728\nS 0.476 0.013 0.888\nS 0.112 0.013 0.588\nS 0.333 0.531 0.667\nS 0.524 0.513 0.112\nS 0.412 0.013 0.524\nS 0.588 0.513 0.476\nS 0.177 0.266 0.906\nS 0.667 0.031 0.333\nS 0.888 0.513 0.412\nS 0.728 0.266 0.823"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYSe2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 141 cm-1(0.43), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22545", "output": "8.02 10.66 7.01\n29 55 41\nLi 0.250 0.500 0.000\nLi 0.500 1.000 1.000\nY 1.000 0.000 1.000\nY 0.750 0.500 0.000\nSe 0.248 0.000 0.505\nSe 0.502 0.500 0.495\nSe 0.998 0.500 0.505\nSe 0.752 0.000 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcB.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36023", "output": "3.34 3.34 3.34\n60 60 60\nTc 0.000 0.000 0.000\nB 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbSe2.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 121 cm-1(0.27), 201 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56763", "output": "9.24 4.15 12.84\n90 109 90\nTl 0.683 0.247 0.139\nTl 0.055 0.241 0.359\nTl 0.317 0.747 0.861\nTl 0.945 0.741 0.641\nSb 0.185 0.247 0.110\nSb 0.815 0.747 0.890\nSb 0.580 0.240 0.389\nSb 0.420 0.740 0.611\nSe 0.061 0.246 0.893\nSe 0.345 0.742 0.394\nSe 0.655 0.242 0.606\nSe 0.790 0.742 0.389\nSe 0.393 0.746 0.119\nSe 0.210 0.242 0.611\nSe 0.939 0.746 0.107\nSe 0.607 0.246 0.881"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(1.0), 533 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39186", "output": "6.49 6.49 6.49\n28 28 28\nSc 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.111 0.111 0.111\nO 0.889 0.889 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCN.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.81), 884 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78707", "output": "3.70 3.70 3.70\n117 101 109\nH 0.749 0.749 -0.000\nC 0.004 0.004 -0.000\nN 0.274 0.274 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSe.\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-1121", "output": "4.42 4.42 4.42\n60 60 60\nSr 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: BaGa4S7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.13), 161 cm-1(0.43), 291 cm-1(0.96), 322 cm-1(1.0), 362 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19109", "output": "5.97 6.26 14.81\n90 90 90\nBa 0.451 0.666 0.500\nBa 0.951 0.334 0.000\nGa 0.340 0.828 0.880\nGa 0.840 0.172 0.620\nGa 0.840 0.172 0.380\nGa 0.340 0.828 0.120\nGa 0.357 0.312 0.751\nGa 0.857 0.688 0.749\nGa 0.857 0.688 0.251\nGa 0.357 0.312 0.249\nS 0.958 0.369 0.500\nS 0.458 0.631 0.000\nS 0.950 0.824 0.613\nS 0.450 0.176 0.887\nS 0.957 0.809 0.114\nS 0.457 0.191 0.386\nS 0.462 0.673 0.745\nS 0.957 0.809 0.886\nS 0.962 0.327 0.245\nS 0.462 0.673 0.255\nS 0.450 0.176 0.113\nS 0.962 0.327 0.755\nS 0.457 0.191 0.614\nS 0.950 0.824 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeP4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.17), 281 cm-1(0.32), 342 cm-1(1.0), 392 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29559", "output": "5.04 5.57 5.73\n90 116 90\nFe 0.174 0.750 0.348\nFe 0.826 0.250 0.652\nP 0.003 0.133 0.366\nP 0.307 0.802 0.038\nP 0.997 0.633 0.634\nP 0.270 0.198 0.962\nP 0.637 0.867 0.634\nP 0.363 0.367 0.366\nP 0.693 0.302 0.962\nP 0.730 0.698 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYF4.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.5), 241 cm-1(0.35), 322 cm-1(0.66), 342 cm-1(1.0), 372 cm-1(0.65), 482 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57746", "output": "5.03 5.32 5.32\n90 90 90\nLi 0.000 0.751 0.250\nLi -0.000 0.249 0.750\nY 0.500 0.750 0.750\nY 0.500 0.250 0.250\nF 0.261 0.434 0.934\nF 0.739 0.434 0.566\nF 0.261 0.934 0.065\nF 0.739 0.934 0.435\nF 0.739 0.066 0.935\nF 0.261 0.066 0.565\nF 0.261 0.566 0.434\nF 0.739 0.566 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThCN.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.47), 382 cm-1(1.0), 503 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8718", "output": "3.96 4.05 7.31\n94 90 119\nTh 0.816 0.632 0.797\nTh 0.184 0.368 0.203\nC 0.544 0.087 0.429\nC 0.456 0.913 0.571\nN 0.151 0.303 0.875\nN 0.849 0.697 0.125"}, {"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: 241 cm-1(0.5), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28750", "output": "3.22 3.22 34.07\n90 90 120\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.468\nW 0.667 0.333 0.659\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.325\nS 0.333 0.667 0.704\nS 0.667 0.333 0.051\nS 0.667 0.333 0.143\nS 0.333 0.667 0.233\nS 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.07), 261 cm-1(0.13), 332 cm-1(0.09), 1367 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36801", "output": "3.48 4.86 9.47\n75 89 89\nAg -0.000 0.500 0.500\nAg 0.500 0.000 0.500\nCl 0.750 0.352 0.297\nCl 0.250 0.648 0.703\nO 0.751 0.910 0.925\nO 0.749 0.164 0.925\nO 0.251 0.836 0.075\nO 0.249 0.090 0.075"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 206.\nThe infrared (IR) spectrum shows main peaks at: 794 cm-1(1.0), 975 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25171", "output": "3.88 3.88 3.88\n109 109 109\nC 0.187 0.187 0.187\nC -0.000 0.313 0.500\nC 0.500 0.000 0.313\nC 0.313 0.500 0.000\nC 0.813 0.813 0.813\nC 0.000 0.687 0.500\nC 0.500 0.000 0.687\nC 0.687 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PBr3.\nThe space group number is: 62.\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-4279", "output": "6.47 7.82 10.07\n90 90 90\nP 0.529 0.031 0.250\nP 0.029 0.469 0.750\nP 0.971 0.531 0.250\nP 0.471 0.969 0.750\nBr 0.644 0.192 0.079\nBr 0.144 0.308 0.921\nBr 0.856 0.692 0.421\nBr 0.356 0.808 0.579\nBr 0.356 0.808 0.921\nBr 0.856 0.692 0.079\nBr 0.144 0.308 0.579\nBr 0.644 0.192 0.421\nBr 0.185 0.091 0.250\nBr 0.685 0.409 0.750\nBr 0.315 0.591 0.250\nBr 0.815 0.909 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.46), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8432", "output": "6.16 6.16 7.42\n114 114 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nSe 0.872 0.875 0.250\nSe 0.625 0.128 0.750\nSe 0.378 0.375 0.250\nSe 0.125 0.622 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se4S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.42), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28518", "output": "3.28 3.28 19.58\n94 89 120\nMo 0.220 0.441 0.010\nW 0.445 0.890 0.681\nW 0.667 0.335 0.351\nSe 0.363 0.727 0.438\nSe 0.525 0.050 0.923\nSe 0.583 0.167 0.096\nSe 0.305 0.610 0.264\nS 0.752 0.503 0.601\nS 0.805 0.610 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2ZnI4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.9), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13113", "output": "7.81 8.06 9.23\n90 107 90\nTl 0.251 0.027 0.564\nTl 0.749 0.527 0.436\nTl 0.236 0.017 0.058\nTl 0.764 0.517 0.942\nZn 0.784 0.972 0.199\nZn 0.216 0.472 0.801\nI 0.034 0.736 0.267\nI 0.966 0.236 0.733\nI 0.976 0.247 0.250\nI 0.024 0.747 0.750\nI 0.411 0.447 0.613\nI 0.589 0.947 0.387\nI 0.405 0.441 0.089\nI 0.595 0.941 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf2SN2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.14), 231 cm-1(0.22), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35654", "output": "3.58 3.58 6.42\n90 90 120\nHf 0.667 0.333 0.704\nHf 0.333 0.667 0.296\nS 0.000 0.000 0.000\nN 0.667 0.333 0.365\nN 0.333 0.667 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UN2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1342", "output": "3.74 3.74 3.74\n60 60 60\nU 0.000 0.000 0.000\nN 0.250 0.250 0.250\nN 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 42.\nThe infrared (IR) spectrum shows main peaks at: 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30047", "output": "3.53 3.53 2.51\n100 100 138\nB 0.000 0.000 0.000\nN 0.667 0.667 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTe.\nThe space group number is: 225.\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-1318", "output": "4.49 4.49 4.49\n60 60 59\nCa 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: TiNbS4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.87), 211 cm-1(1.0), 352 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8798", "output": "3.40 6.81 6.76\n59 104 119\nTi 0.000 0.000 0.000\nNb -0.000 0.500 -0.000\nS 0.672 0.801 0.742\nS 0.338 0.713 0.251\nS 0.662 0.287 0.749\nS 0.328 0.199 0.258"}, {"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(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29378", "output": "3.59 3.59 12.95\n82 82 59\nTl 0.123 0.123 0.632\nTl 0.289 0.289 0.131\nTl 0.877 0.877 0.368\nTl 0.711 0.711 0.869\nO 0.583 0.583 0.250\nO 0.417 0.417 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnSiO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.07), 342 cm-1(0.33), 392 cm-1(0.18), 482 cm-1(0.42), 553 cm-1(0.28), 613 cm-1(1.0), 754 cm-1(0.31), 814 cm-1(0.18), 884 cm-1(0.49), 945 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42742", "output": "5.03 6.86 9.48\n90 90 90\nLi 0.753 0.471 0.191\nLi 0.253 0.971 0.309\nLi 0.753 0.029 0.691\nLi 0.253 0.529 0.809\nMn 0.813 0.977 0.116\nMn 0.313 0.477 0.384\nMn 0.813 0.523 0.616\nMn 0.313 0.023 0.884\nSi 0.739 0.731 0.910\nSi 0.239 0.231 0.590\nSi 0.739 0.769 0.410\nSi 0.239 0.269 0.090\nO 0.873 0.567 0.810\nO 0.868 0.959 0.902\nO 0.368 0.459 0.598\nO 0.373 0.067 0.690\nO 0.921 0.259 0.628\nO 0.788 0.798 0.581\nO 0.288 0.202 0.419\nO 0.921 0.241 0.128\nO 0.873 0.933 0.310\nO 0.868 0.541 0.402\nO 0.368 0.041 0.098\nO 0.373 0.433 0.190\nO 0.421 0.759 0.872\nO 0.788 0.702 0.081\nO 0.421 0.741 0.372\nO 0.288 0.298 0.919"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn3CdS4.\nThe space group number is: 215.\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-37639", "output": "5.55 5.55 5.55\n90 90 90\nZn 0.000 0.500 0.500\nZn 0.500 0.000 0.500\nZn 0.500 0.500 0.000\nCd 0.000 0.000 0.000\nS 0.262 0.262 0.262\nS 0.738 0.738 0.262\nS 0.262 0.738 0.738\nS 0.738 0.262 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2Be2GeO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.26), 251 cm-1(0.66), 291 cm-1(0.64), 342 cm-1(0.57), 533 cm-1(0.99), 603 cm-1(0.41), 704 cm-1(0.71), 744 cm-1(0.57), 874 cm-1(1.0), 915 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49192", "output": "7.67 7.67 4.95\n90 90 90\nPr 0.660 0.840 0.504\nPr 0.160 0.660 0.496\nPr 0.840 0.340 0.496\nPr 0.340 0.160 0.504\nBe 0.367 0.867 0.040\nBe 0.867 0.633 0.960\nBe 0.633 0.133 0.040\nBe 0.133 0.367 0.960\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.000\nO 0.858 0.642 0.281\nO 0.358 0.858 0.719\nO 0.642 0.142 0.719\nO 0.142 0.358 0.281\nO 0.500 0.000 0.169\nO 0.000 0.500 0.831\nO 0.174 0.923 0.204\nO 0.326 0.423 0.796\nO 0.423 0.674 0.204\nO 0.577 0.326 0.204\nO 0.077 0.174 0.796\nO 0.923 0.826 0.796\nO 0.674 0.577 0.796\nO 0.826 0.077 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrP2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.07), 342 cm-1(0.31), 392 cm-1(0.17), 412 cm-1(0.16), 432 cm-1(0.15), 482 cm-1(0.22), 593 cm-1(0.2), 704 cm-1(0.09), 884 cm-1(0.78), 985 cm-1(1.0), 1085 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13178", "output": "5.18 5.18 4.49\n81 98 77\nLi 0.749 0.749 0.000\nCr 0.121 0.121 -0.000\nP 0.253 0.669 0.590\nP 0.669 0.253 0.410\nO 0.126 0.460 0.743\nO 0.069 0.816 0.284\nO 0.347 0.851 0.804\nO 0.532 0.532 0.500\nO 0.851 0.347 0.196\nO 0.460 0.126 0.257\nO 0.816 0.069 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZnMo3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.22), 352 cm-1(0.53), 432 cm-1(1.0), 523 cm-1(0.09), 653 cm-1(0.64), 754 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55469", "output": "5.83 5.83 10.12\n90 90 119\nSc 0.667 0.333 0.986\nSc 0.333 0.667 0.486\nZn 0.667 0.333 0.547\nZn 0.333 0.667 0.047\nMo 0.856 0.711 0.249\nMo 0.144 0.856 0.749\nMo 0.711 0.856 0.749\nMo 0.144 0.289 0.749\nMo 0.289 0.144 0.249\nMo 0.856 0.144 0.249\nO 0.489 0.511 0.634\nO 0.667 0.333 0.352\nO 0.333 0.667 0.852\nO 0.000 0.000 0.108\nO 0.000 0.000 0.608\nO 0.511 0.489 0.134\nO 0.021 0.511 0.634\nO 0.165 0.835 0.371\nO 0.165 0.330 0.371\nO 0.330 0.165 0.871\nO 0.835 0.165 0.871\nO 0.489 0.979 0.634\nO 0.670 0.835 0.371\nO 0.835 0.670 0.871\nO 0.511 0.021 0.134\nO 0.979 0.489 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28559", "output": "3.23 3.23 27.81\n90 90 119\nMo 0.333 0.667 0.115\nMo 0.667 0.333 0.347\nW 0.333 0.667 0.579\nSe 0.333 0.667 0.408\nSe 0.333 0.667 0.285\nS 0.667 0.333 0.060\nS 0.667 0.333 0.523\nS 0.667 0.333 0.171\nS 0.667 0.333 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCd2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.54), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3006", "output": "4.31 4.31 7.04\n90 90 120\nCa 0.000 0.000 0.000\nCd 0.333 0.667 0.361\nCd 0.667 0.333 0.639\nP 0.667 0.333 0.236\nP 0.333 0.667 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgTe2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.53), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3201", "output": "7.10 7.10 4.69\n90 90 90\nY 0.000 0.500 0.809\nY 0.500 0.000 0.191\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.798 0.702 0.293\nTe 0.298 0.798 0.707\nTe 0.702 0.202 0.707\nTe 0.202 0.298 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfS3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 261 cm-1(0.32), 332 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8218", "output": "5.12 3.60 9.02\n90 97 90\nHf 0.716 0.250 0.345\nHf 0.284 0.750 0.655\nS 0.120 0.250 0.830\nS 0.880 0.750 0.170\nS 0.762 0.750 0.553\nS 0.238 0.250 0.447\nS 0.471 0.750 0.173\nS 0.529 0.250 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 452 cm-1(0.12), 693 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21606", "output": "5.93 5.93 5.93\n60 59 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nSi 0.000 0.000 0.000\nF 0.205 0.795 0.795\nF 0.205 0.795 0.205\nF 0.795 0.205 0.795\nF 0.795 0.205 0.205\nF 0.795 0.795 0.205\nF 0.205 0.205 0.795"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTaO4.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.06), 1658 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4492", "output": "5.07 5.40 5.24\n90 95 90\nLu 0.000 0.767 0.250\nLu 0.000 0.233 0.750\nTa 0.500 0.700 0.750\nTa 0.500 0.300 0.250\nO 0.264 0.564 -0.004\nO 0.736 0.564 0.504\nO 0.736 0.436 0.004\nO 0.264 0.436 0.496\nO 0.754 0.078 0.409\nO 0.246 0.078 0.091\nO 0.246 0.922 0.591\nO 0.754 0.922 0.909"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgN3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.49), 302 cm-1(1.0), 1327 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33037", "output": "3.59 6.05 12.67\n90 90 103\nHg 0.894 0.797 0.539\nHg 0.394 0.297 0.961\nHg 0.106 0.203 0.461\nHg 0.606 0.703 0.039\nN 0.696 0.449 0.602\nN 0.206 0.592 0.310\nN 0.804 0.051 0.102\nN 0.617 0.142 0.273\nN 0.883 0.358 0.773\nN 0.117 0.642 0.227\nN 0.294 0.908 0.810\nN 0.706 0.092 0.190\nN 0.304 0.551 0.398\nN 0.383 0.858 0.727\nN 0.794 0.408 0.690\nN 0.196 0.949 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2Be2GeO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.3), 251 cm-1(0.89), 291 cm-1(0.6), 342 cm-1(0.51), 452 cm-1(0.11), 553 cm-1(1.0), 623 cm-1(0.42), 714 cm-1(0.87), 754 cm-1(0.65), 884 cm-1(0.91), 935 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49193", "output": "7.55 7.55 4.88\n90 90 90\nSm 0.659 0.841 0.504\nSm 0.159 0.659 0.496\nSm 0.841 0.341 0.496\nSm 0.341 0.159 0.504\nBe 0.366 0.866 0.044\nBe 0.866 0.634 0.956\nBe 0.634 0.134 0.044\nBe 0.134 0.366 0.956\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.000\nO 0.858 0.642 0.282\nO 0.358 0.858 0.718\nO 0.642 0.142 0.718\nO 0.142 0.358 0.282\nO 0.500 0.000 0.177\nO 0.000 0.500 0.823\nO 0.173 0.921 0.211\nO 0.327 0.421 0.789\nO 0.421 0.673 0.211\nO 0.579 0.327 0.211\nO 0.079 0.173 0.789\nO 0.921 0.827 0.789\nO 0.673 0.579 0.789\nO 0.827 0.079 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.19), 281 cm-1(1.0), 422 cm-1(0.33), 472 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26327", "output": "3.86 3.86 8.94\n90 90 90\nTm 0.000 0.000 0.000\nBi 0.500 0.500 0.279\nBi 0.500 0.500 0.721\nCl 0.000 0.000 0.500\nO 0.500 0.000 0.849\nO 0.000 0.500 0.849\nO 0.500 0.000 0.151\nO 0.000 0.500 0.151"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2FeS4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.08), 332 cm-1(0.29), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28431", "output": "3.55 3.55 12.12\n81 81 59\nAl 0.700 0.700 0.900\nAl 0.469 0.469 0.594\nFe 0.937 0.937 0.189\nS -0.000 -0.000 0.001\nS 0.830 0.830 0.511\nS 0.586 0.586 0.242\nS 0.406 0.406 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2Se4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.51), 131 cm-1(0.61), 151 cm-1(0.56), 171 cm-1(0.6), 221 cm-1(1.0), 281 cm-1(0.76), 332 cm-1(0.16), 372 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28460", "output": "3.41 3.41 20.50\n94 85 119\nTe 0.586 0.413 0.587\nTe 0.524 0.475 0.771\nMo 0.669 0.331 0.341\nW 0.443 0.558 0.021\nW 0.222 0.777 0.679\nSe 0.308 0.692 0.422\nSe 0.803 0.198 0.940\nSe 0.749 0.252 0.102\nSe 0.363 0.638 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HAuO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.12), 533 cm-1(1.0), 583 cm-1(0.16), 1206 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30504", "output": "3.10 3.70 4.50\n81 90 114\nH 0.000 0.000 0.500\nAu 0.500 0.000 0.000\nO 0.085 0.170 0.719\nO 0.915 0.830 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.15), 452 cm-1(0.28), 844 cm-1(0.4), 884 cm-1(1.0), 975 cm-1(0.28), 1025 cm-1(0.2), 1146 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34584", "output": "4.33 4.25 7.95\n90 93 90\nSi 0.554 0.417 0.805\nSi 0.862 0.010 0.321\nSi 0.138 0.010 0.679\nSi 0.446 0.417 0.195\nO 0.500 0.330 0.000\nO 0.372 0.771 0.794\nO 0.000 0.851 0.500\nO 0.891 0.225 0.785\nO 0.375 0.283 0.634\nO 0.625 0.283 0.366\nO 0.628 0.771 0.206\nO 0.109 0.225 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.29), 342 cm-1(1.0), 412 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28816", "output": "3.19 3.19 33.48\n90 90 60\nW 0.667 0.667 0.276\nW 0.667 0.667 0.651\nW 0.333 0.333 0.089\nW 0.333 0.333 0.463\nS 0.667 0.667 0.042\nS 0.667 0.667 0.416\nS 0.333 0.333 0.229\nS 0.333 0.333 0.604\nS 0.667 0.667 0.136\nS 0.667 0.667 0.510\nS 0.333 0.333 0.323\nS 0.333 0.333 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbClO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.07), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34760", "output": "4.40 4.40 4.40\n86 86 86\nRb 0.046 0.046 0.046\nCl 0.512 0.512 0.512\nO 0.174 0.572 0.572\nO 0.572 0.572 0.174\nO 0.572 0.174 0.572"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 181 cm-1(0.15), 352 cm-1(1.0), 412 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3258", "output": "3.81 3.81 6.78\n90 90 120\nHo 0.667 0.333 0.291\nHo 0.333 0.667 0.709\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.626\nO 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbSe.\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-21", "output": "4.38 4.38 4.38\n60 60 60\nPb 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHfO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.43), 191 cm-1(1.0), 583 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7773", "output": "4.13 4.13 4.13\n90 90 90\nSr 0.500 0.500 0.490\nHf 0.000 0.000 0.989\nO 0.500 0.000 0.988\nO 0.000 0.500 0.988\nO 0.000 0.000 0.489"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe2S2.\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-29088", "output": "3.40 3.40 35.93\n90 90 120\nTe 0.667 0.333 0.044\nTe 0.667 0.333 0.414\nTe 0.667 0.333 0.148\nTe 0.667 0.333 0.519\nMo 0.333 0.667 0.096\nMo 0.333 0.667 0.466\nMo 0.667 0.333 0.281\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.705\nSe 0.333 0.667 0.613\nS 0.333 0.667 0.323\nS 0.333 0.667 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.39), 171 cm-1(1.0), 362 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35747", "output": "4.12 4.12 7.99\n75 75 60\nBa 0.232 0.232 0.304\nBa 0.768 0.768 0.696\nN 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlF3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.79), 583 cm-1(0.66), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57539", "output": "6.96 6.96 7.14\n90 90 119\nAl 0.500 0.500 0.000\nAl 0.000 0.500 0.000\nAl 0.500 0.500 0.500\nAl 0.500 0.000 0.500\nAl 0.500 0.000 0.000\nAl 0.000 0.500 0.500\nF 0.421 0.211 0.466\nF 0.214 0.786 0.462\nF 0.789 0.579 0.034\nF 0.214 0.786 0.038\nF 0.786 0.214 0.962\nF 0.555 0.005 0.250\nF 0.786 0.214 0.538\nF 0.789 0.579 0.466\nF 0.005 0.555 0.750\nF 0.421 0.211 0.034\nF 0.529 0.471 0.750\nF 0.995 0.445 0.250\nF 0.579 0.789 0.966\nF 0.211 0.421 0.966\nF 0.471 0.529 0.250\nF 0.445 0.995 0.750\nF 0.579 0.789 0.534\nF 0.211 0.421 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnB2H8.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.95), 412 cm-1(0.56), 543 cm-1(0.5), 1065 cm-1(0.52), 1206 cm-1(1.0), 1296 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29731", "output": "4.27 5.18 8.17\n90 90 90\nZn 0.000 0.287 0.010\nZn 0.000 0.713 0.510\nB 0.500 0.930 0.473\nB 0.000 0.542 0.246\nB 0.000 0.458 0.746\nB 0.500 0.070 0.973\nH 0.721 0.972 0.571\nH 0.000 0.585 0.876\nH 0.500 0.709 0.420\nH 0.500 0.915 0.863\nH 0.247 0.513 0.678\nH 0.500 0.085 0.363\nH 0.000 0.777 0.256\nH 0.000 0.415 0.376\nH 0.247 0.487 0.178\nH 0.279 0.972 0.571\nH 0.000 0.223 0.756\nH 0.753 0.487 0.178\nH 0.721 0.028 0.071\nH 0.500 0.291 0.920\nH 0.279 0.028 0.071\nH 0.753 0.513 0.678"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg2N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.6), 392 cm-1(0.14), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2466", "output": "3.54 3.54 6.08\n90 90 120\nCa 0.000 0.000 0.500\nMg 0.333 0.667 0.859\nMg 0.667 0.333 0.141\nN 0.333 0.667 0.234\nN 0.667 0.333 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VNCl4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 171 cm-1(0.24), 291 cm-1(0.69), 322 cm-1(0.73), 362 cm-1(0.57), 402 cm-1(1.0), 513 cm-1(0.33), 1176 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5404", "output": "5.91 7.00 7.64\n108 95 111\nV 0.267 0.499 0.154\nV 0.733 0.501 0.846\nN 0.908 0.653 0.741\nN 0.092 0.347 0.259\nCl 0.902 0.195 0.344\nCl 0.098 0.805 0.656\nCl 0.445 0.234 0.590\nCl 0.555 0.766 0.410\nCl 0.519 0.712 0.951\nCl 0.481 0.288 0.049\nCl 0.955 0.274 0.844\nCl 0.045 0.726 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnP2S6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.31), 261 cm-1(0.27), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31166", "output": "7.38 7.38 7.38\n48 48 48\nSn 0.666 0.666 0.666\nP 0.276 0.276 0.276\nP 0.391 0.391 0.391\nS 0.250 0.570 0.922\nS 0.922 0.250 0.570\nS 0.570 0.922 0.250\nS 0.741 0.425 0.092\nS 0.092 0.741 0.425\nS 0.425 0.092 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.2), 482 cm-1(0.11), 764 cm-1(0.09), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34219", "output": "4.94 4.94 5.45\n90 90 120\nSi 0.000 0.466 0.333\nSi 0.534 0.534 0.000\nSi 0.466 0.000 0.667\nO 0.137 0.726 0.553\nO 0.588 0.863 0.886\nO 0.274 0.412 0.219\nO 0.412 0.274 0.781\nO 0.863 0.588 0.114\nO 0.726 0.137 0.447"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 187.\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-36313", "output": "2.92 2.92 2.66\n90 90 120\nMg 0.000 0.000 0.000\nO 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbI5.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.15), 181 cm-1(1.0), 211 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5845", "output": "10.72 6.44 14.09\n90 109 90\nNb 0.718 0.487 0.801\nNb 0.282 0.987 0.699\nNb 0.282 0.513 0.199\nNb 0.718 0.013 0.301\nI 0.691 0.260 0.955\nI 0.309 0.760 0.545\nI 0.105 0.764 0.234\nI 0.895 0.264 0.266\nI 0.895 0.236 0.766\nI 0.105 0.736 0.734\nI 0.890 0.752 0.429\nI 0.110 0.252 0.071\nI 0.110 0.248 0.571\nI 0.694 0.761 0.140\nI 0.691 0.240 0.455\nI 0.306 0.261 0.360\nI 0.306 0.239 0.860\nI 0.694 0.739 0.640\nI 0.500 0.745 0.335\nI 0.500 0.245 0.165\nI 0.500 0.255 0.665\nI 0.500 0.755 0.835\nI 0.890 0.748 0.929\nI 0.309 0.740 0.045"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4S3O.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.27), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35180", "output": "5.87 5.87 5.87\n90 90 90\nSr 0.000 0.000 0.500\nSr 0.500 0.500 0.500\nSr 0.500 0.000 0.000\nSr 0.000 0.500 0.000\nS 0.500 0.500 0.000\nS 0.500 0.000 0.500\nS 0.000 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CoP2O7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 251 cm-1(0.1), 322 cm-1(0.11), 452 cm-1(0.26), 492 cm-1(0.21), 623 cm-1(0.07), 844 cm-1(0.75), 975 cm-1(1.0), 1136 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36517", "output": "7.81 7.81 5.05\n90 90 90\nNa 0.833 0.667 0.494\nNa 0.667 0.167 0.506\nNa 0.167 0.333 0.494\nNa 0.333 0.833 0.506\nCo 0.500 0.500 0.000\nCo 0.000 0.000 0.000\nP 0.639 0.861 0.073\nP 0.861 0.361 0.927\nP 0.361 0.139 0.073\nP 0.139 0.639 0.927\nO 0.920 0.195 0.789\nO 0.580 0.695 0.211\nO 0.805 0.920 0.211\nO 0.695 0.420 0.789\nO 0.195 0.080 0.211\nO 0.305 0.580 0.789\nO 0.500 0.000 0.185\nO 0.360 0.140 0.775\nO 0.860 0.360 0.225\nO 0.640 0.860 0.775\nO 0.420 0.305 0.211\nO 0.000 0.500 0.815\nO 0.140 0.640 0.225\nO 0.080 0.805 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3VH6O7.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.25), 231 cm-1(0.13), 271 cm-1(0.11), 372 cm-1(0.11), 683 cm-1(0.29), 774 cm-1(1.0), 864 cm-1(0.48), 995 cm-1(0.18), 1618 cm-1(0.1), 1658 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51745", "output": "5.54 5.54 5.54\n99 99 99\nNa 0.624 0.430 0.180\nNa 0.430 0.180 0.624\nNa 0.180 0.624 0.430\nV 0.998 0.998 0.998\nH 0.609 0.923 0.254\nH 0.923 0.254 0.609\nH 0.254 0.609 0.923\nH 0.512 0.753 0.881\nH 0.881 0.512 0.753\nH 0.753 0.881 0.512\nO 0.396 0.583 0.837\nO 0.218 0.218 0.218\nO 0.998 0.694 0.046\nO 0.694 0.046 0.998\nO 0.046 0.998 0.694\nO 0.837 0.396 0.583\nO 0.583 0.837 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2ZnSiO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.21), 533 cm-1(0.14), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9788", "output": "5.29 5.50 8.78\n90 126 90\nNa 0.735 0.677 0.747\nNa 0.484 0.817 0.992\nNa 0.735 0.323 0.247\nNa 0.484 0.183 0.492\nZn 0.998 0.813 0.498\nZn 0.998 0.187 0.998\nSi 0.249 0.687 0.245\nSi 0.249 0.313 0.745\nO 0.308 0.208 0.940\nO 0.308 0.792 0.440\nO 0.973 0.160 0.552\nO 0.973 0.840 0.052\nO 0.585 0.291 0.771\nO 0.143 0.397 0.219\nO 0.143 0.603 0.719\nO 0.585 0.709 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPS3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.59), 171 cm-1(0.12), 241 cm-1(0.15), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4423", "output": "6.00 6.00 6.78\n98 98 119\nZn 0.332 0.668 -0.000\nZn 0.668 0.332 0.000\nP 0.057 0.057 0.172\nP 0.943 0.943 0.828\nS 0.413 0.083 0.251\nS 0.917 0.587 0.749\nS 0.248 0.248 0.752\nS 0.752 0.752 0.248\nS 0.587 0.917 0.749\nS 0.083 0.413 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30514", "output": "4.44 6.01 6.66\n90 70 90\nRb 0.295 0.250 0.411\nRb 0.705 0.750 0.589\nAg 0.003 0.250 0.994\nAg 0.997 0.750 0.006\nO 0.107 0.994 0.785\nO 0.893 0.006 0.215\nO 0.893 0.494 0.215\nO 0.107 0.506 0.785"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 271 cm-1(1.0), 402 cm-1(0.3), 452 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26416", "output": "3.91 3.91 9.23\n90 90 90\nDy 0.000 0.000 0.000\nBi 0.500 0.500 0.729\nBi 0.500 0.500 0.271\nBr 0.000 0.000 0.500\nO 0.500 0.000 0.149\nO 0.500 0.000 0.851\nO 0.000 0.500 0.149\nO 0.000 0.500 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiS2Br.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.89), 131 cm-1(1.0), 171 cm-1(0.36), 261 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29499", "output": "4.06 6.85 9.56\n91 90 107\nCd 0.000 0.000 0.500\nCd 0.000 0.000 0.000\nBi 0.279 0.558 0.699\nBi 0.721 0.442 0.301\nS 0.356 0.711 0.445\nS 0.918 0.837 0.745\nS 0.644 0.289 0.555\nS 0.082 0.163 0.255\nBr 0.359 0.719 0.071\nBr 0.641 0.281 0.929"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBr.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 161 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5176", "output": "3.90 3.90 5.82\n90 90 90\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nBr 0.500 0.000 0.278\nBr 0.000 0.500 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCuS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 231 cm-1(0.75), 281 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8546", "output": "5.57 5.57 6.85\n113 113 90\nIn 0.500 0.500 0.000\nIn 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nS 0.904 0.875 0.250\nS 0.625 0.096 0.750\nS 0.346 0.375 0.250\nS 0.125 0.654 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrCl.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33818", "output": "3.95 3.95 9.33\n90 90 119\nBr 0.000 0.000 0.070\nBr 0.333 0.667 0.570\nCl 0.000 0.000 0.305\nCl 0.333 0.667 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.16), 261 cm-1(0.61), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37313", "output": "6.79 6.79 6.79\n32 32 32\nSr 0.500 0.500 0.500\nHg 0.000 0.000 0.000\nO 0.896 0.896 0.896\nO 0.104 0.104 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YN.\nThe space group number is: 187.\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-37007", "output": "3.35 3.35 3.05\n90 90 120\nY 0.000 0.000 0.000\nN 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCaF6.\nThe space group number is: 84.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 171 cm-1(0.58), 201 cm-1(0.4), 251 cm-1(0.25), 291 cm-1(0.55), 412 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59633", "output": "5.26 5.26 7.92\n90 90 90\nTb 0.500 0.500 0.750\nTb 0.500 0.500 0.250\nCa 0.000 0.000 0.500\nCa 0.000 0.000 0.000\nF 0.631 0.286 0.500\nF 0.714 0.631 0.000\nF 0.286 0.369 0.000\nF 0.369 0.714 0.500\nF 0.148 0.290 0.319\nF 0.710 0.148 0.819\nF 0.290 0.852 0.819\nF 0.852 0.710 0.319\nF 0.852 0.710 0.681\nF 0.290 0.852 0.181\nF 0.710 0.148 0.181\nF 0.148 0.290 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Se3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.3), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10154", "output": "6.46 6.46 7.57\n90 90 107\nK 0.099 0.901 0.872\nK 0.901 0.099 0.372\nK 0.585 0.415 0.151\nK 0.415 0.585 0.651\nSe 0.789 0.211 0.812\nSe 0.211 0.789 0.312\nSe 0.090 0.406 0.001\nSe 0.910 0.594 0.501\nSe 0.594 0.910 0.001\nSe 0.406 0.090 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CuBrO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.3), 302 cm-1(1.0), 613 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26414", "output": "10.12 10.12 10.12\n24 24 24\nBa 0.748 0.748 0.748\nBa 0.252 0.252 0.252\nCu 0.500 0.500 0.500\nBr 0.000 0.000 0.000\nO 0.438 0.438 0.438\nO 0.562 0.562 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlN.\nThe space group number is: 225.\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-7780", "output": "2.88 2.88 2.88\n59 59 59\nAl 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCl.\nThe space group number is: 225.\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-56271", "output": "4.54 4.54 4.54\n60 60 60\nTl 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: CaMg2As2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.45), 171 cm-1(0.62), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2991", "output": "4.35 4.35 7.10\n90 90 120\nCa 0.000 0.000 0.000\nMg 0.667 0.333 0.634\nMg 0.333 0.667 0.366\nAs 0.333 0.667 0.752\nAs 0.667 0.333 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuSeF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.93), 211 cm-1(1.0), 271 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2916", "output": "4.27 4.27 9.16\n90 90 90\nBa 0.500 0.000 0.672\nBa 0.000 0.500 0.328\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.000\nSe 0.500 0.000 0.155\nSe 0.000 0.500 0.845\nF 0.500 0.500 0.500\nF 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K6CdTe4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49361", "output": "11.11 11.11 8.16\n90 90 120\nK 0.042 0.521 0.022\nK 0.850 0.700 0.212\nK 0.150 0.850 0.712\nK 0.850 0.150 0.212\nK 0.300 0.150 0.212\nK 0.150 0.300 0.712\nK 0.700 0.850 0.712\nK 0.479 0.521 0.022\nK 0.479 0.958 0.022\nK 0.521 0.042 0.522\nK 0.521 0.479 0.522\nK 0.958 0.479 0.522\nCd 0.333 0.667 0.398\nCd 0.667 0.333 0.898\nTe 0.333 0.667 0.753\nTe 0.190 0.380 0.293\nTe 0.380 0.190 0.793\nTe 0.810 0.190 0.793\nTe 0.190 0.810 0.293\nTe 0.620 0.810 0.293\nTe 0.810 0.620 0.793\nTe 0.667 0.333 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbS2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.14), 131 cm-1(0.4), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53326", "output": "4.27 4.88 7.17\n78 72 64\nYb 0.869 0.750 0.250\nYb 0.131 0.250 0.750\nS 0.212 0.789 0.530\nS 0.531 0.711 0.970\nS 0.788 0.211 0.470\nS 0.469 0.289 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMnP.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13896", "output": "3.82 3.82 11.15\n90 90 90\nRb 0.500 0.000 0.296\nRb 0.000 0.500 0.704\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nP 0.500 0.000 0.887\nP 0.000 0.500 0.113"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.08), 332 cm-1(0.65), 422 cm-1(1.0), 513 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12112", "output": "3.56 3.96 8.68\n90 90 90\nSc 0.250 0.750 0.607\nSc 0.750 0.250 0.393\nBr 0.750 0.750 0.835\nBr 0.250 0.250 0.165\nO 0.750 0.750 0.467\nO 0.250 0.250 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrN.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 342 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37124", "output": "4.45 4.45 3.62\n90 90 90\nPr 0.500 0.000 0.268\nPr 0.000 0.500 0.732\nN 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.11), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57180", "output": "9.72 9.72 6.23\n90 90 120\nDy 0.847 0.207 0.267\nDy 0.153 0.793 0.767\nDy 0.793 0.640 0.267\nDy 0.640 0.847 0.767\nDy 0.360 0.153 0.267\nDy 0.207 0.360 0.767\nCu 0.000 0.000 0.151\nCu 0.000 0.000 0.651\nSn 0.667 0.333 0.831\nSn 0.333 0.667 0.331\nS 0.118 0.854 0.188\nS 0.080 0.521 0.514\nS 0.854 0.736 0.688\nS 0.441 0.920 0.514\nS 0.882 0.146 0.688\nS 0.521 0.441 0.014\nS 0.479 0.559 0.514\nS 0.333 0.667 0.945\nS 0.146 0.264 0.188\nS 0.559 0.080 0.014\nS 0.736 0.882 0.188\nS 0.667 0.333 0.445\nS 0.264 0.118 0.688\nS 0.920 0.479 0.014"}, {"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(0.87), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29018", "output": "3.19 3.19 32.33\n90 90 120\nMo 0.666 0.332 0.279\nW 0.333 0.666 0.085\nW 0.334 0.667 0.472\nW 0.667 0.334 0.667\nS 0.333 0.666 0.327\nS 0.334 0.667 0.715\nS 0.667 0.333 0.037\nS 0.667 0.334 0.423\nS 0.667 0.333 0.134\nS 0.667 0.334 0.521\nS 0.333 0.666 0.230\nS 0.333 0.667 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLuO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.36), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50893", "output": "4.52 4.52 5.90\n67 67 90\nNa 0.250 0.750 0.500\nNa 0.500 0.500 0.000\nLu 0.750 0.250 0.500\nLu 0.000 0.000 0.000\nO 0.526 0.026 0.947\nO 0.224 0.224 0.553\nO 0.776 0.776 0.447\nO 0.974 0.474 0.053"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiS.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.5), 201 cm-1(0.42), 332 cm-1(1.0), 442 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2826", "output": "4.01 4.01 6.50\n90 90 90\nNa 0.500 0.000 0.649\nNa 0.000 0.500 0.351\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nS 0.500 0.000 0.217\nS 0.000 0.500 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnPtF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.18), 332 cm-1(0.19), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2748", "output": "5.46 5.46 5.46\n54 54 54\nZn 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nF 0.403 0.086 0.758\nF 0.086 0.758 0.403\nF 0.242 0.597 0.914\nF 0.914 0.242 0.597\nF 0.597 0.914 0.242\nF 0.758 0.403 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 166.\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-8256", "output": "5.21 5.21 5.21\n33 33 33\nTi 0.000 0.000 0.000\nO 0.601 0.601 0.601\nO 0.399 0.399 0.399"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBi2IO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 392 cm-1(0.27), 442 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26384", "output": "3.93 3.93 9.63\n90 90 90\nHo 0.000 0.000 0.000\nBi 0.500 0.500 0.257\nBi 0.500 0.500 0.743\nI 0.000 0.000 0.500\nO 0.000 0.500 0.141\nO 0.500 0.000 0.859\nO 0.000 0.500 0.859\nO 0.500 0.000 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnPO4F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.18), 312 cm-1(0.28), 372 cm-1(0.25), 543 cm-1(0.16), 965 cm-1(1.0), 1005 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12701", "output": "5.35 5.46 7.43\n106 108 95\nLi 0.136 0.535 0.098\nLi 0.523 0.192 0.862\nLi 0.502 0.905 0.477\nLi 0.748 0.429 0.667\nMn 0.001 0.997 0.017\nMn 0.008 0.000 0.501\nP 0.659 0.365 0.260\nP 0.346 0.651 0.782\nO 0.369 0.275 0.093\nO 0.699 0.651 0.399\nO 0.624 0.763 0.953\nO 0.856 0.337 0.144\nO 0.706 0.195 0.398\nO 0.345 0.364 0.660\nO 0.307 0.832 0.651\nO 0.108 0.647 0.860\nF 0.820 0.119 0.747\nF 0.172 0.876 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Se4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.08), 161 cm-1(0.95), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22645", "output": "5.85 5.85 7.25\n113 113 90\nCd 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nSe 0.335 0.335 0.229\nSe 0.665 0.106 0.771\nSe 0.894 0.894 0.229\nSe 0.106 0.665 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaPO4.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.14), 573 cm-1(0.09), 633 cm-1(0.08), 985 cm-1(0.72), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9580", "output": "4.91 4.91 11.16\n90 90 119\nGa 0.547 0.547 0.000\nGa -0.000 0.453 0.667\nGa 0.453 -0.000 0.333\nP 0.548 0.548 0.500\nP -0.000 0.452 0.167\nP 0.452 -0.000 0.833\nO 0.082 0.675 0.275\nO 0.918 0.593 0.058\nO 0.675 0.082 0.725\nO 0.407 0.325 0.391\nO 0.405 0.277 0.870\nO 0.128 0.723 0.797\nO 0.872 0.595 0.537\nO 0.593 0.918 0.942\nO 0.595 0.872 0.463\nO 0.277 0.405 0.130\nO 0.723 0.128 0.203\nO 0.325 0.407 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiBr2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.35), 281 cm-1(1.0), 302 cm-1(0.83), 332 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3975", "output": "4.33 7.54 7.86\n90 106 90\nRb 0.627 0.750 0.255\nRb 0.373 0.250 0.745\nLi 0.892 0.750 0.785\nLi 0.108 0.250 0.215\nBr 0.304 0.750 0.609\nBr 0.696 0.250 0.391\nBr 0.000 0.000 0.000\nBr 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Tl3Cu3S8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.15), 231 cm-1(0.11), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34432", "output": "5.57 7.27 10.10\n95 106 90\nTa 0.137 0.809 0.737\nTa 0.400 0.191 0.263\nTl 0.687 0.706 0.358\nTl 0.329 0.294 0.642\nTl 0.014 0.500 0.000\nCu 0.266 0.000 1.000\nCu 0.642 0.819 0.747\nCu 0.895 0.181 0.253\nS 0.738 0.130 0.439\nS 0.940 0.065 0.809\nS 0.299 0.870 0.561\nS 0.849 0.567 0.668\nS 0.131 0.935 0.191\nS 0.541 0.259 0.077\nS 0.464 0.741 0.923\nS 0.182 0.433 0.332"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPAuSe3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.28), 261 cm-1(0.41), 382 cm-1(0.47), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42082", "output": "7.08 7.08 8.18\n111 111 61\nK 0.302 0.302 0.253\nK 0.698 0.698 0.747\nP 0.977 0.977 0.350\nP 0.023 0.023 0.650\nAu 0.739 0.261 0.000\nAu 0.261 0.739 -0.000\nSe 0.782 0.782 0.195\nSe 0.825 0.332 0.329\nSe 0.332 0.825 0.329\nSe 0.668 0.175 0.671\nSe 0.175 0.668 0.671\nSe 0.218 0.218 0.805"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCN2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.16), 171 cm-1(0.08), 1940 cm-1(0.42), 1970 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29759", "output": "3.84 5.59 11.93\n90 90 90\nPb 0.471 0.391 0.637\nPb 0.971 0.109 0.137\nPb 0.971 0.609 0.363\nPb 0.471 0.891 0.863\nC 0.971 0.383 0.897\nC 0.471 0.617 0.103\nC 0.971 0.883 0.603\nC 0.471 0.117 0.397\nN 0.471 0.821 0.061\nN 0.971 0.679 0.561\nN 0.471 0.922 0.351\nN 0.971 0.578 0.851\nN 0.471 0.422 0.149\nN 0.471 0.321 0.439\nN 0.971 0.179 0.939\nN 0.971 0.078 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa2O2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.18), 151 cm-1(1.0), 181 cm-1(0.62), 231 cm-1(0.42), 261 cm-1(0.71), 302 cm-1(0.92), 392 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50131", "output": "3.79 7.48 6.24\n90 90 104\nBa 0.197 0.395 0.031\nBa 0.803 0.605 0.531\nNa 0.038 0.077 0.681\nNa 0.418 0.836 0.869\nNa 0.962 0.923 0.181\nNa 0.582 0.164 0.369\nO 0.170 0.340 0.448\nO 0.434 0.868 0.486\nO 0.566 0.132 0.986\nO 0.830 0.660 0.948"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 1005 cm-1(0.57), 1035 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79204", "output": "2.55 2.55 4.23\n90 90 120\nB 0.333 0.667 0.500\nB 0.667 0.333 1.000\nN 0.333 0.667 0.125\nN 0.667 0.333 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DySbPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.66), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7829", "output": "4.67 4.67 4.67\n59 59 60\nDy 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: BaHgS2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 342 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24650", "output": "4.25 7.40 14.51\n90 90 90\nBa 0.000 0.006 0.898\nBa 0.000 0.681 0.609\nBa 0.000 0.506 0.102\nBa 0.000 0.181 0.391\nHg 0.500 0.663 0.353\nHg 0.500 0.163 0.647\nHg 0.500 0.004 0.143\nHg 0.500 0.504 0.857\nS 0.500 0.390 0.530\nS 0.500 0.890 0.470\nS 0.000 0.887 0.225\nS 0.000 0.387 0.775\nS 0.500 0.395 0.262\nS 0.500 0.731 0.984\nS 0.500 0.231 0.016\nS 0.500 0.895 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NiO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.41), 221 cm-1(0.25), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3372", "output": "4.15 4.15 7.19\n106 106 90\nRb 0.348 0.348 0.697\nRb 0.652 0.652 0.303\nNi 0.000 0.000 0.000\nO 0.870 0.870 0.740\nO 0.130 0.130 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSBr.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.32), 201 cm-1(0.81), 241 cm-1(0.55), 271 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5254", "output": "4.09 8.27 9.88\n90 90 90\nBi 0.750 0.361 0.632\nBi 0.250 0.639 0.368\nBi 0.750 0.861 0.868\nBi 0.250 0.139 0.132\nS 0.250 0.333 0.447\nS 0.750 0.167 0.947\nS 0.250 0.833 0.053\nS 0.750 0.667 0.553\nBr 0.750 0.489 0.174\nBr 0.250 0.011 0.674\nBr 0.750 0.989 0.326\nBr 0.250 0.511 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4HgAs2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 121 cm-1(1.0), 221 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4077", "output": "9.90 9.90 9.90\n33 33 33\nK 0.208 0.208 0.208\nK 0.792 0.792 0.792\nK 0.388 0.388 0.388\nK 0.612 0.612 0.612\nHg 0.000 0.000 0.000\nAs 0.910 0.910 0.910\nAs 0.090 0.090 0.090"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 593 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7692", "output": "3.01 3.01 11.55\n90 90 120\nGa 0.000 0.000 0.000\nGa 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nO 0.667 0.333 0.588\nO 0.333 0.667 0.088\nO 0.667 0.333 0.912\nO 0.333 0.667 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBrO.\nThe space group number is: 59.\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-4167", "output": "3.43 3.79 8.35\n90 90 90\nV 0.500 0.500 0.894\nV 0.000 0.000 0.106\nBr 0.000 0.500 0.674\nBr 0.500 0.000 0.326\nO 0.500 0.000 0.957\nO 0.000 0.500 0.043"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiO2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.28), 151 cm-1(1.0), 291 cm-1(0.9), 342 cm-1(0.58), 382 cm-1(0.63), 503 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10637", "output": "5.56 7.78 7.78\n60 45 45\nBi 0.545 0.152 0.152\nBi 0.590 0.135 0.637\nBi 0.590 0.637 0.135\nBi 0.590 0.637 0.637\nO 0.305 0.408 0.408\nO 0.305 0.408 0.879\nO 0.305 0.879 0.408\nO 0.895 0.368 0.368\nO 0.519 0.827 0.827\nO 0.829 0.341 0.915\nO 0.829 0.915 0.341\nO 0.829 0.915 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4Mg3H14.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.05), 482 cm-1(0.12), 593 cm-1(1.0), 764 cm-1(0.19), 814 cm-1(0.26), 884 cm-1(0.28), 1015 cm-1(0.14), 1055 cm-1(0.09), 1186 cm-1(0.16), 1508 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51734", "output": "6.16 6.16 6.77\n90 90 120\nYb 0.000 0.000 0.731\nYb 0.000 0.000 0.269\nYb 0.333 0.667 0.500\nYb 0.667 0.333 0.500\nMg 0.000 0.437 0.000\nMg 0.563 0.563 0.000\nMg 0.437 0.000 0.000\nH 0.770 0.000 0.000\nH 0.230 0.230 0.000\nH 0.000 0.770 0.000\nH 0.735 0.000 0.500\nH 0.265 0.265 0.500\nH 0.000 0.735 0.500\nH 1.000 0.387 0.279\nH 0.613 0.613 0.279\nH 0.333 0.667 0.000\nH 0.387 1.000 0.721\nH 0.613 0.613 0.721\nH 1.000 0.387 0.721\nH 0.387 1.000 0.279\nH 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYSi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 211 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39496", "output": "4.84 4.84 4.84\n60 60 60\nNa 0.000 0.000 0.000\nY 0.250 0.250 0.250\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTe2.\nThe space group number is: 164.\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-219", "output": "3.98 3.98 6.77\n90 90 120\nHf 0.000 0.000 0.000\nTe 0.333 0.667 0.260\nTe 0.667 0.333 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO2.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.46), 201 cm-1(0.26), 281 cm-1(0.8), 523 cm-1(1.0), 583 cm-1(0.84), 704 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9137", "output": "4.87 4.87 7.56\n90 90 90\nTe 0.020 0.020 0.000\nTe 0.480 0.520 0.750\nTe 0.520 0.480 0.250\nTe 0.980 0.980 0.500\nO 0.251 0.140 0.191\nO 0.360 0.751 0.941\nO 0.640 0.249 0.441\nO 0.751 0.360 0.059\nO 0.249 0.640 0.559\nO 0.749 0.860 0.691\nO 0.140 0.251 0.809\nO 0.860 0.749 0.309"}, {"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: 60 cm-1(0.14), 412 cm-1(1.0), 593 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38031", "output": "3.56 3.56 7.69\n90 90 90\nSc 0.500 0.000 0.139\nSc 0.000 0.500 0.861\nCl 0.500 0.000 0.670\nCl 0.000 0.500 0.330\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: AlP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1327", "output": "3.90 3.90 3.90\n60 60 60\nAl 0.000 0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3NbS4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50094", "output": "5.97 5.97 5.97\n90 90 90\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nLi 0.500 0.000 0.000\nNb 0.000 0.000 0.000\nS 0.222 0.222 0.222\nS 0.222 0.778 0.778\nS 0.778 0.222 0.778\nS 0.778 0.778 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3W2Se.\nThe space group number is: 156.\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-28858", "output": "3.50 3.50 39.57\n90 90 120\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.516\nTe 0.333 0.667 0.611\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 0.323\nSe 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi3H8N4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 281 cm-1(0.09), 382 cm-1(1.0), 472 cm-1(0.23), 563 cm-1(0.1), 1487 cm-1(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26829", "output": "4.99 4.99 6.74\n111 111 90\nNa 0.250 0.750 0.500\nLi 0.000 0.000 0.000\nLi 0.012 0.512 0.024\nLi 0.488 0.988 0.976\nH 0.539 0.436 0.224\nH 0.212 0.461 0.776\nH 0.564 0.315 0.776\nH 0.685 0.788 0.224\nH 0.413 0.263 0.339\nH 0.924 0.587 0.661\nH 0.737 0.074 0.661\nH 0.926 0.076 0.339\nN 0.346 0.334 0.205\nN 0.129 0.654 0.795\nN 0.666 0.141 0.795\nN 0.859 0.871 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.92), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28683", "output": "3.22 3.22 33.23\n90 90 120\nMo 0.333 0.667 0.093\nW 0.333 0.667 0.468\nW 0.667 0.333 0.280\nW 0.667 0.333 0.663\nSe 0.333 0.667 0.714\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.327\nS 0.667 0.333 0.046\nS 0.667 0.333 0.421\nS 0.667 0.333 0.139\nS 0.667 0.333 0.515\nS 0.333 0.667 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2CoO3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.65), 392 cm-1(0.56), 492 cm-1(0.18), 533 cm-1(0.87), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47535", "output": "6.27 6.27 5.37\n90 90 108\nRb 0.183 0.505 0.740\nRb 0.495 0.817 0.240\nRb 0.505 0.183 0.740\nRb 0.817 0.495 0.240\nCo 0.072 0.072 0.240\nCo 0.928 0.928 0.740\nO 0.119 0.880 0.990\nO 0.120 0.881 0.490\nO 0.320 0.320 0.240\nO 0.680 0.680 0.740\nO 0.880 0.119 0.990\nO 0.881 0.120 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGaO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.46), 322 cm-1(0.22), 452 cm-1(0.53), 472 cm-1(0.56), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9401", "output": "5.34 5.57 7.24\n90 90 90\nNa 0.014 0.068 0.622\nNa 0.514 0.432 0.122\nNa 0.514 0.932 0.378\nNa 0.014 0.568 0.878\nGa -0.000 0.064 0.126\nGa 0.500 0.936 0.874\nGa 0.500 0.436 0.626\nGa -0.000 0.564 0.374\nO 0.153 0.459 0.590\nO 0.653 0.541 0.410\nO 0.653 0.041 0.090\nO 0.153 0.959 0.910\nO 0.082 0.889 0.338\nO 0.082 0.389 0.162\nO 0.582 0.611 0.838\nO 0.582 0.111 0.662"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaF2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.29), 201 cm-1(0.9), 241 cm-1(1.0), 322 cm-1(0.3), 362 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58251", "output": "3.58 5.96 7.02\n90 90 90\nCa 0.250 0.749 0.611\nCa 0.750 0.251 0.389\nCa 0.250 0.249 0.889\nCa 0.750 0.751 0.111\nF 0.250 0.979 0.335\nF 0.750 0.021 0.665\nF 0.250 0.479 0.165\nF 0.750 0.521 0.835\nF 0.750 0.143 0.074\nF 0.250 0.857 0.926\nF 0.750 0.643 0.426\nF 0.250 0.357 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 116.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.27), 382 cm-1(0.35), 482 cm-1(0.11), 704 cm-1(0.16), 744 cm-1(0.35), 925 cm-1(0.59), 955 cm-1(1.0), 1035 cm-1(0.89), 1085 cm-1(0.21), 1176 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57138", "output": "6.61 6.61 8.15\n90 90 90\nSi 0.240 0.463 0.403\nSi 0.240 0.537 0.903\nSi 0.463 0.760 0.597\nSi 0.537 0.240 0.597\nSi 0.537 0.760 0.097\nSi 0.760 0.463 0.903\nSi 0.463 0.240 0.097\nSi 0.760 0.537 0.403\nO 0.334 0.693 0.432\nO 0.000 0.500 0.382\nO 0.500 0.000 0.118\nO 0.670 0.330 0.750\nO 0.330 0.330 0.250\nO 0.334 0.307 0.932\nO 0.307 0.334 0.568\nO 0.000 0.500 0.882\nO 0.670 0.670 0.250\nO 0.666 0.693 0.932\nO 0.693 0.334 0.068\nO 0.307 0.666 0.068\nO 0.693 0.666 0.568\nO 0.330 0.670 0.750\nO 0.666 0.307 0.432\nO 0.500 0.000 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlN.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 663 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4849", "output": "3.31 3.31 4.19\n90 90 119\nAl 0.667 0.333 0.250\nAl 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: K2Mg2O3.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.13), 201 cm-1(0.23), 312 cm-1(0.35), 352 cm-1(0.69), 432 cm-1(1.0), 482 cm-1(0.39), 523 cm-1(0.38), 613 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46065", "output": "6.44 6.44 10.31\n90 90 90\nK 0.932 0.736 0.360\nK 0.264 0.068 0.140\nK 0.236 0.568 0.610\nK 0.568 0.236 0.390\nK 0.432 0.764 0.890\nK 0.764 0.432 0.110\nK 0.736 0.932 0.640\nK 0.068 0.264 0.860\nMg 0.072 0.222 0.383\nMg 0.778 0.928 0.117\nMg 0.428 0.722 0.367\nMg 0.722 0.428 0.633\nMg 0.278 0.572 0.133\nMg 0.222 0.072 0.617\nMg 0.928 0.778 0.883\nMg 0.572 0.278 0.867\nO 0.619 0.619 0.500\nO 0.970 0.263 0.566\nO 0.381 0.381 0.000\nO 0.237 0.470 0.316\nO 0.263 0.970 0.434\nO 0.119 0.881 0.750\nO 0.530 0.763 0.184\nO 0.470 0.237 0.684\nO 0.881 0.119 0.250\nO 0.737 0.030 0.934\nO 0.763 0.530 0.816\nO 0.030 0.737 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PHF4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.07), 482 cm-1(0.27), 734 cm-1(1.0), 814 cm-1(0.25), 925 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25550", "output": "4.49 7.89 9.38\n90 118 90\nP 0.682 0.285 0.675\nP 0.318 0.785 0.825\nP 0.318 0.715 0.325\nP 0.682 0.215 0.175\nH 0.839 0.390 0.611\nH 0.161 0.890 0.889\nH 0.161 0.610 0.389\nH 0.839 0.110 0.111\nF 0.565 0.860 0.425\nF 0.435 0.360 0.075\nF 0.735 0.301 0.852\nF 0.265 0.801 0.648\nF 0.265 0.699 0.148\nF 0.735 0.199 0.352\nF 0.365 0.419 0.614\nF 0.003 0.154 0.737\nF 0.635 0.581 0.386\nF 0.365 0.081 0.114\nF 0.565 0.640 0.925\nF -0.003 0.654 0.763\nF -0.003 0.846 0.263\nF 0.003 0.346 0.237\nF 0.635 0.919 0.886\nF 0.435 0.140 0.575"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPbO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.15), 171 cm-1(0.23), 302 cm-1(1.0), 392 cm-1(0.21), 472 cm-1(0.89), 784 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8633", "output": "3.80 3.80 4.74\n90 90 90\nV 0.500 0.500 0.567\nPb 0.000 0.000 0.010\nO 0.000 0.500 0.687\nO 0.500 0.000 0.687\nO 0.500 0.500 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLuS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1612", "output": "6.96 6.96 6.96\n32 32 32\nNa 0.500 0.500 0.500\nLu 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: Ag2H2IOF.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.21), 151 cm-1(0.21), 191 cm-1(0.18), 261 cm-1(0.23), 332 cm-1(0.31), 814 cm-1(0.24), 925 cm-1(1.0), 1598 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30064", "output": "4.71 7.88 6.15\n90 97 90\nAg 0.898 0.466 0.698\nAg 0.102 -0.034 0.302\nAg 0.999 0.097 0.716\nAg 0.001 0.597 0.284\nH 0.280 0.730 0.957\nH 0.720 0.230 0.043\nH 0.414 0.538 -0.003\nH 0.586 0.038 0.003\nI 0.664 0.797 0.522\nI 0.336 0.297 0.478\nO 0.231 0.607 -0.025\nO 0.769 0.107 0.025\nF 0.316 0.928 -0.028\nF 0.684 0.428 0.028"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2CN4.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.13), 492 cm-1(0.3), 603 cm-1(0.08), 724 cm-1(0.71), 864 cm-1(1.0), 884 cm-1(0.9), 965 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13087", "output": "4.88 5.49 7.44\n90 109 90\nSi 0.232 0.596 0.596\nSi 0.636 0.404 0.404\nSi 0.732 0.904 0.596\nSi 0.136 0.096 0.404\nC 0.486 0.500 -0.000\nC 0.986 0.000 -0.000\nN 0.406 0.524 0.829\nN 0.577 0.476 0.171\nN 0.361 0.875 0.546\nN 0.815 0.125 0.454\nN 0.861 0.625 0.546\nN 0.315 0.375 0.454\nN 0.077 0.024 0.171\nN 0.906 0.976 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScOF.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.31), 332 cm-1(0.71), 482 cm-1(1.0), 603 cm-1(0.31), 643 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13963", "output": "5.31 4.92 5.76\n90 91 90\nSc 0.218 0.489 0.327\nSc 0.782 0.989 0.173\nSc 0.782 0.511 0.673\nSc 0.218 0.011 0.827\nO 0.920 0.726 0.401\nO 0.920 0.774 0.901\nO 0.080 0.274 0.599\nO 0.080 0.226 0.099\nF 0.574 0.226 0.884\nF 0.574 0.274 0.384\nF 0.426 0.774 0.116\nF 0.426 0.726 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.5), 201 cm-1(0.1), 513 cm-1(1.0), 643 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2196", "output": "4.13 4.13 4.89\n114 114 90\nSn 0.000 0.000 0.000\nF 0.756 0.756 0.511\nF -0.000 0.500 0.000\nF 0.500 -0.000 0.000\nF 0.244 0.244 0.489"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSeI.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 80 cm-1(0.31), 131 cm-1(0.42), 161 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5200", "output": "4.26 8.82 10.74\n90 90 90\nBi 0.750 0.128 0.129\nBi 0.250 0.872 0.871\nBi 0.750 0.628 0.371\nBi 0.250 0.372 0.629\nSe 0.250 0.170 0.950\nSe 0.750 0.330 0.450\nSe 0.250 0.670 0.550\nSe 0.750 0.830 0.050\nI 0.250 0.485 0.173\nI 0.750 0.015 0.673\nI 0.250 0.985 0.327\nI 0.750 0.515 0.827"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCeO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.47), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8093", "output": "4.46 4.46 4.46\n90 90 90\nBa 0.500 0.500 0.500\nCe 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBr.\nThe space group number is: 166.\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-5413", "output": "10.03 10.03 10.03\n21 21 21\nTb 0.881 0.881 0.881\nTb 0.119 0.119 0.119\nBr 0.613 0.613 0.613\nBr 0.387 0.387 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTe3.\nThe space group number is: 63.\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-29595", "output": "4.02 4.58 14.04\n90 98 90\nEr 0.949 0.250 0.898\nEr 0.051 0.750 0.102\nTe 0.687 0.250 0.375\nTe 0.553 0.250 0.105\nTe 0.836 0.250 0.672\nTe 0.447 0.750 0.895\nTe 0.164 0.750 0.328\nTe 0.313 0.750 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2PdI8.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.09), 161 cm-1(0.12), 211 cm-1(1.0), 241 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5815", "output": "7.58 8.04 8.04\n62 86 86\nGa 0.658 0.211 0.211\nGa 0.342 0.789 0.789\nPd 0.000 0.000 0.000\nI 0.145 0.656 0.109\nI 0.855 0.891 0.344\nI 0.345 0.158 0.158\nI 0.655 0.842 0.842\nI 0.145 0.109 0.656\nI 0.855 0.344 0.891\nI 0.682 0.393 0.393\nI 0.318 0.607 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2CuClO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.26), 141 cm-1(0.23), 312 cm-1(1.0), 613 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26389", "output": "9.83 9.83 9.83\n25 25 25\nBa 0.745 0.745 0.745\nBa 0.255 0.255 0.255\nCu 0.500 0.500 0.500\nCl 0.000 0.000 0.000\nO 0.564 0.564 0.564\nO 0.436 0.436 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.1), 382 cm-1(0.15), 503 cm-1(0.26), 553 cm-1(0.54), 704 cm-1(0.8), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7813", "output": "4.61 4.61 5.20\n116 116 89\nMg 0.250 0.750 0.500\nMg 0.000 0.000 0.000\nSi 0.500 0.500 -0.000\nSi 0.750 0.250 0.500\nN 0.814 0.875 0.250\nN 0.625 0.186 0.750\nN 0.436 0.375 0.250\nN 0.125 0.564 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VN.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0), 593 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35688", "output": "2.75 2.75 2.65\n90 90 120\nV 0.000 0.000 0.000\nN 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSb.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 141 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10124", "output": "7.25 7.30 12.84\n90 90 90\nRb 0.325 0.341 0.714\nRb 0.825 0.159 0.286\nRb 0.675 0.841 0.786\nRb 0.175 0.659 0.214\nRb 0.591 0.600 0.418\nRb 0.091 0.900 0.582\nRb 0.409 0.100 0.082\nRb 0.909 0.400 0.918\nSb 0.090 0.449 0.466\nSb 0.590 0.051 0.534\nSb 0.910 0.949 0.034\nSb 0.410 0.551 0.966\nSb 0.824 0.333 0.623\nSb 0.324 0.167 0.377\nSb 0.176 0.833 0.877\nSb 0.676 0.667 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrCl3.\nThe space group number is: 176.\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-3633", "output": "7.43 7.43 4.32\n90 90 120\nPr 0.667 0.333 0.750\nPr 0.333 0.667 0.250\nCl 0.300 0.915 0.750\nCl 0.385 0.300 0.250\nCl 0.700 0.085 0.250\nCl 0.615 0.700 0.750\nCl 0.085 0.385 0.750\nCl 0.915 0.615 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2S.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.14), 251 cm-1(1.0), 281 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8756", "output": "4.23 4.23 8.80\n107 107 111\nAg 0.042 0.583 0.313\nAg 0.542 0.083 0.813\nAg 0.407 0.718 0.062\nAg 0.677 0.448 0.562\nS 0.067 0.058 0.563\nS 0.016 0.109 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3BWO9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.29), 211 cm-1(0.24), 261 cm-1(0.27), 312 cm-1(0.3), 392 cm-1(1.0), 482 cm-1(0.19), 563 cm-1(0.28), 643 cm-1(0.15), 693 cm-1(0.72), 814 cm-1(0.13), 1296 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51899", "output": "8.49 8.49 5.36\n90 90 120\nDy 0.642 0.916 0.700\nDy 0.358 0.084 0.200\nDy 0.916 0.275 0.200\nDy 0.084 0.725 0.700\nDy 0.725 0.642 0.200\nDy 0.275 0.358 0.700\nB 0.000 0.000 0.866\nB 0.000 0.000 0.366\nW 0.333 0.667 0.244\nW 0.667 0.333 0.744\nO 0.945 0.127 0.856\nO 0.486 0.618 0.479\nO 0.382 0.868 0.479\nO 0.868 0.486 0.979\nO 0.514 0.382 0.979\nO 0.818 0.945 0.356\nO 0.803 0.536 0.534\nO 0.055 0.873 0.356\nO 0.127 0.182 0.356\nO 0.618 0.132 0.979\nO 0.536 0.733 0.034\nO 0.873 0.818 0.856\nO 0.182 0.055 0.856\nO 0.197 0.464 0.034\nO 0.733 0.197 0.534\nO 0.267 0.803 0.034\nO 0.464 0.267 0.534\nO 0.132 0.514 0.479"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCrBO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.1), 352 cm-1(0.1), 452 cm-1(0.26), 593 cm-1(0.23), 693 cm-1(0.06), 1166 cm-1(1.0), 1206 cm-1(0.38), 1236 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46195", "output": "8.09 3.11 8.09\n90 120 90\nLi 0.021 0.500 0.730\nLi 0.270 0.500 0.292\nLi 0.708 0.500 0.979\nCr 0.625 0.000 0.603\nCr 0.978 0.000 0.375\nCr 0.397 0.000 0.022\nB 0.000 0.000 0.000\nB 0.333 0.500 0.667\nB 0.667 0.500 0.333\nO 0.445 0.500 0.581\nO 0.747 0.500 0.532\nO 0.468 0.500 0.215\nO 0.785 0.500 0.253\nO 0.087 0.000 0.889\nO 0.419 0.500 0.863\nO 0.802 0.000 0.913\nO 0.137 0.500 0.555\nO 0.111 0.000 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHSe.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.12), 764 cm-1(0.19), 1075 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2050", "output": "3.84 3.84 3.91\n90 90 119\nY 0.667 0.333 0.000\nH 0.000 0.000 0.000\nSe 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.23), 452 cm-1(0.75), 533 cm-1(0.64), 593 cm-1(1.0), 623 cm-1(0.48), 724 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29798", "output": "3.70 12.37 2.89\n90 90 90\nAl 0.751 0.568 0.271\nAl 0.749 0.068 0.271\nAl 0.249 0.432 0.771\nAl 0.251 0.932 0.771\nH 0.569 0.224 0.771\nH 0.931 0.724 0.771\nH 0.431 0.776 0.271\nH 0.069 0.276 0.271\nO 0.751 0.960 0.771\nO 0.749 0.460 0.771\nO 0.249 0.040 0.271\nO 0.251 0.540 0.271\nO 0.758 0.169 0.771\nO 0.742 0.669 0.771\nO 0.242 0.831 0.271\nO 0.258 0.331 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28764", "output": "3.22 3.22 34.04\n90 90 119\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.468\nMo 0.667 0.333 0.279\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.325\nS 0.333 0.667 0.704\nS 0.667 0.333 0.051\nS 0.667 0.333 0.143\nS 0.333 0.667 0.233\nS 0.333 0.667 0.612"}, {"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: 40 cm-1(0.17), 241 cm-1(0.49), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28647", "output": "3.23 3.22 34.07\n90 89 120\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.472\nW 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.232\nS 0.333 0.667 0.701\nS 0.667 0.333 0.048\nS 0.667 0.333 0.426\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 332 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50348", "output": "3.52 5.91 3.52\n107 60 107\nNa 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nO 0.761 0.282 0.761\nO 0.239 0.718 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.15), 191 cm-1(0.37), 291 cm-1(0.1), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21101", "output": "6.14 6.26 8.74\n90 90 90\nK 0.489 0.043 0.250\nK 0.989 0.457 0.750\nK 0.011 0.543 0.250\nK 0.511 0.957 0.750\nCa 0.000 0.000 0.000\nCa 0.500 0.500 0.000\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.500\nF 0.415 0.528 0.750\nF 0.915 0.972 0.250\nF 0.206 0.292 0.045\nF 0.706 0.208 0.955\nF 0.294 0.792 0.455\nF 0.706 0.208 0.545\nF 0.794 0.708 0.955\nF 0.294 0.792 0.045\nF 0.585 0.472 0.250\nF 0.206 0.292 0.455\nF 0.794 0.708 0.545\nF 0.085 0.028 0.750"}, {"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(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28674", "output": "3.22 3.22 34.13\n90 90 120\nMo 0.333 0.667 0.096\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.280\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.419\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.326\nS 0.333 0.667 0.703\nS 0.667 0.333 0.050\nS 0.667 0.333 0.142\nS 0.333 0.667 0.234\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiGeN2O.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.08), 342 cm-1(0.13), 432 cm-1(0.24), 482 cm-1(0.13), 754 cm-1(0.69), 794 cm-1(1.0), 894 cm-1(0.69), 915 cm-1(0.58), 1015 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35205", "output": "5.03 5.38 5.38\n63 89 90\nSi 0.409 0.013 0.333\nSi 0.409 0.667 0.987\nGe 0.914 0.326 0.029\nGe 0.914 0.971 0.674\nN 0.748 0.660 0.943\nN 0.748 0.057 0.340\nN 0.269 0.335 0.115\nN 0.269 0.885 0.665\nO 0.857 0.268 0.732\nO 0.331 0.800 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHF2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.19), 412 cm-1(0.1), 1106 cm-1(0.28), 1628 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51363", "output": "12.35 4.57 6.36\n155 166 20\nLi 0.000 0.000 0.000\nH -0.000 0.500 -0.000\nF 0.779 0.189 -0.000\nF 0.221 0.811 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe4S2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.09), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28503", "output": "3.28 3.28 27.25\n90 90 120\nMo 0.333 0.667 0.112\nMo 0.333 0.667 0.582\nW 0.667 0.333 0.347\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.520\nSe 0.667 0.333 0.174\nSe 0.667 0.333 0.644\nS 0.333 0.667 0.404\nS 0.333 0.667 0.290"}, {"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-27401", "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: LiMn2OF3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.52), 231 cm-1(0.23), 312 cm-1(1.0), 352 cm-1(0.34), 402 cm-1(0.33), 452 cm-1(0.64), 533 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48822", "output": "6.24 6.25 6.25\n59 90 119\nLi 0.502 0.003 0.502\nLi 0.858 0.716 0.858\nMn 0.503 0.006 0.990\nMn 0.145 0.290 0.145\nMn 0.503 0.493 0.503\nMn 0.990 0.493 0.503\nO 0.729 0.459 0.729\nO 0.274 0.547 0.274\nF 0.737 0.474 0.251\nF 0.737 0.988 0.737\nF 0.251 0.988 0.737\nF 0.742 0.007 0.265\nF 0.265 0.007 0.265\nF 0.265 0.530 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IOF3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 261 cm-1(0.14), 342 cm-1(0.08), 452 cm-1(1.0), 513 cm-1(0.68), 543 cm-1(0.19), 583 cm-1(0.15), 704 cm-1(0.51), 794 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24305", "output": "5.12 5.43 11.05\n90 90 90\nI 0.664 0.433 0.908\nI 0.164 0.067 0.092\nI 0.336 0.933 0.592\nI 0.836 0.567 0.408\nO 0.819 0.159 0.966\nO 0.681 0.841 0.466\nO 0.181 0.659 0.534\nO 0.319 0.341 0.034\nF 0.043 0.011 0.692\nF 0.532 0.222 0.775\nF 0.330 0.870 -0.036\nF 0.457 -0.011 0.192\nF 0.968 0.778 0.275\nF 0.543 0.489 0.308\nF 0.032 0.278 0.225\nF 0.670 0.370 0.536\nF 0.170 0.130 0.464\nF 0.830 0.630 0.036\nF 0.468 0.722 0.725\nF 0.957 0.511 0.808"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuClO2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 372 cm-1(0.5), 1085 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12061", "output": "3.66 6.14 6.14\n111 90 90\nCu 0.500 0.272 0.272\nCu 0.000 0.728 0.728\nCl 0.750 0.636 0.364\nCl 0.250 0.364 0.636\nO 0.287 0.810 0.005\nO 0.713 0.005 0.810\nO 0.213 -0.005 0.190\nO 0.787 0.190 -0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiF.\nThe space group number is: 221.\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-36289", "output": "2.53 2.53 2.53\n90 90 90\nLi 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 342 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28520", "output": "3.24 3.24 19.23\n85 90 120\nMo 0.445 0.889 0.013\nW 0.223 0.447 0.677\nW 0.665 0.331 0.351\nSe 0.808 0.616 -0.076\nSe 0.748 0.496 0.102\nS 0.305 0.609 0.432\nS 0.584 0.168 0.595\nS 0.529 0.058 0.758\nS 0.359 0.719 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaP3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 181 cm-1(0.25), 382 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2649", "output": "4.80 7.04 7.04\n66 71 71\nBa 0.316 0.827 0.827\nBa 0.684 0.173 0.173\nP 0.015 0.593 0.593\nP 0.985 0.407 0.407\nP 0.711 0.649 0.182\nP 0.289 0.818 0.351\nP 0.289 0.351 0.818\nP 0.711 0.182 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 166.\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-308", "output": "4.80 4.80 4.80\n36 36 36\nTi 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"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(0.25), 281 cm-1(1.0), 352 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28649", "output": "3.29 3.29 34.98\n89 90 120\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.658\nW 0.667 0.333 0.279\nSe 0.333 0.667 0.328\nSe 0.333 0.667 0.706\nSe 0.667 0.333 0.421\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: DySBr.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.25), 181 cm-1(0.44), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4020", "output": "4.06 5.37 8.00\n90 90 90\nDy 0.000 0.000 0.142\nDy 0.500 0.500 0.858\nS 0.500 0.000 0.911\nS 0.000 0.500 0.089\nBr 0.000 0.500 0.615\nBr 0.500 0.000 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCN.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 884 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51854", "output": "3.68 3.68 3.68\n109 109 108\nH 0.750 0.750 0.000\nC 0.004 0.004 -0.000\nN 0.274 0.274 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.3), 181 cm-1(0.96), 231 cm-1(0.4), 432 cm-1(0.91), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40481", "output": "3.53 4.63 4.64\n87 84 83\nLi 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nF 0.944 0.289 0.291\nF 0.500 0.804 0.194\nF 0.500 0.196 0.806\nF 0.056 0.711 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3S2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 402 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28556", "output": "3.44 3.44 20.54\n85 94 120\nTe 0.360 0.640 0.427\nTe 0.751 0.249 0.601\nTe 0.812 0.188 0.783\nTe 0.299 0.701 0.245\nMo 0.222 0.778 0.013\nMo 0.448 0.551 0.692\nMo 0.663 0.337 0.336\nS 0.531 0.470 0.940\nS 0.580 0.421 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 251 cm-1(0.16), 302 cm-1(0.37), 342 cm-1(0.28), 462 cm-1(0.19), 482 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30626", "output": "5.16 5.16 6.12\n103 127 90\nSb -0.002 0.499 -0.001\nSb 0.498 -0.001 -0.001\nF 0.007 0.267 0.230\nF 0.535 0.278 0.767\nF 0.124 0.593 0.764\nF -0.018 0.139 0.755\nF 0.326 0.859 0.234\nF 0.460 0.403 0.230\nF 0.881 0.727 0.243\nF 0.672 0.731 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NpIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 332 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25690", "output": "3.99 3.99 9.19\n90 90 90\nNp 0.000 0.500 0.128\nNp 0.500 0.000 0.872\nI 0.000 0.500 0.671\nI 0.500 0.000 0.329\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: CrP2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.12), 342 cm-1(0.59), 382 cm-1(0.23), 593 cm-1(0.09), 854 cm-1(0.83), 945 cm-1(1.0), 975 cm-1(0.65), 1015 cm-1(0.45), 1055 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34176", "output": "5.05 5.05 4.48\n81 98 80\nCr 0.111 0.111 -0.000\nP 0.263 0.667 0.591\nP 0.667 0.263 0.409\nO 0.552 0.552 0.500\nO 0.149 0.428 0.732\nO 0.074 0.812 0.291\nO 0.332 0.859 0.814\nO 0.812 0.074 0.709\nO 0.859 0.332 0.186\nO 0.428 0.149 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgSe.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.35), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80202", "output": "13.71 5.60 5.60\n60 35 35\nK 0.750 0.000 0.000\nK 0.250 -0.000 -0.000\nHg 0.500 0.000 0.000\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGeCl3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 171 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33896", "output": "5.32 5.32 5.32\n92 92 87\nIn 0.933 0.931 0.056\nGe 0.492 0.490 0.496\nCl 0.029 0.521 0.465\nCl 0.523 0.521 0.959\nCl 0.523 0.027 0.465"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdIn2Te4.\nThe space group number is: 82.\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-3486", "output": "6.33 6.33 7.73\n114 114 89\nCd 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nTe 0.418 0.363 0.277\nTe 0.086 0.582 0.723\nTe 0.637 0.141 0.723\nTe 0.859 0.914 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.92), 251 cm-1(0.71), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7764", "output": "3.38 3.38 5.62\n90 90 119\nSc 0.667 0.333 0.248\nSc 0.333 0.667 0.752\nO 0.667 0.333 0.647\nO 0.333 0.667 0.353\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2Pb3O8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.28), 121 cm-1(0.25), 724 cm-1(0.78), 744 cm-1(1.0), 824 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12668", "output": "5.67 5.67 7.52\n67 67 66\nV 0.587 0.598 0.205\nV 0.402 0.413 0.795\nPb 0.169 0.270 0.388\nPb 0.730 0.831 0.612\nPb -0.003 0.003 -0.000\nO 0.673 0.777 0.960\nO 0.223 0.327 0.040\nO 0.753 0.654 0.330\nO 0.346 0.247 0.670\nO 0.660 0.255 0.240\nO 0.295 0.757 0.702\nO 0.243 0.705 0.298\nO 0.745 0.340 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 171 cm-1(1.0), 201 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37065", "output": "4.03 4.03 7.83\n75 75 59\nTb 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.733 0.733 0.800\nS 0.267 0.267 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CrPCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.44), 392 cm-1(0.29), 432 cm-1(0.32), 482 cm-1(0.27), 553 cm-1(0.21), 804 cm-1(0.12), 965 cm-1(1.0), 1085 cm-1(0.46), 1337 cm-1(0.33), 1397 cm-1(0.93), 1467 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46796", "output": "4.95 6.44 8.58\n90 97 90\nLi 0.831 0.109 0.929\nLi 0.263 0.531 0.689\nLi 0.777 0.768 0.620\nLi 0.223 0.268 0.380\nLi 0.737 0.031 0.311\nLi 0.169 0.609 0.071\nCr 0.262 0.987 0.739\nCr 0.738 0.487 0.261\nP 0.245 0.797 0.389\nP 0.755 0.297 0.611\nC 0.665 0.725 0.948\nC 0.335 0.225 0.052\nO 0.494 0.243 0.187\nO 0.133 0.594 0.300\nO 0.119 0.987 0.303\nO 0.838 0.287 0.441\nO 0.562 0.794 0.404\nO 0.438 0.294 0.596\nO 0.904 0.803 0.968\nO 0.881 0.487 0.697\nO 0.867 0.094 0.700\nO 0.506 0.743 0.813\nO 0.434 0.125 0.940\nO 0.566 0.625 0.060\nO 0.162 0.787 0.559\nO 0.096 0.303 0.032"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaO2.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.26), 181 cm-1(0.9), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36108", "output": "3.57 4.09 4.09\n121 90 90\nBa 0.000 0.000 0.000\nO 0.500 0.393 0.607\nO 0.500 0.607 0.393"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 362 cm-1(0.21), 392 cm-1(0.42), 442 cm-1(1.0), 492 cm-1(0.66), 613 cm-1(0.7), 784 cm-1(0.32), 864 cm-1(0.42), 905 cm-1(0.85), 1025 cm-1(0.16), 1116 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29401", "output": "5.01 5.10 5.36\n110 97 119\nAl 0.169 0.335 0.003\nAl 0.831 0.665 0.997\nH 0.562 0.876 0.792\nH 0.091 0.665 0.426\nH 0.438 0.124 0.208\nH 0.909 0.335 0.574\nH 0.671 0.792 0.426\nH 0.329 0.208 0.574\nO 0.240 0.120 0.212\nO 0.038 0.503 0.776\nO 0.962 0.497 0.224\nO 0.400 0.240 0.771\nO 0.760 0.880 0.788\nO 0.600 0.760 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPtF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.14), 312 cm-1(0.13), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2472", "output": "5.73 5.73 5.73\n52 52 52\nCd 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nF 0.100 0.444 0.722\nF 0.444 0.722 0.100\nF 0.278 0.900 0.556\nF 0.556 0.278 0.900\nF 0.900 0.556 0.278\nF 0.722 0.100 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YI3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 191 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12033", "output": "8.17 8.17 8.17\n54 54 54\nY 0.166 0.166 0.166\nY 0.834 0.834 0.834\nI 0.244 0.584 0.925\nI 0.075 0.756 0.416\nI 0.416 0.075 0.756\nI 0.756 0.416 0.075\nI 0.584 0.925 0.244\nI 0.925 0.244 0.584"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6MnS4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.72), 191 cm-1(1.0), 251 cm-1(0.29), 291 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21263", "output": "8.95 8.95 6.92\n90 90 120\nNa 0.532 0.063 0.367\nNa 0.063 0.532 0.867\nNa 0.937 0.468 0.367\nNa 0.532 0.468 0.367\nNa 0.854 0.146 0.037\nNa 0.708 0.854 0.537\nNa 0.468 0.937 0.867\nNa 0.854 0.708 0.037\nNa 0.292 0.146 0.037\nNa 0.146 0.854 0.537\nNa 0.468 0.532 0.867\nNa 0.146 0.292 0.537\nMn 0.667 0.333 0.751\nMn 0.333 0.667 0.251\nS 0.814 0.627 0.642\nS 0.186 0.373 0.142\nS 0.627 0.814 0.142\nS 0.333 0.667 0.598\nS 0.667 0.333 0.098\nS 0.186 0.814 0.142\nS 0.814 0.186 0.642\nS 0.373 0.186 0.642"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2H6Pt.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 1739 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22686", "output": "5.15 5.15 5.15\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nH 0.228 0.772 0.772\nH 0.228 0.228 0.772\nH 0.228 0.772 0.228\nH 0.772 0.228 0.228\nH 0.772 0.772 0.228\nH 0.772 0.228 0.772\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSCl7.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 181 cm-1(0.24), 251 cm-1(0.13), 422 cm-1(0.59), 462 cm-1(1.0), 482 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26735", "output": "6.58 6.26 12.21\n90 102 90\nAl 0.541 0.496 0.146\nAl 0.541 0.504 0.646\nS 0.883 0.085 0.306\nS 0.883 0.915 0.806\nCl 0.816 0.879 0.422\nCl 0.518 0.624 0.809\nCl 0.853 0.576 0.623\nCl 0.502 0.838 0.136\nCl 0.853 0.424 0.123\nCl 0.502 0.162 0.636\nCl 0.107 0.926 0.245\nCl 0.518 0.376 0.309\nCl 0.058 0.305 0.406\nCl 0.315 0.337 0.019\nCl 0.816 0.121 0.922\nCl 0.058 0.695 0.906\nCl 0.315 0.663 0.519\nCl 0.107 0.074 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCl3.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.58), 241 cm-1(0.47), 291 cm-1(0.87), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29722", "output": "5.79 5.79 16.78\n90 90 120\nFe 0.333 0.667 0.668\nFe 0.667 0.333 0.332\nFe 0.333 0.667 0.332\nFe 0.000 0.000 0.000\nFe 0.667 0.333 0.668\nFe 0.333 0.667 0.000\nCl 0.355 -0.000 0.592\nCl 0.000 0.645 0.408\nCl 0.000 0.355 0.592\nCl 0.645 -0.000 0.408\nCl 0.667 0.977 0.076\nCl 0.643 0.643 0.256\nCl 0.355 0.355 0.408\nCl 0.357 0.357 0.744\nCl -0.000 0.643 0.744\nCl 0.310 0.333 0.076\nCl 0.667 0.690 0.924\nCl 0.023 0.690 0.076\nCl 0.643 0.000 0.744\nCl 0.357 0.000 0.256\nCl -0.000 0.357 0.256\nCl 0.023 0.333 0.924\nCl 0.310 0.977 0.924\nCl 0.645 0.645 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNd2Te4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13355", "output": "8.27 8.27 8.27\n109 109 108\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nNd 0.125 0.750 0.875\nNd 0.250 0.625 0.375\nNd 0.375 0.250 0.625\nNd 0.750 0.875 0.125\nTe 0.002 0.857 0.503\nTe -0.001 0.354 0.497\nTe 0.498 0.001 0.855\nTe 0.143 0.146 0.145\nTe 0.357 0.502 0.003\nTe 0.646 0.643 0.645\nTe 0.501 0.998 0.355\nTe 0.854 0.499 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNdTe2.\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-1744", "output": "8.55 8.55 8.55\n31 31 31\nK 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nTe 0.260 0.260 0.260\nTe 0.740 0.740 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 402 cm-1(0.85), 472 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2259", "output": "6.70 6.70 6.70\n33 33 33\nY 0.742 0.742 0.742\nY 0.258 0.258 0.258\nO 0.621 0.621 0.621\nO 0.379 0.379 0.379\nF 0.130 0.130 0.130\nF 0.870 0.870 0.870"}, {"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(0.45), 231 cm-1(1.0), 261 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28996", "output": "3.41 3.41 36.59\n90 90 120\nTe 0.667 0.333 0.043\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.145\nTe 0.667 0.333 0.523\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.471\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.327\nSe 0.333 0.667 0.237\nS 0.333 0.667 0.697\nS 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2TeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.11), 332 cm-1(1.0), 412 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49938", "output": "3.84 3.84 7.11\n89 90 120\nTm 0.333 0.667 0.306\nTm 0.667 0.333 0.694\nTe 0.000 1.000 -0.000\nO 0.333 0.667 0.620\nO 0.667 0.333 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 422 cm-1(0.25), 734 cm-1(1.0), 1246 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79259", "output": "4.14 4.14 4.72\n90 90 120\nCa 0.000 0.000 0.002\nAl 0.667 0.333 0.545\nSi 0.333 0.667 0.431\nH 0.667 0.333 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HgO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 231 cm-1(0.57), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2475", "output": "3.90 3.90 7.56\n104 104 90\nK 0.670 0.670 0.340\nK 0.330 0.330 0.660\nHg 0.000 0.000 0.000\nO 0.858 0.858 0.716\nO 0.142 0.142 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4SbTe3O12.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 201 cm-1(0.45), 261 cm-1(0.49), 291 cm-1(0.64), 312 cm-1(0.68), 352 cm-1(0.37), 462 cm-1(0.55), 492 cm-1(0.55), 553 cm-1(1.0), 603 cm-1(0.22), 673 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43419", "output": "5.05 9.19 5.20\n90 95 90\nLi 0.000 0.317 0.000\nLi 0.500 0.143 0.000\nLi -0.000 0.674 0.500\nLi 0.500 0.844 0.500\nSb 0.000 0.896 0.000\nTe 0.500 0.595 0.000\nTe -0.000 0.086 0.500\nTe 0.500 0.398 0.500\nO 0.779 0.058 0.792\nO 0.284 0.556 0.651\nO 0.212 0.924 0.691\nO 0.210 0.225 0.701\nO 0.790 0.225 0.299\nO 0.285 0.437 0.147\nO 0.716 0.556 0.349\nO 0.221 0.058 0.208\nO 0.715 0.437 0.853\nO 0.234 0.753 0.192\nO 0.788 0.924 0.309\nO 0.766 0.753 0.808"}, {"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(0.66), 221 cm-1(1.0), 623 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22662", "output": "3.54 3.54 5.23\n77 77 61\nNa 0.000 0.000 0.000\nN 0.608 0.608 0.277\nN 0.392 0.392 0.723\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc4C3.\nThe space group number is: 220.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.35), 312 cm-1(1.0), 472 cm-1(0.93), 583 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11399", "output": "6.23 6.23 6.23\n109 109 109\nSc 0.399 0.500 -0.000\nSc 0.601 0.601 0.601\nSc 0.500 0.000 0.399\nSc -0.000 0.399 0.500\nSc 0.500 0.000 0.899\nSc -0.000 0.899 0.500\nSc 0.899 0.500 -0.000\nSc 0.101 0.101 0.101\nC 0.750 0.875 0.125\nC 0.625 0.375 0.250\nC 0.875 0.125 0.750\nC 0.125 0.750 0.875\nC 0.375 0.250 0.625\nC 0.250 0.625 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4W3Se2.\nThe space group number is: 156.\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-28573", "output": "3.48 3.48 30.38\n90 89 120\nTe 0.333 0.667 0.404\nTe 0.667 0.333 0.520\nTe 0.667 0.333 0.642\nTe 0.333 0.667 0.282\nW 0.333 0.667 0.118\nW 0.333 0.667 0.581\nW 0.667 0.333 0.343\nSe 0.667 0.333 0.064\nSe 0.667 0.333 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.42), 181 cm-1(0.39), 201 cm-1(0.28), 352 cm-1(0.39), 482 cm-1(1.0), 503 cm-1(0.88), 543 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50692", "output": "3.07 5.60 5.91\n90 105 90\nLi 0.105 0.750 0.210\nLi 0.895 0.250 0.790\nAg 0.368 0.750 0.736\nAg 0.632 0.250 0.264\nF 0.304 0.250 0.608\nF 0.696 0.750 0.392\nF 0.000 0.000 0.000\nF 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSnAu.\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-8092", "output": "4.72 4.72 4.72\n60 60 60\nEr 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: Te2Mo.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29102", "output": "3.57 3.57 28.50\n90 90 120\nTe 0.333 0.667 0.189\nTe 0.333 0.667 0.689\nTe 0.667 0.333 0.939\nTe 0.667 0.333 0.439\nTe 0.667 0.333 0.066\nTe 0.667 0.333 0.566\nTe 0.333 0.667 0.316\nTe 0.333 0.667 0.816\nMo 0.333 0.667 0.002\nMo 0.333 0.667 0.502\nMo 0.667 0.333 0.252\nMo 0.667 0.333 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2Se2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28886", "output": "3.35 3.35 35.01\n90 90 119\nTe 0.333 0.667 0.713\nTe 0.333 0.667 0.604\nW 0.333 0.667 0.095\nW 0.333 0.667 0.466\nW 0.667 0.333 0.284\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.143\nSe 0.333 0.667 0.236\nS 0.667 0.333 0.423\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWS4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29055", "output": "3.19 3.19 31.33\n90 90 120\nMo 0.333 0.666 0.475\nMo 0.667 0.334 0.276\nW 0.333 0.666 0.077\nW 0.667 0.334 0.675\nS 0.334 0.667 0.326\nS 0.334 0.667 0.725\nS 0.666 0.333 0.027\nS 0.666 0.333 0.425\nS 0.667 0.334 0.127\nS 0.666 0.333 0.525\nS 0.334 0.667 0.226\nS 0.333 0.666 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 412 cm-1(0.93), 503 cm-1(0.17), 754 cm-1(0.09), 975 cm-1(0.11), 1196 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29788", "output": "6.67 6.67 4.05\n90 90 28\nSc 0.676 0.676 0.249\nSc 0.324 0.324 0.749\nH 0.015 0.015 0.435\nH 0.985 0.985 0.935\nO 0.285 0.285 0.250\nO 0.715 0.715 0.750\nO 0.069 0.069 0.255\nO 0.931 0.931 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNdSe2.\nThe space group number is: 166.\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-1708", "output": "8.32 8.32 8.32\n30 30 30\nRb 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nSe 0.235 0.235 0.235\nSe 0.765 0.765 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YClO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 372 cm-1(1.0), 492 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29380", "output": "9.56 9.56 9.56\n22 22 22\nY 0.718 0.718 0.718\nY 0.282 0.282 0.282\nCl 0.887 0.887 0.887\nCl 0.113 0.113 0.113\nO 0.364 0.364 0.364\nO 0.636 0.636 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2SeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.37), 342 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28741", "output": "3.31 3.31 34.54\n90 90 120\nTe 0.333 0.667 0.716\nTe 0.333 0.667 0.605\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.465\nMo 0.667 0.333 0.281\nMo 0.667 0.333 0.660\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.232\nS 0.667 0.333 0.053\nS 0.667 0.333 0.421\nS 0.667 0.333 0.141\nS 0.667 0.333 0.509"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuO2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36237", "output": "3.41 3.41 3.41\n60 60 60\nRu 0.000 0.000 0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 161 cm-1(0.12), 352 cm-1(1.0), 482 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3861", "output": "3.99 3.99 6.72\n90 90 90\nSm 0.500 0.000 0.174\nSm 0.000 0.500 0.826\nCl 0.500 0.000 0.627\nCl 0.000 0.500 0.373\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: TmI2.\nThe space group number is: 164.\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-5710", "output": "4.06 4.06 7.29\n90 90 119\nTm 0.000 0.000 0.000\nI 0.667 0.333 0.265\nI 0.333 0.667 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAs4.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 161 cm-1(0.7), 241 cm-1(1.0), 281 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22709", "output": "5.46 5.46 16.01\n90 90 90\nMg 0.807 0.807 0.500\nMg 0.693 0.307 0.750\nMg 0.307 0.693 0.250\nMg 0.193 0.193 0.000\nAs 0.474 0.395 0.125\nAs 0.605 0.526 0.375\nAs 0.938 0.324 0.296\nAs 0.062 0.676 0.796\nAs 0.324 0.938 0.704\nAs 0.824 0.562 0.046\nAs 0.176 0.438 0.546\nAs 0.438 0.176 0.454\nAs 0.526 0.605 0.625\nAs 0.676 0.062 0.204\nAs 0.026 0.895 0.125\nAs 0.974 0.105 0.625\nAs 0.895 0.026 0.875\nAs 0.395 0.474 0.875\nAs 0.562 0.824 0.954\nAs 0.105 0.974 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmClO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.26), 231 cm-1(0.08), 402 cm-1(1.0), 503 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30348", "output": "3.73 9.50 3.73\n101 60 101\nTm 0.283 0.848 0.283\nTm 0.717 0.152 0.717\nCl 0.113 0.338 0.113\nCl 0.887 0.662 0.887\nO 0.363 0.090 0.363\nO 0.637 0.910 0.637"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2BrN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 412 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1969", "output": "7.17 7.17 7.17\n29 29 29\nCa 0.226 0.226 0.226\nCa 0.774 0.774 0.774\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: Sr2BrN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 372 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1978", "output": "7.66 7.66 7.66\n29 29 29\nSr 0.772 0.772 0.772\nSr 0.228 0.228 0.228\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: NbBiO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 181 cm-1(0.29), 221 cm-1(0.38), 322 cm-1(0.19), 382 cm-1(1.0), 482 cm-1(0.52), 573 cm-1(0.11), 653 cm-1(0.86), 704 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40901", "output": "4.02 4.10 6.14\n96 109 90\nNb -0.001 0.931 -0.002\nBi 0.719 0.316 0.437\nO -0.008 0.479 0.984\nO 0.176 0.092 0.351\nO 0.832 0.931 0.664\nO 0.533 0.001 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNd2Se4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 151 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31210", "output": "7.82 7.82 7.82\n109 109 109\nSr 0.125 0.750 0.875\nSr 0.375 0.250 0.625\nNd 0.250 0.627 0.377\nNd 0.750 0.873 0.123\nNd 0.623 0.373 0.250\nNd 0.877 0.127 0.750\nSe 0.144 0.152 0.145\nSe 0.356 0.501 0.009\nSe 0.645 0.652 0.644\nSe 0.509 0.001 0.856\nSe 0.508 0.999 0.355\nSe 0.991 0.848 0.492\nSe 0.855 0.499 0.008\nSe 0.992 0.348 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSF.\nThe space group number is: 129.\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-7635", "output": "3.78 3.78 6.84\n90 90 90\nY 0.500 0.000 0.228\nY 0.000 0.500 0.772\nS 0.500 0.000 0.644\nS 0.000 0.500 0.356\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: GeBi2O5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.37), 111 cm-1(0.24), 161 cm-1(0.14), 221 cm-1(0.57), 251 cm-1(0.83), 291 cm-1(1.0), 342 cm-1(0.41), 412 cm-1(0.23), 432 cm-1(0.23), 492 cm-1(0.54), 663 cm-1(0.73), 734 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12528", "output": "5.39 5.56 8.38\n109 90 90\nGe 0.708 0.686 0.000\nGe 0.208 0.314 -0.000\nBi 0.224 0.607 0.663\nBi 0.724 0.393 0.337\nBi 0.724 0.056 0.663\nBi 0.224 0.944 0.337\nO 0.459 0.257 0.503\nO 0.959 0.743 0.497\nO 0.959 0.246 0.503\nO 0.459 0.754 0.497\nO 0.650 0.725 0.804\nO 0.150 0.275 0.196\nO 0.537 0.400 -0.000\nO 0.037 0.600 0.000\nO 0.650 0.921 0.196\nO 0.150 0.079 0.804"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.23), 211 cm-1(0.2), 362 cm-1(0.64), 563 cm-1(0.55), 643 cm-1(0.17), 794 cm-1(1.0), 925 cm-1(0.5), 995 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34220", "output": "4.46 4.40 4.40\n90 89 89\nLi 0.004 0.505 0.005\nLi 0.504 0.003 0.504\nLi 0.004 0.005 0.505\nLi 0.504 0.504 0.003\nC 0.504 0.005 0.005\nO 0.693 0.190 0.190\nO 0.315 0.819 0.191\nO 0.695 0.818 0.818\nO 0.315 0.191 0.819"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Se.\nThe space group number is: 225.\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-1381", "output": "4.22 4.22 4.22\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VC2O6.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.08), 352 cm-1(0.15), 482 cm-1(0.19), 764 cm-1(0.05), 1387 cm-1(0.53), 1437 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45841", "output": "5.25 6.21 8.66\n82 107 114\nLi 0.213 0.460 0.167\nLi 0.796 0.960 0.333\nLi 0.509 0.052 0.667\nLi 0.592 0.552 0.833\nV 0.867 0.506 0.500\nV 0.117 0.006 0.000\nC 0.841 0.603 0.200\nC 0.392 0.103 0.301\nC -0.006 0.909 0.700\nC 0.045 0.409 0.801\nO 0.788 0.909 0.755\nO 0.957 0.862 0.552\nO 0.246 0.955 0.806\nO 0.190 0.455 0.695\nO 0.549 0.150 0.449\nO 0.491 0.057 0.195\nO 0.131 0.103 0.246\nO 0.850 0.650 0.052\nO 0.047 0.557 0.306\nO 0.155 0.362 0.949\nO 0.635 0.603 0.255\nO 0.783 0.408 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl9SbTe6.\nThe space group number is: 79.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0), 80 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13266", "output": "8.92 8.92 9.20\n119 119 90\nTl 0.011 0.803 0.301\nTl 0.482 0.980 0.668\nTl 0.995 0.995 0.990\nTl 0.186 0.688 0.668\nTl 0.291 0.498 0.301\nTl 0.803 0.291 0.301\nTl 0.688 0.482 0.668\nTl 0.980 0.186 0.668\nTl 0.498 0.011 0.301\nSb 0.500 0.500 0.001\nTe 0.726 0.726 0.451\nTe 0.642 0.816 0.985\nTe 0.169 0.642 0.985\nTe 0.250 0.250 0.500\nTe 0.816 0.343 0.985\nTe 0.343 0.169 0.985"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaTaTiO6.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 201 cm-1(0.16), 362 cm-1(0.15), 533 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59277", "output": "5.43 5.54 9.45\n90 124 90\nNa 0.753 0.276 0.750\nNa 0.753 0.724 0.250\nCa 0.238 0.799 0.749\nCa 0.238 0.201 0.249\nTa 0.493 0.258 -0.001\nTa 0.493 0.742 0.499\nTi 0.993 0.254 0.501\nTi 0.993 0.746 0.001\nO 0.843 0.458 0.043\nO 0.177 0.963 0.463\nO 0.756 0.964 0.038\nO 0.323 0.231 0.748\nO 0.671 0.269 0.252\nO 0.756 0.036 0.538\nO 0.843 0.542 0.543\nO 0.177 0.037 0.963\nO 0.254 0.452 0.457\nO 0.323 0.769 0.248\nO 0.254 0.548 0.957\nO 0.671 0.731 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTe4Ir.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 121 cm-1(0.34), 171 cm-1(0.73), 211 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4894", "output": "3.84 12.62 13.47\n90 90 90\nTa 0.000 0.554 0.004\nTa 0.500 0.446 0.504\nTa 0.000 0.771 0.491\nTa 0.500 0.229 0.991\nTe 0.500 0.085 0.137\nTe 0.000 0.915 0.637\nTe 0.500 0.156 0.595\nTe 0.000 0.844 0.095\nTe 0.500 0.307 0.355\nTe 0.000 0.693 0.855\nTe 0.500 0.435 0.892\nTe 0.000 0.565 0.392\nTe 0.000 0.065 0.396\nTe 0.500 0.935 0.896\nTe 0.000 0.178 0.849\nTe 0.500 0.822 0.349\nTe 0.000 0.347 0.106\nTe 0.500 0.653 0.606\nTe 0.000 0.396 0.646\nTe 0.500 0.604 0.146\nIr 0.000 0.034 -0.000\nIr 0.500 0.966 0.500\nIr 0.000 0.255 0.492\nIr 0.500 0.745 0.992"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te8MoW3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28849", "output": "3.57 3.57 38.05\n90 90 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.095\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 312 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1585", "output": "6.42 6.42 6.42\n31 31 31\nK 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.733 0.733 0.733\nO 0.267 0.267 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrTe.\nThe space group number is: 216.\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-36274", "output": "4.40 4.40 4.40\n60 60 60\nCr 0.000 0.000 0.000\nTe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO.\nThe space group number is: 221.\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-36407", "output": "3.12 3.12 3.12\n90 90 90\nSr 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: FeSe.\nThe space group number is: 129.\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-45", "output": "3.67 3.67 5.53\n90 90 90\nFe 0.000 0.000 0.000\nFe 0.500 0.500 0.000\nSe 0.000 0.500 0.252\nSe 0.500 0.000 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K5CuSb2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.55), 90 cm-1(1.0), 231 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3930", "output": "9.96 9.96 9.96\n34 34 34\nK 0.500 0.500 0.500\nK 0.365 0.365 0.365\nK 0.635 0.635 0.635\nK 0.217 0.217 0.217\nK 0.783 0.783 0.783\nCu 0.000 0.000 0.000\nSb 0.089 0.089 0.089\nSb 0.911 0.911 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Ti3B2O12.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.24), 221 cm-1(0.82), 291 cm-1(0.19), 322 cm-1(0.35), 442 cm-1(0.38), 704 cm-1(0.76), 1226 cm-1(1.0), 1286 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45285", "output": "8.85 8.85 3.85\n90 90 120\nBa 0.596 0.596 0.500\nBa -0.000 0.404 0.500\nBa 0.404 -0.000 0.500\nTi 0.235 0.235 0.000\nTi -0.000 0.765 0.000\nTi 0.765 -0.000 0.000\nB 0.667 0.333 0.000\nB 0.333 0.667 0.000\nO 0.185 -0.000 0.000\nO 0.264 0.264 0.500\nO 0.000 0.736 0.500\nO 0.736 -0.000 0.500\nO 0.185 0.680 0.000\nO 0.815 0.495 0.000\nO 0.505 0.320 0.000\nO 0.680 0.185 0.000\nO -0.000 0.185 0.000\nO 0.495 0.815 0.000\nO 0.320 0.505 0.000\nO 0.815 0.815 0.000"}, {"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(0.44), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29189", "output": "3.44 3.44 36.66\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.231\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.139\nSe 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb4O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.16), 161 cm-1(0.45), 191 cm-1(1.0), 231 cm-1(0.61), 261 cm-1(0.55), 281 cm-1(0.52), 312 cm-1(0.5), 372 cm-1(0.63), 422 cm-1(0.97), 472 cm-1(0.57), 523 cm-1(0.37), 563 cm-1(0.33), 613 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30658", "output": "3.25 7.03 10.35\n61 71 69\nMg 0.242 0.145 0.198\nSb 0.601 0.267 0.478\nSb 0.137 0.720 0.133\nSb 0.862 0.372 0.893\nSb 0.398 0.773 0.557\nO 0.810 0.675 0.721\nO 0.521 0.281 0.802\nO 0.497 0.756 0.250\nO 0.219 0.377 0.289\nO 0.150 0.049 0.601\nO 0.877 0.104 0.088\nO 0.881 0.011 0.407\nO 0.185 0.462 -0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbYS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 261 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37111", "output": "4.06 4.06 7.97\n75 75 60\nRb 0.000 0.000 0.000\nY 0.500 0.500 0.500\nS 0.769 0.769 0.694\nS 0.231 0.231 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 161 cm-1(0.72), 191 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38342", "output": "5.35 5.78 5.78\n119 90 90\nRb 0.250 0.643 0.356\nRb 0.750 0.357 0.644\nF 0.750 0.367 0.143\nF 0.750 0.857 0.632\nF 0.750 0.748 0.251\nF 0.250 0.633 0.857\nF 0.250 0.143 0.368\nF 0.250 0.252 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 291 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28880", "output": "3.33 3.33 35.41\n90 90 119\nW 0.667 0.333 0.282\nW 0.667 0.333 0.656\nW 0.333 0.667 0.095\nW 0.333 0.667 0.469\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.703\nSe 0.667 0.333 0.143\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.608\nSe 0.667 0.333 0.048\nSe 0.667 0.333 0.421"}, {"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(0.07), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17", "output": "2.51 2.51 6.58\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nN 0.333 0.667 0.750\nN 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiP3O9.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.35), 312 cm-1(0.4), 462 cm-1(0.13), 492 cm-1(0.1), 563 cm-1(0.1), 925 cm-1(1.0), 1005 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34182", "output": "6.11 6.11 6.11\n105 105 105\nNi 0.005 0.005 0.005\nP 0.484 0.035 0.901\nP 0.035 0.901 0.484\nP 0.901 0.484 0.035\nO 0.353 0.080 0.073\nO 0.292 0.883 0.624\nO 0.073 0.353 0.080\nO 0.080 0.073 0.353\nO 0.661 0.913 0.964\nO 0.964 0.661 0.913\nO 0.883 0.624 0.292\nO 0.913 0.964 0.661\nO 0.624 0.292 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.2), 482 cm-1(0.11), 764 cm-1(0.09), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58349", "output": "4.94 4.94 5.45\n90 90 120\nSi 0.466 0.466 0.000\nSi 0.534 -0.000 0.333\nSi -0.000 0.534 0.667\nO 0.588 0.726 0.219\nO 0.138 0.412 0.886\nO 0.274 0.862 0.553\nO 0.726 0.588 0.781\nO 0.862 0.274 0.447\nO 0.412 0.138 0.114"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 593 cm-1(1.0), 673 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79796", "output": "5.91 5.91 5.91\n28 28 28\nCo 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.891 0.891 0.891\nO 0.109 0.109 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4Au6S5.\nThe space group number is: 190.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.55), 101 cm-1(0.57), 141 cm-1(0.74), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25518", "output": "9.62 9.62 9.94\n90 90 120\nK 0.580 0.934 0.750\nK 0.066 0.646 0.750\nK 0.354 0.420 0.750\nK 0.420 0.354 0.250\nK 0.646 0.066 0.250\nK 0.000 0.000 0.000\nK 0.000 0.000 0.500\nK 0.934 0.580 0.250\nAu 0.556 0.720 0.084\nAu 0.720 0.556 0.916\nAu 0.836 0.280 0.584\nAu 0.444 0.164 0.584\nAu 0.444 0.164 0.916\nAu 0.836 0.280 0.916\nAu 0.280 0.836 0.084\nAu 0.720 0.556 0.584\nAu 0.556 0.720 0.416\nAu 0.280 0.836 0.416\nAu 0.164 0.444 0.416\nAu 0.164 0.444 0.084\nS 0.972 0.224 0.750\nS 0.252 0.028 0.750\nS 0.333 0.667 0.551\nS 0.333 0.667 0.949\nS 0.667 0.333 0.051\nS 0.667 0.333 0.449\nS 0.028 0.252 0.250\nS 0.224 0.972 0.250\nS 0.748 0.776 0.250\nS 0.776 0.748 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuAgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 513 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35686", "output": "3.39 3.39 6.52\n74 74 59\nLu 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.889 0.889 0.333\nO 0.111 0.111 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV2O6.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.27), 201 cm-1(0.54), 241 cm-1(0.95), 352 cm-1(0.5), 382 cm-1(0.44), 442 cm-1(0.25), 482 cm-1(0.35), 533 cm-1(0.87), 563 cm-1(1.0), 663 cm-1(0.63), 734 cm-1(0.65), 824 cm-1(0.34), 864 cm-1(0.52), 955 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9244", "output": "4.83 5.27 8.13\n89 89 93\nMg 0.587 0.495 0.752\nMg 0.087 -0.004 0.248\nV 0.470 0.989 0.942\nV 0.970 0.489 0.058\nV 0.049 0.477 0.518\nV 0.549 0.976 0.482\nO 0.677 0.994 0.290\nO 0.177 0.494 0.710\nO 0.708 0.751 0.933\nO 0.207 0.774 0.061\nO 0.727 0.273 0.568\nO 0.708 0.274 0.939\nO 0.208 0.252 0.067\nO 0.352 -0.002 0.753\nO 0.226 0.774 0.432\nO 0.734 0.748 0.574\nO 0.235 0.249 0.426\nO 0.852 0.497 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.06), 271 cm-1(1.0), 402 cm-1(0.2), 462 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26335", "output": "3.88 3.88 9.21\n90 90 90\nTm 0.000 0.000 0.000\nBi 0.500 0.500 0.270\nBi 0.500 0.500 0.730\nBr 0.000 0.000 0.500\nO 0.000 0.500 0.146\nO 0.000 0.500 0.854\nO 0.500 0.000 0.146\nO 0.500 0.000 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPH2O4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.08), 382 cm-1(0.18), 523 cm-1(0.32), 1045 cm-1(0.27), 1146 cm-1(1.0), 1266 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52867", "output": "6.28 6.28 6.28\n107 107 112\nK 0.250 0.750 0.500\nK 0.500 0.500 0.000\nP 0.750 0.250 0.500\nP 0.000 0.000 0.000\nH 0.725 0.125 0.100\nH 0.025 0.625 0.900\nH 0.375 0.275 0.400\nH 0.875 0.975 0.600\nO 0.727 0.291 0.264\nO 0.723 0.959 0.936\nO 0.027 0.463 0.736\nO 0.023 0.787 0.064\nO 0.537 0.273 0.564\nO 0.041 0.977 0.764\nO 0.709 0.973 0.436\nO 0.213 0.277 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.61), 221 cm-1(1.0), 291 cm-1(0.58), 342 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14313", "output": "4.11 6.43 7.05\n90 90 90\nYb 0.933 0.614 0.750\nYb 0.433 0.886 0.250\nYb 0.567 0.114 0.750\nYb 0.067 0.386 0.250\nF 0.072 0.962 0.750\nF 0.572 0.538 0.250\nF 0.428 0.462 0.750\nF 0.928 0.038 0.250\nF 0.390 0.183 0.054\nF 0.890 0.317 0.946\nF 0.110 0.683 0.446\nF 0.610 0.817 0.554\nF 0.610 0.817 0.946\nF 0.110 0.683 0.054\nF 0.890 0.317 0.554\nF 0.390 0.183 0.446"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdGa2S4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.25), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2346", "output": "5.58 5.58 6.49\n115 115 90\nCd 0.000 0.000 0.000\nGa 0.250 0.750 0.500\nGa 0.500 0.500 0.000\nS 0.866 0.871 0.275\nS 0.596 0.134 0.725\nS 0.129 0.591 0.725\nS 0.409 0.404 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.85), 281 cm-1(1.0), 352 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28722", "output": "3.29 3.29 34.95\n89 90 120\nMo 0.333 0.667 0.096\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.469\nW 0.667 0.333 0.659\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 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBrF6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.22), 332 cm-1(0.18), 462 cm-1(0.59), 492 cm-1(0.47), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13085", "output": "5.27 5.64 8.62\n90 98 90\nAu 0.250 0.243 0.096\nAu 0.750 0.743 0.904\nBr 0.460 0.259 0.668\nBr 0.540 0.759 0.332\nF 0.811 0.590 0.424\nF 0.189 0.090 0.576\nF 0.707 0.035 0.372\nF 0.293 0.535 0.628\nF 0.819 0.550 0.090\nF 0.181 0.050 0.910\nF 0.712 0.019 0.031\nF 0.288 0.519 0.969\nF 0.680 0.933 0.706\nF 0.320 0.433 0.294\nF 0.793 0.461 0.770\nF 0.207 0.961 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Nb3B2O12.\nThe space group number is: 157.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.16), 171 cm-1(0.3), 231 cm-1(0.87), 281 cm-1(0.14), 312 cm-1(0.17), 392 cm-1(0.13), 543 cm-1(0.69), 603 cm-1(0.2), 734 cm-1(0.74), 1186 cm-1(1.0), 1276 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57456", "output": "8.90 8.90 3.99\n90 90 120\nK 0.404 -0.000 0.502\nK -0.000 0.404 0.502\nK 0.596 0.596 0.502\nNb -0.000 0.752 0.986\nNb 0.248 0.248 0.986\nNb 0.752 -0.000 0.986\nB 0.333 0.667 0.017\nB 0.667 0.333 0.017\nO 0.263 0.263 0.514\nO 0.505 0.318 0.018\nO 0.819 0.819 0.013\nO 0.181 0.000 0.013\nO 0.318 0.505 0.018\nO 0.187 0.682 0.018\nO 0.000 0.181 0.013\nO 0.495 0.813 0.018\nO 0.813 0.495 0.018\nO 0.000 0.737 0.514\nO 0.682 0.187 0.018\nO 0.737 0.000 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBiPt.\nThe space group number is: 216.\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-35646", "output": "4.78 4.78 4.78\n60 60 60\nYb 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nPt 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4TiCrO6.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.3), 191 cm-1(0.19), 271 cm-1(1.0), 312 cm-1(0.32), 362 cm-1(0.63), 382 cm-1(0.51), 452 cm-1(0.99), 503 cm-1(0.25), 553 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46182", "output": "5.01 5.02 5.05\n70 80 59\nLi 0.487 0.007 1.000\nLi 0.503 0.499 0.500\nLi 0.186 0.657 0.999\nLi 0.825 0.337 1.000\nTi 0.836 0.832 0.500\nCr 0.167 0.167 0.500\nO 0.497 0.778 0.732\nO 0.497 0.225 0.267\nO 0.152 0.416 0.727\nO 0.152 0.932 0.272\nO 0.860 0.569 0.271\nO 0.860 0.071 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGaSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 211 cm-1(0.09), 352 cm-1(0.21), 754 cm-1(1.0), 1136 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35739", "output": "4.09 4.09 4.76\n90 90 120\nCa 0.000 0.000 -0.003\nGa 0.667 0.333 0.558\nSi 0.333 0.667 0.432\nH 0.667 0.333 0.928"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4As2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.31), 70 cm-1(1.0), 111 cm-1(0.36), 271 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2784", "output": "5.20 5.20 9.40\n106 106 90\nBa 0.675 0.675 0.351\nBa 0.325 0.325 0.649\nBa -0.000 0.500 0.000\nBa 0.500 0.000 0.000\nAs 0.864 0.864 0.729\nAs 0.136 0.136 0.271\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 362 cm-1(0.4), 412 cm-1(0.54), 462 cm-1(0.16), 543 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30506", "output": "3.56 5.95 6.79\n101 90 90\nAg 0.750 0.194 0.095\nAg 0.250 0.806 0.905\nBi 0.250 0.264 0.619\nBi 0.750 0.736 0.381\nO 0.250 0.696 0.176\nO 0.750 0.304 0.824\nO 0.250 0.900 0.623\nO 0.750 0.100 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CdCl8.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.26), 422 cm-1(1.0), 533 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13379", "output": "7.08 6.44 12.86\n90 92 90\nAl 0.439 0.940 0.456\nAl 0.850 0.433 0.759\nAl 0.850 0.567 0.259\nAl 0.439 0.060 0.956\nCd 1.000 0.752 0.501\nCd 1.000 0.248 0.001\nCl 0.592 0.557 0.171\nCl 0.592 0.443 0.671\nCl 0.947 0.882 0.299\nCl 0.947 0.118 0.799\nCl 0.217 0.918 0.047\nCl 0.217 0.082 0.547\nCl 0.836 0.576 0.915\nCl 0.697 0.951 0.558\nCl 0.697 0.049 0.058\nCl 0.084 0.588 0.685\nCl 0.343 0.382 0.940\nCl 0.343 0.618 0.440\nCl 0.464 0.087 0.311\nCl 0.464 0.913 0.811\nCl 0.836 0.424 0.415\nCl 0.084 0.412 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4FeO3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.11), 312 cm-1(0.38), 513 cm-1(1.0), 553 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11748", "output": "5.79 6.17 8.24\n110 90 118\nNa 0.277 0.221 0.951\nNa 0.727 0.771 0.032\nNa 0.944 0.221 0.451\nNa 0.101 0.616 0.850\nNa 0.515 0.616 0.350\nNa 0.867 0.412 0.130\nNa 0.044 0.771 0.532\nNa 0.545 0.412 0.630\nFe 0.630 0.962 0.745\nFe 0.332 0.962 0.245\nO 0.882 0.872 0.792\nO 0.316 0.633 0.610\nO 0.317 0.633 0.110\nO 0.990 0.872 0.292\nO 0.639 0.298 0.343\nO 0.659 0.298 0.843"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiBi2O5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.42), 121 cm-1(0.43), 291 cm-1(0.79), 332 cm-1(0.8), 422 cm-1(0.81), 462 cm-1(0.15), 513 cm-1(0.29), 824 cm-1(0.7), 884 cm-1(0.35), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34899", "output": "5.35 5.54 8.13\n109 90 90\nSi 0.705 0.679 0.000\nSi 0.205 0.321 -0.000\nBi 0.248 0.613 0.670\nBi 0.748 0.387 0.330\nBi 0.748 0.057 0.670\nBi 0.248 0.943 0.330\nO 0.482 0.258 0.503\nO 0.982 0.742 0.497\nO 0.982 0.245 0.503\nO 0.482 0.755 0.497\nO 0.679 0.732 0.816\nO 0.179 0.268 0.184\nO 0.479 0.466 0.000\nO 0.979 0.534 -0.000\nO 0.679 0.916 0.184\nO 0.179 0.084 0.816"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4V2OF7.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.23), 322 cm-1(0.57), 402 cm-1(1.0), 623 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48918", "output": "5.86 5.92 5.92\n61 60 60\nLi 0.998 0.502 0.502\nLi 0.488 0.508 0.508\nLi 0.891 0.875 0.875\nLi 0.124 0.115 0.116\nV 0.487 0.508 0.991\nV 0.487 0.991 0.508\nO 0.286 0.748 0.748\nF 0.259 0.260 0.724\nF 0.259 0.724 0.260\nF 0.726 0.255 0.255\nF 0.251 0.253 0.253\nF 0.747 0.745 0.745\nF 0.749 0.745 0.270\nF 0.749 0.270 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0), 603 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29784", "output": "3.20 3.19 4.39\n90 90 119\nNi -0.000 0.937 0.000\nH 0.667 0.270 0.560\nH 0.333 0.603 0.440\nO 0.667 0.270 0.785\nO 0.333 0.603 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScMo3O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 201 cm-1(0.2), 251 cm-1(1.0), 302 cm-1(0.41), 332 cm-1(0.66), 402 cm-1(0.49), 503 cm-1(0.69), 593 cm-1(0.38), 643 cm-1(0.26), 683 cm-1(0.3), 744 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12703", "output": "4.84 5.74 5.74\n119 89 90\nSc 0.265 0.676 0.325\nMo 0.747 0.148 0.852\nMo 0.743 0.691 0.837\nMo 0.743 0.163 0.309\nO 0.530 0.008 0.508\nO 0.952 0.332 0.668\nO -0.005 0.832 0.665\nO 0.976 0.836 0.164\nO 0.530 0.493 0.992\nO 0.461 -0.013 0.014\nO 0.522 0.500 0.500\nO 0.995 0.336 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.48), 281 cm-1(0.65), 362 cm-1(0.43), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28721", "output": "3.26 3.26 34.25\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.707\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Re3Se4Cl.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.22), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29712", "output": "6.68 6.72 8.91\n76 70 86\nRe 0.893 0.754 0.537\nRe 0.841 0.371 0.718\nRe 0.159 0.629 0.282\nRe 0.774 0.462 0.430\nRe 0.107 0.246 0.463\nRe 0.226 0.538 0.570\nSe 0.830 0.828 0.263\nSe 0.170 0.172 0.737\nSe 0.523 0.593 0.691\nSe 0.713 0.100 0.608\nSe 0.287 0.900 0.392\nSe 0.477 0.407 0.309\nSe 0.042 0.338 0.189\nSe 0.958 0.662 0.811\nCl 0.358 0.792 0.010\nCl 0.642 0.208 0.990"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCl3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 271 cm-1(0.22), 312 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4276", "output": "6.71 6.71 6.71\n53 53 53\nV 0.667 0.667 0.667\nV 0.333 0.333 0.333\nCl 0.571 0.271 0.921\nCl 0.271 0.921 0.571\nCl 0.079 0.429 0.729\nCl 0.729 0.079 0.429\nCl 0.429 0.729 0.079\nCl 0.921 0.571 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge3N4.\nThe space group number is: 220.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.14), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54921", "output": "5.96 5.96 5.96\n109 109 109\nGe 0.125 0.875 0.250\nGe 0.625 0.750 0.375\nGe 0.875 0.250 0.125\nGe 0.375 0.625 0.750\nGe 0.250 0.125 0.875\nGe 0.750 0.375 0.625\nN 0.948 0.500 -0.000\nN 0.500 -0.000 0.448\nN 0.552 0.552 0.552\nN 0.000 0.948 0.500\nN 0.052 0.052 0.052\nN 0.448 0.500 -0.000\nN 0.000 0.448 0.500\nN 0.500 -0.000 0.948"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2TeS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3138", "output": "4.64 4.64 7.76\n90 90 120\nNd 0.667 0.333 0.266\nNd 0.333 0.667 0.734\nTe 0.000 0.000 0.000\nS 0.333 0.667 0.364\nS 0.667 0.333 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.42), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35597", "output": "3.54 3.54 13.53\n90 90 119\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nNb 0.000 0.000 0.250\nNb 0.000 0.000 0.750\nSe 0.333 0.667 0.126\nSe 0.667 0.333 0.874\nSe 0.667 0.333 0.626\nSe 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaMo4S8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.22), 352 cm-1(0.71), 452 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57521", "output": "6.93 6.93 6.93\n60 60 60\nGa 0.001 0.001 0.001\nMo 0.808 0.399 0.399\nMo 0.399 0.399 0.399\nMo 0.399 0.399 0.808\nMo 0.399 0.808 0.399\nS 0.635 0.635 0.635\nS 0.137 0.595 0.137\nS 0.137 0.137 0.137\nS 0.137 0.137 0.595\nS 0.635 0.635 0.100\nS 0.595 0.137 0.137\nS 0.100 0.635 0.635\nS 0.635 0.100 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSe2S.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29003", "output": "3.35 3.35 34.02\n90 90 120\nTe 0.666 0.332 0.026\nTe 0.668 0.337 0.138\nMo 0.334 0.668 0.082\nMo 0.667 0.333 0.287\nW 0.333 0.667 0.473\nW 0.666 0.332 0.661\nSe 0.334 0.668 0.336\nSe 0.334 0.668 0.710\nSe 0.333 0.665 0.238\nSe 0.332 0.664 0.611\nS 0.666 0.332 0.428\nS 0.667 0.334 0.518"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgI4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.12), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3660", "output": "6.09 6.09 7.58\n113 113 89\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nHg 0.500 0.500 0.000\nI 0.095 0.645 0.740\nI 0.355 0.355 0.260\nI 0.645 0.095 0.740\nI 0.905 0.905 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0), 854 cm-1(0.92), 1206 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3687", "output": "4.50 4.50 3.00\n90 90 90\nMg 0.000 0.000 0.500\nMg 0.500 0.500 0.000\nH 0.196 0.196 0.000\nH 0.696 0.304 0.500\nH 0.804 0.804 0.000\nH 0.304 0.696 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3CoO8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.1), 261 cm-1(0.37), 452 cm-1(1.0), 482 cm-1(0.33), 593 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44586", "output": "5.66 5.66 8.58\n90 90 120\nMn 0.167 0.334 0.209\nMn 0.666 0.833 0.209\nMn 0.167 0.833 0.209\nMn 0.833 0.167 0.709\nMn 0.334 0.167 0.709\nMn 0.833 0.666 0.709\nCo 0.333 0.667 0.487\nCo 0.667 0.333 0.987\nO 0.337 0.169 0.101\nO 0.667 0.333 0.595\nO 0.956 0.478 0.842\nO 0.522 0.044 0.842\nO 0.169 0.831 0.601\nO 0.831 0.169 0.101\nO 0.478 0.956 0.342\nO 0.000 0.000 0.321\nO 0.663 0.831 0.601\nO 0.000 0.000 0.821\nO 0.522 0.478 0.842\nO 0.333 0.667 0.095\nO 0.478 0.522 0.342\nO 0.169 0.337 0.601\nO 0.044 0.522 0.342\nO 0.831 0.663 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Au.\nThe space group number is: 12.\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-12133", "output": "4.22 4.22 5.21\n89 89 60\nTe 0.328 0.328 0.289\nTe 0.672 0.672 0.711\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 281 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33823", "output": "8.96 8.96 3.49\n90 90 120\nLu 0.667 0.333 0.250\nLu 0.333 0.667 0.750\nCl 0.791 0.209 0.750\nCl 0.418 0.209 0.750\nCl 0.791 0.582 0.750\nCl 0.209 0.791 0.250\nCl 0.582 0.791 0.250\nCl 0.209 0.418 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Hf2O5.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 312 cm-1(0.2), 492 cm-1(0.83), 774 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40398", "output": "4.06 4.06 9.01\n90 90 90\nRb 0.000 0.000 0.000\nRb 0.000 0.000 0.500\nHf 0.500 0.500 0.279\nHf 0.500 0.500 0.721\nO 0.500 0.000 0.235\nO 0.500 0.000 0.765\nO 0.500 0.500 0.500\nO 0.000 0.500 0.235\nO 0.000 0.500 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2OF5.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.43), 352 cm-1(0.26), 392 cm-1(0.23), 452 cm-1(0.74), 472 cm-1(1.0), 513 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48624", "output": "4.54 8.35 8.35\n120 90 89\nV 0.012 0.322 0.993\nV 0.484 0.007 0.678\nV 0.484 0.672 0.993\nV 0.012 0.007 0.328\nV 0.012 0.672 0.678\nV 0.484 0.322 0.328\nO 0.248 0.126 0.874\nO 0.248 0.748 0.874\nO 0.248 0.126 0.252\nF 0.748 0.563 0.781\nF 0.248 0.101 0.550\nF 0.248 0.450 0.899\nF 0.748 0.219 0.781\nF 0.748 0.883 0.117\nF 0.748 0.543 0.087\nF 0.248 0.782 0.564\nF 0.248 0.436 0.218\nF 0.748 0.233 0.117\nF 0.748 0.913 0.457\nF 0.748 0.219 0.437\nF 0.748 0.543 0.457\nF 0.748 0.883 0.767\nF 0.248 0.782 0.218\nF 0.248 0.450 0.550"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.42), 241 cm-1(0.73), 312 cm-1(0.54), 352 cm-1(1.0), 422 cm-1(0.25), 513 cm-1(0.56), 603 cm-1(0.87), 653 cm-1(0.52), 704 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10806", "output": "5.83 6.01 6.01\n60 59 59\nTi 0.273 0.242 0.242\nTi 0.638 0.100 0.631\nTi 0.638 0.631 0.100\nTi 0.638 0.631 0.631\nO 0.397 0.367 0.367\nO 0.397 0.367 0.868\nO 0.397 0.868 0.367\nO 0.854 0.382 0.382\nO 0.402 0.866 0.866\nO 0.832 0.420 0.874\nO 0.832 0.874 0.420\nO 0.832 0.874 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSbPd.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 121 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54948", "output": "4.67 4.67 4.67\n60 60 60\nYb 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2TeI.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.54), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5260", "output": "4.44 4.44 18.31\n83 96 119\nBi 0.559 0.442 0.675\nBi 0.441 0.558 0.325\nBi 0.318 0.682 0.953\nBi 0.682 0.318 0.047\nTe 0.806 0.193 0.419\nTe 0.194 0.807 0.581\nI 0.069 0.929 0.209\nI 0.931 0.071 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4SnO3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.18), 261 cm-1(0.2), 302 cm-1(0.17), 342 cm-1(0.42), 382 cm-1(0.23), 472 cm-1(1.0), 503 cm-1(0.96), 553 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12889", "output": "5.83 5.90 8.82\n83 70 70\nNa 0.523 0.253 0.932\nNa 0.963 0.219 0.087\nNa 0.600 0.694 0.718\nNa 0.318 0.194 0.282\nNa 0.755 0.249 0.508\nNa 0.263 0.749 0.492\nNa 0.050 0.719 0.913\nNa 0.455 0.753 0.068\nSn 0.865 0.748 0.289\nSn 0.153 0.248 0.711\nO 0.050 0.972 0.324\nO 0.374 0.472 0.676\nO 0.178 0.511 0.132\nO 0.310 0.011 0.868\nO 0.703 0.962 0.125\nO 0.828 0.462 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbOsPb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 191 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51150", "output": "4.53 4.53 4.53\n60 60 60\nNb 0.250 0.250 0.250\nOs 0.000 0.000 0.000\nPb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.1), 392 cm-1(0.27), 462 cm-1(0.2), 573 cm-1(0.21), 945 cm-1(0.83), 975 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40681", "output": "8.40 5.14 8.72\n90 108 90\nLi 0.110 0.831 0.987\nLi 0.253 0.321 0.499\nLi 0.610 0.169 0.987\nLi 0.753 0.679 0.499\nMn 0.988 0.670 0.248\nMn 0.337 0.825 0.735\nMn 0.488 0.330 0.248\nMn 0.837 0.175 0.735\nP 0.865 0.180 0.370\nP 0.729 0.682 0.865\nP 0.365 0.820 0.370\nP 0.229 0.318 0.865\nO 0.818 0.307 0.512\nO 0.716 0.233 0.215\nO 0.762 0.793 0.711\nO 0.696 0.385 0.844\nO 0.524 0.690 0.351\nO 0.387 0.259 0.009\nO 0.394 0.116 0.400\nO 0.024 0.310 0.351\nO 0.318 0.693 0.512\nO 0.216 0.767 0.215\nO 0.262 0.207 0.711\nO 0.196 0.615 0.844\nO 0.894 0.884 0.400\nO 0.076 0.179 0.892\nO 0.576 0.821 0.892\nO 0.887 0.741 0.009"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSbPd.\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-1750", "output": "4.63 4.63 4.63\n60 60 60\nEr 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30724", "output": "2.83 2.83 9.24\n72 90 120\nNi 0.998 -0.001 0.502\nNi -0.002 0.001 0.002\nO 0.735 0.474 0.394\nO 0.594 0.192 0.111\nO 0.260 0.524 0.611\nO 0.402 0.809 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.11), 332 cm-1(0.12), 633 cm-1(0.15), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53194", "output": "5.09 5.09 4.87\n61 61 57\nGa 0.000 0.000 0.000\nP 0.250 0.250 0.250\nO 0.281 -0.011 0.146\nO -0.011 0.281 0.584\nO 0.146 0.584 -0.011\nO 0.584 0.146 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 80 cm-1(0.84), 352 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30046", "output": "4.10 4.10 7.20\n90 90 120\nBi 0.667 0.333 0.750\nBi 0.333 0.667 0.250\nF 0.000 0.000 0.250\nF 0.000 0.000 0.750\nF 0.333 0.667 0.579\nF 0.333 0.667 0.921\nF 0.667 0.333 0.079\nF 0.667 0.333 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBPO5.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.31), 251 cm-1(0.22), 503 cm-1(0.16), 533 cm-1(0.23), 633 cm-1(0.13), 734 cm-1(0.3), 794 cm-1(0.16), 874 cm-1(0.88), 935 cm-1(0.86), 1005 cm-1(1.0), 1136 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58333", "output": "6.65 6.65 6.76\n90 90 120\nCa 0.000 0.601 0.167\nCa 0.601 0.000 0.833\nCa 0.399 0.399 0.500\nB 0.897 0.897 0.500\nB 0.000 0.103 0.167\nB 0.103 0.000 0.833\nP 0.000 0.580 0.667\nP 0.580 0.000 0.333\nP 0.420 0.420 0.000\nO 0.604 0.468 0.154\nO 0.193 0.351 0.126\nO 0.649 0.841 0.459\nO 0.159 0.807 0.793\nO 0.841 0.649 0.541\nO 0.807 0.159 0.207\nO 0.048 0.000 0.333\nO 0.136 0.532 0.513\nO 0.396 0.864 0.179\nO 0.468 0.604 0.846\nO 0.532 0.136 0.487\nO 0.952 0.952 0.000\nO 0.000 0.048 0.667\nO 0.351 0.193 0.874\nO 0.864 0.396 0.821"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCl2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0), 573 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4183", "output": "5.23 5.13 6.07\n114 115 89\nBe 0.250 -0.000 0.000\nBe 0.750 0.000 -0.000\nCl 0.614 0.900 0.228\nCl 0.386 0.100 0.772\nCl 0.114 0.328 0.228\nCl 0.886 0.672 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6BeO4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.69), 302 cm-1(1.0), 603 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50191", "output": "7.26 7.26 5.72\n90 90 120\nNa 0.144 0.288 0.609\nNa 0.856 0.712 0.109\nNa 0.856 0.144 0.109\nNa 0.533 0.467 0.788\nNa 0.533 0.066 0.788\nNa 0.712 0.856 0.609\nNa 0.934 0.467 0.788\nNa 0.467 0.934 0.288\nNa 0.467 0.533 0.288\nNa 0.144 0.856 0.609\nNa 0.066 0.533 0.288\nNa 0.288 0.144 0.109\nBe 0.333 0.667 0.893\nBe 0.667 0.333 0.393\nO 0.798 0.202 0.493\nO 0.202 0.404 0.993\nO 0.333 0.667 0.595\nO 0.202 0.798 0.993\nO 0.596 0.798 0.993\nO 0.404 0.202 0.493\nO 0.667 0.333 0.095\nO 0.798 0.596 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KC.\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-79515", "output": "4.28 4.28 7.42\n90 106 119\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nC -0.000 0.500 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaI.\nThe space group number is: 225.\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-1996", "output": "4.55 4.55 4.55\n60 60 60\nNa 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVBO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.3), 312 cm-1(0.24), 402 cm-1(0.84), 422 cm-1(0.79), 704 cm-1(0.83), 834 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44986", "output": "4.55 4.82 4.55\n61 90 118\nLi 0.500 0.000 0.500\nV 0.000 0.000 0.000\nB 0.750 0.500 0.750\nO 0.426 0.266 0.037\nO 0.697 0.734 0.426\nO 0.840 0.266 0.697\nO 0.037 0.734 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn5OF11.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.53), 191 cm-1(0.43), 261 cm-1(0.23), 342 cm-1(0.27), 452 cm-1(0.11), 553 cm-1(0.47), 653 cm-1(0.1), 714 cm-1(1.0), 734 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46694", "output": "5.31 5.59 9.39\n71 105 117\nLi 0.295 0.153 0.426\nLi 0.717 0.874 0.556\nLi 0.218 0.367 0.078\nMn 0.753 0.642 0.931\nMn 0.460 0.072 0.822\nMn 0.977 0.617 0.330\nMn 0.038 0.394 0.679\nMn 0.543 0.887 0.169\nO 0.520 0.774 0.980\nF 0.439 0.874 0.373\nF 0.052 0.599 0.129\nF 0.042 0.278 0.477\nF 0.439 0.217 0.021\nF 0.532 0.467 0.288\nF 0.923 0.380 0.878\nF 0.579 0.133 0.615\nF 0.019 0.976 0.773\nF 0.481 0.528 0.714\nF 0.980 0.735 0.531\nF 0.994 0.034 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3SeI7.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 151 cm-1(0.45), 191 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5629", "output": "7.61 7.61 13.74\n90 90 120\nTa 0.130 0.870 0.750\nTa 0.259 0.130 0.250\nTa 0.870 0.741 0.250\nTa 0.130 0.259 0.750\nTa 0.741 0.870 0.750\nTa 0.870 0.130 0.250\nSe 0.000 0.000 0.889\nSe 0.000 0.000 0.389\nI 0.831 0.662 0.614\nI 0.169 0.338 0.114\nI 0.662 0.831 0.114\nI 0.831 0.169 0.614\nI 0.667 0.333 0.144\nI 0.333 0.667 0.644\nI 0.995 0.497 0.863\nI 0.005 0.503 0.363\nI 0.497 0.503 0.363\nI 0.338 0.169 0.614\nI 0.503 0.005 0.863\nI 0.497 0.995 0.363\nI 0.503 0.497 0.863\nI 0.169 0.831 0.114"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmI3.\nThe space group number is: 194.\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-33809", "output": "10.50 10.50 4.10\n90 90 120\nPm 0.333 0.667 0.750\nPm 0.667 0.333 0.250\nI 0.204 0.408 0.250\nI 0.592 0.796 0.250\nI 0.204 0.796 0.250\nI 0.796 0.592 0.750\nI 0.408 0.204 0.750\nI 0.796 0.204 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Bi.\nThe space group number is: 225.\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-8581", "output": "4.74 4.74 4.74\n60 60 60\nLi 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KScO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 462 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1594", "output": "6.39 6.39 6.39\n29 29 29\nK 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nO 0.774 0.774 0.774\nO 0.226 0.226 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YGaI.\nThe space group number is: 164.\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-12031", "output": "4.18 4.18 11.44\n90 90 120\nY 0.000 0.000 0.824\nY 0.000 0.000 0.176\nGa 0.333 0.667 0.969\nGa 0.667 0.333 0.031\nI 0.667 0.333 0.650\nI 0.333 0.667 0.350"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.66), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1417", "output": "3.55 3.55 4.19\n115 115 90\nSr 0.000 0.000 0.000\nO 0.387 0.387 0.775\nO 0.613 0.613 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnF3.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.25), 261 cm-1(0.84), 322 cm-1(1.0), 412 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44000", "output": "5.14 5.14 4.79\n90 90 120\nLi 0.000 0.000 0.568\nLi 0.000 0.000 0.068\nMn 0.667 0.333 0.068\nMn 0.333 0.667 0.568\nF 0.309 -0.000 0.318\nF 0.691 0.691 0.318\nF -0.000 0.691 0.818\nF 0.000 0.309 0.318\nF 0.309 0.309 0.818\nF 0.691 0.000 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2PO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.14), 452 cm-1(0.36), 533 cm-1(0.13), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50674", "output": "4.29 5.58 4.29\n67 90 112\nLi 0.000 0.000 0.000\nCu 0.250 0.500 0.250\nCu 0.750 0.500 0.750\nP 0.500 0.000 0.500\nO 0.806 0.189 0.194\nO 0.383 0.189 0.617\nO 0.194 0.811 0.383\nO 0.617 0.811 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30728", "output": "3.25 3.25 9.53\n70 89 119\nSn 0.998 1.000 0.502\nSn 0.998 -0.000 0.002\nO 0.740 0.485 0.388\nO 0.589 0.182 0.115\nO 0.255 0.515 0.616\nO 0.407 0.818 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW2Se2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 251 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28462", "output": "3.49 3.49 21.52\n90 90 120\nTe 0.667 0.334 -0.056\nTe 0.667 0.334 0.578\nTe 0.667 0.334 0.116\nTe 0.667 0.334 0.750\nMo 0.666 0.331 0.347\nW 0.334 0.668 0.030\nW 0.334 0.668 0.664\nSe 0.332 0.665 0.422\nSe 0.332 0.665 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSiO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.18), 412 cm-1(0.87), 472 cm-1(1.0), 523 cm-1(0.18), 764 cm-1(0.34), 814 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47706", "output": "4.42 5.30 4.42\n65 90 114\nLi 0.500 0.000 0.500\nCo 0.750 0.500 0.750\nSi 0.000 0.000 0.000\nO 0.351 0.216 0.085\nO 0.700 0.784 0.351\nO 0.865 0.216 0.700\nO 0.085 0.784 0.865"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.24), 251 cm-1(0.37), 372 cm-1(1.0), 432 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7759", "output": "3.80 3.80 6.61\n90 90 120\nY 0.667 0.333 0.282\nY 0.333 0.667 0.718\nS 0.000 0.000 0.000\nO 0.333 0.667 0.370\nO 0.667 0.333 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSbPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.27), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1492", "output": "4.68 4.68 4.68\n60 59 59\nY 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: LiFeSiO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.13), 402 cm-1(0.14), 462 cm-1(0.1), 503 cm-1(0.1), 553 cm-1(0.08), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45847", "output": "6.28 5.02 10.67\n90 90 90\nLi 0.289 0.404 0.335\nLi 0.289 0.596 0.835\nLi 0.789 0.904 0.170\nLi 0.789 0.096 0.670\nFe 0.039 0.408 0.083\nFe 0.039 0.592 0.583\nFe 0.539 0.908 0.421\nFe 0.539 0.092 0.921\nSi 0.292 0.097 0.668\nSi 0.292 0.903 0.168\nSi 0.792 0.597 0.837\nSi 0.792 0.403 0.337\nO 0.074 0.037 0.108\nO 0.508 0.014 0.588\nO 0.508 0.986 0.088\nO 0.074 0.963 0.608\nO 0.316 0.987 0.813\nO 0.767 0.924 0.837\nO 0.267 0.576 0.167\nO 0.816 0.487 0.691\nO 0.574 0.537 0.397\nO 0.008 0.514 0.916\nO 0.008 0.486 0.416\nO 0.574 0.463 0.897\nO 0.316 0.013 0.313\nO 0.267 0.424 0.667\nO 0.816 0.513 0.191\nO 0.767 0.076 0.337"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuClO2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 332 cm-1(0.1), 472 cm-1(0.08), 995 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12188", "output": "3.90 6.26 6.26\n108 90 90\nAu 0.500 0.267 0.267\nAu 0.000 0.733 0.733\nCl 0.750 0.639 0.361\nCl 0.250 0.361 0.639\nO 0.290 0.798 0.023\nO 0.790 0.202 0.977\nO 0.710 0.023 0.798\nO 0.210 0.977 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgTe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.24), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2391", "output": "6.38 6.38 7.61\n114 114 90\nGa 0.750 0.250 0.500\nGa 0.500 0.500 0.000\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nTe 0.391 0.375 0.250\nTe 0.125 0.609 0.750\nTe 0.625 0.141 0.750\nTe 0.859 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTe.\nThe space group number is: 225.\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-1357", "output": "4.72 4.72 4.72\n60 59 59\nSr 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.29), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28808", "output": "3.33 3.33 35.22\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.329\nSe 0.333 0.667 0.705\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.234\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnB4O7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.2), 613 cm-1(0.25), 704 cm-1(1.0), 764 cm-1(0.66), 854 cm-1(0.58), 935 cm-1(0.59), 985 cm-1(0.62), 1055 cm-1(0.36), 1116 cm-1(0.38), 1146 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49166", "output": "4.26 4.47 10.92\n90 90 90\nSn 0.595 0.826 0.500\nSn 0.095 0.174 0.000\nB 0.556 0.673 0.122\nB 0.028 0.824 0.751\nB 0.528 0.176 0.749\nB 0.056 0.327 0.378\nB 0.056 0.327 0.622\nB 0.556 0.673 0.878\nB 0.028 0.824 0.249\nB 0.528 0.176 0.251\nO 0.387 0.271 0.362\nO 0.887 0.729 0.138\nO 0.478 0.359 0.857\nO 0.978 0.641 0.643\nO 0.978 0.641 0.357\nO 0.478 0.359 0.143\nO 0.448 0.768 0.000\nO 0.882 0.129 0.719\nO 0.882 0.129 0.281\nO 0.382 0.871 0.219\nO 0.387 0.271 0.638\nO 0.948 0.232 0.500\nO 0.382 0.871 0.781\nO 0.887 0.729 0.862"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg5H2O6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.9), 382 cm-1(1.0), 432 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13093", "output": "3.03 3.03 14.71\n90 90 120\nMg 0.667 0.333 0.669\nMg 0.333 0.667 0.331\nMg 0.333 0.667 0.835\nMg 0.667 0.333 0.165\nMg 0.000 0.000 0.000\nH 0.333 0.667 0.530\nH 0.667 0.333 0.470\nO 0.333 0.667 0.083\nO 0.667 0.333 0.917\nO 0.000 0.000 0.248\nO 0.667 0.333 0.404\nO 0.333 0.667 0.596\nO 0.000 0.000 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH2O2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.17), 422 cm-1(0.49), 724 cm-1(0.14), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29807", "output": "3.31 3.31 4.07\n89 89 119\nMn 0.000 0.000 0.968\nH 0.667 0.333 0.036\nH 0.333 0.667 0.437\nO 0.667 0.333 0.786\nO 0.333 0.667 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInSe2.\nThe space group number is: 166.\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-1909", "output": "7.34 7.34 7.34\n31 31 31\nNa 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nSe 0.742 0.742 0.742\nSe 0.258 0.258 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiO3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.19), 362 cm-1(0.35), 432 cm-1(1.0), 714 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13827", "output": "2.71 4.78 6.71\n90 90 106\nMg 0.260 0.520 0.750\nMg 0.740 0.480 0.250\nSi 0.000 0.000 0.000\nSi 0.000 0.000 0.500\nO 0.626 0.253 0.944\nO 0.374 0.747 0.056\nO 0.374 0.747 0.444\nO 0.626 0.253 0.556\nO 0.926 0.853 0.750\nO 0.074 0.147 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 160.\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-10867", "output": "12.81 12.81 12.81\n13 13 13\nSi 0.917 0.917 0.917\nSi 0.650 0.650 0.650\nSi 0.450 0.450 0.450\nSi 0.183 0.183 0.183\nSi 0.050 0.050 0.050\nC 0.867 0.867 0.867\nC 0.600 0.600 0.600\nC 0.400 0.400 0.400\nC 0.133 0.133 0.133\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2AsI.\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-2044", "output": "7.82 7.82 7.82\n32 32 32\nCa 0.232 0.232 0.232\nCa 0.768 0.768 0.768\nAs 0.500 0.500 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSnAu.\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-8708", "output": "4.73 4.73 4.73\n60 60 60\nHo 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2O.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.97), 945 cm-1(0.19), 995 cm-1(0.34), 1055 cm-1(1.0), 1075 cm-1(0.62), 1598 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52605", "output": "4.38 4.37 7.11\n90 89 120\nH 0.295 0.660 0.671\nH 0.431 0.930 0.952\nH 0.430 0.558 0.955\nH 0.415 0.527 0.486\nH 0.634 0.340 0.171\nH 0.501 0.070 0.452\nH 0.872 0.442 0.455\nH 0.887 0.473 -0.014\nO 0.287 0.654 0.530\nO 0.301 0.678 0.906\nO 0.634 0.346 0.030\nO 0.623 0.322 0.406"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.16), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8370", "output": "5.33 5.33 6.48\n114 114 90\nAl 0.500 0.500 -0.000\nAl 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nS 0.867 0.875 0.250\nS 0.625 0.133 0.750\nS 0.383 0.375 0.250\nS 0.125 0.617 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29529", "output": "4.59 4.59 49.29\n90 90 120\nPb 0.333 0.667 0.181\nPb 0.333 0.667 0.466\nPb 0.000 0.000 0.895\nPb 0.333 0.667 0.752\nPb 0.333 0.667 0.609\nPb 0.333 0.667 0.324\nPb 0.333 0.667 0.038\nI 0.667 0.333 0.219\nI 0.000 0.000 0.285\nI 0.000 0.000 0.571\nI 0.667 0.333 0.647\nI 0.000 0.000 1.000\nI 0.333 0.667 0.857\nI 0.667 0.333 0.790\nI 0.000 0.000 0.142\nI 0.667 0.333 0.505\nI 0.667 0.333 0.077\nI 0.000 0.000 0.428\nI 0.667 0.333 0.933\nI 0.667 0.333 0.362\nI 0.000 0.000 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Ru.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 352 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2139", "output": "2.92 5.16 5.95\n90 90 90\nP 0.500 0.337 0.873\nP 0.500 0.663 0.127\nP 0.000 0.163 0.373\nP 0.000 0.837 0.627\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: ThSbRh.\nThe space group number is: 216.\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-1699", "output": "4.76 4.76 4.76\n60 60 60\nTh 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nRh 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.31), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34231", "output": "4.06 4.06 4.06\n90 90 90\nSc 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: O.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 1417 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25380", "output": "4.16 5.13 5.13\n71 110 110\nO 0.853 0.155 0.155\nO 0.837 0.716 0.221\nO 0.179 0.219 0.219\nO 0.163 0.779 0.284\nO 0.837 0.221 0.716\nO 0.821 0.781 0.781\nO 0.163 0.284 0.779\nO 0.147 0.845 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.48), 231 cm-1(1.0), 332 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29046", "output": "3.37 3.37 35.31\n89 90 119\nTe 0.333 0.667 0.344\nTe 0.667 0.334 0.028\nTe 0.667 0.334 0.135\nTe 0.333 0.667 0.236\nMo 0.334 0.667 0.082\nMo 0.333 0.667 0.479\nW 0.667 0.334 0.290\nW 0.666 0.333 0.652\nS 0.333 0.666 0.695\nS 0.667 0.333 0.437\nS 0.667 0.333 0.522\nS 0.333 0.666 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.85), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36373", "output": "3.51 3.51 3.51\n86 86 86\nCa 0.000 0.000 0.000\nC 0.598 0.598 0.598\nC 0.402 0.402 0.402"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.68), 151 cm-1(0.52), 241 cm-1(1.0), 462 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22699", "output": "4.00 4.00 5.79\n90 90 90\nBi 0.000 0.500 0.717\nBi 0.500 0.000 0.283\nO 0.000 0.000 0.500\nO 0.500 0.500 0.500\nF 0.000 0.000 -0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.13), 332 cm-1(1.0), 352 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8369", "output": "5.64 5.64 6.84\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\nSe 0.379 0.375 0.250\nSe 0.125 0.621 0.750\nSe 0.625 0.129 0.750\nSe 0.871 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaB2Se6.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.12), 90 cm-1(0.13), 533 cm-1(0.73), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12141", "output": "6.88 6.88 10.30\n90 90 111\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.000\nB 0.614 0.386 0.000\nB 0.386 0.614 0.000\nB 0.886 0.114 0.500\nB 0.114 0.886 0.500\nSe 0.601 0.601 0.860\nSe 0.101 0.101 0.640\nSe 0.107 0.524 0.904\nSe 0.607 0.024 0.596\nSe 0.476 0.893 0.096\nSe 0.524 0.107 0.904\nSe 0.976 0.393 0.404\nSe 0.899 0.899 0.360\nSe 0.399 0.399 0.140\nSe 0.893 0.476 0.096\nSe 0.024 0.607 0.596\nSe 0.393 0.976 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBeSe2.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 492 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70868", "output": "3.58 3.58 6.02\n90 90 90\nMg 0.500 0.500 0.914\nBe 0.000 0.000 0.439\nSe 0.000 0.000 0.803\nSe 0.500 0.500 0.344"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.22), 382 cm-1(0.3), 593 cm-1(0.06), 673 cm-1(0.15), 784 cm-1(0.16), 955 cm-1(0.92), 985 cm-1(0.99), 1005 cm-1(1.0), 1085 cm-1(0.34), 1116 cm-1(0.39), 1176 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34621", "output": "5.15 5.15 6.83\n99 99 96\nSi 0.446 0.188 0.572\nSi 0.812 0.554 0.428\nSi 0.996 0.998 0.765\nSi 0.002 0.004 0.235\nO 0.241 0.210 0.733\nO 0.531 0.469 0.500\nO 0.014 0.707 0.634\nO 0.913 0.288 0.321\nO 0.790 0.759 0.267\nO 0.019 0.981 0.000\nO 0.712 0.087 0.679\nO 0.293 0.986 0.366"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiIO3.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.36), 342 cm-1(0.42), 402 cm-1(0.27), 432 cm-1(0.31), 714 cm-1(1.0), 774 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55606", "output": "5.21 5.84 9.34\n90 90 90\nLi 0.977 0.414 0.481\nLi 0.977 0.086 0.981\nLi 0.477 0.586 0.519\nLi 0.477 0.914 0.019\nI 0.512 0.422 0.181\nI 0.012 0.578 0.819\nI 0.512 0.078 0.681\nI 0.012 0.922 0.319\nO 0.191 0.832 0.873\nO 0.691 0.332 0.627\nO 0.691 0.168 0.127\nO 0.191 0.668 0.373\nO 0.180 0.528 0.650\nO 0.173 0.143 0.426\nO 0.673 0.857 0.574\nO 0.180 0.972 0.150\nO 0.680 0.028 0.850\nO 0.680 0.472 0.350\nO 0.673 0.643 0.074\nO 0.173 0.357 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH4Cl2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.2), 151 cm-1(0.2), 181 cm-1(0.18), 221 cm-1(0.32), 392 cm-1(1.0), 623 cm-1(0.12), 1568 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27170", "output": "3.68 5.65 5.65\n99 95 95\nMn 0.000 0.000 0.000\nH 0.837 0.602 0.229\nH 0.163 0.771 0.398\nH 0.163 0.398 0.771\nH 0.837 0.229 0.602\nCl 0.445 0.754 0.754\nCl 0.555 0.246 0.246\nO -0.000 0.754 0.246\nO 0.000 0.246 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3Se2S4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.52), 392 cm-1(0.74), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28550", "output": "3.23 3.23 27.81\n90 90 120\nMo 0.333 0.667 0.116\nMo 0.333 0.667 0.578\nMo 0.667 0.333 0.347\nSe 0.333 0.667 0.408\nSe 0.333 0.667 0.286\nS 0.667 0.333 0.060\nS 0.667 0.333 0.522\nS 0.667 0.333 0.171\nS 0.667 0.333 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KH4O2F.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 161 cm-1(0.27), 241 cm-1(0.23), 261 cm-1(0.18), 653 cm-1(0.46), 704 cm-1(1.0), 774 cm-1(0.65), 844 cm-1(0.1), 1638 cm-1(0.08), 1688 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37782", "output": "4.09 5.13 8.78\n90 90 90\nK 0.500 0.608 0.500\nK 0.500 0.392 0.000\nH 0.308 0.902 0.180\nH 0.692 0.902 0.180\nH 0.000 0.227 0.290\nH 0.000 0.138 0.463\nH 0.308 0.098 0.680\nH 0.692 0.098 0.680\nH 0.000 0.773 0.790\nH 0.000 0.862 0.963\nO 0.500 0.797 0.213\nO 0.000 0.293 0.396\nO 0.500 0.203 0.713\nO 0.000 0.707 0.896\nF 0.000 0.093 0.110\nF 0.000 0.907 0.610"}, {"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: 231 cm-1(1.0), 342 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28643", "output": "3.35 3.35 37.94\n89 90 120\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.520\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.326\nSe 0.333 0.667 0.702\nSe 0.333 0.667 0.238\nSe 0.333 0.667 0.613\nS 0.667 0.333 0.054\nS 0.667 0.333 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UH2O4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.3), 472 cm-1(1.0), 553 cm-1(0.38), 724 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29830", "output": "5.57 5.29 6.02\n90 113 90\nU -0.000 0.500 0.500\nU 0.000 0.000 0.000\nH 0.524 0.306 0.638\nH 0.476 0.806 0.862\nH 0.476 0.694 0.362\nH 0.524 0.194 0.138\nO 0.346 0.313 0.642\nO 0.654 0.813 0.858\nO 0.654 0.687 0.358\nO 0.346 0.187 0.142\nO 0.145 0.774 0.811\nO 0.855 0.274 0.689\nO 0.855 0.226 0.189\nO 0.145 0.726 0.311"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdGeAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.24), 191 cm-1(0.58), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8076", "output": "6.04 6.04 7.15\n114 114 90\nCd 0.750 0.250 0.500\nCd 0.500 0.500 0.000\nGe 0.000 0.000 0.000\nGe 0.250 0.750 0.500\nAs 0.349 0.875 0.250\nAs 0.625 0.651 0.750\nAs 0.901 0.375 0.250\nAs 0.125 0.099 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2Be2O5.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 251 cm-1(0.25), 563 cm-1(0.61), 955 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37329", "output": "3.61 3.61 6.79\n90 90 90\nTb 0.000 0.000 0.000\nTb 0.000 0.000 0.500\nBe 0.500 0.500 0.267\nBe 0.500 0.500 0.733\nO 0.500 0.000 0.222\nO 0.500 0.000 0.778\nO 0.000 0.500 0.222\nO 0.000 0.500 0.778\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP.\nThe space group number is: 216.\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-1393", "output": "3.89 3.89 3.89\n60 60 60\nGa 0.000 0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSiO4.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.17), 372 cm-1(0.17), 452 cm-1(0.11), 844 cm-1(1.0), 925 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47823", "output": "5.38 5.38 12.10\n90 90 119\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.333\nLi 0.000 0.000 0.667\nFe -0.000 0.500 0.833\nFe 0.500 0.500 0.167\nFe 0.500 -0.000 0.500\nSi -0.000 0.500 0.333\nSi 0.500 0.500 0.667\nSi 0.500 -0.000 0.000\nO 0.815 0.606 0.259\nO 0.791 0.606 0.741\nO 0.394 0.185 0.075\nO 0.394 0.209 0.592\nO 0.606 0.791 0.592\nO 0.209 0.815 0.925\nO 0.209 0.394 0.741\nO 0.185 0.394 0.259\nO 0.791 0.185 0.925\nO 0.185 0.791 0.408\nO 0.606 0.815 0.075\nO 0.815 0.209 0.408"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PdCl4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.51), 312 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35401", "output": "7.18 7.18 4.30\n90 90 90\nRb 0.500 0.000 0.500\nRb 0.000 0.500 0.500\nPd 0.000 0.000 0.000\nCl 0.230 0.230 0.000\nCl 0.770 0.770 0.000\nCl 0.230 0.770 0.000\nCl 0.770 0.230 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2P2WO8.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.2), 352 cm-1(0.34), 452 cm-1(0.22), 503 cm-1(0.11), 603 cm-1(0.18), 754 cm-1(1.0), 884 cm-1(0.2), 1015 cm-1(0.66), 1136 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48191", "output": "5.83 4.88 10.10\n90 90 90\nLi 0.731 0.685 0.444\nLi 0.731 0.315 0.944\nLi 0.731 0.272 0.265\nLi 0.731 0.728 0.765\nP 0.231 0.392 0.420\nP 0.231 0.608 0.920\nP 0.731 0.827 0.089\nP 0.731 0.173 0.589\nW 0.231 0.185 0.732\nW 0.231 0.815 0.232\nO 0.731 0.924 0.947\nO 0.731 0.076 0.447\nO 0.731 0.480 0.608\nO 0.731 0.520 0.108\nO 0.523 0.030 0.668\nO 0.523 0.970 0.168\nO 0.436 0.451 0.850\nO 0.231 0.559 0.069\nO 0.231 0.914 0.889\nO 0.231 0.086 0.389\nO 0.231 0.441 0.569\nO 0.938 0.970 0.168\nO 0.025 0.451 0.850\nO 0.025 0.549 0.350\nO 0.436 0.549 0.350\nO 0.938 0.030 0.668"}, {"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-8397", "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 0.857 0.875 0.250\nS 0.625 0.143 0.750\nS 0.393 0.375 0.250\nS 0.125 0.607 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaPrO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 261 cm-1(1.0), 332 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2829", "output": "4.81 4.81 6.48\n111 111 90\nNa 0.875 0.125 0.750\nNa 0.125 0.875 0.250\nPr 0.625 0.375 0.250\nPr 0.375 0.625 0.750\nO 0.154 0.404 0.308\nO 0.404 0.154 0.808\nO 0.596 0.846 0.192\nO 0.846 0.596 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCd2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.39), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2754", "output": "4.38 4.38 7.29\n90 90 120\nSr 0.000 0.000 0.000\nCd 0.333 0.667 0.364\nCd 0.667 0.333 0.636\nP 0.667 0.333 0.250\nP 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.1), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29859", "output": "3.09 3.09 4.30\n90 89 120\nFe 0.000 0.928 -0.000\nH 0.334 0.595 0.556\nH 0.666 0.261 0.444\nO 0.333 0.595 0.784\nO 0.667 0.261 0.216"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6MoW3Se2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.9), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28866", "output": "3.50 3.50 37.70\n90 89 120\nTe 0.333 0.667 0.326\nTe 0.333 0.667 0.709\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.611\nMo 0.667 0.333 0.278\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.660\nSe 0.667 0.333 0.054\nSe 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 975 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25055", "output": "2.51 3.34 3.34\n81 67 67\nC 0.180 0.639 0.000\nC 0.820 0.361 -0.000\nC 0.820 -0.000 0.361\nC 0.180 0.000 0.639"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHClO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.3), 201 cm-1(0.26), 332 cm-1(0.81), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51680", "output": "3.86 3.86 9.84\n90 90 120\nCa 0.667 0.333 0.501\nCa 0.333 0.667 0.001\nH 0.000 0.000 0.332\nH 0.000 0.000 0.832\nCl 0.667 0.333 0.184\nCl 0.333 0.667 0.684\nO 0.000 0.000 0.432\nO 0.000 0.000 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWO6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.23), 332 cm-1(0.19), 623 cm-1(1.0), 714 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8388", "output": "5.26 5.38 5.28\n90 119 119\nMo 0.002 0.467 0.504\nW 0.974 0.967 0.004\nO 0.868 0.698 0.198\nO 0.025 0.200 0.695\nO 0.868 0.205 0.118\nO 0.446 0.196 0.270\nO 0.450 0.701 0.619\nO 0.016 0.695 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuO.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0), 503 cm-1(0.82), 593 cm-1(0.82), 663 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50229", "output": "3.38 4.91 4.92\n90 90 110\nLi 0.269 0.538 0.250\nLi 0.731 0.462 0.750\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nO 0.150 0.301 0.750\nO 0.850 0.699 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8392", "output": "2.83 2.83 9.23\n72 90 120\nNi -0.001 0.000 0.502\nNi -0.003 -0.001 0.002\nO 0.736 0.475 0.394\nO 0.593 0.191 0.111\nO 0.261 0.525 0.611\nO 0.401 0.808 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KYS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 261 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36115", "output": "4.03 4.03 7.65\n74 74 60\nK 0.500 0.500 0.500\nY 0.000 0.000 0.000\nS 0.735 0.735 0.796\nS 0.265 0.265 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2GeF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.22), 291 cm-1(0.26), 322 cm-1(0.39), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22718", "output": "5.85 5.85 4.76\n90 90 120\nRb 0.333 0.667 0.700\nRb 0.667 0.333 0.300\nGe 0.000 0.000 0.000\nF 0.850 0.150 0.783\nF 0.850 0.699 0.783\nF 0.301 0.150 0.783\nF 0.150 0.850 0.217\nF 0.150 0.301 0.217\nF 0.699 0.850 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCu3Se4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 181 cm-1(0.17), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2328", "output": "5.69 5.69 5.69\n90 90 90\nNb 0.000 0.000 0.000\nCu 0.500 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.000 0.500 0.000\nSe 0.252 0.252 0.252\nSe 0.748 0.748 0.252\nSe 0.748 0.252 0.748\nSe 0.252 0.748 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ReH9.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 452 cm-1(0.09), 1809 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31597", "output": "9.48 9.48 5.50\n90 90 119\nK 0.592 0.000 0.000\nK 0.408 0.408 0.000\nK 0.000 0.592 0.000\nK 0.263 0.000 0.500\nK 0.737 0.737 0.500\nK 0.000 0.263 0.500\nRe 0.000 0.000 0.000\nRe 0.333 0.667 0.500\nRe 0.667 0.333 0.500\nH 0.220 0.531 0.725\nH 0.310 0.780 0.275\nH 0.469 0.690 0.275\nH 0.469 0.690 0.725\nH 0.310 0.780 0.725\nH 0.220 0.531 0.275\nH 0.780 0.310 0.275\nH 0.531 0.220 0.275\nH 0.635 0.141 0.500\nH 0.531 0.220 0.725\nH 0.690 0.469 0.275\nH 0.859 0.494 0.500\nH 0.871 -0.000 0.781\nH 0.365 0.506 0.500\nH 0.494 0.859 0.500\nH 0.141 0.635 0.500\nH 0.690 0.469 0.725\nH 0.129 0.129 0.219\nH -0.000 0.871 0.219\nH -0.000 0.871 0.781\nH 0.129 0.129 0.781\nH 0.871 -0.000 0.219\nH 0.000 0.179 0.000\nH 0.821 0.821 0.000\nH 0.179 0.000 0.000\nH 0.506 0.365 0.500\nH 0.780 0.310 0.725"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNO3.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53146", "output": "4.53 4.53 4.53\n76 76 76\nK 0.500 0.500 0.500\nN 0.000 0.000 0.000\nO 0.000 0.773 0.227\nO 0.227 -0.000 0.773\nO 0.773 0.227 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MnF6.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.19), 322 cm-1(0.08), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57571", "output": "5.69 5.69 9.23\n90 90 119\nK 0.000 0.000 0.898\nK 0.000 0.000 0.398\nK 0.667 0.333 0.626\nK 0.333 0.667 0.126\nMn 0.667 0.333 0.243\nMn 0.333 0.667 0.743\nF 0.644 0.822 0.634\nF 0.356 0.178 0.134\nF 0.822 0.644 0.134\nF 0.178 0.822 0.634\nF 0.484 0.516 0.860\nF 0.032 0.516 0.860\nF 0.968 0.484 0.360\nF 0.178 0.356 0.634\nF 0.484 0.968 0.860\nF 0.516 0.484 0.360\nF 0.516 0.032 0.360\nF 0.822 0.178 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SnTeO6.\nThe space group number is: 34.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.81), 302 cm-1(0.3), 382 cm-1(0.17), 422 cm-1(0.52), 472 cm-1(0.32), 543 cm-1(0.84), 583 cm-1(1.0), 633 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45327", "output": "4.92 5.26 8.66\n90 90 90\nLi 0.000 0.000 0.307\nLi 0.500 0.500 0.807\nLi 0.500 0.000 0.188\nLi 0.000 0.500 0.688\nSn 0.500 0.000 0.596\nSn 0.000 0.500 0.096\nTe 0.000 0.000 0.905\nTe 0.500 0.500 0.405\nO 0.211 0.688 0.912\nO 0.289 0.188 0.412\nO 0.266 0.665 0.252\nO 0.789 0.312 0.912\nO 0.234 0.165 0.752\nO 0.710 0.339 0.573\nO 0.734 0.335 0.252\nO 0.290 0.661 0.573\nO 0.711 0.812 0.412\nO 0.790 0.839 0.073\nO 0.766 0.835 0.752\nO 0.210 0.161 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 121 cm-1(1.0), 161 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37079", "output": "4.25 4.25 8.09\n74 74 59\nSm 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.737 0.737 0.790\nSe 0.263 0.263 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCu4S4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.07), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4041", "output": "5.46 5.46 6.57\n114 114 90\nTi 0.000 0.000 0.000\nCu 0.500 0.000 0.000\nCu 0.000 0.500 -0.000\nCu 0.259 0.259 0.517\nCu 0.741 0.741 0.483\nS 0.882 0.882 0.251\nS 0.631 0.118 0.749\nS 0.118 0.631 0.749\nS 0.369 0.369 0.251"}, {"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(0.84), 181 cm-1(0.42), 211 cm-1(1.0), 332 cm-1(0.32), 352 cm-1(0.42), 412 cm-1(0.97), 462 cm-1(0.92), 613 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12193", "output": "5.59 5.20 7.46\n132 112 89\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: LiVF4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.07), 241 cm-1(0.55), 332 cm-1(0.43), 372 cm-1(0.26), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43636", "output": "5.54 5.54 5.54\n107 107 113\nLi 0.488 0.488 0.000\nLi 0.238 0.738 0.500\nV 0.011 0.011 -0.000\nV 0.761 0.261 0.500\nF 0.713 0.013 0.700\nF 0.313 0.013 0.300\nF 0.788 0.488 0.300\nF 0.238 0.438 0.200\nF 0.763 0.963 0.200\nF 0.763 0.563 0.800\nF 0.238 0.038 0.800\nF 0.188 0.488 0.700"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSi2O6.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 342 cm-1(0.21), 533 cm-1(0.28), 834 cm-1(1.0), 874 cm-1(0.22), 1055 cm-1(0.47), 1106 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47085", "output": "5.35 5.59 5.39\n90 119 90\nLi 0.000 0.667 0.000\nFe 0.500 0.667 0.000\nSi -0.000 0.332 0.500\nSi 0.500 0.001 0.500\nO 0.634 0.835 0.787\nO 0.154 0.499 0.787\nO 0.242 0.167 0.484\nO 0.758 0.167 0.516\nO 0.846 0.499 0.213\nO 0.366 0.835 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBr.\nThe space group number is: 138.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.57), 181 cm-1(1.0), 231 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12103", "output": "4.24 4.24 12.46\n90 90 90\nAu 0.000 0.000 0.000\nAu 0.500 0.000 0.500\nAu 0.000 0.500 0.500\nAu 0.500 0.500 0.000\nBr 0.250 0.250 0.160\nBr 0.250 0.250 0.660\nBr 0.750 0.750 0.340\nBr 0.750 0.750 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuO2.\nThe space group number is: 194.\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-8259", "output": "2.88 2.88 11.40\n90 90 119\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nCu 0.667 0.333 0.750\nCu 0.333 0.667 0.250\nO 0.333 0.667 0.415\nO 0.667 0.333 0.915\nO 0.333 0.667 0.085\nO 0.667 0.333 0.585"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Si4O11.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.1), 392 cm-1(0.21), 422 cm-1(0.31), 462 cm-1(0.29), 543 cm-1(0.44), 764 cm-1(0.1), 824 cm-1(0.08), 894 cm-1(0.91), 985 cm-1(1.0), 1085 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12160", "output": "5.35 5.24 9.47\n85 96 59\nAl 0.312 0.375 -0.000\nAl 0.688 0.625 0.000\nSi 0.266 0.746 0.702\nSi 0.734 0.254 0.298\nSi 0.912 0.453 0.701\nSi 0.088 0.547 0.299\nO 0.901 0.415 0.368\nO 0.099 0.585 0.632\nO 0.440 0.339 0.368\nO 0.560 0.661 0.632\nO 0.616 0.393 0.125\nO 0.948 0.477 0.874\nO 0.038 0.107 0.676\nO 0.384 0.607 0.875\nO 0.500 -0.000 0.000\nO 0.052 0.523 0.126\nO 0.962 0.893 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiH3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.21), 1095 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51376", "output": "5.06 5.06 5.06\n90 90 90\nBa 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nH 0.000 0.500 0.500\nH 0.500 0.500 0.000\nH 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3W2Se.\nThe space group number is: 156.\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-28818", "output": "3.51 3.51 37.79\n90 90 119\nTe 0.333 0.667 0.327\nTe 0.333 0.667 0.708\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.611\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.278\nW 0.667 0.333 0.659\nSe 0.667 0.333 0.054\nSe 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VRhO4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.07), 312 cm-1(0.17), 472 cm-1(1.0), 533 cm-1(0.24), 734 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42957", "output": "5.46 5.46 5.46\n73 106 64\nV 0.264 0.236 0.500\nV 0.014 0.986 0.000\nRh 0.745 0.755 0.500\nRh 0.495 0.505 0.000\nO 0.575 0.234 0.809\nO 0.027 0.770 0.797\nO 0.016 0.294 0.691\nO 0.480 0.818 0.703\nO 0.016 0.675 0.309\nO 0.480 0.223 0.297\nO 0.956 0.234 0.191\nO 0.432 0.770 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfTaNO3.\nThe space group number is: 25.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.22), 332 cm-1(0.25), 392 cm-1(0.12), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35892", "output": "3.53 3.57 5.26\n90 90 90\nHf 0.000 0.000 0.240\nTa 0.500 0.500 0.760\nN 0.500 0.000 0.931\nO 0.000 0.500 0.571\nO 0.500 0.000 0.441\nO 0.000 0.500 0.057"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiV2CrO10.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.12), 211 cm-1(0.16), 241 cm-1(0.18), 362 cm-1(0.12), 492 cm-1(1.0), 854 cm-1(0.41), 965 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30358", "output": "6.63 6.63 4.16\n90 90 90\nTi 0.750 0.250 0.500\nV 0.250 0.250 0.644\nV 0.750 0.750 0.356\nCr 0.250 0.750 0.500\nO 0.045 0.750 0.270\nO 0.250 0.250 0.255\nO 0.250 0.545 0.730\nO 0.250 0.955 0.730\nO 0.455 0.750 0.270\nO 0.518 0.250 0.743\nO 0.750 0.018 0.257\nO 0.750 0.482 0.257\nO 0.750 0.750 0.745\nO 0.982 0.250 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O3F9.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.1), 171 cm-1(0.14), 261 cm-1(0.28), 352 cm-1(0.44), 372 cm-1(0.61), 412 cm-1(0.81), 442 cm-1(1.0), 482 cm-1(0.53), 623 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42804", "output": "5.11 5.30 8.82\n74 90 61\nV 0.716 0.530 0.249\nV 0.495 0.970 0.501\nV 0.271 0.510 0.747\nV 0.030 0.990 0.003\nO 0.537 0.750 0.375\nO 0.408 0.757 0.084\nO 0.415 0.743 0.666\nF 0.929 0.744 0.574\nF 0.922 0.756 0.176\nF 0.971 0.265 0.123\nF 0.580 0.244 0.326\nF 0.577 0.245 0.931\nF 0.486 0.235 0.627\nF 0.017 0.750 0.875\nF 0.072 0.255 0.819\nF 0.074 0.256 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiS2.\nThe space group number is: 166.\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-30564", "output": "5.75 5.75 5.75\n34 34 34\nNi 0.000 0.000 0.000\nS 0.595 0.595 0.595\nS 0.405 0.405 0.405"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmSnAu.\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-7779", "output": "4.81 4.81 4.81\n60 60 60\nSm 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: HfFeCl6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.23), 171 cm-1(0.36), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5476", "output": "6.21 6.21 11.68\n90 90 120\nHf 0.333 0.667 0.750\nHf 0.667 0.333 0.250\nFe 0.000 0.000 0.750\nFe 0.000 0.000 0.250\nCl 0.665 0.682 0.871\nCl 0.017 0.335 0.871\nCl 0.318 0.983 0.871\nCl 0.017 0.682 0.629\nCl 0.335 0.017 0.371\nCl 0.682 0.665 0.371\nCl 0.983 0.318 0.371\nCl 0.682 0.017 0.129\nCl 0.983 0.665 0.129\nCl 0.335 0.318 0.129\nCl 0.665 0.983 0.629\nCl 0.318 0.335 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3BiTe3.\nThe space group number is: 198.\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-58993", "output": "10.29 10.29 10.29\n90 90 90\nK 0.574 0.574 0.574\nK 0.926 0.426 0.074\nK 0.074 0.926 0.426\nK 0.426 0.074 0.926\nK 0.330 0.330 0.330\nK 0.170 0.670 0.830\nK 0.830 0.170 0.670\nK 0.670 0.830 0.170\nK 0.819 0.819 0.819\nK 0.681 0.181 0.319\nK 0.319 0.681 0.181\nK 0.181 0.319 0.681\nBi 0.540 0.460 0.960\nBi 0.040 0.040 0.040\nBi 0.460 0.960 0.540\nBi 0.960 0.540 0.460\nTe 0.769 0.121 0.998\nTe 0.731 0.879 0.498\nTe 0.269 0.379 0.002\nTe 0.121 0.998 0.769\nTe 0.231 0.621 0.502\nTe 0.502 0.231 0.621\nTe 0.621 0.502 0.231\nTe 0.879 0.498 0.731\nTe 0.002 0.269 0.379\nTe 0.379 0.002 0.269\nTe 0.998 0.769 0.121\nTe 0.498 0.731 0.879"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.05), 513 cm-1(0.08), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4471", "output": "4.74 4.74 4.74\n97 97 97\nK 0.500 0.500 0.500\nP 0.000 0.000 0.000\nF 0.794 0.076 0.724\nF 0.076 0.724 0.794\nF 0.276 0.206 0.924\nF 0.924 0.276 0.206\nF 0.206 0.924 0.276\nF 0.724 0.794 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2TeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 362 cm-1(1.0), 432 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3333", "output": "3.94 3.94 6.84\n106 106 90\nTb 0.661 0.661 0.323\nTb 0.339 0.339 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: NaZnAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 231 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18895", "output": "4.47 4.47 4.47\n60 60 60\nNa 0.750 0.750 0.750\nZn 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: BiBr3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29558", "output": "6.84 7.17 7.17\n119 99 99\nBi 0.000 0.834 0.166\nBi -0.000 0.166 0.834\nBr 0.258 0.922 0.585\nBr 0.742 0.415 0.078\nBr 0.258 0.585 0.922\nBr 0.742 0.078 0.415\nBr 0.264 0.246 0.246\nBr 0.736 0.754 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbAuO2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.11), 141 cm-1(0.13), 281 cm-1(0.4), 372 cm-1(0.59), 492 cm-1(1.0), 523 cm-1(0.58), 573 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36847", "output": "3.67 5.58 6.90\n86 82 88\nPb 0.325 0.507 0.257\nPb 0.675 0.493 0.743\nAu -0.000 -0.000 0.500\nAu 0.000 0.000 0.000\nO 0.217 0.311 0.564\nO 0.887 0.180 0.249\nO 0.113 0.820 0.751\nO 0.783 0.689 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSi2N3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.06), 412 cm-1(0.17), 442 cm-1(0.19), 503 cm-1(0.32), 754 cm-1(0.88), 794 cm-1(1.0), 874 cm-1(0.34), 1065 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10472", "output": "4.91 5.51 5.51\n119 90 90\nNa 0.485 0.663 0.663\nNa 0.985 0.337 0.337\nSi 0.012 0.016 0.675\nSi 0.512 0.984 0.325\nSi 0.512 0.325 0.984\nSi 0.012 0.675 0.016\nN 0.968 0.771 0.771\nN 0.468 0.229 0.229\nN 0.360 0.656 0.093\nN 0.360 0.093 0.656\nN 0.860 0.907 0.344\nN 0.860 0.344 0.907"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbRuF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.06), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2718", "output": "5.11 5.11 5.11\n97 97 97\nRb 0.500 0.500 0.500\nRu 0.000 0.000 0.000\nF 0.262 0.262 0.919\nF 0.262 0.919 0.262\nF 0.738 0.081 0.738\nF 0.738 0.738 0.081\nF 0.081 0.738 0.738\nF 0.919 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuCl3.\nThe space group number is: 151.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.41), 161 cm-1(0.41), 251 cm-1(0.86), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29651", "output": "5.97 5.97 17.16\n90 90 120\nRu 0.558 0.117 0.167\nRu 0.883 0.442 0.500\nRu 0.558 0.442 0.833\nRu 0.225 0.450 0.167\nRu 0.550 0.775 0.500\nRu 0.225 0.775 0.833\nCl 0.546 0.437 0.088\nCl 0.892 0.437 0.245\nCl 0.563 0.108 0.421\nCl 0.238 0.129 0.246\nCl 0.217 0.763 0.578\nCl 0.871 0.109 0.579\nCl 0.563 0.454 0.579\nCl 0.237 0.454 0.912\nCl 0.891 0.129 0.088\nCl 0.546 0.783 0.245\nCl 0.238 0.109 0.754\nCl 0.217 0.454 0.422\nCl 0.871 0.762 0.421\nCl 0.546 0.108 0.912\nCl 0.891 0.762 0.912\nCl 0.546 0.763 0.755\nCl 0.892 0.454 0.755\nCl 0.237 0.783 0.088"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeTeCl7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.22), 312 cm-1(1.0), 392 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27256", "output": "6.42 8.29 9.79\n85 77 82\nFe 0.498 0.117 0.120\nFe 0.760 0.543 0.567\nTe 0.946 0.500 0.091\nTe 0.191 0.930 0.549\nCl 0.319 0.177 0.576\nCl 0.731 0.337 0.715\nCl 0.660 0.486 0.374\nCl 0.552 0.758 0.664\nCl 0.099 0.599 0.509\nCl 0.646 0.623 0.001\nCl 0.059 0.748 0.134\nCl 0.975 0.918 0.776\nCl 0.401 0.047 0.939\nCl 0.490 0.906 0.278\nCl 0.290 0.329 0.220\nCl 0.837 0.171 0.066\nCl 0.179 0.475 0.870\nCl 0.914 0.046 0.434"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 362 cm-1(0.98), 442 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28544", "output": "3.24 3.24 19.19\n85 90 120\nMo 0.446 0.892 0.009\nW 0.220 0.441 0.685\nW 0.667 0.334 0.347\nSe 0.303 0.607 0.437\nSe 0.364 0.728 0.257\nS 0.807 0.613 0.928\nS 0.581 0.162 0.603\nS 0.752 0.504 0.090\nS 0.526 0.052 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBr.\nThe space group number is: 63.\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-79269", "output": "4.34 5.04 6.56\n90 109 90\nTl 0.612 0.250 0.224\nTl 0.388 0.750 0.776\nBr 0.133 0.750 0.266\nBr 0.867 0.250 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe4.\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-29135", "output": "3.44 3.44 36.43\n90 89 120\nTe 0.667 0.333 0.042\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.144\nTe 0.667 0.333 0.521\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.281\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.326\nSe 0.333 0.667 0.704\nSe 0.333 0.667 0.237\nSe 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.38), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18430", "output": "4.76 4.76 4.76\n34 34 34\nFe 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2GeF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.23), 322 cm-1(0.63), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22360", "output": "6.00 6.00 6.00\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nGe 0.000 0.000 0.000\nF 0.217 0.783 0.783\nF 0.217 0.783 0.217\nF 0.783 0.217 0.783\nF 0.783 0.217 0.217\nF 0.783 0.783 0.217\nF 0.217 0.217 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 342 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28565", "output": "3.35 3.35 29.23\n89 90 120\nTe 0.333 0.667 0.409\nTe 0.333 0.667 0.279\nMo 0.334 0.667 0.115\nMo 0.667 0.333 0.344\nW 0.333 0.666 0.583\nSe 0.666 0.333 0.525\nSe 0.666 0.333 0.640\nS 0.667 0.334 0.063\nS 0.667 0.334 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 39.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.79), 70 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8179", "output": "4.16 4.16 5.81\n90 90 89\nSn 0.247 0.747 0.754\nSn 0.747 0.247 0.246\nS 0.729 0.229 0.761\nS 0.229 0.729 0.239"}, {"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: 221 cm-1(1.0), 271 cm-1(0.71), 342 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28739", "output": "3.35 3.35 26.56\n90 90 120\nTe 0.333 0.666 0.827\nTe 0.332 0.666 0.684\nMo 0.334 0.667 0.008\nMo 0.333 0.666 0.493\nMo 0.667 0.334 0.246\nMo 0.666 0.333 0.755\nSe 0.334 0.667 0.309\nSe 0.666 0.333 0.431\nSe 0.666 0.333 0.556\nSe 0.334 0.667 0.184\nS 0.667 0.334 0.951\nS 0.667 0.334 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaC.\nThe space group number is: 187.\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-36405", "output": "3.06 3.06 2.89\n90 90 119\nTa 0.000 0.000 0.000\nC 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.14), 312 cm-1(0.32), 352 cm-1(0.22), 543 cm-1(0.28), 583 cm-1(0.24), 925 cm-1(1.0), 955 cm-1(0.66), 1015 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40696", "output": "5.50 7.40 8.00\n90 90 90\nLi 0.364 0.488 0.235\nLi 0.364 0.988 0.265\nLi 0.864 0.012 0.735\nLi 0.864 0.512 0.765\nMn 0.981 0.791 0.074\nMn 0.981 0.291 0.426\nMn 0.481 0.709 0.574\nMn 0.481 0.209 0.926\nP 0.500 0.753 0.958\nP 0.500 0.253 0.542\nP 0.000 0.747 0.458\nP 0.000 0.247 0.042\nO 0.618 0.946 0.944\nO 0.330 0.715 0.810\nO 0.330 0.215 0.690\nO 0.618 0.446 0.556\nO 0.853 0.762 0.625\nO 0.723 0.124 0.537\nO 0.223 0.876 0.463\nO 0.353 0.738 0.125\nO 0.118 0.554 0.444\nO 0.830 0.785 0.310\nO 0.830 0.285 0.190\nO 0.118 0.054 0.056\nO 0.853 0.262 0.875\nO 0.223 0.376 0.037\nO 0.353 0.238 0.375\nO 0.723 0.624 0.963"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeO.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 704 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22522", "output": "2.71 2.71 2.71\n60 60 60\nBe 0.000 0.000 0.000\nO 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV4OF11.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.3), 221 cm-1(0.19), 261 cm-1(0.19), 302 cm-1(0.15), 322 cm-1(0.13), 392 cm-1(0.84), 452 cm-1(1.0), 482 cm-1(0.96), 513 cm-1(0.69), 593 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43672", "output": "5.03 5.40 7.43\n95 90 90\nLi 0.002 0.590 0.193\nV 0.002 0.004 0.506\nV 0.504 0.499 0.503\nV 0.482 0.486 0.998\nV 0.008 0.023 0.001\nO 0.197 0.303 0.051\nF 0.297 0.800 0.077\nF 0.316 0.185 0.438\nF 0.371 0.508 0.748\nF 0.646 0.493 0.249\nF 0.815 0.684 0.958\nF 0.686 0.183 0.926\nF 0.179 0.677 0.424\nF 0.820 0.318 0.567\nF 0.876 0.993 0.250\nF 0.686 0.816 0.559\nF 0.129 0.983 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VS2.\nThe space group number is: 194.\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-29439", "output": "3.20 3.20 12.70\n90 90 120\nV 0.000 0.000 0.000\nV 0.000 0.000 0.500\nS 0.333 0.667 0.885\nS 0.333 0.667 0.615\nS 0.667 0.333 0.115\nS 0.667 0.333 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH12Br2O6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.17), 432 cm-1(0.2), 472 cm-1(1.0), 573 cm-1(0.3), 693 cm-1(0.15), 1568 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55712", "output": "8.10 8.10 3.94\n90 90 120\nCa 0.000 0.000 0.000\nH 0.111 0.775 0.529\nH 0.225 0.336 0.529\nH 0.775 0.111 0.471\nH 0.889 0.664 0.471\nH 0.336 0.225 0.471\nH 0.664 0.889 0.529\nH 0.575 0.673 0.101\nH 0.098 0.425 0.101\nH 0.425 0.098 0.899\nH 0.902 0.327 0.899\nH 0.673 0.575 0.899\nH 0.327 0.902 0.101\nBr 0.667 0.333 0.563\nBr 0.333 0.667 0.437\nO 0.206 0.206 0.500\nO -0.000 0.303 0.000\nO 0.697 0.697 0.000\nO 0.303 -0.000 0.000\nO 0.000 0.794 0.500\nO 0.794 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBiAsO6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 221 cm-1(0.4), 241 cm-1(0.62), 312 cm-1(0.68), 362 cm-1(0.87), 412 cm-1(0.72), 452 cm-1(0.6), 593 cm-1(0.09), 663 cm-1(0.37), 714 cm-1(1.0), 814 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10913", "output": "7.05 5.16 7.49\n90 105 90\nCa 0.243 0.775 0.068\nCa 0.757 0.275 0.932\nBi 0.594 0.221 0.413\nBi 0.406 0.721 0.587\nAs 0.786 0.804 0.223\nAs 0.214 0.304 0.777\nO 0.431 0.485 0.871\nO 0.077 0.372 0.926\nO 0.316 0.999 0.367\nO 0.765 0.472 0.231\nO 0.607 0.023 0.683\nO 0.147 0.460 0.562\nO 0.684 0.499 0.633\nO 0.923 0.872 0.074\nO 0.569 0.985 0.129\nO 0.393 0.523 0.317\nO 0.235 0.972 0.769\nO 0.853 0.960 0.438"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiOs.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 462 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8005", "output": "4.83 4.83 4.83\n90 90 90\nSi 0.166 0.334 0.666\nSi 0.334 0.666 0.166\nSi 0.666 0.166 0.334\nSi 0.834 0.834 0.834\nOs 0.881 0.619 0.381\nOs 0.619 0.381 0.881\nOs 0.381 0.881 0.619\nOs 0.119 0.119 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7NbO6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.17), 231 cm-1(0.15), 302 cm-1(0.89), 382 cm-1(0.31), 422 cm-1(0.57), 513 cm-1(1.0), 553 cm-1(0.55), 593 cm-1(0.29), 633 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13357", "output": "5.54 5.54 5.86\n61 61 59\nLi 0.505 0.876 0.346\nLi 0.769 0.507 0.652\nLi 0.071 0.767 0.652\nLi 0.348 0.345 0.960\nLi 0.878 0.271 0.346\nLi 0.273 0.503 0.346\nLi 0.510 0.069 0.652\nNb -0.000 0.997 0.003\nO 0.365 0.764 0.754\nO 0.930 0.618 0.247\nO 0.206 0.927 0.247\nO 0.767 0.115 0.754\nO 0.117 0.362 0.754\nO 0.620 0.203 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCl.\nThe space group number is: 107.\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-52594", "output": "3.75 3.75 3.85\n59 59 86\nH 0.708 0.292 -0.000\nCl 0.960 0.040 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaS.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.66), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9152", "output": "7.59 7.59 5.38\n90 90 120\nNa 0.310 0.000 0.000\nNa 0.690 0.690 0.000\nNa 0.000 0.310 0.000\nNa 0.643 0.000 0.500\nNa 0.357 0.357 0.500\nNa 0.000 0.643 0.500\nS 0.000 0.000 0.301\nS 0.000 0.000 0.699\nS 0.333 0.667 0.201\nS 0.333 0.667 0.799\nS 0.667 0.333 0.799\nS 0.667 0.333 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.23), 754 cm-1(0.08), 1025 cm-1(1.0), 1116 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58370", "output": "4.90 5.07 8.16\n90 90 118\nSi 0.770 0.326 0.813\nSi 0.444 0.674 0.687\nSi 0.230 0.674 0.313\nSi 0.556 0.326 0.187\nO 0.576 0.434 0.694\nO 0.141 0.566 0.806\nO 0.424 0.566 0.194\nO 0.859 0.434 0.306\nO 0.349 0.697 0.500\nO 0.651 0.303 0.000\nO 0.283 0.000 0.250\nO 0.717 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 352 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28969", "output": "3.26 3.26 33.72\n90 90 120\nMo 0.666 0.333 0.277\nW 0.333 0.665 0.093\nW 0.334 0.667 0.467\nW 0.668 0.335 0.665\nSe 0.334 0.669 0.716\nSe 0.667 0.333 0.417\nSe 0.667 0.334 0.518\nSe 0.334 0.668 0.615\nS 0.333 0.666 0.323\nS 0.666 0.332 0.047\nS 0.666 0.332 0.139\nS 0.333 0.666 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2TeO6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 241 cm-1(0.14), 392 cm-1(1.0), 442 cm-1(0.41), 492 cm-1(0.28), 593 cm-1(0.34), 673 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43915", "output": "9.20 9.20 5.37\n90 90 120\nSm 0.391 -0.000 0.000\nSm 0.728 -0.000 0.500\nSm -0.000 0.391 0.000\nSm 0.272 0.272 0.500\nSm -0.000 0.728 0.500\nSm 0.609 0.609 0.000\nTe 0.000 0.000 0.000\nTe 0.333 0.667 0.513\nTe 0.667 0.333 0.487\nO 0.869 0.805 0.787\nO 0.533 0.767 0.727\nO 0.131 0.936 0.213\nO 0.233 0.766 0.727\nO 0.409 0.545 0.303\nO 0.135 0.591 0.303\nO 0.234 0.467 0.727\nO 0.865 0.455 0.697\nO 0.766 0.233 0.273\nO 0.064 0.195 0.213\nO 0.936 0.131 0.787\nO 0.455 0.865 0.303\nO 0.545 0.409 0.697\nO 0.591 0.135 0.697\nO 0.467 0.234 0.273\nO 0.195 0.064 0.787\nO 0.767 0.533 0.273\nO 0.805 0.869 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.21), 462 cm-1(0.15), 543 cm-1(0.23), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10181", "output": "4.94 4.94 7.14\n90 90 90\nGe 0.667 0.667 0.500\nGe 0.833 0.167 0.750\nGe 0.167 0.833 0.250\nGe 0.333 0.333 0.000\nO 0.816 0.777 0.287\nO 0.184 0.223 0.787\nO 0.777 0.816 0.713\nO 0.277 0.684 0.037\nO 0.223 0.184 0.213\nO 0.316 0.723 0.463\nO 0.684 0.277 0.963\nO 0.723 0.316 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MoO5.\nThe space group number is: 79.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.85), 312 cm-1(1.0), 342 cm-1(0.74), 392 cm-1(0.63), 462 cm-1(0.54), 593 cm-1(1.0), 663 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52944", "output": "4.21 5.05 5.05\n79 114 114\nLi 0.811 0.413 0.215\nLi 0.596 0.785 0.411\nLi 0.400 0.217 0.588\nLi 0.184 0.590 0.784\nMo 0.953 0.001 1.000\nO 0.292 0.366 0.187\nO 0.105 0.814 0.364\nO 0.927 0.188 0.635\nO 0.740 0.637 0.813\nO 0.518 0.001 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 362 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7683", "output": "3.75 3.75 6.80\n90 90 90\nHo 0.500 0.000 0.773\nHo 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: Tl2SnCl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.4), 151 cm-1(0.93), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3879", "output": "7.05 7.05 7.05\n60 60 60\nTl 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nCl 0.247 0.753 0.753\nCl 0.247 0.753 0.247\nCl 0.753 0.247 0.753\nCl 0.753 0.247 0.247\nCl 0.753 0.753 0.247\nCl 0.247 0.247 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbFeSb.\nThe space group number is: 216.\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-1684", "output": "4.22 4.22 4.22\n60 59 60\nNb 0.000 0.000 0.000\nFe 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFe2P2O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.19), 261 cm-1(0.27), 472 cm-1(0.19), 543 cm-1(0.42), 623 cm-1(0.28), 824 cm-1(0.81), 854 cm-1(0.77), 925 cm-1(0.69), 945 cm-1(1.0), 975 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46739", "output": "4.84 5.15 5.90\n86 107 102\nLi 0.337 0.342 -0.020\nFe -0.014 0.227 0.355\nFe 0.995 0.762 0.648\nP 0.340 0.815 0.231\nP 0.655 0.171 0.775\nO 0.198 0.635 0.406\nO 0.305 0.133 0.679\nO 0.244 0.085 0.206\nO 0.252 0.676 -0.013\nO 0.738 0.310 0.020\nO 0.751 0.906 0.797\nO 0.687 0.868 0.335\nO 0.798 0.357 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSiO4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.1), 271 cm-1(0.3), 342 cm-1(0.38), 372 cm-1(0.25), 482 cm-1(0.87), 563 cm-1(0.21), 794 cm-1(1.0), 864 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47734", "output": "5.29 8.19 5.29\n103 53 88\nLi 0.779 0.131 0.576\nLi -0.055 0.631 0.910\nCo 0.295 0.493 0.034\nCo 0.041 0.993 0.788\nSi 0.432 0.253 0.358\nSi 0.605 0.753 0.685\nO 0.458 0.300 0.056\nO 0.786 0.154 0.220\nO 0.182 0.123 0.500\nO 0.296 0.430 0.664\nO 0.256 0.800 0.758\nO 0.566 0.654 0.940\nO 0.877 0.623 0.305\nO 0.734 0.930 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 231 cm-1(0.62), 543 cm-1(0.2), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34260", "output": "5.61 5.61 5.61\n89 89 89\nRb 0.807 0.374 0.374\nRb 0.374 0.807 0.374\nRb 0.374 0.374 0.807\nRb 0.806 0.806 0.806\nC 0.089 0.089 0.089\nO 0.239 0.940 0.940\nO 0.238 0.238 0.238\nO 0.940 0.239 0.940\nO 0.940 0.940 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAs.\nThe space group number is: 216.\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-1372", "output": "4.05 4.05 4.05\n60 60 60\nAl 0.000 0.000 0.000\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2BeF4.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.15), 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20832", "output": "5.86 7.69 10.23\n90 90 90\nRb 0.248 0.484 0.810\nRb 0.748 0.516 0.190\nRb 0.748 0.016 0.310\nRb 0.248 0.984 0.690\nRb 0.248 0.162 0.095\nRb 0.748 0.838 0.905\nRb 0.748 0.338 0.595\nRb 0.248 0.662 0.405\nBe 0.248 0.239 0.418\nBe 0.748 0.261 0.918\nBe 0.248 0.739 0.082\nBe 0.748 0.761 0.582\nF 0.747 0.693 0.436\nF 0.247 0.307 0.564\nF 0.248 0.535 0.089\nF 0.748 0.465 0.911\nF 0.748 0.965 0.589\nF 0.248 0.035 0.411\nF 0.966 0.187 0.849\nF 0.529 0.187 0.849\nF 0.466 0.813 0.151\nF 0.466 0.313 0.349\nF 0.029 0.313 0.349\nF 0.529 0.687 0.651\nF 0.747 0.193 0.064\nF 0.029 0.813 0.151\nF 0.966 0.687 0.651\nF 0.247 0.807 0.936"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29200", "output": "3.38 3.38 36.29\n90 90 119\nTe 0.333 0.667 0.335\nTe 0.333 0.667 0.231\nMo 0.333 0.667 0.092\nMo 0.333 0.667 0.474\nMo 0.667 0.333 0.283\nW 0.667 0.333 0.654\nSe 0.333 0.667 0.700\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.138\nSe 0.667 0.333 0.519\nSe 0.333 0.667 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 533 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7693", "output": "3.25 3.25 12.24\n90 90 119\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nAu 0.667 0.333 0.750\nAu 0.333 0.667 0.250\nO 0.333 0.667 0.418\nO 0.667 0.333 0.918\nO 0.333 0.667 0.082\nO 0.667 0.333 0.582"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.47), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57777", "output": "4.44 4.44 4.44\n90 90 90\nK 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nF 0.000 0.500 0.000\nF 0.000 0.000 0.500\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCl4.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.22), 191 cm-1(0.38), 221 cm-1(0.2), 261 cm-1(1.0), 281 cm-1(0.45), 372 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5659", "output": "6.18 7.34 6.28\n90 108 90\nHf 0.750 0.335 -0.000\nHf 0.250 0.665 -0.000\nCl 0.997 0.609 0.230\nCl 0.503 0.609 0.770\nCl 0.484 0.867 0.256\nCl 0.016 0.867 0.744\nCl 0.516 0.133 0.744\nCl 0.984 0.133 0.256\nCl 0.497 0.391 0.230\nCl 0.003 0.391 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2S.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78819", "output": "5.21 5.21 5.21\n60 60 60\nK 0.250 0.250 0.250\nK 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: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.66), 352 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28970", "output": "3.31 3.31 37.47\n90 90 120\nTe 0.333 0.667 0.709\nTe 0.333 0.667 0.606\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 0.657\nSe 0.333 0.667 0.327\nSe 0.333 0.667 0.237\nS 0.667 0.333 0.053\nS 0.667 0.333 0.429\nS 0.667 0.333 0.135\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.08), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79809", "output": "5.42 5.42 5.42\n31 31 31\nNa 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nO 0.270 0.270 0.270\nO 0.730 0.730 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2InAg.\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-18586", "output": "4.64 4.64 4.64\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nAg 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBrF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.88), 131 cm-1(0.93), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38030", "output": "4.10 4.10 7.78\n90 90 90\nSn 0.500 0.000 0.812\nSn 0.000 0.500 0.188\nBr 0.000 0.500 0.653\nBr 0.500 0.000 0.347\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HAuO2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 281 cm-1(0.16), 312 cm-1(0.14), 482 cm-1(0.59), 543 cm-1(0.11), 603 cm-1(0.18), 985 cm-1(1.0), 1296 cm-1(0.26), 1347 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36785", "output": "4.09 4.67 5.45\n92 90 113\nH 0.920 0.972 0.248\nH 0.080 0.028 0.752\nAu -0.000 0.500 -0.000\nAu 0.500 0.500 0.500\nO 0.248 0.281 0.799\nO 0.951 0.723 0.703\nO 0.752 0.719 0.201\nO 0.049 0.277 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHo2F7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.25), 151 cm-1(0.32), 171 cm-1(0.51), 201 cm-1(0.52), 251 cm-1(0.62), 332 cm-1(0.41), 372 cm-1(1.0), 412 cm-1(0.88), 543 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53137", "output": "4.19 4.23 8.78\n101 91 102\nNa 0.077 0.208 0.009\nHo 0.334 0.754 0.681\nHo 0.586 0.181 0.336\nF 0.270 0.670 0.907\nF 0.412 0.235 0.607\nF 0.954 0.473 0.510\nF 0.870 0.942 0.751\nF 0.052 0.032 0.259\nF 0.498 0.701 0.409\nF 0.612 0.311 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGa2S4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 261 cm-1(0.51), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8806", "output": "5.21 5.21 6.54\n113 113 90\nZn 0.000 0.000 1.000\nGa 0.250 0.750 0.500\nGa 0.750 0.250 0.500\nS 0.144 0.614 0.758\nS 0.386 0.386 0.242\nS 0.614 0.144 0.758\nS 0.856 0.856 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3PS4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 191 cm-1(0.26), 271 cm-1(0.29), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37999", "output": "6.03 6.03 6.03\n109 109 109\nNa 0.000 0.500 0.500\nNa 0.500 0.500 -0.000\nNa 0.500 0.000 0.500\nP 0.000 0.000 0.000\nS 0.345 0.000 -0.000\nS 0.655 0.655 0.655\nS 0.000 -0.000 0.345\nS -0.000 0.345 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Se3.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 141 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1067", "output": "10.03 10.03 10.03\n24 24 24\nBi 0.400 0.400 0.400\nBi 0.600 0.600 0.600\nSe 0.000 0.000 0.000\nSe 0.213 0.213 0.213\nSe 0.787 0.787 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiRhO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.4), 322 cm-1(0.51), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1789", "output": "5.00 5.00 5.00\n35 35 35\nLi 0.500 0.500 0.500\nRh 0.000 0.000 0.000\nO 0.743 0.743 0.743\nO 0.257 0.257 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.48), 171 cm-1(0.72), 251 cm-1(1.0), 482 cm-1(0.74), 533 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49337", "output": "9.83 9.83 5.68\n90 90 120\nHo 0.358 0.228 0.242\nHo 0.130 0.358 0.742\nHo 0.228 0.870 0.742\nHo 0.772 0.130 0.242\nHo 0.870 0.642 0.242\nHo 0.642 0.772 0.742\nCu 0.000 0.000 0.196\nCu 0.000 0.000 0.696\nSi 0.333 0.667 0.329\nSi 0.667 0.333 0.829\nS 0.164 0.903 0.214\nS 0.903 0.740 0.714\nS 0.667 0.333 0.457\nS 0.333 0.667 0.957\nS 0.477 0.896 0.480\nS 0.896 0.418 0.980\nS 0.582 0.477 0.980\nS 0.097 0.260 0.214\nS 0.104 0.582 0.480\nS 0.523 0.104 0.980\nS 0.740 0.836 0.214\nS 0.418 0.523 0.480\nS 0.836 0.097 0.714\nS 0.260 0.164 0.714"}, {"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-34638", "output": "3.84 3.84 44.01\n90 90 120\nZn 0.667 0.333 0.857\nZn 0.000 0.000 0.429\nZn 0.333 0.667 0.500\nZn 0.333 0.667 0.714\nZn 0.667 0.333 0.071\nZn 0.667 0.333 0.571\nZn 0.000 0.000 1.000\nZn 0.000 0.000 0.143\nZn 0.667 0.333 0.357\nZn 0.000 0.000 0.286\nZn 0.667 0.333 0.214\nZn 0.333 0.667 0.928\nZn 0.000 0.000 0.786\nZn 0.000 0.000 0.643\nS 0.667 0.333 0.518\nS 0.000 0.000 0.946\nS 0.667 0.333 0.161\nS 0.333 0.667 0.447\nS 0.000 0.000 0.732\nS 0.000 0.000 0.089\nS 0.333 0.667 0.661\nS 0.667 0.333 0.304\nS 0.667 0.333 0.804\nS 0.667 0.333 0.018\nS 0.000 0.000 0.232\nS 0.000 0.000 0.375\nS 0.000 0.000 0.589\nS 0.333 0.667 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 332 cm-1(1.0), 523 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8706", "output": "3.57 3.57 12.11\n90 90 120\nY 0.000 0.000 0.000\nY 0.000 0.000 0.500\nAu 0.333 0.667 0.250\nAu 0.667 0.333 0.750\nO 0.333 0.667 0.082\nO 0.667 0.333 0.582\nO 0.667 0.333 0.918\nO 0.333 0.667 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI.\nThe space group number is: 186.\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-56190", "output": "4.26 4.26 7.04\n90 90 120\nCu 0.333 0.667 0.627\nCu 0.667 0.333 0.127\nI 0.333 0.667 0.998\nI 0.667 0.333 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeAs.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.38), 171 cm-1(0.32), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3012", "output": "3.83 3.83 8.89\n90 90 120\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nBe 0.333 0.667 0.750\nBe 0.667 0.333 0.250\nAs 0.667 0.333 0.750\nAs 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaS.\nThe space group number is: 194.\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-143", "output": "3.62 3.62 15.58\n90 90 120\nGa 0.333 0.667 0.671\nGa 0.667 0.333 0.171\nGa 0.667 0.333 0.329\nGa 0.333 0.667 0.829\nS 0.333 0.667 0.102\nS 0.667 0.333 0.602\nS 0.667 0.333 0.898\nS 0.333 0.667 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2SO7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.3), 181 cm-1(0.21), 221 cm-1(0.16), 261 cm-1(0.14), 422 cm-1(0.15), 472 cm-1(0.36), 563 cm-1(1.0), 683 cm-1(0.34), 915 cm-1(0.18), 945 cm-1(0.5), 985 cm-1(0.68), 1095 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21253", "output": "4.60 6.95 9.00\n90 90 90\nTe 0.745 0.320 0.700\nTe 0.245 0.680 0.800\nTe 0.245 0.680 0.200\nTe 0.745 0.320 0.300\nS 0.169 0.008 0.500\nS 0.669 0.992 0.000\nO 0.407 0.152 0.500\nO 0.907 0.848 0.000\nO 0.987 0.038 0.637\nO 0.487 0.962 0.863\nO 0.487 0.962 0.137\nO 0.987 0.038 0.363\nO 0.632 0.597 0.744\nO 0.632 0.597 0.256\nO 0.332 0.587 0.000\nO 0.132 0.403 0.756\nO 0.775 0.191 0.000\nO 0.275 0.809 0.500\nO 0.132 0.403 0.244\nO 0.832 0.413 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe space group number is: 144.\nThe infrared (IR) spectrum shows main peaks at: 683 cm-1(0.12), 1126 cm-1(0.77), 1146 cm-1(1.0), 1216 cm-1(0.28), 1246 cm-1(0.39), 1487 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30461", "output": "4.72 4.72 9.78\n89 90 120\nC 0.166 0.312 0.321\nC 0.639 0.785 0.333\nC 0.167 0.787 0.346\nC 0.880 0.713 0.679\nC 0.355 0.187 0.655\nC 0.881 0.186 0.666\nC 0.480 0.028 0.999\nC 0.954 0.500 0.012\nC 0.480 0.501 0.988\nN 0.993 0.962 0.334\nN 0.485 0.472 0.291\nN -0.000 0.467 0.334\nN 0.487 0.946 0.374\nN 0.792 0.179 0.040\nN 0.721 0.875 0.707\nN 0.800 0.667 0.001\nN 0.200 0.867 0.668\nN 0.704 0.363 0.667\nN 0.194 0.346 0.625\nN 0.321 0.181 0.958\nN 0.303 0.674 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgS.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39310", "output": "4.22 4.22 6.91\n90 90 120\nHg 0.333 0.667 1.000\nHg 0.667 0.333 0.500\nS 0.333 0.667 0.375\nS 0.667 0.333 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Si2O5.\nThe space group number is: 37.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.22), 422 cm-1(0.4), 472 cm-1(0.82), 523 cm-1(0.26), 593 cm-1(0.18), 724 cm-1(0.16), 884 cm-1(1.0), 975 cm-1(0.64), 995 cm-1(0.55), 1126 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20967", "output": "4.82 5.82 7.92\n111 90 90\nLi 0.597 0.705 0.114\nLi 0.097 0.591 0.886\nLi 0.097 0.402 0.114\nLi 0.597 0.288 0.886\nSi 0.094 0.006 0.705\nSi 0.094 0.988 0.295\nSi 0.594 0.301 0.295\nSi 0.594 0.693 0.705\nO 0.535 0.497 0.500\nO 0.931 0.764 0.726\nO 0.431 0.037 0.274\nO 0.431 0.956 0.726\nO 0.931 0.230 0.274\nO -0.003 0.735 0.141\nO -0.003 0.258 0.859\nO 0.497 0.400 0.141\nO 0.497 0.594 0.859\nO 0.035 0.997 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbO.\nThe space group number is: 71.\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-8148", "output": "4.16 5.09 5.09\n72 65 65\nRb 0.746 0.254 0.254\nRb 0.254 0.746 0.746\nO -0.000 0.627 0.373\nO 0.000 0.373 0.627"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuO.\nThe space group number is: 216.\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-36296", "output": "4.13 4.13 4.13\n60 60 60\nK 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTlTe2.\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-36124", "output": "4.41 4.41 8.52\n75 75 60\nHo 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.738 0.738 0.787\nTe 0.262 0.262 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.82), 322 cm-1(0.91), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48662", "output": "4.83 4.83 4.36\n90 90 119\nLi 0.667 0.333 0.500\nLi 0.333 0.667 0.500\nMn 0.000 0.000 0.000\nF 0.311 -0.000 0.242\nF 0.689 0.000 0.758\nF -0.000 0.311 0.242\nF 0.311 0.311 0.758\nF 0.000 0.689 0.758\nF 0.689 0.689 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th3P4.\nThe space group number is: 220.\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-9091", "output": "7.52 7.52 7.52\n109 109 109\nTh 0.250 0.625 0.375\nTh 0.375 0.250 0.625\nTh 0.125 0.750 0.875\nTh 0.875 0.125 0.750\nTh 0.625 0.375 0.250\nTh 0.750 0.875 0.125\nP 0.157 0.157 0.157\nP 0.843 0.500 -0.000\nP -0.000 0.843 0.500\nP 0.500 -0.000 0.843\nP -0.000 0.343 0.500\nP 0.500 -0.000 0.343\nP 0.343 0.500 -0.000\nP 0.657 0.657 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.44), 201 cm-1(0.38), 251 cm-1(0.17), 533 cm-1(0.22), 764 cm-1(0.24), 834 cm-1(0.43), 874 cm-1(0.86), 915 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34255", "output": "6.65 5.83 5.83\n85 108 108\nRb 0.641 0.059 0.575\nRb 0.094 0.988 0.429\nRb 0.641 0.575 0.059\nRb 0.094 0.429 0.988\nC 0.411 0.982 0.982\nO 0.325 0.879 0.172\nO 0.325 0.172 0.879\nO 0.656 0.076 0.076\nO 0.352 0.800 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAgF6.\nThe space group number is: 132.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.1), 543 cm-1(0.58), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30518", "output": "5.05 5.05 9.41\n90 90 90\nNb 0.000 0.000 0.750\nNb 0.000 0.000 0.250\nAg 0.500 0.500 0.500\nAg 0.500 0.500 0.000\nF 0.194 0.806 0.605\nF 0.806 0.194 0.605\nF 0.806 0.806 0.395\nF 0.194 0.194 0.395\nF 0.273 0.727 0.250\nF 0.727 0.727 0.750\nF 0.273 0.273 0.750\nF 0.727 0.273 0.250\nF 0.194 0.194 0.105\nF 0.194 0.806 0.895\nF 0.806 0.194 0.895\nF 0.806 0.806 0.105"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Se5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 131 cm-1(0.86), 191 cm-1(0.41), 251 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4912", "output": "6.62 6.99 17.71\n90 90 90\nK 0.882 0.586 0.007\nK 0.382 0.914 0.993\nK 0.118 0.086 0.493\nK 0.618 0.414 0.507\nK 0.091 0.259 0.839\nK 0.591 0.241 0.161\nK 0.909 0.759 0.661\nK 0.409 0.741 0.339\nSe 0.588 0.743 0.166\nSe 0.080 0.146 0.125\nSe 0.580 0.354 0.875\nSe 0.397 0.424 0.987\nSe 0.420 0.854 0.625\nSe 0.897 0.076 0.013\nSe 0.088 0.757 0.834\nSe 0.920 0.646 0.375\nSe 0.412 0.243 0.334\nSe 0.757 0.131 0.349\nSe 0.243 0.631 0.151\nSe 0.743 0.869 0.849\nSe 0.103 0.576 0.487\nSe 0.257 0.369 0.651\nSe 0.028 0.874 0.208\nSe 0.528 0.626 0.792\nSe 0.972 0.374 0.292\nSe 0.472 0.126 0.708\nSe 0.912 0.257 0.666\nSe 0.603 0.924 0.513"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.5), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36308", "output": "5.37 5.37 6.58\n114 114 90\nBe 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nAs 0.125 0.604 0.750\nAs 0.396 0.375 0.250\nAs 0.854 0.875 0.250\nAs 0.625 0.146 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgV2O6.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.58), 302 cm-1(1.0), 332 cm-1(0.53), 392 cm-1(0.19), 472 cm-1(0.25), 613 cm-1(0.26), 975 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8263", "output": "5.46 5.17 5.54\n89 119 90\nMg 0.438 0.513 0.876\nV 0.937 0.013 0.874\nV 0.061 0.513 0.122\nO 0.220 0.270 0.993\nO 0.773 0.756 0.993\nO 0.773 0.270 0.993\nO 0.220 0.756 0.993\nO 0.770 0.014 0.540\nO 0.234 0.513 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPrS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 221 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1804", "output": "7.70 7.70 7.70\n31 31 31\nK 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nS 0.738 0.738 0.738\nS 0.262 0.262 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdTe.\nThe space group number is: 186.\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-7757", "output": "4.64 4.64 7.64\n90 90 120\nCd 0.333 0.667 0.001\nCd 0.667 0.333 0.501\nTe 0.333 0.667 0.374\nTe 0.667 0.333 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnF4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 191 cm-1(0.5), 271 cm-1(0.4), 362 cm-1(0.22), 422 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9444", "output": "4.28 5.87 7.58\n90 106 90\nBa 0.855 0.963 0.710\nBa 0.145 0.463 0.290\nZn 0.411 0.499 0.822\nZn 0.589 0.999 0.178\nF 0.923 0.509 0.847\nF 0.077 0.009 0.153\nF 0.471 0.825 0.943\nF 0.529 0.325 0.057\nF 0.700 0.205 0.400\nF 0.300 0.705 0.600\nF 0.671 0.728 0.341\nF 0.329 0.228 0.659"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3FeS6.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.62), 261 cm-1(0.29), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59785", "output": "5.79 5.79 11.60\n90 90 120\nNb 0.667 0.333 0.496\nNb 0.333 0.667 0.996\nNb 0.000 0.000 0.500\nNb 0.000 0.000 0.000\nNb 0.667 0.333 0.004\nNb 0.333 0.667 0.504\nFe 0.333 0.667 0.250\nFe 0.667 0.333 0.750\nS 0.337 0.332 0.863\nS 0.332 0.994 0.363\nS 0.663 0.668 0.363\nS 0.337 0.006 0.637\nS 0.668 0.663 0.637\nS 0.663 0.994 0.137\nS 0.994 0.332 0.637\nS 0.006 0.668 0.137\nS 0.994 0.663 0.863\nS 0.332 0.337 0.137\nS 0.668 0.006 0.863\nS 0.006 0.337 0.363"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2TeS2.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 312 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12741", "output": "7.15 7.15 7.18\n119 119 90\nGa 0.884 0.161 0.322\nGa 0.411 0.188 0.822\nGa 0.438 0.161 0.322\nGa 0.411 0.634 0.822\nTe 0.247 0.747 0.494\nTe -0.003 -0.003 -0.006\nS 0.636 0.379 0.273\nS 0.144 0.386 0.773\nS 0.629 0.386 0.773\nS 0.636 0.894 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43663", "output": "3.30 5.32 3.30\n108 60 108\nLi 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nO 0.245 0.736 0.245\nO 0.755 0.264 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KP.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.17), 101 cm-1(0.42), 151 cm-1(1.0), 231 cm-1(0.38), 342 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10123", "output": "6.07 6.49 11.23\n90 90 90\nK 0.398 0.382 0.915\nK 0.898 0.118 0.085\nK 0.602 0.882 0.585\nK 0.102 0.618 0.415\nK 0.668 0.661 0.222\nK 0.168 0.839 0.778\nK 0.332 0.161 0.278\nK 0.832 0.339 0.722\nP 0.169 0.685 0.105\nP 0.669 0.815 0.895\nP 0.831 0.185 0.395\nP 0.331 0.315 0.605\nP 0.904 0.577 0.972\nP 0.404 0.923 0.028\nP 0.096 0.077 0.528\nP 0.596 0.423 0.472"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCdF3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.39), 181 cm-1(0.64), 271 cm-1(1.0), 291 cm-1(0.9), 352 cm-1(0.68), 372 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9595", "output": "6.04 6.04 6.04\n57 57 57\nNa 0.291 0.291 0.291\nNa 0.791 0.791 0.791\nCd 0.003 0.003 0.003\nCd 0.503 0.503 0.503\nF 0.109 0.390 0.702\nF 0.390 0.702 0.109\nF 0.702 0.109 0.390\nF 0.202 0.890 0.609\nF 0.609 0.202 0.890\nF 0.890 0.609 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3VO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.12), 261 cm-1(0.09), 784 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22711", "output": "5.94 5.94 5.94\n129 129 73\nNa 0.500 0.500 0.000\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nV 0.000 0.000 0.000\nO 0.695 0.096 0.000\nO 0.305 0.305 0.401\nO 0.904 0.904 0.599\nO 0.096 0.695 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPrGeSe4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 281 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10884", "output": "6.92 7.07 8.92\n90 107 90\nK 0.255 0.495 0.062\nK 0.745 0.995 0.938\nPr 0.231 0.498 0.554\nPr 0.769 -0.002 0.446\nGe 0.218 0.968 0.315\nGe 0.782 0.468 0.685\nSe 0.009 0.244 0.279\nSe 0.965 0.724 0.265\nSe 0.582 0.463 0.855\nSe 0.418 0.963 0.145\nSe 0.424 0.910 0.581\nSe 0.576 0.410 0.419\nSe 0.035 0.224 0.735\nSe 0.991 0.744 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 111 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29714", "output": "4.48 4.48 14.89\n90 90 120\nAg 0.000 0.000 0.323\nAg 0.667 0.333 0.428\nAg 0.333 0.667 0.928\nAg 0.000 0.000 0.823\nI 0.000 0.000 0.017\nI 0.667 0.333 0.233\nI 0.333 0.667 0.733\nI 0.000 0.000 0.517"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4TiS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.46), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40477", "output": "5.84 6.74 5.84\n64 90 115\nLi 0.500 0.000 0.000\nLi 0.000 0.000 0.500\nLi 0.717 0.434 0.283\nLi 0.283 0.566 0.717\nTi 0.000 0.000 0.000\nS 0.346 0.244 0.101\nS 0.654 0.756 0.346\nS 0.899 0.244 0.654\nS 0.101 0.756 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuO2F.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.48), 412 cm-1(1.0), 513 cm-1(0.19), 995 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30510", "output": "4.28 5.17 5.17\n96 90 90\nAu 0.000 0.724 0.724\nAu 0.500 0.276 0.276\nO 0.716 0.038 0.772\nO 0.216 0.962 0.228\nO 0.284 0.772 0.038\nO 0.784 0.228 0.962\nF 0.750 0.626 0.374\nF 0.250 0.374 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnO2.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.16), 171 cm-1(0.27), 221 cm-1(0.65), 251 cm-1(1.0), 492 cm-1(0.88), 523 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9587", "output": "5.94 5.94 6.80\n90 90 120\nBa 0.654 0.654 0.000\nBa -0.000 0.346 0.667\nBa 0.346 -0.000 0.333\nZn 0.412 -0.000 0.833\nZn -0.000 0.412 0.167\nZn 0.588 0.588 0.500\nO 0.125 0.702 0.958\nO 0.577 0.875 0.625\nO 0.298 0.423 0.292\nO 0.702 0.125 0.042\nO 0.423 0.298 0.708\nO 0.875 0.577 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2BeSiO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.19), 352 cm-1(0.19), 392 cm-1(0.22), 503 cm-1(0.76), 543 cm-1(0.48), 563 cm-1(0.42), 603 cm-1(0.27), 653 cm-1(0.36), 724 cm-1(0.64), 884 cm-1(1.0), 915 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34322", "output": "4.90 4.90 6.11\n90 90 90\nLi 0.682 0.682 0.000\nLi 0.804 0.196 0.750\nLi 0.318 0.318 0.500\nLi 0.196 0.804 0.250\nBe 0.680 0.680 0.500\nBe 0.320 0.320 0.000\nSi 0.179 0.821 0.750\nSi 0.821 0.179 0.250\nO 0.716 0.344 0.468\nO 0.656 0.284 0.032\nO 0.155 0.220 0.220\nO 0.845 0.780 0.720\nO 0.780 0.845 0.280\nO 0.284 0.656 0.968\nO 0.220 0.155 0.780\nO 0.344 0.716 0.532"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeHO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 332 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29824", "output": "3.84 6.21 6.21\n151 90 90\nFe 0.246 0.680 0.320\nFe 0.746 0.320 0.680\nH 0.449 0.017 0.983\nH 0.949 0.983 0.017\nO 0.246 0.303 0.697\nO 0.746 0.697 0.303\nO 0.244 0.072 0.928\nO 0.744 0.928 0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO3.\nThe space group number is: 185.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 121 cm-1(0.38), 211 cm-1(0.26), 342 cm-1(0.3), 724 cm-1(0.21), 834 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30621", "output": "6.40 6.40 10.06\n90 90 120\nTe 0.663 0.000 0.499\nTe 0.663 0.663 0.999\nTe 0.000 0.337 0.999\nTe -0.000 0.663 0.499\nTe 0.337 0.337 0.499\nTe 0.337 0.000 0.999\nO 0.000 0.250 0.169\nO -0.000 0.750 0.669\nO 0.250 0.250 0.669\nO 0.250 0.000 0.169\nO 0.537 0.000 0.337\nO 0.537 0.537 0.837\nO -0.000 0.463 0.837\nO 0.000 0.537 0.337\nO 0.000 0.000 0.431\nO 0.463 0.000 0.837\nO 0.750 0.750 0.169\nO 0.000 0.000 0.931\nO 0.333 0.667 0.043\nO 0.667 0.333 0.543\nO 0.333 0.667 0.543\nO 0.667 0.333 0.043\nO 0.463 0.463 0.337\nO 0.750 0.000 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCl3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.31), 231 cm-1(0.69), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5227", "output": "6.52 6.52 6.52\n52 52 52\nFe 0.667 0.667 0.667\nFe 0.333 0.333 0.333\nCl 0.568 0.925 0.279\nCl 0.925 0.279 0.568\nCl 0.721 0.432 0.075\nCl 0.075 0.721 0.432\nCl 0.432 0.075 0.721\nCl 0.279 0.568 0.925"}, {"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(0.13), 221 cm-1(0.12), 452 cm-1(0.07), 583 cm-1(0.08), 894 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34773", "output": "6.54 6.54 6.54\n90 90 90\nNa 0.070 0.070 0.070\nNa 0.430 0.930 0.570\nNa 0.570 0.430 0.930\nNa 0.930 0.570 0.430\nCl 0.414 0.414 0.414\nCl 0.086 0.586 0.914\nCl 0.914 0.086 0.586\nCl 0.586 0.914 0.086\nO 0.501 0.299 0.594\nO 0.299 0.594 0.501\nO 0.001 0.201 0.406\nO 0.406 0.001 0.201\nO 0.999 0.701 0.094\nO 0.701 0.094 0.999\nO 0.094 0.999 0.701\nO 0.799 0.906 0.499\nO 0.594 0.501 0.299\nO 0.201 0.406 0.001\nO 0.499 0.799 0.906\nO 0.906 0.499 0.799"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbIO6.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.21), 291 cm-1(0.2), 462 cm-1(1.0), 593 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54507", "output": "5.54 5.54 12.26\n90 90 120\nRb 0.000 0.000 0.000\nRb 0.000 0.000 0.500\nPb 0.667 0.333 0.250\nPb 0.333 0.667 0.750\nI 0.333 0.667 0.250\nI 0.667 0.333 0.750\nO 0.039 0.639 0.158\nO 0.639 0.600 0.658\nO 0.600 0.961 0.158\nO 0.039 0.400 0.342\nO 0.961 0.361 0.658\nO 0.400 0.361 0.842\nO 0.639 0.039 0.842\nO 0.361 0.400 0.158\nO 0.961 0.600 0.842\nO 0.400 0.039 0.658\nO 0.600 0.639 0.342\nO 0.361 0.961 0.342"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCoO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.96), 362 cm-1(0.91), 392 cm-1(0.75), 412 cm-1(0.39), 492 cm-1(1.0), 533 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12053", "output": "2.85 5.69 8.86\n90 90 60\nMn 0.999 0.501 1.000\nMn 0.501 0.249 0.500\nCo 0.501 0.749 0.500\nCo 0.999 0.001 0.000\nO 0.662 0.837 0.105\nO 0.330 0.669 0.893\nO 0.164 0.586 0.395\nO 0.838 0.913 0.605\nO 0.170 0.081 0.393\nO 0.667 0.332 0.108\nO 0.336 0.164 0.895\nO 0.833 0.418 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.47), 201 cm-1(0.26), 281 cm-1(0.8), 523 cm-1(1.0), 583 cm-1(0.84), 704 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9161", "output": "4.87 4.87 7.56\n90 90 90\nTe 0.980 0.980 0.500\nTe 0.520 0.480 0.750\nTe 0.480 0.520 0.250\nTe 0.020 0.020 0.000\nO 0.749 0.859 0.309\nO 0.251 0.141 0.809\nO 0.859 0.749 0.691\nO 0.359 0.751 0.059\nO 0.141 0.251 0.191\nO 0.249 0.641 0.441\nO 0.751 0.359 0.941\nO 0.641 0.249 0.559"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VOF3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.29), 241 cm-1(0.32), 302 cm-1(0.22), 342 cm-1(0.28), 402 cm-1(0.6), 492 cm-1(1.0), 573 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46901", "output": "5.61 5.61 5.17\n88 91 118\nLi 0.343 0.957 0.759\nLi 0.061 0.657 0.275\nLi 0.957 0.343 0.741\nLi 0.657 0.061 0.225\nV 0.613 0.613 0.750\nV 0.351 0.351 0.250\nO 0.296 0.509 0.939\nO 0.509 0.296 0.561\nF 0.736 0.999 0.886\nF 0.994 0.271 0.388\nF 0.480 0.734 0.423\nF 0.734 0.480 0.077\nF 0.999 0.736 0.614\nF 0.271 0.994 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2SnHgTe4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 101 cm-1(0.82), 161 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56397", "output": "7.07 7.07 7.07\n105 105 117\nTl -0.000 0.500 0.500\nTl 0.500 0.000 0.500\nSn 0.000 0.000 0.000\nHg 0.500 0.500 -0.000\nTe 0.423 0.423 0.368\nTe 0.577 0.945 0.000\nTe 0.945 0.577 -0.000\nTe 0.055 0.055 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnPbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 653 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37338", "output": "4.11 4.11 4.11\n90 90 90\nSn 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaF2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.2), 131 cm-1(1.0), 322 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14258", "output": "4.45 7.71 6.01\n90 90 90\nBa 0.500 0.167 0.750\nBa 0.000 0.333 0.250\nBa 0.000 0.667 0.750\nBa 0.500 0.833 0.250\nF 0.500 0.500 0.500\nF 0.500 0.500 0.000\nF 0.000 0.333 0.750\nF 0.500 0.167 0.250\nF 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.500 0.833 0.750\nF 0.000 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgSb.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.43), 151 cm-1(0.36), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2529", "output": "4.63 4.63 7.65\n90 90 90\nNa 0.000 0.500 0.359\nNa 0.500 0.000 0.641\nMg 0.000 0.000 0.000\nMg 0.500 0.500 0.000\nSb 0.000 0.500 0.772\nSb 0.500 0.000 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KGeBr3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.14), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36927", "output": "5.54 5.54 5.54\n87 88 88\nK 0.951 0.962 0.959\nGe 0.476 0.488 0.486\nBr 0.504 0.017 0.515\nBr 0.005 0.516 0.514\nBr 0.504 0.517 0.015"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IF7.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.22), 362 cm-1(0.51), 583 cm-1(1.0), 653 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22533", "output": "5.26 5.26 8.85\n90 90 110\nI 0.497 0.497 0.500\nI 0.997 0.997 0.000\nF 0.383 0.632 0.330\nF 0.632 0.383 0.670\nF 0.313 0.313 0.000\nF 0.813 0.813 0.500\nF 0.660 0.822 0.899\nF 0.822 0.660 0.101\nF 0.160 0.322 0.601\nF 0.322 0.160 0.399\nF 0.906 0.270 0.896\nF 0.270 0.906 0.104\nF 0.406 0.770 0.604\nF 0.770 0.406 0.396\nF 0.132 0.883 0.830\nF 0.883 0.132 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBaP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 191 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40763", "output": "5.16 5.16 5.16\n60 60 60\nK 0.250 0.250 0.250\nBa 0.500 0.500 0.500\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeS.\nThe space group number is: 225.\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-13886", "output": "4.04 4.04 5.69\n90 90 90\nCe 0.000 0.500 0.250\nCe 0.500 0.000 0.750\nS 0.500 0.000 0.250\nS 0.000 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 1075 cm-1(0.1), 1246 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28374", "output": "2.37 2.37 9.48\n89 90 120\nC 0.000 0.000 0.916\nC -0.000 -0.000 0.084\nN 0.667 0.333 0.463\nN 0.333 0.667 0.537\nN 0.667 0.333 0.864\nN 0.333 0.667 0.136"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SnBr6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.95), 111 cm-1(0.2), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56060", "output": "7.46 7.46 7.46\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nBr 0.750 0.250 0.250\nBr 0.250 0.750 0.750\nBr 0.250 0.250 0.750\nBr 0.750 0.250 0.750\nBr 0.750 0.750 0.250\nBr 0.250 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNd2HO3.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 231 cm-1(0.83), 291 cm-1(0.72), 342 cm-1(0.37), 422 cm-1(0.11), 492 cm-1(0.26), 744 cm-1(0.32), 824 cm-1(0.62), 985 cm-1(0.61), 1437 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8605", "output": "3.50 3.69 6.85\n105 104 89\nLi 0.000 0.000 0.000\nNd 0.364 0.364 0.728\nNd 0.636 0.636 0.272\nH 0.500 -0.000 0.000\nO -0.000 0.500 0.000\nO 0.824 0.824 0.648\nO 0.176 0.176 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnS4.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.16), 211 cm-1(1.0), 291 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40157", "output": "11.71 11.71 3.93\n90 90 120\nCa 0.000 0.000 0.000\nCa 0.333 0.667 0.500\nCa 0.667 0.333 0.500\nCa 0.710 0.710 0.500\nCa 0.290 0.000 0.500\nCa 0.000 0.290 0.500\nSn 0.341 0.341 0.000\nSn 0.659 0.000 0.000\nSn 0.000 0.659 0.000\nS 0.199 0.445 0.000\nS 0.754 0.555 0.000\nS 0.801 0.246 0.000\nS 0.445 0.199 0.000\nS 0.000 0.523 0.500\nS 0.827 -0.000 0.500\nS 0.477 0.477 0.500\nS -0.000 0.827 0.500\nS 0.246 0.801 0.000\nS 0.173 0.173 0.500\nS 0.523 0.000 0.500\nS 0.555 0.754 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.19), 241 cm-1(1.0), 302 cm-1(0.45), 442 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28915", "output": "3.26 3.26 32.76\n90 90 120\nMo 0.332 0.664 0.470\nMo 0.668 0.336 0.281\nW 0.333 0.666 0.085\nW 0.667 0.334 0.666\nSe 0.334 0.668 0.718\nSe 0.666 0.332 0.033\nSe 0.667 0.334 0.138\nSe 0.333 0.666 0.614\nS 0.335 0.670 0.329\nS 0.665 0.330 0.423\nS 0.665 0.331 0.517\nS 0.335 0.669 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2CdS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.39), 171 cm-1(1.0), 251 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13354", "output": "7.43 7.43 7.43\n110 110 106\nNd 0.114 0.750 0.864\nNd 0.250 0.614 0.364\nNd 0.386 0.250 0.636\nNd 0.750 0.886 0.136\nCd 0.625 0.375 0.250\nCd 0.875 0.125 0.750\nS 0.007 0.880 0.513\nS 0.120 0.134 0.127\nS 0.380 0.507 0.013\nS 0.493 0.007 0.873\nS 0.634 0.620 0.627\nS 0.507 0.993 0.373\nS 0.866 0.493 0.987\nS 0.993 0.366 0.487"}, {"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(0.43), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29196", "output": "3.44 3.44 37.43\n89 89 120\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.522\nTe 0.333 0.667 0.229\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.278\nW 0.333 0.667 0.473\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.700\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.139\nSe 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAs.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37905", "output": "3.39 3.39 5.61\n90 90 120\nB 0.333 0.667 0.375\nB 0.667 0.333 0.875\nAs 0.333 0.667 0.000\nAs 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2AsAu.\nThe space group number is: 225.\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-23440", "output": "5.38 5.38 5.38\n60 60 60\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nAs 0.250 0.250 0.250\nAu 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCdF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.41), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7644", "output": "4.42 4.42 4.42\n90 90 90\nK 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.38), 322 cm-1(1.0), 533 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22712", "output": "4.87 4.87 4.42\n89 90 59\nLi 0.333 0.333 0.500\nLi 0.667 0.667 0.500\nV 0.000 1.000 0.000\nF 0.000 0.686 0.245\nF 0.314 0.686 0.755\nF 0.686 -0.000 0.755\nF 0.314 1.000 0.245\nF 0.686 0.314 0.245\nF 0.000 0.314 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTlO.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.35), 211 cm-1(0.14), 302 cm-1(1.0), 342 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40474", "output": "6.11 3.59 12.03\n90 69 90\nNa 0.369 0.000 0.399\nNa 0.275 0.000 0.103\nNa 0.264 0.500 0.911\nNa 0.809 0.500 0.098\nTl 0.550 0.000 0.618\nTl 0.760 0.000 0.897\nTl 0.055 0.500 0.628\nTl 0.911 0.500 0.357\nO 0.021 0.000 0.001\nO 0.967 0.000 0.489\nO 0.513 0.500 0.027\nO 0.509 0.500 0.471"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaAs.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3054", "output": "5.12 5.12 7.91\n90 90 90\nRb 0.000 0.500 0.373\nRb 0.500 0.000 0.627\nCa 0.500 0.500 0.000\nCa 0.000 0.000 0.000\nAs 0.500 0.000 0.187\nAs 0.000 0.500 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.16), 161 cm-1(1.0), 271 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33845", "output": "8.89 8.89 3.73\n90 90 120\nSm 0.333 0.667 0.750\nSm 0.667 0.333 0.250\nCl 0.204 0.408 0.250\nCl 0.592 0.796 0.250\nCl 0.204 0.796 0.250\nCl 0.796 0.592 0.750\nCl 0.408 0.204 0.750\nCl 0.796 0.204 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KYGeS4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.54), 191 cm-1(0.56), 231 cm-1(1.0), 362 cm-1(0.55), 392 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40428", "output": "6.50 6.67 8.55\n90 107 90\nK 0.739 0.994 0.937\nK 0.261 0.494 0.063\nY 0.230 0.508 0.552\nY 0.770 0.008 0.448\nGe 0.779 0.474 0.678\nGe 0.221 0.974 0.322\nS 0.576 0.471 0.842\nS 0.032 0.233 0.723\nS 0.989 0.746 0.706\nS 0.436 0.906 0.576\nS 0.564 0.406 0.424\nS 0.011 0.246 0.294\nS 0.968 0.733 0.277\nS 0.424 0.971 0.158"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCu3S4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.29), 281 cm-1(0.1), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2274", "output": "5.39 5.39 5.39\n90 90 90\nV 0.000 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nS 0.761 0.239 0.761\nS 0.239 0.761 0.761\nS 0.761 0.761 0.239\nS 0.239 0.239 0.239"}, {"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: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28675", "output": "3.22 3.22 34.11\n90 90 120\nMo 0.333 0.667 0.097\nMo 0.667 0.333 0.658\nW 0.333 0.667 0.469\nW 0.667 0.333 0.279\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.325\nS 0.333 0.667 0.704\nS 0.667 0.333 0.051\nS 0.667 0.333 0.142\nS 0.333 0.667 0.233\nS 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 513 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29863", "output": "5.48 5.48 4.48\n35 35 33\nNi 0.943 0.057 -0.000\nH 0.609 0.724 0.224\nH 0.276 0.391 0.776\nO 0.610 0.724 0.443\nO 0.276 0.390 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2S2O9.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.65), 603 cm-1(0.42), 734 cm-1(0.66), 814 cm-1(1.0), 945 cm-1(0.41), 995 cm-1(0.19), 1246 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28388", "output": "4.20 4.44 8.53\n94 90 118\nB 0.823 0.004 0.853\nB 0.819 0.996 0.147\nS 0.490 0.336 0.728\nS 0.155 0.664 0.272\nO 0.635 0.336 0.579\nO 0.299 0.664 0.421\nO 0.498 0.667 0.791\nO 0.831 0.333 0.209\nO 0.685 0.262 0.859\nO 0.423 0.738 0.141\nO 0.094 0.075 0.727\nO 0.019 0.925 0.273\nO 0.961 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlInS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 161 cm-1(1.0), 201 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8539", "output": "7.78 7.78 7.78\n29 29 29\nTl 0.000 0.000 0.000\nIn 0.500 0.500 0.500\nS 0.768 0.768 0.768\nS 0.232 0.232 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51010", "output": "3.59 3.59 4.82\n90 89 119\nCa 0.000 0.940 0.000\nH 0.334 0.607 0.557\nH 0.666 0.273 0.443\nO 0.334 0.607 0.760\nO 0.666 0.273 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.06), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4507", "output": "4.25 4.25 4.25\n80 80 80\nK 0.005 0.005 0.005\nN 0.434 0.434 0.434\nO 0.565 0.165 0.565\nO 0.565 0.565 0.165\nO 0.165 0.565 0.565"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgO2.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 281 cm-1(0.13), 342 cm-1(0.73), 402 cm-1(0.26), 563 cm-1(0.68), 593 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50345", "output": "5.95 5.95 6.80\n89 90 120\nBa 0.000 0.655 0.167\nBa 0.345 0.345 0.500\nBa 0.655 0.000 0.833\nMg 0.000 0.575 0.667\nMg 0.425 0.425 0.000\nMg 0.575 0.000 0.333\nO 0.297 0.868 0.540\nO 0.132 0.429 0.873\nO 0.571 0.703 0.206\nO 0.429 0.132 0.127\nO 0.703 0.571 0.794\nO 0.868 0.297 0.461"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbP2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.15), 543 cm-1(0.15), 884 cm-1(0.38), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40905", "output": "4.96 8.59 7.16\n90 108 90\nLi 0.179 0.206 0.660\nLi 0.821 0.706 0.340\nNb 0.206 0.555 0.723\nNb 0.794 0.055 0.277\nP 0.406 0.880 0.540\nP 0.216 0.265 0.078\nP 0.784 0.765 0.922\nP 0.594 0.380 0.460\nO 0.787 0.524 0.498\nO 0.766 0.228 0.493\nO 0.615 0.879 0.421\nO 0.390 0.117 0.082\nO 0.412 0.392 0.231\nO 0.588 0.892 0.769\nO 0.213 0.024 0.502\nO 0.385 0.379 0.579\nO 0.234 0.728 0.507\nO 0.857 0.844 0.122\nO 0.143 0.344 0.878\nO 0.042 0.735 0.856\nO 0.610 0.617 0.918\nO 0.958 0.235 0.144"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BClO2F4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.16), 864 cm-1(1.0), 965 cm-1(0.36), 1075 cm-1(0.46), 1226 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33679", "output": "5.15 5.15 9.57\n86 93 56\nB 0.410 0.450 0.516\nB 0.550 0.590 0.016\nCl 0.885 0.672 0.751\nCl 0.328 0.115 0.251\nO 0.133 0.361 0.810\nO 0.858 0.923 0.818\nO 0.639 0.867 0.310\nO 0.077 0.142 0.318\nF 0.143 0.715 0.564\nF 0.498 0.642 0.863\nF 0.285 0.857 0.064\nF 0.358 0.502 0.363\nF 0.426 0.177 0.561\nF 0.681 0.432 0.563\nF 0.823 0.574 0.061\nF 0.568 0.319 0.063"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiS2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0), 553 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-137", "output": "5.59 5.47 6.19\n116 116 90\nSi 0.750 -0.000 -0.000\nSi 0.250 -0.000 -0.000\nS 0.881 0.667 0.763\nS 0.119 0.333 0.237\nS 0.619 0.904 0.237\nS 0.381 0.096 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSnAu.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.28), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18847", "output": "4.70 4.70 7.47\n90 90 120\nTb 0.000 0.000 0.757\nTb 0.000 0.000 0.257\nSn 0.667 0.333 0.031\nSn 0.333 0.667 0.531\nAu 0.333 0.667 0.928\nAu 0.667 0.333 0.428"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbErSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1723", "output": "8.27 8.27 8.27\n29 29 29\nRb 0.000 0.000 0.000\nEr 0.500 0.500 0.500\nSe 0.232 0.232 0.232\nSe 0.768 0.768 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\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-1702", "output": "3.84 3.84 3.84\n60 60 60\nZn 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: ZnSbF5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 191 cm-1(0.58), 241 cm-1(0.63), 281 cm-1(0.52), 332 cm-1(0.46), 392 cm-1(0.85), 462 cm-1(0.42), 482 cm-1(0.37), 533 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11321", "output": "5.30 5.03 8.05\n91 76 101\nZn 0.384 0.557 0.222\nZn 0.733 0.574 0.781\nSb 0.043 0.083 0.014\nSb 0.480 0.073 0.514\nF 0.071 0.840 0.789\nF 0.784 -0.023 0.345\nF 0.606 0.876 0.686\nF 0.818 0.257 0.902\nF 0.351 0.326 0.842\nF 0.785 0.394 0.558\nF 0.635 0.741 0.027\nF 0.320 0.658 0.455\nF 0.059 0.482 0.135\nF 0.417 0.179 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmI3.\nThe space group number is: 194.\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-33847", "output": "10.49 10.49 4.07\n90 90 120\nSm 0.333 0.667 0.750\nSm 0.667 0.333 0.250\nI 0.205 0.409 0.250\nI 0.591 0.795 0.250\nI 0.205 0.795 0.250\nI 0.795 0.591 0.750\nI 0.409 0.205 0.750\nI 0.795 0.205 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SNF.\nThe space group number is: 114.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(0.6), 573 cm-1(0.37), 623 cm-1(0.19), 663 cm-1(0.3), 1075 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14396", "output": "9.14 9.14 4.17\n90 90 90\nS 0.287 0.474 0.415\nS 0.713 0.526 0.415\nS 0.474 0.713 0.585\nS 0.526 0.287 0.585\nS 0.974 0.787 0.915\nS 0.213 0.974 0.085\nS 0.787 0.026 0.085\nS 0.026 0.213 0.915\nN 0.616 0.630 0.666\nN 0.130 0.116 0.166\nN 0.884 0.130 0.834\nN 0.116 0.870 0.834\nN 0.870 0.884 0.166\nN 0.384 0.370 0.666\nN 0.370 0.616 0.334\nN 0.630 0.384 0.334\nF 0.982 0.332 0.205\nF 0.018 0.668 0.205\nF 0.668 0.982 0.795\nF 0.832 0.482 0.705\nF 0.482 0.168 0.295\nF 0.518 0.832 0.295\nF 0.332 0.018 0.795\nF 0.168 0.518 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNdS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 221 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36112", "output": "4.18 4.18 7.69\n74 74 60\nK 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nS 0.737 0.737 0.789\nS 0.263 0.263 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPbI4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.97), 151 cm-1(1.0), 171 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52376", "output": "4.53 7.92 8.34\n118 105 89\nCa 0.501 0.497 -0.001\nPb 0.001 0.997 0.999\nI 0.633 0.952 0.263\nI 0.130 0.469 0.257\nI 0.368 0.043 0.734\nI 0.872 0.525 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2S.\nThe space group number is: 225.\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-1288", "output": "4.01 4.01 4.01\n59 59 59\nLi 0.250 0.250 0.250\nLi 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: Li2CuPO4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.27), 382 cm-1(0.54), 412 cm-1(0.55), 543 cm-1(0.45), 925 cm-1(1.0), 955 cm-1(0.95), 985 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49798", "output": "5.02 5.27 6.23\n91 89 90\nLi 0.495 0.161 0.002\nLi -0.000 0.327 0.752\nLi 0.490 0.673 0.745\nLi 0.483 0.675 0.249\nCu -0.007 0.787 0.491\nCu 0.017 0.360 0.274\nP 0.992 0.835 0.990\nP 0.503 0.173 0.507\nO 0.892 0.112 0.986\nO 0.301 0.824 0.999\nO 0.886 0.680 0.790\nO 0.391 0.313 0.711\nO 0.813 0.178 0.514\nO 0.407 0.891 0.502\nO 0.417 0.307 0.298\nO 0.863 0.704 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AlF6.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.08), 171 cm-1(0.17), 211 cm-1(0.14), 261 cm-1(0.16), 382 cm-1(0.11), 553 cm-1(1.0), 583 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20880", "output": "5.41 5.64 9.45\n90 124 90\nNa 0.730 0.557 0.747\nNa 0.270 0.057 0.753\nNa 0.270 0.443 0.253\nNa 0.730 0.943 0.247\nNa 0.500 0.500 0.000\nNa 0.500 0.000 0.500\nAl 0.000 0.500 0.500\nAl 0.000 0.000 0.000\nF 0.890 0.548 0.279\nF 0.110 0.048 0.221\nF 0.325 0.174 0.049\nF 0.675 0.674 0.451\nF 0.675 0.826 0.951\nF 0.230 0.729 0.067\nF 0.770 0.271 0.933\nF 0.230 0.771 0.567\nF 0.890 0.952 0.779\nF 0.770 0.229 0.433\nF 0.325 0.326 0.549\nF 0.110 0.452 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlTe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.34), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3081", "output": "6.89 6.77 6.77\n74 59 59\nNa 0.250 0.000 -0.000\nNa 0.750 0.000 0.000\nAl 0.250 0.500 0.500\nAl 0.750 0.500 0.500\nTe 0.175 0.500 0.151\nTe 0.325 0.849 0.500\nTe 0.675 0.151 0.500\nTe 0.825 0.500 0.849"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KClO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34241", "output": "4.32 4.32 4.32\n83 83 83\nK 0.034 0.034 0.034\nCl 0.513 0.513 0.513\nO 0.164 0.582 0.582\nO 0.582 0.164 0.582\nO 0.582 0.582 0.164"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTlPHO3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.12), 392 cm-1(0.29), 482 cm-1(0.2), 543 cm-1(0.22), 925 cm-1(0.14), 1015 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44564", "output": "7.54 7.54 5.39\n90 89 140\nLi 0.298 0.802 0.816\nLi 0.802 0.298 0.184\nTl 0.111 0.929 0.251\nTl 0.929 0.111 0.749\nP 0.416 0.699 0.306\nP 0.699 0.416 0.694\nH 0.396 0.503 0.225\nH 0.503 0.396 0.775\nO 0.207 0.641 0.146\nO 0.342 0.644 0.583\nO 0.721 0.991 0.260\nO 0.991 0.721 0.740\nO 0.644 0.342 0.417\nO 0.641 0.207 0.854"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1408", "output": "4.40 4.40 4.40\n60 60 59\nAl 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2AsBr.\nThe space group number is: 225.\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-81432", "output": "13.96 9.87 9.87\n33 19 19\nBa 0.750 0.000 0.000\nBa 0.250 1.000 1.000\nAs 0.000 0.000 0.000\nBr 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.47), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8571", "output": "4.90 4.90 4.90\n89 89 89\nAg 0.036 0.517 0.381\nAg 0.381 0.036 0.517\nAg 0.517 0.381 0.036\nS 0.541 0.541 0.541\nI 0.988 0.988 0.988"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuCl3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.12), 80 cm-1(0.13), 131 cm-1(0.17), 281 cm-1(1.0), 342 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4252", "output": "6.45 11.01 6.46\n90 113 90\nAu 0.261 0.588 0.961\nAu 0.239 0.088 0.039\nAu 0.739 0.412 0.039\nAu 0.761 0.912 0.961\nCl 0.105 0.660 0.198\nCl 0.395 0.160 0.802\nCl 0.895 0.340 0.802\nCl 0.605 0.840 0.198\nCl 0.939 0.993 0.733\nCl 0.561 0.493 0.267\nCl 0.061 0.007 0.267\nCl 0.439 0.507 0.733\nCl 0.476 0.827 0.658\nCl 0.024 0.327 0.342\nCl 0.524 0.173 0.342\nCl -0.024 0.673 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CuF7.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.25), 452 cm-1(1.0), 603 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50767", "output": "5.85 5.85 5.85\n120 120 90\nLi 0.118 0.373 0.746\nLi 0.627 0.373 0.746\nLi 0.627 0.373 0.254\nLi 0.627 0.882 0.254\nCu 0.000 0.000 0.000\nF 0.235 0.235 0.471\nF 0.235 0.235 0.000\nF 0.235 0.765 0.000\nF 0.750 0.250 0.500\nF 0.765 0.765 0.529\nF 0.765 0.235 0.000\nF 0.765 0.765 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Mn3OF7.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.18), 312 cm-1(1.0), 482 cm-1(0.16), 543 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48619", "output": "6.08 6.08 6.08\n61 61 61\nLi 0.999 0.999 0.999\nLi 0.258 0.258 0.258\nLi 0.623 0.623 0.623\nMn 0.614 0.133 0.614\nMn 0.614 0.614 0.133\nMn 0.133 0.614 0.614\nO 0.386 0.386 0.386\nF 0.865 0.386 0.386\nF 0.386 0.865 0.386\nF 0.386 0.386 0.865\nF 0.866 0.866 0.388\nF 0.866 0.388 0.866\nF 0.866 0.866 0.866\nF 0.388 0.866 0.866"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP.\nThe space group number is: 186.\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-8184", "output": "3.87 3.87 6.40\n90 90 119\nGa 0.667 0.333 0.500\nGa 0.333 0.667 0.000\nP 0.667 0.333 0.874\nP 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be5Au.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 633 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19629", "output": "4.32 4.32 4.32\n60 60 60\nBe 0.625 0.126 0.625\nBe 0.250 0.250 0.250\nBe 0.625 0.625 0.625\nBe 0.625 0.625 0.126\nBe 0.126 0.625 0.625\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn4O8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 412 cm-1(0.13), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13301", "output": "5.73 5.73 5.73\n60 60 60\nLi 0.250 0.250 0.250\nMn 0.122 0.626 0.626\nMn 0.626 0.122 0.626\nMn 0.626 0.626 0.122\nMn 0.626 0.626 0.626\nO 0.388 0.388 0.388\nO 0.388 0.388 0.837\nO 0.388 0.837 0.388\nO 0.837 0.388 0.388\nO 0.417 0.861 0.861\nO 0.861 0.417 0.861\nO 0.861 0.861 0.417\nO 0.861 0.861 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4IN.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.7), 161 cm-1(0.53), 312 cm-1(0.08), 1387 cm-1(1.0), 1447 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8802", "output": "4.95 5.10 5.10\n62 60 60\nH 0.132 0.839 0.161\nH 0.132 0.161 0.839\nH 0.772 0.119 0.119\nH 0.010 0.881 0.881\nI 0.494 0.500 0.500\nN 0.008 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlSe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.14), 101 cm-1(0.31), 322 cm-1(1.0), 342 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7643", "output": "6.38 6.26 6.26\n74 59 59\nNa 0.250 0.000 -0.000\nNa 0.750 0.000 -0.000\nAl 0.250 0.500 0.500\nAl 0.750 0.500 0.500\nSe 0.170 0.500 0.160\nSe 0.330 0.840 0.500\nSe 0.670 0.160 0.500\nSe 0.830 0.500 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGaO2.\nThe space group number is: 227.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.3), 784 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23438", "output": "5.95 5.95 5.95\n60 60 60\nRb 0.375 0.375 0.375\nRb 0.625 0.625 0.625\nGa 0.125 0.125 0.125\nGa 0.875 0.875 0.875\nO 0.000 0.000 0.000\nO 0.500 -0.000 0.000\nO -0.000 0.500 0.000\nO -0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\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-119", "output": "6.00 6.00 6.00\n60 60 59\nRb 0.250 0.250 0.250\nRb 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: YOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 261 cm-1(0.29), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7646", "output": "3.85 3.85 5.47\n90 90 90\nY 0.000 0.500 0.712\nY 0.500 0.000 0.288\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuTe2.\nThe space group number is: 122.\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-2295", "output": "6.08 6.08 7.44\n114 114 90\nGa 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nCu 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nTe 0.363 0.375 0.250\nTe 0.125 0.637 0.750\nTe 0.625 0.113 0.750\nTe 0.887 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtCl2.\nThe space group number is: 58.\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-56819", "output": "3.46 3.58 11.19\n90 90 90\nPt 0.500 0.000 0.000\nPt 0.000 0.500 0.500\nCl 0.000 0.004 0.861\nCl 0.500 0.504 0.639\nCl 0.000 0.996 0.139\nCl 0.500 0.496 0.361"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.31), 302 cm-1(1.0), 342 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12851", "output": "5.76 5.76 6.65\n64 64 89\nGa 0.619 0.369 0.994\nGa 0.369 0.619 0.494\nAg 0.119 0.870 0.994\nAg 0.870 0.119 0.494\nS 0.495 0.280 0.744\nS 0.708 0.994 0.244\nS 0.280 0.495 0.244\nS 0.994 0.708 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na7NbO6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.21), 271 cm-1(0.34), 322 cm-1(0.44), 352 cm-1(1.0), 412 cm-1(0.41), 482 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43807", "output": "6.37 6.37 6.37\n60 60 60\nNa 0.705 0.501 0.115\nNa 0.246 0.482 0.956\nNa 0.478 0.957 0.250\nNa 0.953 0.251 0.481\nNa 0.651 0.655 0.655\nNa 0.112 0.709 0.499\nNa 0.497 0.116 0.707\nNb 0.999 0.003 0.002\nO 0.885 0.677 0.216\nO 0.070 0.340 0.814\nO 0.336 0.816 0.073\nO 0.812 0.075 0.338\nO 0.212 0.889 0.676\nO 0.673 0.216 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCl.\nThe space group number is: 221.\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-78450", "output": "3.40 3.40 3.40\n90 90 90\nAg 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaP.\nThe space group number is: 186.\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-79624", "output": "3.87 3.87 6.40\n90 90 119\nGa 0.333 0.667 0.500\nGa 0.667 0.333 1.000\nP 0.333 0.667 0.126\nP 0.667 0.333 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2MgF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 181 cm-1(0.54), 281 cm-1(0.89), 402 cm-1(0.96), 492 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31013", "output": "3.97 3.97 7.16\n106 106 90\nK 0.648 0.648 0.297\nK 0.352 0.352 0.703\nMg 0.000 0.000 0.000\nF -0.000 0.500 -0.000\nF 0.500 -0.000 0.000\nF 0.847 0.847 0.694\nF 0.153 0.153 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSbI6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.51), 171 cm-1(0.56), 291 cm-1(1.0), 362 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5461", "output": "7.30 10.25 10.25\n79 70 70\nAl 0.374 0.796 0.796\nAl 0.626 0.204 0.204\nSb -0.000 0.200 0.800\nSb 0.000 0.800 0.200\nI 0.067 0.783 0.454\nI 0.933 0.546 0.217\nI 0.933 0.217 0.546\nI 0.067 0.454 0.783\nI 0.534 0.972 0.291\nI 0.466 0.709 0.028\nI 0.466 0.028 0.709\nI 0.534 0.291 0.972\nI 0.019 0.145 0.145\nI 0.981 0.855 0.855\nI 0.442 0.380 0.380\nI 0.558 0.620 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNdS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37163", "output": "4.12 4.12 7.03\n72 72 60\nNa 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nS 0.746 0.746 0.763\nS 0.254 0.254 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnW2O8.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.08), 251 cm-1(0.16), 302 cm-1(0.19), 412 cm-1(0.14), 492 cm-1(0.2), 513 cm-1(0.29), 613 cm-1(1.0), 683 cm-1(0.78), 784 cm-1(0.37), 975 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30715", "output": "4.99 6.25 6.41\n108 124 89\nSn 0.125 0.223 0.100\nW 0.915 0.426 0.633\nW 0.334 0.020 0.566\nO 0.201 0.683 0.831\nO 0.538 0.492 0.373\nO 0.206 0.193 0.801\nO 0.452 0.055 0.342\nO 0.711 0.954 0.827\nO 0.048 0.763 0.368\nO 0.044 0.253 0.398\nO 0.797 0.391 0.858"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdC2N2.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.54), 362 cm-1(0.26), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29281", "output": "4.39 7.15 7.15\n90 90 90\nCd 0.309 0.250 0.250\nCd 0.809 0.750 0.750\nC 0.460 0.046 0.454\nC 0.460 0.454 0.046\nC 0.960 0.954 0.954\nC 0.960 0.546 0.546\nN 0.010 0.067 0.067\nN 0.010 0.433 0.433\nN 0.510 0.567 0.933\nN 0.510 0.933 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAgO.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.26), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36245", "output": "4.46 4.46 4.46\n60 60 60\nRb 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2SeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.35), 342 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28792", "output": "3.31 3.31 35.39\n90 89 120\nTe 0.667 0.333 0.411\nTe 0.667 0.333 0.519\nMo 0.333 0.667 0.101\nMo 0.333 0.667 0.465\nMo 0.667 0.333 0.274\nMo 0.667 0.333 0.663\nSe 0.333 0.667 0.710\nSe 0.333 0.667 0.615\nS 0.333 0.667 0.318\nS 0.667 0.333 0.058\nS 0.667 0.333 0.144\nS 0.333 0.667 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCSN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.82), 201 cm-1(0.12), 271 cm-1(0.2), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57476", "output": "3.81 3.81 11.02\n90 90 120\nCu 0.667 0.333 0.502\nCu 0.333 0.667 0.002\nC 0.333 0.667 0.280\nC 0.667 0.333 0.780\nS 0.667 0.333 0.931\nS 0.333 0.667 0.431\nN 0.667 0.333 0.674\nN 0.333 0.667 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 201 cm-1(0.14), 291 cm-1(1.0), 593 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1489", "output": "6.13 6.13 6.13\n35 35 35\nNd 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: PrBr3.\nThe space group number is: 176.\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-3639", "output": "7.93 7.93 4.46\n90 90 120\nPr 0.333 0.667 0.750\nPr 0.667 0.333 0.250\nBr 0.914 0.617 0.750\nBr 0.298 0.914 0.250\nBr 0.086 0.383 0.250\nBr 0.702 0.086 0.750\nBr 0.383 0.298 0.750\nBr 0.617 0.702 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfP2S6.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.17), 251 cm-1(0.61), 281 cm-1(0.91), 372 cm-1(0.13), 422 cm-1(0.15), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11195", "output": "6.88 6.88 11.48\n100 100 112\nHf 0.599 0.099 0.199\nHf 0.849 0.849 0.699\nP 0.637 0.513 0.377\nP 0.740 0.864 0.377\nP 0.614 0.990 0.877\nP 0.263 0.887 0.877\nS 0.662 0.712 0.861\nS 0.198 0.148 0.861\nS 0.988 0.035 0.538\nS 0.550 0.503 0.538\nS 0.785 0.238 0.038\nS 0.376 0.318 0.227\nS 0.851 0.909 0.227\nS 0.659 0.101 0.727\nS 0.068 0.626 0.727\nS 0.462 0.912 0.361\nS 0.898 0.448 0.361\nS 0.253 0.800 0.038"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.39), 281 cm-1(1.0), 332 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29171", "output": "3.26 3.26 33.11\n90 90 120\nMo 0.333 0.666 0.087\nW 0.334 0.667 0.470\nW 0.666 0.333 0.282\nW 0.667 0.334 0.664\nSe 0.333 0.667 0.716\nSe 0.667 0.333 0.036\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.612\nS 0.333 0.666 0.329\nS 0.667 0.333 0.423\nS 0.667 0.334 0.517\nS 0.333 0.666 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTlS2O8.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 593 cm-1(0.13), 894 cm-1(0.59), 955 cm-1(1.0), 1136 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26809", "output": "8.89 8.89 8.89\n32 32 32\nRb 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.756 0.756 0.756\nS 0.244 0.244 0.244\nO 0.699 0.699 0.699\nO 0.301 0.301 0.301\nO 0.937 0.226 0.509\nO 0.063 0.491 0.774\nO 0.491 0.774 0.063\nO 0.509 0.937 0.226\nO 0.226 0.509 0.937\nO 0.774 0.063 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAgP2S6.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 251 cm-1(0.16), 492 cm-1(0.54), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12119", "output": "5.95 6.76 10.64\n90 90 105\nCr 0.250 -0.000 0.082\nCr 0.750 -0.000 0.918\nAg 0.250 -0.000 0.439\nAg 0.750 -0.000 0.561\nP 0.202 0.829 0.754\nP 0.798 0.171 0.246\nP 0.702 0.829 0.246\nP 0.298 0.171 0.754\nS 0.017 0.712 0.604\nS 0.492 0.226 0.926\nS 0.508 0.774 0.074\nS 0.517 0.712 0.396\nS 0.984 0.239 0.769\nS 0.484 0.239 0.231\nS 0.483 0.288 0.604\nS 0.516 0.761 0.769\nS 0.983 0.288 0.396\nS 0.008 0.774 0.926\nS 0.992 0.226 0.074\nS 0.016 0.761 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSnBr3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 90 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36954", "output": "8.28 8.28 7.75\n57 57 60\nIn 0.277 0.277 0.168\nIn 0.777 0.777 0.668\nSn 0.010 0.010 -0.030\nSn 0.510 0.510 0.470\nBr 0.662 0.871 0.259\nBr 0.207 0.662 0.259\nBr 0.871 0.207 0.259\nBr 0.707 0.371 0.759\nBr 0.371 0.162 0.759\nBr 0.162 0.707 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnO2.\nThe space group number is: 166.\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-8642", "output": "4.77 4.77 4.77\n35 35 35\nMn 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3N5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(0.28), 603 cm-1(0.1), 673 cm-1(0.14), 734 cm-1(1.0), 894 cm-1(0.47), 965 cm-1(0.29), 1146 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7903", "output": "2.64 4.42 6.97\n108 100 90\nP 0.318 0.866 0.637\nP 0.682 0.229 0.363\nP -0.000 0.692 0.000\nN 0.224 0.500 0.447\nN 0.776 0.053 0.553\nN 0.896 0.813 0.792\nN 0.500 0.494 0.000\nN 0.104 0.021 0.208"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2CF2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 372 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2895", "output": "3.64 3.64 6.31\n90 90 120\nHo 0.333 0.667 0.213\nHo 0.667 0.333 0.787\nC 0.000 0.000 0.000\nF 0.667 0.333 0.387\nF 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrPO4F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.17), 332 cm-1(0.39), 382 cm-1(0.3), 432 cm-1(0.26), 583 cm-1(0.14), 935 cm-1(0.6), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12690", "output": "5.22 5.52 7.47\n107 107 93\nLi 0.115 0.535 0.095\nLi 0.526 0.215 0.853\nLi 0.501 0.883 0.467\nLi 0.753 0.443 0.644\nCr -0.002 0.005 0.022\nCr 0.008 0.994 0.510\nP 0.641 0.330 0.253\nP 0.366 0.683 0.796\nO 0.349 0.263 0.096\nO 0.685 0.597 0.411\nO 0.640 0.788 0.964\nO 0.836 0.321 0.128\nO 0.692 0.134 0.366\nO 0.377 0.407 0.672\nO 0.323 0.871 0.672\nO 0.121 0.676 0.877\nF 0.838 0.134 0.724\nF 0.159 0.852 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlNiF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.2), 171 cm-1(0.25), 281 cm-1(0.31), 332 cm-1(0.5), 503 cm-1(0.79), 633 cm-1(1.0), 784 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8317", "output": "3.53 5.15 5.15\n73 69 69\nAl 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nF 0.500 0.800 0.200\nF 0.500 0.200 0.800\nF 0.742 0.258 0.258\nF 0.258 0.742 0.742\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCl.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.2), 151 cm-1(0.14), 332 cm-1(0.48), 392 cm-1(1.0), 643 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22676", "output": "3.80 5.17 3.80\n90 79 90\nH 0.936 0.677 0.064\nH 0.064 0.177 0.936\nCl 0.750 0.493 0.250\nCl 0.250 0.993 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaY2F8.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 271 cm-1(1.0), 322 cm-1(0.28), 392 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45994", "output": "6.34 6.34 4.29\n84 95 67\nBa 0.003 0.997 1.000\nY 0.327 0.321 0.500\nY 0.679 0.673 0.500\nF 0.051 0.670 0.564\nF 0.330 0.949 0.564\nF 0.395 0.605 0.221\nF 0.744 0.738 -0.000\nF 0.262 0.256 -0.000\nF 0.612 0.388 0.779\nF 0.676 0.045 0.436\nF 0.955 0.324 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtCl2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.68), 111 cm-1(1.0), 241 cm-1(0.23), 352 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30040", "output": "4.65 7.40 4.50\n105 103 95\nPt 0.220 0.599 0.287\nPt 0.780 0.401 0.713\nCl 0.250 0.857 0.112\nCl 0.249 0.349 0.532\nCl 0.751 0.651 0.468\nCl 0.750 0.143 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBr2.\nThe space group number is: 136.\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-37353", "output": "7.04 7.04 4.44\n90 90 90\nSn 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nBr 0.298 0.298 0.000\nBr 0.702 0.702 0.000\nBr 0.202 0.798 0.500\nBr 0.798 0.202 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VOF3.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.19), 302 cm-1(0.13), 362 cm-1(0.55), 422 cm-1(1.0), 523 cm-1(0.15), 593 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42715", "output": "4.99 5.42 5.89\n117 90 90\nLi 0.995 0.132 0.587\nLi 0.521 0.067 0.305\nLi 0.526 0.633 0.587\nLi 0.999 0.567 0.305\nV 0.982 0.990 0.011\nV 0.539 0.490 0.011\nO 0.809 0.765 0.127\nO 0.712 0.265 0.127\nF 0.660 0.308 0.640\nF 0.172 0.221 0.354\nF 0.324 0.746 0.891\nF 0.196 0.245 0.891\nF 0.861 0.808 0.640\nF 0.349 0.721 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.07), 1106 cm-1(0.09), 1186 cm-1(0.08), 1839 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51344", "output": "3.09 3.25 4.49\n97 83 89\nNa 0.012 0.782 0.302\nH 0.499 0.080 0.884\nF 0.438 0.883 0.683\nF 0.551 0.266 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCuSeF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.69), 231 cm-1(1.0), 291 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3480", "output": "4.08 4.08 8.84\n90 90 90\nSr 0.000 0.500 0.662\nSr 0.500 0.000 0.338\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nSe 0.500 0.000 0.828\nSe 0.000 0.500 0.172\nF 0.000 0.000 0.500\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al4C3.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.23), 402 cm-1(1.0), 543 cm-1(0.42), 714 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2145", "output": "8.61 8.61 8.61\n22 22 22\nAl 0.870 0.870 0.870\nAl 0.130 0.130 0.130\nAl 0.706 0.706 0.706\nAl 0.294 0.294 0.294\nC 0.783 0.783 0.783\nC 0.217 0.217 0.217\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiB2O5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.14), 151 cm-1(0.12), 442 cm-1(0.17), 603 cm-1(0.11), 673 cm-1(0.11), 1156 cm-1(0.65), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50083", "output": "5.35 5.35 3.91\n83 96 67\nLi 0.592 0.592 0.500\nBi 0.025 0.025 0.000\nB 0.128 0.488 0.642\nB 0.488 0.128 0.358\nO 0.214 0.695 0.588\nO 0.491 0.931 0.162\nO 0.244 0.244 0.500\nO 0.931 0.491 0.838\nO 0.695 0.214 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuSBr.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.23), 191 cm-1(0.6), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29482", "output": "5.26 3.94 7.99\n90 90 90\nLu 0.750 0.750 0.637\nLu 0.250 0.250 0.363\nS 0.750 0.250 0.409\nS 0.250 0.750 0.591\nBr 0.250 0.750 0.124\nBr 0.750 0.250 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CS2NClO2.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.06), 503 cm-1(0.11), 784 cm-1(0.92), 1025 cm-1(0.08), 1146 cm-1(0.74), 1729 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5212", "output": "5.15 7.29 13.63\n90 90 90\nC 0.435 0.425 0.904\nC 0.935 0.575 0.096\nC 0.435 0.575 0.404\nC 0.935 0.425 0.596\nS 0.648 0.339 0.648\nS 0.148 0.661 0.352\nS 0.648 0.661 0.148\nS 0.148 0.339 0.852\nS 0.940 0.985 0.885\nS 0.440 0.015 0.115\nS 0.940 0.015 0.385\nS 0.440 0.985 0.615\nN 0.644 0.134 0.595\nN 0.144 0.866 0.405\nN 0.644 0.866 0.095\nN 0.144 0.134 0.905\nCl 0.988 0.647 0.645\nCl 0.488 0.353 0.355\nCl 0.988 0.353 0.145\nCl 0.488 0.647 0.855\nO 0.729 0.030 0.817\nO 0.229 0.970 0.183\nO 0.729 0.970 0.317\nO 0.229 0.030 0.683\nO 0.080 0.353 0.538\nO 0.580 0.647 0.462\nO 0.080 0.647 0.038\nO 0.580 0.353 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAgHgO4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 201 cm-1(0.06), 432 cm-1(0.09), 673 cm-1(0.81), 734 cm-1(0.68), 784 cm-1(1.0), 824 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11706", "output": "5.50 5.91 7.16\n97 90 117\nV 0.317 0.625 0.772\nV 0.691 0.375 0.228\nAg 0.355 0.729 0.284\nAg 0.626 0.271 0.716\nHg 0.006 -0.000 -0.000\nHg 0.966 -0.000 0.500\nO 0.226 0.732 0.980\nO 0.494 0.268 0.020\nO 0.495 0.236 0.406\nO 0.259 0.764 0.594\nO 0.083 0.277 0.735\nO 0.806 0.723 0.265\nO 0.957 0.289 0.217\nO 0.668 0.711 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnS4.\nThe space group number is: 55.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 251 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40195", "output": "3.97 7.09 11.39\n90 90 90\nCa 0.500 0.406 0.816\nCa 0.500 0.594 0.184\nCa 0.500 0.906 0.684\nCa 0.500 0.094 0.316\nSn 0.000 0.500 0.500\nSn 0.000 0.000 0.000\nS 0.500 0.262 0.552\nS 0.500 0.738 0.448\nS 0.500 0.762 0.948\nS 0.500 0.238 0.052\nS 0.000 0.126 0.794\nS 0.000 0.874 0.206\nS 0.000 0.626 0.706\nS 0.000 0.374 0.294"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4CaCr2S2O6.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.52), 211 cm-1(0.22), 251 cm-1(0.23), 342 cm-1(1.0), 492 cm-1(1.0), 643 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11581", "output": "3.91 3.91 16.54\n90 90 90\nSr 0.000 0.500 0.204\nSr 0.500 0.000 0.796\nSr 0.000 0.500 0.417\nSr 0.500 0.000 0.583\nCa 0.000 0.000 0.000\nCr 0.500 0.000 0.320\nCr 0.000 0.500 0.680\nS 0.500 0.000 0.113\nS 0.000 0.500 0.887\nO 0.500 0.500 0.302\nO 0.000 0.000 0.302\nO 0.000 0.000 0.698\nO 0.500 0.500 0.698\nO 0.500 0.000 0.434\nO 0.000 0.500 0.566"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Te2Pt.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 141 cm-1(0.96), 171 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2844", "output": "4.01 6.76 6.76\n71 72 72\nK 0.207 0.293 0.293\nK 0.793 0.707 0.707\nTe 0.500 0.774 0.226\nTe 0.500 0.226 0.774\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2PdSe6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 221 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14409", "output": "3.41 6.58 9.75\n78 79 74\nTa 0.680 0.930 0.710\nTa 0.320 0.070 0.290\nPd 0.000 0.000 0.000\nSe 0.218 0.691 0.873\nSe 0.782 0.309 0.127\nSe 0.659 0.220 0.461\nSe 0.008 0.223 0.761\nSe 0.992 0.777 0.239\nSe 0.341 0.780 0.539"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErZnAsO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.4), 221 cm-1(0.13), 352 cm-1(1.0), 442 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37833", "output": "3.92 3.92 8.86\n90 90 90\nEr 0.000 0.500 0.121\nEr 0.500 0.000 0.879\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.500\nAs 0.500 0.000 0.313\nAs 0.000 0.500 0.687\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: KAuC2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.15), 121 cm-1(0.45), 322 cm-1(1.0), 593 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7654", "output": "4.22 4.22 5.21\n90 90 90\nK 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nC 0.000 0.000 0.619\nC 0.000 0.000 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78357", "output": "3.21 3.21 3.21\n60 60 60\nGa 0.750 0.750 0.750\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAlGeH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.05), 332 cm-1(0.13), 794 cm-1(1.0), 1226 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37520", "output": "4.26 4.26 4.98\n90 90 120\nSr 0.000 0.000 0.000\nAl 0.667 0.333 0.458\nGe 0.333 0.667 0.565\nH 0.667 0.333 0.107"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdP2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.15), 171 cm-1(0.72), 191 cm-1(1.0), 241 cm-1(0.45), 291 cm-1(0.24), 322 cm-1(0.28), 432 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9151", "output": "5.23 5.46 10.01\n90 90 90\nCd 0.248 0.397 0.346\nCd 0.748 0.603 0.654\nCd 0.248 0.103 0.846\nCd 0.748 0.897 0.154\nP 0.598 0.228 0.507\nP 0.098 0.772 0.493\nP 0.598 0.272 0.007\nP 0.098 0.728 0.993\nP 0.402 0.560 0.120\nP 0.902 0.440 0.880\nP 0.402 0.940 0.620\nP 0.902 0.060 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCO5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.24), 241 cm-1(0.18), 322 cm-1(0.13), 734 cm-1(0.11), 935 cm-1(0.35), 1377 cm-1(0.64), 1477 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8689", "output": "4.30 4.87 5.59\n115 112 90\nU 0.994 -0.000 0.000\nC 0.381 0.500 -0.000\nO 0.800 0.803 0.605\nO 0.078 0.500 0.000\nO 0.195 0.197 0.395\nO 0.511 0.263 -0.000\nO 0.511 0.737 -0.000"}, {"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), 271 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28967", "output": "3.31 3.31 32.51\n89 90 119\nTe 0.334 0.667 0.738\nTe 0.334 0.668 0.620\nMo 0.667 0.333 0.275\nW 0.332 0.665 0.078\nW 0.334 0.667 0.471\nW 0.667 0.334 0.679\nSe 0.333 0.667 0.326\nSe 0.333 0.667 0.223\nS 0.666 0.332 0.031\nS 0.667 0.334 0.424\nS 0.666 0.332 0.125\nS 0.667 0.334 0.518"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGaS2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 342 cm-1(1.0), 372 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9423", "output": "6.26 6.55 7.83\n90 90 90\nLi 0.619 0.586 0.123\nLi 0.119 0.914 0.623\nLi 0.619 0.086 0.377\nLi 0.119 0.414 0.877\nGa 0.622 0.575 0.626\nGa 0.122 0.425 0.374\nGa 0.122 0.925 0.126\nGa 0.622 0.075 0.874\nS 0.990 0.070 0.881\nS 0.990 0.570 0.619\nS 0.490 0.930 0.119\nS 0.490 0.430 0.381\nS 0.504 0.908 0.633\nS 0.004 0.092 0.367\nS 0.004 0.592 0.133\nS 0.504 0.408 0.867"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2ZnTe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.31), 261 cm-1(1.0), 281 cm-1(0.88), 312 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2667", "output": "6.05 6.05 7.34\n114 114 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 0.000\nZn 0.000 0.000 0.000\nTe 0.401 0.371 0.268\nTe 0.104 0.599 0.732\nTe 0.629 0.134 0.732\nTe 0.866 0.896 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.1), 533 cm-1(1.0), 603 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12110", "output": "9.46 9.46 9.46\n21 21 21\nHf 0.120 0.120 0.120\nHf 0.880 0.880 0.880\nN 0.198 0.198 0.198\nN 0.802 0.802 0.802\nCl 0.388 0.388 0.388\nCl 0.612 0.612 0.612"}, {"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: 221 cm-1(0.57), 302 cm-1(0.16), 392 cm-1(1.0), 482 cm-1(0.59), 844 cm-1(0.38), 1035 cm-1(0.08), 1116 cm-1(0.59), 1216 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52906", "output": "4.90 5.24 8.17\n90 90 90\nZn 0.936 0.153 0.873\nZn 0.564 0.847 0.373\nZn 0.436 0.347 0.127\nZn 0.064 0.653 0.627\nH 0.195 0.930 0.111\nH 0.305 0.070 0.611\nH 0.805 0.430 0.389\nH 0.695 0.570 0.889\nH 0.134 0.639 0.286\nH 0.866 0.139 0.214\nH 0.634 0.861 0.714\nH 0.366 0.361 0.786\nO 0.306 0.669 0.221\nO 0.868 0.606 0.417\nO 0.632 0.394 0.917\nO 0.368 0.894 0.583\nO 0.132 0.106 0.083\nO 0.806 0.831 0.779\nO 0.694 0.169 0.279\nO 0.194 0.331 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeO.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 583 cm-1(0.19), 683 cm-1(1.0), 804 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58368", "output": "4.64 4.64 2.71\n90 90 90\nBe 0.673 0.327 0.000\nBe 0.827 0.827 0.500\nBe 0.173 0.173 0.500\nBe 0.327 0.673 0.000\nO 0.311 0.311 0.000\nO 0.811 0.189 0.500\nO 0.189 0.811 0.500\nO 0.689 0.689 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAg2S2.\nThe space group number is: 164.\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-2835", "output": "4.40 4.40 7.23\n90 90 119\nBa 0.000 0.000 0.000\nAg 0.667 0.333 0.628\nAg 0.333 0.667 0.372\nS 0.667 0.333 0.256\nS 0.333 0.667 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSI.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.52), 101 cm-1(0.24), 221 cm-1(1.0), 322 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5197", "output": "3.80 6.06 17.21\n90 90 90\nSb 0.750 0.500 0.358\nSb 0.250 0.000 0.142\nSb 0.250 -0.000 0.642\nSb 0.750 0.500 0.858\nS 0.750 0.000 0.047\nS 0.250 0.500 0.953\nS 0.750 1.000 0.547\nS 0.250 0.500 0.453\nI 0.250 0.500 0.175\nI 0.750 1.000 0.825\nI 0.750 0.000 0.325\nI 0.250 0.500 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.36), 231 cm-1(0.36), 342 cm-1(1.0), 412 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2220", "output": "3.98 3.98 6.84\n90 90 120\nNd 0.333 0.667 0.720\nNd 0.667 0.333 0.280\nS 0.000 0.000 0.000\nO 0.667 0.333 0.630\nO 0.333 0.667 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.87), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29148", "output": "3.33 3.33 35.28\n90 90 119\nMo 0.333 0.667 0.095\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.234\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnCl3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.16), 151 cm-1(0.22), 201 cm-1(0.37), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36898", "output": "5.02 5.02 5.02\n87 87 87\nLi 0.110 0.122 0.112\nSn 0.491 0.503 0.493\nCl 0.137 0.637 0.139\nCl 0.137 0.149 0.627\nCl 0.625 0.149 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbOF.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.26), 121 cm-1(0.41), 201 cm-1(0.43), 271 cm-1(1.0), 392 cm-1(0.34), 422 cm-1(0.25), 543 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30173", "output": "5.55 6.44 5.29\n90 84 90\nSb 0.267 0.530 0.702\nSb 0.267 0.970 0.202\nSb 0.733 0.030 0.798\nSb 0.733 0.470 0.298\nO 0.420 0.853 0.863\nO 0.420 0.647 0.363\nO 0.580 0.353 0.637\nO 0.580 0.147 0.137\nF 0.100 0.186 0.966\nF 0.100 0.314 0.466\nF 0.900 0.686 0.534\nF 0.900 0.814 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3AuS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.07), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8804", "output": "5.38 5.38 5.38\n94 94 94\nAg 0.167 0.667 0.167\nAg 0.167 0.167 0.667\nAg 0.667 0.167 0.167\nAu 0.667 0.667 0.667\nS 0.935 0.935 0.935\nS 0.398 0.398 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 90 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9093", "output": "5.55 8.89 10.98\n90 90 90\nRb 0.750 0.969 0.179\nRb 0.250 0.031 0.821\nRb 0.750 0.469 0.321\nRb 0.250 0.531 0.679\nRb 0.750 0.847 0.571\nRb 0.250 0.153 0.429\nRb 0.750 0.347 0.929\nRb 0.250 0.653 0.071\nTe 0.750 0.753 0.885\nTe 0.250 0.247 0.115\nTe 0.750 0.253 0.615\nTe 0.250 0.747 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ZnF6.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.31), 161 cm-1(1.0), 211 cm-1(0.33), 322 cm-1(0.24), 392 cm-1(0.28), 462 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8137", "output": "4.17 4.17 8.51\n104 104 90\nBa 0.850 0.850 0.700\nBa 0.150 0.150 0.300\nZn 0.500 0.500 -0.000\nF 0.622 0.622 0.245\nF 0.378 0.378 0.755\nF -0.000 0.500 -0.000\nF 0.750 0.250 0.500\nF 0.250 0.750 0.500\nF 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2SnAs2S6.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.11), 141 cm-1(0.74), 241 cm-1(0.6), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9754", "output": "6.75 6.75 7.24\n90 90 120\nTl 0.667 0.333 0.612\nTl 0.333 0.667 0.388\nSn 0.000 0.000 0.000\nAs 0.333 0.667 0.929\nAs 0.667 0.333 0.071\nS 0.665 0.777 0.769\nS 0.223 0.888 0.769\nS 0.112 0.335 0.769\nS 0.335 0.223 0.231\nS 0.777 0.112 0.231\nS 0.888 0.665 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2SnS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 281 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35600", "output": "5.45 5.45 6.69\n114 114 90\nZn 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nSn 0.500 0.500 0.000\nS 0.375 0.375 0.267\nS 0.892 0.892 0.267\nS 0.108 0.625 0.733\nS 0.625 0.108 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.16), 482 cm-1(0.22), 633 cm-1(0.17), 794 cm-1(0.41), 824 cm-1(0.28), 935 cm-1(1.0), 975 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34291", "output": "4.30 4.27 8.07\n90 121 90\nSi 0.306 0.124 0.881\nSi 0.016 0.539 0.004\nSi 0.016 0.461 0.504\nSi 0.306 0.876 0.381\nO 0.981 0.246 0.660\nO 0.341 0.724 0.580\nO 0.341 0.276 0.080\nO 0.661 0.705 0.389\nO 0.142 0.773 0.882\nO 0.142 0.227 0.382\nO 0.981 0.754 0.160\nO 0.661 0.295 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3SiAgSe7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 372 cm-1(0.67), 422 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49375", "output": "10.72 10.72 6.05\n90 90 120\nNd 0.231 0.873 0.533\nNd 0.873 0.642 0.033\nNd 0.358 0.231 0.033\nNd 0.642 0.769 0.533\nNd 0.127 0.358 0.533\nNd 0.769 0.127 0.033\nSi 0.667 0.333 0.621\nSi 0.333 0.667 0.121\nAg 0.000 0.000 0.492\nAg 0.000 0.000 0.992\nSe 0.825 0.096 0.518\nSe 0.728 0.825 0.018\nSe 0.333 0.667 0.746\nSe 0.667 0.333 0.246\nSe 0.107 0.585 0.272\nSe 0.522 0.107 0.772\nSe 0.585 0.478 0.772\nSe 0.272 0.175 0.518\nSe 0.478 0.893 0.272\nSe 0.893 0.415 0.772\nSe 0.904 0.728 0.518\nSe 0.415 0.522 0.272\nSe 0.175 0.904 0.018\nSe 0.096 0.272 0.018"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29645", "output": "4.29 4.29 41.27\n90 90 120\nCd 0.333 0.667 0.708\nCd 0.667 0.333 0.042\nCd 0.333 0.667 0.875\nCd 0.333 0.667 0.208\nCd 0.333 0.667 0.542\nCd 0.333 0.667 0.375\nI 0.000 0.000 0.833\nI 0.667 0.333 0.250\nI 0.667 0.333 0.584\nI 0.000 0.000 -0.000\nI 0.667 0.333 0.417\nI 0.000 0.000 0.666\nI 0.000 0.000 0.333\nI 0.000 0.000 0.500\nI 0.000 0.000 0.166\nI 0.333 0.667 0.084\nI 0.667 0.333 0.917\nI 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlAs2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.48), 291 cm-1(0.27), 342 cm-1(0.34), 442 cm-1(0.44), 472 cm-1(0.33), 503 cm-1(1.0), 744 cm-1(0.65), 794 cm-1(0.98), 925 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34205", "output": "4.70 5.22 5.22\n101 99 99\nLi 0.500 0.246 0.754\nAl 0.500 0.621 0.379\nAs 0.905 0.180 0.250\nAs 0.095 0.750 0.820\nO 0.652 0.358 0.146\nO 0.769 0.545 0.660\nO 0.232 0.628 0.079\nO 0.000 0.062 0.938\nO 0.231 0.340 0.455\nO 0.768 0.921 0.372\nO 0.348 0.854 0.642"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb2O3.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.22), 241 cm-1(1.0), 271 cm-1(0.52), 442 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50903", "output": "3.57 5.74 7.35\n90 90 90\nPb 0.750 0.667 0.101\nPb 0.750 0.148 0.384\nPb 0.250 0.648 0.616\nPb 0.250 0.167 0.899\nO 0.250 0.920 0.140\nO 0.250 0.422 0.150\nO 0.750 0.709 0.409\nO 0.250 0.209 0.591\nO 0.750 0.922 0.850\nO 0.750 0.420 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCl.\nThe space group number is: 221.\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-8586", "output": "3.75 3.75 3.75\n90 90 90\nK 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.26), 372 cm-1(0.27), 422 cm-1(0.38), 543 cm-1(0.26), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52369", "output": "5.25 5.25 5.27\n60 60 90\nLi 0.500 0.500 0.000\nSn 0.000 0.000 0.000\nP 0.750 0.250 0.500\nO 0.074 0.235 0.268\nO 0.765 0.342 0.732\nO 0.658 0.497 0.268\nO 0.503 0.926 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29648", "output": "4.29 4.29 41.27\n90 90 120\nCd 0.333 0.667 0.875\nCd 0.333 0.667 0.708\nCd 0.667 0.333 0.042\nCd 0.333 0.667 0.375\nCd 0.333 0.667 0.542\nCd 0.667 0.333 0.208\nI 0.000 0.000 0.833\nI 0.667 0.333 0.750\nI 0.667 0.333 0.584\nI 0.000 0.000 -0.000\nI 0.667 0.333 0.417\nI 0.000 0.000 0.666\nI 0.000 0.000 0.333\nI 0.333 0.667 0.250\nI 0.000 0.000 0.166\nI 0.333 0.667 0.084\nI 0.667 0.333 0.917\nI 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiAs2O6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 352 cm-1(0.52), 523 cm-1(1.0), 583 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63373", "output": "4.85 4.85 4.42\n90 90 119\nNi 0.000 0.000 0.000\nAs 0.667 0.333 0.500\nAs 0.333 0.667 0.500\nO 0.360 0.000 0.731\nO 0.640 0.640 0.731\nO 0.000 0.360 0.731\nO 0.360 0.360 0.269\nO 0.640 -0.000 0.269\nO -0.000 0.640 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnF2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.54), 281 cm-1(1.0), 382 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2154", "output": "4.75 4.75 3.18\n90 90 90\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nF 0.697 0.697 0.000\nF 0.197 0.803 0.500\nF 0.303 0.303 0.000\nF 0.803 0.197 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHoSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1720", "output": "8.27 8.27 8.27\n29 29 29\nRb 0.000 0.000 0.000\nHo 0.500 0.500 0.500\nSe 0.232 0.232 0.232\nSe 0.768 0.768 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.27), 191 cm-1(0.25), 221 cm-1(0.24), 563 cm-1(0.13), 834 cm-1(0.77), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34257", "output": "5.83 5.98 5.98\n111 99 99\nRb 0.097 0.836 0.836\nRb 0.768 0.194 0.659\nRb 0.311 0.391 0.391\nRb 0.768 0.659 0.194\nC 0.601 0.043 0.043\nO 0.597 0.828 0.828\nO 0.845 0.172 0.172\nO 0.480 0.204 0.967\nO 0.480 0.967 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnH8N4Cl2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.19), 131 cm-1(0.41), 191 cm-1(0.31), 352 cm-1(0.11), 382 cm-1(0.18), 613 cm-1(0.63), 673 cm-1(0.44), 965 cm-1(0.12), 1176 cm-1(1.0), 1337 cm-1(0.08), 1588 cm-1(0.29), 1618 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33028", "output": "5.99 5.99 4.14\n77 102 97\nZn 0.000 0.000 0.000\nH 0.003 0.324 0.452\nH 0.676 0.997 0.452\nH 0.997 0.676 0.548\nH 0.324 0.003 0.548\nH 0.255 0.364 0.709\nH 0.636 0.745 0.709\nH 0.745 0.636 0.291\nH 0.364 0.255 0.291\nN 0.140 0.243 0.607\nN 0.757 0.860 0.607\nN 0.860 0.757 0.393\nN 0.243 0.140 0.393\nCl 0.709 0.291 0.978\nCl 0.291 0.709 0.022"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaI2O.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4035", "output": "3.90 7.50 8.00\n104 104 90\nTa 0.000 0.294 0.001\nTa 1.000 0.706 0.999\nI 0.873 0.932 0.747\nI 0.127 0.068 0.253\nI 0.845 0.413 0.690\nI 0.155 0.587 0.310\nO 0.501 0.287 0.001\nO 0.499 0.713 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.27), 342 cm-1(1.0), 462 cm-1(0.19), 533 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-110", "output": "4.00 4.00 4.13\n90 90 90\nBa 0.500 0.500 0.014\nTi 0.000 0.000 0.532\nO 0.500 0.000 0.494\nO 0.000 0.500 0.494\nO 0.000 0.000 0.979"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.72), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25043", "output": "4.24 4.24 5.13\n90 90 120\nSe 0.237 0.000 0.333\nSe -0.000 0.237 0.667\nSe 0.763 0.763 0.000"}, {"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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29039", "output": "3.38 3.38 33.78\n89 90 119\nTe 0.667 0.334 0.020\nTe 0.667 0.334 0.131\nMo 0.334 0.667 0.076\nW 0.334 0.669 0.476\nW 0.666 0.332 0.281\nW 0.666 0.332 0.670\nSe 0.333 0.665 0.331\nSe 0.333 0.665 0.719\nSe 0.668 0.335 0.426\nSe 0.668 0.335 0.525\nSe 0.333 0.665 0.232\nSe 0.333 0.665 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSCl6O.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.13), 111 cm-1(0.32), 151 cm-1(0.48), 312 cm-1(0.68), 492 cm-1(0.48), 673 cm-1(0.1), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31842", "output": "6.14 7.60 10.77\n107 91 112\nTi 0.929 0.761 0.854\nTi 0.071 0.239 0.146\nS 0.363 0.014 0.304\nS 0.637 0.986 0.696\nCl 0.181 0.673 0.942\nCl 0.957 0.188 0.668\nCl 0.819 0.327 0.058\nCl 0.208 0.118 0.935\nCl 0.041 0.725 0.655\nCl 0.404 0.522 0.196\nCl 0.546 0.767 0.507\nCl 0.792 0.882 0.065\nCl 0.454 0.233 0.493\nCl 0.043 0.812 0.332\nCl 0.596 0.478 0.804\nCl 0.959 0.275 0.345\nO 0.693 0.897 0.789\nO 0.307 0.103 0.211"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.3), 201 cm-1(0.2), 231 cm-1(1.0), 332 cm-1(0.99), 352 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33960", "output": "14.34 14.34 14.34\n166 27 156\nTe 0.195 0.386 0.808\nTe 0.811 0.616 0.195\nTe 0.328 0.386 0.942\nTe 0.171 0.616 0.555\nMo 0.908 0.283 0.625\nMo 0.077 0.702 0.375\nMo 0.408 0.283 0.125\nMo 0.607 0.732 0.875\nS 0.689 0.616 0.073\nS 0.701 0.381 0.320\nS 0.293 0.616 0.677\nS 0.811 0.381 0.430"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBi2O4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.81), 291 cm-1(1.0), 432 cm-1(0.36), 462 cm-1(0.23), 563 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12983", "output": "4.39 6.08 9.92\n93 102 90\nSr 0.235 0.261 0.469\nSr 0.765 0.739 0.531\nBi 0.426 0.725 0.852\nBi 0.574 0.275 0.148\nBi 0.100 0.811 0.200\nBi 0.900 0.189 0.800\nO 0.090 0.172 0.180\nO 0.910 0.828 0.820\nO 0.206 0.853 0.413\nO 0.794 0.147 0.587\nO 0.326 0.576 0.652\nO 0.674 0.424 0.348\nO 0.589 0.921 0.178\nO 0.411 0.079 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WS4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.56), 231 cm-1(1.0), 332 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28638", "output": "3.37 3.37 35.69\n90 90 119\nTe 0.333 0.667 0.335\nTe 0.333 0.667 0.710\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.604\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.657\nW 0.667 0.333 0.282\nS 0.667 0.333 0.053\nS 0.667 0.333 0.427\nS 0.667 0.333 0.137\nS 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbInCu4.\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-18179", "output": "5.13 5.13 5.13\n60 60 60\nTb 0.000 0.000 0.000\nIn 0.250 0.250 0.250\nCu 0.126 0.625 0.625\nCu 0.625 0.625 0.625\nCu 0.625 0.625 0.126\nCu 0.625 0.126 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta9Ni2S6.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 231 cm-1(0.73), 281 cm-1(0.55), 332 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20927", "output": "10.18 10.18 3.41\n90 90 120\nTa 0.736 0.198 0.500\nTa 0.546 0.546 0.000\nTa -0.000 0.454 0.000\nTa 0.198 0.736 0.500\nTa 0.454 -0.000 0.000\nTa 0.264 0.462 0.500\nTa 0.462 0.264 0.500\nTa 0.802 0.538 0.500\nTa 0.538 0.802 0.500\nNi 0.667 0.333 0.000\nNi 0.333 0.667 0.000\nS 0.730 0.730 0.500\nS 0.000 0.705 0.000\nS 0.295 0.295 0.000\nS 0.705 0.000 0.000\nS -0.000 0.270 0.500\nS 0.270 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHoS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 241 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1816", "output": "7.64 7.64 7.64\n30 30 30\nK 0.500 0.500 0.500\nHo 0.000 0.000 0.000\nS 0.735 0.735 0.735\nS 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMoN2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.16), 392 cm-1(0.47), 563 cm-1(1.0), 683 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22723", "output": "2.92 2.92 10.58\n90 90 119\nMg 0.000 0.000 0.000\nMg 0.000 0.000 0.500\nMo 0.667 0.333 0.250\nMo 0.333 0.667 0.750\nN 0.333 0.667 0.127\nN 0.333 0.667 0.373\nN 0.667 0.333 0.627\nN 0.667 0.333 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeRh.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 271 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8451", "output": "4.97 4.97 4.97\n90 90 90\nGe 0.168 0.332 0.668\nGe 0.332 0.668 0.168\nGe 0.668 0.168 0.332\nGe 0.832 0.832 0.832\nRh 0.886 0.614 0.386\nRh 0.614 0.386 0.886\nRh 0.386 0.886 0.614\nRh 0.114 0.114 0.114"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.39), 513 cm-1(1.0), 673 cm-1(0.06), 1085 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5284", "output": "4.11 4.11 5.67\n90 90 120\nSr 0.667 0.333 0.250\nSr 0.333 0.667 0.750\nH 0.667 0.333 0.750\nH 0.333 0.667 0.250\nH 0.000 0.000 0.000\nH 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: OsCl2O.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.79), 442 cm-1(0.14), 834 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2056", "output": "3.63 3.73 6.11\n107 107 90\nOs 0.000 0.000 0.000\nCl 0.356 0.856 0.712\nCl 0.644 0.144 0.288\nO -0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaFeF4.\nThe space group number is: 46.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.21), 211 cm-1(0.17), 302 cm-1(1.0), 382 cm-1(0.43), 492 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11314", "output": "5.41 5.36 6.56\n114 114 90\nCa 0.251 0.249 0.502\nCa 0.751 0.749 0.502\nFe 0.550 0.059 0.002\nFe 0.952 0.559 0.002\nF 0.451 0.312 0.269\nF 0.185 0.045 0.735\nF 0.583 0.673 0.760\nF 0.051 0.545 0.735\nF 0.825 0.915 0.244\nF 0.318 0.812 0.269\nF 0.920 0.415 0.244\nF 0.678 0.173 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGePCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.37), 392 cm-1(0.49), 513 cm-1(0.19), 623 cm-1(0.11), 764 cm-1(0.08), 804 cm-1(0.09), 935 cm-1(1.0), 985 cm-1(0.33), 1025 cm-1(0.67), 1045 cm-1(0.93), 1126 cm-1(0.77), 1206 cm-1(0.45), 1729 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45963", "output": "5.03 6.21 8.52\n90 93 90\nLi 0.776 0.466 0.180\nLi 0.224 0.966 0.820\nGe 0.214 0.253 0.338\nGe 0.786 0.753 0.662\nP 0.271 0.758 0.429\nP 0.729 0.258 0.571\nC 0.286 0.250 0.063\nC 0.714 0.750 0.937\nO 0.524 0.767 0.820\nO 0.797 0.452 0.676\nO 0.812 0.061 0.672\nO 0.128 0.765 0.584\nO 0.423 0.251 0.526\nO 0.577 0.751 0.474\nO 0.476 0.267 0.180\nO 0.188 0.561 0.328\nO 0.203 0.952 0.324\nO 0.952 0.758 0.876\nO 0.048 0.258 0.124\nO 0.671 0.722 0.076\nO 0.872 0.265 0.416\nO 0.329 0.222 0.924"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2DyBiO6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.41), 171 cm-1(0.6), 231 cm-1(0.6), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29368", "output": "6.15 6.15 6.15\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nDy 0.500 0.500 0.500\nBi -0.000 0.000 -0.000\nO 0.755 0.245 0.755\nO 0.245 0.245 0.755\nO 0.755 0.755 0.245\nO 0.245 0.755 0.755\nO 0.755 0.245 0.245\nO 0.245 0.755 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCuO3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 593 cm-1(1.0), 804 cm-1(0.29), 894 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54453", "output": "3.19 4.47 5.62\n112 106 89\nV 0.726 0.337 0.103\nCu 0.404 0.007 0.462\nO 0.855 0.208 0.363\nO 0.582 0.004 0.813\nO 0.243 0.558 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.18), 251 cm-1(0.08), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48750", "output": "5.19 5.19 5.58\n62 62 60\nLi 0.202 0.202 0.393\nLi 0.702 0.702 0.893\nV 0.494 0.494 0.519\nV 0.994 0.994 0.019\nF 0.403 0.080 0.741\nF 0.276 0.580 0.241\nF 0.903 0.276 0.241\nF 0.776 0.403 0.741\nF 0.080 0.776 0.741\nF 0.580 0.903 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSb4O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 201 cm-1(1.0), 261 cm-1(0.23), 322 cm-1(0.53), 362 cm-1(0.23), 422 cm-1(0.83), 523 cm-1(0.22), 553 cm-1(0.25), 573 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9285", "output": "3.28 7.08 9.44\n65 99 89\nZn 0.484 0.910 0.816\nSb 0.326 0.741 0.500\nSb 0.008 0.318 0.865\nSb 0.133 0.615 0.116\nSb 0.798 0.197 0.446\nO 0.211 0.312 0.271\nO 0.691 0.660 0.232\nO 0.455 0.251 0.758\nO 0.918 0.609 0.684\nO 0.766 -0.040 0.379\nO 0.046 0.904 0.940\nO 0.372 0.966 0.593\nO 0.570 0.566 -0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH4Cl2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.55), 231 cm-1(0.26), 271 cm-1(0.54), 442 cm-1(1.0), 653 cm-1(0.27), 1588 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24028", "output": "3.66 5.59 5.59\n98 95 95\nMg 0.000 0.000 0.000\nH 0.836 0.223 0.606\nH 0.164 0.394 0.777\nH 0.164 0.777 0.394\nH 0.836 0.606 0.223\nCl 0.439 0.756 0.756\nCl 0.561 0.244 0.244\nO -0.000 0.240 0.760\nO 0.000 0.760 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAuO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.06), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36788", "output": "4.09 6.08 6.39\n90 71 90\nK 0.290 0.250 0.420\nK 0.710 0.750 0.580\nAu 0.997 0.750 0.006\nAu 0.003 0.250 0.994\nO 0.889 0.494 0.221\nO 0.111 0.506 0.779\nO 0.111 0.994 0.779\nO 0.889 0.006 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgNO2.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8098", "output": "3.24 4.46 4.46\n69 68 68\nAg 0.000 0.955 0.045\nN -0.000 0.392 0.608\nO 0.838 0.688 0.636\nO 0.162 0.364 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 191 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33806", "output": "9.55 9.55 3.88\n90 90 120\nPm 0.667 0.333 0.250\nPm 0.333 0.667 0.750\nBr 0.796 0.204 0.750\nBr 0.407 0.204 0.750\nBr 0.796 0.593 0.750\nBr 0.204 0.796 0.250\nBr 0.593 0.796 0.250\nBr 0.204 0.407 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 231 cm-1(0.72), 432 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7675", "output": "3.79 3.79 5.96\n90 90 119\nSm 0.667 0.333 0.752\nSm 0.333 0.667 0.248\nO 0.667 0.333 0.354\nO 0.333 0.667 0.646\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 291 cm-1(0.26), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38026", "output": "3.61 3.61 5.14\n90 90 90\nSc 0.000 0.500 0.708\nSc 0.500 0.000 0.292\nO 0.500 0.500 0.500\nO 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2Se2S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28875", "output": "3.35 3.35 36.11\n89 89 119\nTe 0.333 0.667 0.333\nTe 0.333 0.667 0.227\nW 0.333 0.667 0.093\nW 0.333 0.666 0.474\nW 0.667 0.333 0.280\nW 0.667 0.333 0.656\nSe 0.333 0.666 0.702\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.610\nS 0.667 0.334 0.051\nS 0.667 0.334 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BH5CN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.53), 211 cm-1(0.35), 382 cm-1(0.12), 503 cm-1(0.1), 734 cm-1(0.15), 915 cm-1(0.22), 945 cm-1(0.3), 1095 cm-1(0.51), 1146 cm-1(1.0), 1186 cm-1(0.27), 1397 cm-1(0.98), 1608 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33308", "output": "7.72 6.38 6.70\n90 90 90\nB 0.728 0.127 0.652\nB 0.272 0.873 0.152\nB 0.772 0.627 0.152\nB 0.228 0.373 0.652\nH 0.309 0.369 0.497\nH 0.691 0.631 -0.003\nH 0.191 0.869 -0.003\nH 0.809 0.131 0.497\nH 0.175 0.199 0.696\nH 0.825 0.801 0.196\nH 0.675 0.301 0.696\nH 0.281 0.461 0.961\nH 0.719 0.539 0.461\nH 0.325 0.699 0.196\nH 0.781 0.039 0.961\nH 0.454 0.361 0.850\nH 0.546 0.639 0.350\nH 0.046 0.861 0.350\nH 0.954 0.139 0.850\nH 0.392 0.606 0.794\nH 0.608 0.394 0.294\nH 0.108 0.106 0.294\nH 0.892 0.894 0.794\nH 0.219 0.961 0.461\nC 0.070 0.528 0.632\nC 0.930 0.472 0.132\nC 0.570 0.972 0.632\nC 0.430 0.028 0.132\nN 0.047 0.357 0.119\nN 0.848 0.044 0.828\nN 0.152 0.956 0.328\nN 0.652 0.544 0.328\nN 0.348 0.456 0.828\nN 0.453 0.857 0.619\nN 0.547 0.143 0.119\nN 0.953 0.643 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnH4N2F2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.39), 171 cm-1(0.38), 402 cm-1(0.65), 462 cm-1(1.0), 503 cm-1(0.21), 754 cm-1(0.34), 834 cm-1(0.76), 955 cm-1(0.55), 1518 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33072", "output": "5.63 5.63 5.04\n74 105 145\nSn 0.000 0.000 0.000\nH 0.389 0.611 0.562\nH 0.611 0.389 0.438\nH 0.295 0.705 0.776\nH 0.705 0.295 0.224\nN 0.390 0.610 0.767\nN 0.610 0.390 0.233\nF 0.121 0.879 0.750\nF 0.879 0.121 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuCN.\nThe space group number is: 183.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 362 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8682", "output": "3.40 3.40 5.10\n90 90 120\nAu 0.000 0.000 0.019\nC 0.000 0.000 0.399\nN 0.000 0.000 0.628"}, {"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: 764 cm-1(0.06), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62568", "output": "2.51 2.51 7.01\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nN -0.000 0.000 0.250\nN 0.000 -0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3MoO3F3.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.08), 221 cm-1(0.26), 302 cm-1(0.18), 362 cm-1(0.07), 432 cm-1(0.17), 794 cm-1(1.0), 864 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11485", "output": "5.86 5.86 5.86\n57 57 57\nNa 0.773 0.773 0.773\nNa 0.490 0.490 0.490\nNa 0.271 0.271 0.271\nMo -0.000 -0.000 -0.000\nO 0.311 0.747 0.094\nO 0.094 0.311 0.747\nO 0.747 0.094 0.311\nF 0.641 0.177 0.871\nF 0.177 0.871 0.641\nF 0.871 0.641 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAgO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 503 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52268", "output": "3.83 6.55 3.83\n106 60 106\nLa 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.110 0.331 0.110\nO 0.890 0.669 0.890"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3As2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0), 161 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8215", "output": "10.16 10.16 10.16\n23 23 23\nTe 0.215 0.215 0.215\nTe 0.783 0.783 0.783\nTe 0.999 0.999 0.999\nAs 0.603 0.603 0.603\nAs 0.396 0.396 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.33), 241 cm-1(0.12), 312 cm-1(0.13), 362 cm-1(0.55), 402 cm-1(0.35), 442 cm-1(0.41), 523 cm-1(0.59), 593 cm-1(0.51), 925 cm-1(0.55), 965 cm-1(0.79), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51903", "output": "4.59 5.46 7.54\n90 126 90\nLi 0.353 0.673 0.959\nLi 0.551 0.933 0.600\nLi 0.776 0.530 0.361\nLi 0.353 0.327 0.459\nLi 0.928 0.055 0.965\nLi 0.776 0.470 0.861\nLi 0.551 0.067 0.100\nLi 0.928 0.945 0.465\nC 0.143 0.199 0.745\nC 0.143 0.801 0.245\nO 0.451 0.801 0.245\nO 0.212 0.668 0.427\nO 0.841 0.716 0.046\nO 0.212 0.332 0.927\nO 0.841 0.284 0.546\nO 0.069 0.052 0.271\nO 0.451 0.199 0.745\nO 0.069 0.948 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.15), 151 cm-1(0.53), 271 cm-1(1.0), 302 cm-1(0.67), 462 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50884", "output": "5.76 5.85 5.76\n119 60 119\nSc 0.221 0.662 0.221\nSc 0.721 0.162 0.721\nBi 0.001 0.004 0.001\nBi 0.501 0.504 0.501\nO 0.052 0.357 0.429\nO 0.552 0.857 0.376\nO 0.376 0.857 0.929\nO 0.429 0.357 0.876\nO 0.876 0.357 0.052\nO 0.929 0.857 0.552"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 322 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3078", "output": "5.02 3.42 8.86\n90 97 90\nTi 0.283 0.750 0.652\nTi 0.717 0.250 0.348\nS 0.881 0.750 0.174\nS 0.119 0.250 0.826\nS 0.239 0.250 0.450\nS 0.761 0.750 0.550\nS 0.526 0.250 0.822\nS 0.474 0.750 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CeP2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.39), 241 cm-1(0.14), 322 cm-1(1.0), 342 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3069", "output": "4.14 4.14 6.65\n90 90 120\nLi 0.667 0.333 0.378\nLi 0.333 0.667 0.622\nCe 0.000 0.000 0.000\nP 0.667 0.333 0.766\nP 0.333 0.667 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErBi2IO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 392 cm-1(0.3), 452 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26387", "output": "3.92 3.92 9.63\n90 90 90\nEr 0.000 0.000 0.000\nBi 0.500 0.500 0.257\nBi 0.500 0.500 0.743\nI 0.000 0.000 0.500\nO 0.500 0.000 0.860\nO 0.500 0.000 0.140\nO 0.000 0.500 0.140\nO 0.000 0.500 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2MnSi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.13), 201 cm-1(1.0), 291 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37097", "output": "4.48 4.48 4.48\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nSi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBr.\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-1951", "output": "4.20 4.20 4.20\n60 59 60\nNa 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: Te4Mo3WS4.\nThe space group number is: 8.\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-29084", "output": "3.37 3.37 32.83\n90 90 120\nTe 0.665 0.330 0.014\nTe 0.666 0.333 0.418\nTe 0.668 0.336 0.129\nTe 0.669 0.338 0.533\nMo 0.333 0.666 0.072\nMo 0.334 0.669 0.475\nMo 0.667 0.333 0.274\nW 0.666 0.331 0.682\nS 0.334 0.669 0.320\nS 0.334 0.667 0.728\nS 0.332 0.665 0.228\nS 0.331 0.662 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe4.\nThe space group number is: 164.\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-28835", "output": "3.33 3.33 35.20\n90 90 119\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.095\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.143\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2TeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 322 cm-1(1.0), 402 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46049", "output": "3.88 3.88 7.18\n89 90 120\nHo 0.333 0.667 0.305\nHo 0.667 0.333 0.695\nTe 0.000 0.000 -0.000\nO 0.333 0.667 0.620\nO 0.667 0.333 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeS.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1167", "output": "3.44 3.44 3.44\n59 59 60\nBe 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: PbI2.\nThe space group number is: 156.\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-29527", "output": "4.59 4.59 21.15\n90 90 119\nPb 0.667 0.333 0.667\nPb 0.000 0.000 0.333\nPb 0.000 0.000 0.000\nI 0.333 0.667 0.423\nI 0.333 0.667 0.090\nI 0.000 0.000 0.577\nI 0.667 0.333 0.911\nI 0.667 0.333 0.243\nI 0.333 0.667 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29625", "output": "4.29 4.29 20.62\n90 90 120\nCd 0.667 0.333 0.083\nCd 0.000 0.000 0.417\nCd 0.000 0.000 0.750\nI 0.667 0.333 0.666\nI 0.333 0.667 0.834\nI 0.333 0.667 0.167\nI 0.667 0.333 0.333\nI 0.000 0.000 -0.001\nI 0.333 0.667 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33838", "output": "9.58 9.58 3.76\n90 90 120\nTb 0.333 0.667 0.750\nTb 0.667 0.333 0.250\nBr 0.206 0.412 0.250\nBr 0.588 0.794 0.250\nBr 0.206 0.794 0.250\nBr 0.794 0.588 0.750\nBr 0.412 0.206 0.750\nBr 0.794 0.206 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2H6Pt.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 1678 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51750", "output": "5.71 5.71 5.71\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nH 0.206 0.794 0.794\nH 0.206 0.206 0.794\nH 0.206 0.794 0.206\nH 0.794 0.206 0.206\nH 0.794 0.794 0.206\nH 0.794 0.206 0.794\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 221 cm-1(0.74), 412 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7982", "output": "3.90 3.90 6.09\n90 90 120\nPr 0.667 0.333 0.247\nPr 0.333 0.667 0.753\nO 0.667 0.333 0.646\nO 0.333 0.667 0.354\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5851", "output": "3.30 3.86 8.26\n90 90 90\nCr 0.000 0.000 0.602\nCr 0.500 0.500 0.398\nBr 0.000 0.500 0.175\nBr 0.500 0.000 0.825\nO 0.500 0.000 0.452\nO 0.000 0.500 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaP.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.53), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9089", "output": "7.63 7.63 5.72\n90 90 120\nCa 0.357 0.357 0.500\nCa 0.643 0.000 0.500\nCa 0.000 0.643 0.500\nCa 0.691 0.691 0.000\nCa 0.309 0.000 0.000\nCa 0.000 0.309 0.000\nP 0.667 0.333 0.204\nP 0.667 0.333 0.796\nP 0.333 0.667 0.796\nP 0.333 0.667 0.204\nP 0.000 0.000 0.698\nP 0.000 0.000 0.302"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSCl.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.71), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3825", "output": "3.94 5.31 7.44\n90 90 90\nEr 0.000 0.000 0.154\nEr 0.500 0.500 0.846\nS 0.500 0.000 0.901\nS 0.000 0.500 0.099\nCl 0.000 0.500 0.610\nCl 0.500 0.000 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaI.\nThe space group number is: 141.\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-79550", "output": "4.41 4.41 8.17\n105 105 90\nNa 0.125 0.375 0.250\nNa 0.875 0.625 0.750\nI 0.625 0.875 0.250\nI 0.375 0.125 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2Se3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28896", "output": "3.38 3.38 36.41\n90 90 120\nTe 0.667 0.333 0.417\nTe 0.667 0.333 0.521\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.278\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.705\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.143\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSb.\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-36322", "output": "4.35 4.35 4.35\n60 60 60\nMn 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: KCl.\nThe space group number is: 225.\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-1145", "output": "4.43 4.43 4.43\n60 60 60\nK 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeBr2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 161 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74304", "output": "5.38 5.38 5.38\n119 119 90\nSr 0.250 0.750 0.500\nBe 0.750 0.250 0.500\nBr 0.000 0.000 0.000\nBr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBiF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70148", "output": "4.62 4.62 4.62\n90 90 90\nBe 0.000 0.000 0.000\nBi 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29672", "output": "4.29 4.29 55.01\n90 90 120\nCd 0.000 0.000 0.781\nCd 0.000 0.000 0.406\nCd 0.000 0.000 0.906\nCd 0.667 0.333 0.531\nCd 0.667 0.333 0.281\nCd 0.000 0.000 0.156\nCd 0.667 0.333 0.031\nCd 0.667 0.333 0.656\nI 0.000 0.000 0.625\nI 0.667 0.333 0.375\nI 0.000 0.000 0.500\nI 0.333 0.667 0.938\nI 0.333 0.667 0.313\nI 0.667 0.333 0.875\nI 0.333 0.667 0.188\nI 0.000 0.000 0.250\nI 0.333 0.667 0.438\nI 0.333 0.667 0.063\nI 0.333 0.667 0.688\nI 0.667 0.333 0.125\nI 0.333 0.667 0.563\nI 0.333 0.667 0.813\nI 0.667 0.333 0.750\nI 0.000 0.000 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSnP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2337", "output": "5.71 5.71 7.00\n114 114 90\nZn 0.250 0.750 0.500\nZn 0.000 0.000 0.000\nSn 0.750 0.250 0.500\nSn 0.500 0.500 0.000\nP 0.352 0.375 0.250\nP 0.125 0.648 0.750\nP 0.625 0.102 0.750\nP 0.898 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2GeSe4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 261 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8828", "output": "8.06 10.48 6.70\n29 53 39\nZn -0.000 0.000 0.000\nZn 0.500 0.000 0.000\nGe 0.250 0.500 -0.000\nSe 0.392 0.500 0.230\nSe 0.108 0.014 0.256\nSe 0.878 0.500 0.230\nSe 0.622 0.986 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 231 cm-1(0.9), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28807", "output": "3.33 3.33 35.20\n90 90 119\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nSe 0.333 0.667 0.329\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.234\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1459", "output": "4.44 4.44 4.44\n60 60 60\nTm 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: Mg2Sb2O5.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 251 cm-1(0.22), 312 cm-1(0.58), 402 cm-1(1.0), 492 cm-1(0.55), 553 cm-1(0.12), 693 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9564", "output": "3.14 9.59 8.39\n89 89 90\nMg 0.500 -0.015 0.819\nMg 0.500 -0.019 0.170\nMg 0.500 0.519 0.670\nMg 0.500 0.515 0.319\nSb 0.000 0.796 0.538\nSb -0.000 0.198 0.466\nSb -0.000 0.704 0.038\nSb 0.000 0.302 0.966\nO 0.500 0.736 0.688\nO 0.000 0.447 0.801\nO 0.500 0.198 0.855\nO 0.500 0.764 0.188\nO 0.000 0.552 0.499\nO -0.000 0.053 0.302\nO -0.000 0.524 0.164\nO -0.000 -0.052 -0.001\nO 0.000 0.976 0.664\nO 0.500 0.302 0.355"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.77), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29867", "output": "4.47 5.47 5.47\n33 35 35\nNi 0.000 0.887 0.113\nH 0.223 0.554 0.779\nH 0.777 0.221 0.446\nO 0.442 0.554 0.779\nO 0.558 0.221 0.446"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.96), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38033", "output": "3.74 3.74 7.35\n90 90 90\nGe 0.500 0.000 0.807\nGe 0.000 0.500 0.193\nCl 0.000 0.500 0.657\nCl 0.500 0.000 0.343\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: LiAgC2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.21), 452 cm-1(1.0), 543 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54981", "output": "3.75 3.75 5.32\n90 90 119\nLi 0.333 0.667 0.500\nAg 0.000 0.000 0.000\nC 0.000 0.000 0.383\nC 0.000 0.000 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KH8N3.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.79), 181 cm-1(0.65), 231 cm-1(0.38), 372 cm-1(0.71), 422 cm-1(0.98), 553 cm-1(0.39), 643 cm-1(0.61), 683 cm-1(0.47), 1156 cm-1(1.0), 1196 cm-1(0.59), 1528 cm-1(0.24), 1628 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39434", "output": "5.99 5.99 6.55\n90 90 69\nK 0.062 0.062 0.250\nK 0.938 0.938 0.750\nH 0.522 0.791 0.972\nH 0.488 0.077 0.939\nH 0.580 0.413 0.877\nH 0.405 0.922 0.758\nH 0.922 0.405 0.742\nH 0.413 0.580 0.623\nH 0.791 0.522 0.528\nH 0.077 0.488 0.561\nH 0.512 0.923 0.439\nH 0.420 0.587 0.377\nH 0.595 0.078 0.258\nH 0.078 0.595 0.242\nH 0.587 0.420 0.123\nH 0.923 0.512 0.061\nH 0.209 0.478 0.028\nH 0.478 0.209 0.472\nN 0.950 0.409 0.587\nN 0.678 0.322 0.000\nN 0.050 0.591 0.087\nN 0.591 0.050 0.413\nN 0.322 0.678 0.500\nN 0.409 0.950 0.913"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 362 cm-1(0.99), 412 cm-1(0.15), 442 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28545", "output": "3.24 3.24 19.19\n94 90 120\nMo 0.223 0.446 0.017\nW 0.445 0.890 0.681\nW 0.665 0.331 0.343\nSe 0.748 0.496 0.591\nSe 0.808 0.617 0.771\nS 0.359 0.719 0.424\nS 0.529 0.058 0.936\nS 0.584 0.167 0.098\nS 0.305 0.609 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAs.\nThe space group number is: 216.\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-1174", "output": "4.05 4.05 4.05\n60 60 59\nGa 0.000 0.000 0.000\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.06), 392 cm-1(1.0), 533 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30194", "output": "3.78 3.78 8.32\n90 90 90\nTm 0.000 0.500 0.134\nTm 0.500 0.000 0.866\nBr 0.000 0.500 0.669\nBr 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: TbBi5O9.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.73), 201 cm-1(1.0), 251 cm-1(0.32), 332 cm-1(0.55), 432 cm-1(0.43), 503 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52227", "output": "3.80 6.95 9.56\n84 76 87\nTb 0.032 0.988 0.018\nBi 0.173 0.404 0.655\nBi 0.526 0.460 0.994\nBi 0.330 0.108 0.348\nBi 0.846 0.617 0.328\nBi 0.648 0.876 0.660\nO 0.824 0.197 0.553\nO 0.175 0.754 0.540\nO 0.358 0.440 0.302\nO 0.471 0.149 0.107\nO 0.082 0.297 0.890\nO 0.625 0.905 0.887\nO 0.641 0.549 0.742\nO 0.908 0.944 0.275\nO 0.965 0.648 0.093"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe space group number is: 186.\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-22618", "output": "3.83 3.83 6.30\n90 90 120\nZn 0.333 0.667 0.001\nZn 0.667 0.333 0.501\nS 0.333 0.667 0.374\nS 0.667 0.333 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.22), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2775", "output": "4.93 4.93 4.93\n97 97 97\nBa 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nF 0.423 0.774 0.774\nF 0.774 0.774 0.423\nF 0.577 0.226 0.226\nF 0.226 0.577 0.226\nF 0.226 0.226 0.577\nF 0.774 0.423 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI2.\nThe space group number is: 141.\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-60703", "output": "8.90 8.90 13.92\n108 108 90\nHg 0.185 0.689 0.378\nHg 0.189 0.685 0.878\nHg 0.693 0.689 0.378\nHg 0.307 0.311 0.622\nHg 0.811 0.315 0.122\nHg 0.189 0.193 0.878\nHg 0.815 0.311 0.622\nHg 0.811 0.807 0.122\nI 0.489 0.239 0.479\nI 0.610 0.360 0.250\nI 0.738 0.488 0.976\nI 0.739 0.989 0.979\nI 0.140 0.890 0.250\nI 0.610 0.890 0.250\nI 0.261 0.011 0.021\nI 0.988 0.238 0.476\nI 0.140 0.360 0.250\nI 0.390 0.640 0.750\nI 0.262 0.512 0.024\nI 0.390 0.110 0.750\nI 0.012 0.762 0.524\nI 0.511 0.761 0.521\nI 0.860 0.110 0.750\nI 0.860 0.640 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNiC2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.1), 1317 cm-1(0.14), 1487 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48199", "output": "4.82 7.67 6.24\n90 105 90\nLi 0.649 0.047 0.642\nLi 0.351 0.547 0.358\nNi 0.002 0.000 0.244\nNi -0.002 0.500 0.756\nC 0.135 0.260 0.117\nC 0.144 0.244 0.611\nC 0.865 0.760 0.883\nC 0.856 0.744 0.389\nO 0.904 0.255 0.669\nO 0.096 0.755 0.331\nO 0.243 0.103 0.558\nO 0.274 0.394 0.619\nO 0.720 0.617 0.874\nO 0.221 0.409 0.074\nO 0.893 0.235 0.169\nO 0.107 0.735 0.831\nO 0.757 0.603 0.442\nO 0.280 0.117 0.126\nO 0.779 0.909 0.926\nO 0.726 0.894 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2S3.\nThe space group number is: 169.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.38), 261 cm-1(0.39), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7066", "output": "6.54 6.54 17.24\n90 90 120\nAl 0.988 0.648 0.549\nAl 0.012 0.352 0.049\nAl 0.660 0.012 0.216\nAl 0.698 0.003 0.851\nAl 0.302 0.997 0.351\nAl 0.340 0.988 0.716\nAl 0.003 0.305 0.684\nAl 0.648 0.660 0.382\nAl 0.352 0.340 0.882\nAl 0.695 0.698 0.017\nAl 0.997 0.695 0.184\nAl 0.305 0.302 0.517\nS 0.351 0.307 0.663\nS 0.712 0.664 0.873\nS 0.693 0.044 0.996\nS 0.342 0.337 0.015\nS 0.336 0.048 0.207\nS 0.956 0.649 0.329\nS 0.005 0.342 0.182\nS 0.649 0.693 0.163\nS 0.288 0.336 0.373\nS -0.005 0.658 0.682\nS 0.337 -0.005 0.848\nS 0.952 0.288 0.540\nS 0.307 0.956 0.496\nS 0.664 0.952 0.707\nS 0.048 0.712 0.040\nS 0.663 0.005 0.348\nS 0.044 0.351 0.829\nS 0.658 0.663 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiB.\nThe space group number is: 216.\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-36109", "output": "3.92 3.92 3.92\n60 60 60\nBi 0.750 0.750 0.750\nB 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaGaO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.64), 271 cm-1(0.89), 342 cm-1(0.2), 382 cm-1(0.31), 462 cm-1(0.63), 503 cm-1(1.0), 563 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59246", "output": "5.01 5.63 9.34\n90 90 90\nTa 0.762 0.583 0.127\nTa 0.762 0.083 0.373\nTa 0.262 0.917 0.627\nTa 0.262 0.417 0.873\nGa 0.246 0.433 0.379\nGa 0.746 0.567 0.621\nGa 0.746 0.067 0.879\nGa 0.246 0.933 0.121\nO 0.922 0.363 0.991\nO 0.417 0.140 0.987\nO 0.577 0.353 0.759\nO 0.076 0.123 0.762\nO 0.577 0.853 0.741\nO 0.076 0.623 0.738\nO 0.417 0.640 0.513\nO 0.576 0.377 0.262\nO 0.917 0.360 0.487\nO 0.422 0.137 0.491\nO 0.422 0.637 0.009\nO 0.077 0.147 0.259\nO 0.576 0.877 0.238\nO 0.077 0.647 0.241\nO 0.922 0.863 0.509\nO 0.917 0.860 0.013"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHo2Se4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53592", "output": "6.99 4.10 7.14\n90 108 90\nCa 0.000 0.500 0.500\nHo 0.000 0.000 0.000\nHo 0.500 0.500 0.000\nSe 0.243 0.500 0.234\nSe 0.259 0.000 0.757\nSe 0.741 0.000 0.243\nSe 0.757 0.500 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.11), 312 cm-1(0.47), 362 cm-1(0.88), 382 cm-1(0.88), 412 cm-1(0.4), 482 cm-1(0.92), 513 cm-1(0.39), 563 cm-1(0.52), 593 cm-1(0.92), 683 cm-1(0.47), 774 cm-1(0.6), 844 cm-1(0.29), 945 cm-1(0.98), 985 cm-1(0.18), 1156 cm-1(0.48), 1276 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37958", "output": "5.08 5.14 7.27\n90 90 90\nAl 0.248 -0.000 0.500\nAl 0.252 0.000 1.000\nAl 0.748 0.500 0.500\nAl 0.752 0.500 0.000\nH 0.965 0.706 0.747\nH 0.919 0.833 0.203\nH 0.715 0.040 0.979\nH 0.581 0.167 0.703\nH 0.535 0.294 0.247\nH 0.785 0.960 0.479\nH 0.419 0.667 0.797\nH 0.285 0.540 0.521\nH 0.215 0.460 0.021\nH 0.081 0.333 0.297\nH 0.035 0.206 0.753\nH 0.465 0.794 0.253\nO 0.868 0.538 0.750\nO 0.632 0.462 0.250\nO 0.585 0.177 0.941\nO 0.573 0.181 0.565\nO 0.427 0.681 0.935\nO 0.132 0.038 0.750\nO 0.368 0.962 0.250\nO 0.085 0.323 0.059\nO 0.073 0.319 0.435\nO 0.915 0.823 0.441\nO 0.415 0.677 0.559\nO 0.927 0.819 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBr.\nThe space group number is: 225.\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-78661", "output": "4.70 4.70 4.70\n60 60 59\nTl 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: MoS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 452 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54", "output": "3.19 3.19 12.48\n90 90 119\nMo 0.667 0.333 0.250\nMo 0.333 0.667 0.750\nS 0.333 0.667 0.124\nS 0.667 0.333 0.624\nS 0.333 0.667 0.376\nS 0.667 0.333 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBi2IO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 392 cm-1(0.47), 442 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26392", "output": "3.94 3.94 9.64\n90 90 90\nY 0.000 0.000 0.000\nBi 0.500 0.500 0.742\nBi 0.500 0.500 0.258\nI 0.000 0.000 0.500\nO 0.000 0.500 0.858\nO 0.000 0.500 0.142\nO 0.500 0.000 0.858\nO 0.500 0.000 0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BC2N.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 754 cm-1(1.0), 1045 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36192", "output": "2.57 2.57 3.67\n90 90 90\nB 0.500 0.500 0.500\nC 0.000 0.500 0.248\nC 0.500 0.000 0.752\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sc2MnGe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.32), 181 cm-1(0.2), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37104", "output": "4.53 4.53 4.53\n60 60 60\nSc 0.000 0.000 0.000\nSc 0.750 0.750 0.750\nMn 0.500 0.500 0.500\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5173", "output": "4.59 4.59 7.03\n90 90 120\nPb 0.000 0.000 0.000\nI 0.333 0.667 0.269\nI 0.667 0.333 0.731"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(1.0), 533 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12019", "output": "2.82 2.82 9.78\n82 82 59\nCo 1.000 1.000 0.007\nO 0.363 0.363 0.910\nO 0.637 0.637 0.103"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiSO4.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 402 cm-1(0.23), 472 cm-1(0.11), 613 cm-1(0.09), 1065 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58322", "output": "5.11 5.11 8.71\n90 90 119\nK 0.000 0.000 0.990\nK 0.000 0.000 0.490\nLi 0.333 0.667 0.803\nLi 0.667 0.333 0.303\nS 0.333 0.667 0.192\nS 0.667 0.333 0.692\nO 0.338 0.943 0.248\nO 0.943 0.606 0.748\nO 0.333 0.667 0.022\nO 0.606 0.662 0.248\nO 0.667 0.333 0.522\nO 0.057 0.394 0.248\nO 0.662 0.057 0.748\nO 0.394 0.338 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BP.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 784 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36204", "output": "3.20 3.20 5.32\n90 90 120\nB 0.667 0.333 0.500\nB 0.333 0.667 1.000\nP 0.667 0.333 0.125\nP 0.333 0.667 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO3.\nThe space group number is: 191.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.32), 271 cm-1(1.0), 472 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7998", "output": "3.91 3.92 4.14\n90 90 119\nU 0.941 0.000 0.000\nO 0.275 0.667 0.000\nO 0.941 1.000 0.500\nO 0.608 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na5Al3F14.\nThe space group number is: 128.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.19), 131 cm-1(0.28), 211 cm-1(0.12), 251 cm-1(0.13), 342 cm-1(0.84), 392 cm-1(0.12), 583 cm-1(1.0), 633 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21025", "output": "7.02 7.02 10.46\n90 90 90\nNa 0.000 0.000 0.500\nNa 0.500 0.500 0.000\nNa 0.280 0.780 0.250\nNa 0.220 0.280 0.250\nNa 0.780 0.720 0.250\nNa 0.720 0.220 0.250\nNa 0.280 0.780 0.750\nNa 0.220 0.280 0.750\nNa 0.780 0.720 0.750\nNa 0.720 0.220 0.750\nAl 0.000 0.500 0.500\nAl 0.500 0.000 0.000\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nAl 0.000 0.500 0.000\nF 0.459 0.181 0.121\nF 0.927 0.752 0.000\nF 0.427 0.748 0.500\nF 0.573 0.252 0.500\nF 0.248 0.927 0.000\nF 0.752 0.073 0.000\nF 0.073 0.248 0.000\nF 0.500 0.500 0.673\nF 0.000 0.000 0.827\nF 0.500 0.500 0.327\nF 0.000 0.000 0.173\nF 0.181 0.541 0.121\nF 0.541 0.819 0.121\nF 0.459 0.181 0.879\nF 0.319 0.041 0.379\nF 0.819 0.459 0.121\nF 0.041 0.681 0.379\nF 0.959 0.319 0.379\nF 0.819 0.459 0.879\nF 0.541 0.819 0.879\nF 0.748 0.573 0.500\nF 0.319 0.041 0.621\nF 0.681 0.959 0.621\nF 0.181 0.541 0.879\nF 0.959 0.319 0.621\nF 0.041 0.681 0.621\nF 0.681 0.959 0.379\nF 0.252 0.427 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HF.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.67), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33027", "output": "2.65 2.65 5.27\n90 90 67\nH 0.428 0.428 0.581\nH 0.572 0.572 0.081\nF 0.646 0.646 0.581\nF 0.354 0.354 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 201 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22603", "output": "5.33 5.33 6.13\n90 90 90\nTl 0.250 0.291 0.243\nTl 0.250 0.791 0.757\nTl 0.750 0.291 0.757\nTl 0.750 0.791 0.243\nF 0.250 0.291 0.649\nF 0.750 0.791 0.649\nF 0.250 0.791 0.351\nF 0.750 0.291 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbH.\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-2014", "output": "4.21 4.21 4.21\n60 60 60\nRb 0.500 0.500 0.500\nH 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 352 cm-1(0.4), 402 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29019", "output": "3.28 3.28 33.26\n89 90 119\nTe 0.334 0.667 0.727\nTe 0.333 0.667 0.610\nMo 0.667 0.334 0.278\nW 0.333 0.667 0.092\nW 0.333 0.666 0.464\nW 0.667 0.333 0.669\nS 0.334 0.667 0.324\nS 0.666 0.333 0.046\nS 0.666 0.333 0.418\nS 0.667 0.333 0.139\nS 0.667 0.333 0.511\nS 0.333 0.667 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTe3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.6), 101 cm-1(1.0), 151 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60627", "output": "4.34 4.50 12.73\n90 99 90\nU 0.833 0.750 0.666\nU 0.167 0.250 0.334\nTe 0.704 0.750 0.409\nTe 0.296 0.250 0.591\nTe 0.926 0.250 0.852\nTe 0.074 0.750 0.148\nTe 0.574 0.250 0.147\nTe 0.426 0.750 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaYFeCuO5.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 171 cm-1(0.73), 231 cm-1(1.0), 342 cm-1(0.52), 382 cm-1(0.35), 492 cm-1(0.08), 553 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26879", "output": "3.90 3.90 7.67\n90 90 90\nBa 0.000 0.000 0.986\nY 0.000 0.000 0.459\nFe 0.500 0.500 0.700\nCu 0.500 0.500 0.254\nO 0.000 0.500 0.647\nO 0.500 0.000 0.647\nO 0.000 0.500 0.277\nO 0.500 0.000 0.277\nO 0.500 0.500 0.941"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaI4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.76), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47210", "output": "4.82 7.38 7.86\n89 90 90\nBa 0.514 0.003 0.505\nCa 0.015 0.503 0.006\nI 0.014 0.727 0.669\nI 0.015 0.280 0.342\nI 0.515 0.742 0.140\nI 0.514 0.264 0.871"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.43), 392 cm-1(0.26), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36780", "output": "2.97 3.26 5.29\n80 73 62\nLi 0.500 0.500 0.500\nAg 0.500 -0.000 -0.000\nO 0.899 0.930 0.272\nO 0.101 0.070 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaMo4Se8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 322 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57832", "output": "7.27 7.27 7.27\n60 60 60\nGa 0.000 0.000 0.000\nMo 0.400 0.800 0.400\nMo 0.800 0.400 0.400\nMo 0.400 0.400 0.800\nMo 0.400 0.400 0.400\nSe 0.137 0.590 0.137\nSe 0.590 0.137 0.137\nSe 0.137 0.137 0.590\nSe 0.636 0.636 0.636\nSe 0.636 0.636 0.092\nSe 0.092 0.636 0.636\nSe 0.636 0.092 0.636\nSe 0.137 0.137 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.25), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28770", "output": "3.29 3.29 34.39\n90 89 120\nMo 0.333 0.667 0.092\nMo 0.667 0.333 0.284\nW 0.333 0.667 0.470\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.706\nSe 0.667 0.333 0.043\nSe 0.667 0.333 0.141\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.425\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2I.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 80 cm-1(0.3), 161 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4210", "output": "4.18 13.96 15.46\n90 90 90\nTe 0.250 0.232 0.927\nTe 0.250 0.299 0.185\nTe 0.750 0.701 0.815\nTe 0.750 0.799 0.315\nTe 0.250 0.201 0.685\nTe 0.250 0.563 0.782\nTe 0.250 0.937 0.282\nTe 0.750 0.063 0.718\nTe 0.750 0.437 0.218\nTe 0.250 0.588 0.586\nTe 0.250 0.912 0.086\nTe 0.750 0.088 0.914\nTe 0.250 0.268 0.427\nTe 0.750 0.732 0.573\nTe 0.750 0.768 0.073\nTe 0.750 0.412 0.414\nI 0.250 0.874 0.839\nI 0.750 0.398 0.945\nI 0.250 0.602 0.055\nI 0.250 0.898 0.555\nI 0.750 0.102 0.445\nI 0.750 0.374 0.661\nI 0.250 0.626 0.339\nI 0.750 0.126 0.161"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaAuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.09), 291 cm-1(1.0), 523 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36751", "output": "3.88 3.88 6.39\n72 72 60\nLa 0.000 0.000 0.000\nAu 0.500 0.500 0.500\nO 0.612 0.612 0.163\nO 0.388 0.388 0.837"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P3N5.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.1), 472 cm-1(0.21), 593 cm-1(0.11), 804 cm-1(0.75), 905 cm-1(0.46), 985 cm-1(0.42), 1256 cm-1(0.49), 1296 cm-1(0.19), 1357 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22634", "output": "5.04 5.04 8.81\n100 101 108\nP 0.232 0.482 0.750\nP 0.375 0.662 0.444\nP 0.282 0.069 0.944\nP 0.625 0.338 0.556\nP 0.718 0.931 0.056\nP 0.768 0.518 0.250\nN 0.612 0.501 0.401\nN 0.300 0.228 0.807\nN 0.388 0.499 0.599\nN 0.600 0.212 0.099\nN 0.920 0.493 0.693\nN 0.700 0.772 0.193\nN 0.500 -0.000 0.500\nN 0.400 0.788 0.901\nN 0.080 0.507 0.307\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe space group number is: 42.\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-78317", "output": "4.04 4.04 10.72\n84 79 60\nCe 0.925 0.150 1.000\nSe 0.339 0.484 0.838\nSe 0.178 0.484 0.162"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.51), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79569", "output": "3.50 3.50 4.22\n90 90 119\nMg 0.667 0.333 0.750\nMg 0.333 0.667 0.250\nO 0.667 0.333 0.250\nO 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.37), 352 cm-1(0.44), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50620", "output": "3.40 6.47 3.40\n105 60 105\nLi 0.145 0.435 0.145\nCo 0.001 0.003 0.001\nS 0.273 0.820 0.273\nS 0.734 0.201 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBrCl.\nThe space group number is: 62.\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-5443", "output": "4.94 7.97 10.01\n90 90 90\nBa 0.750 0.770 0.106\nBa 0.250 0.230 0.894\nBa 0.750 0.270 0.394\nBa 0.250 0.730 0.606\nBr 0.750 0.857 0.420\nBr 0.250 0.143 0.580\nBr 0.750 0.357 0.080\nBr 0.250 0.643 0.920\nCl 0.750 -0.016 0.838\nCl 0.250 0.016 0.162\nCl 0.750 0.484 0.662\nCl 0.250 0.516 0.338"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.82), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28864", "output": "3.29 3.29 34.58\n90 90 120\nMo 0.667 0.333 0.285\nW 0.333 0.667 0.093\nW 0.333 0.667 0.470\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.044\nSe 0.667 0.333 0.142\nSe 0.333 0.667 0.236\nSe 0.333 0.667 0.606\nS 0.667 0.333 0.425\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PICl6.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.09), 131 cm-1(0.23), 201 cm-1(0.72), 241 cm-1(0.23), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24625", "output": "9.32 9.32 5.57\n90 90 90\nP 0.000 0.000 0.500\nP 0.500 0.500 0.500\nI 0.000 0.500 0.168\nI 0.500 0.000 0.832\nCl 0.303 0.803 0.836\nCl 0.086 0.145 0.714\nCl 0.197 0.303 0.164\nCl 0.697 0.197 0.836\nCl 0.355 0.414 0.714\nCl 0.803 0.697 0.164\nCl 0.586 0.355 0.286\nCl 0.145 0.914 0.286\nCl 0.414 0.645 0.286\nCl 0.645 0.586 0.714\nCl 0.855 0.086 0.286\nCl 0.914 0.855 0.714"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3F2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.37), 503 cm-1(0.08), 764 cm-1(1.0), 814 cm-1(0.23), 864 cm-1(0.41), 1206 cm-1(0.44), 1246 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33874", "output": "4.89 4.17 6.51\n115 68 125\nH 0.874 0.471 0.197\nH 0.824 0.951 0.223\nH 0.271 0.387 0.470\nH 0.355 0.614 0.530\nH 0.097 0.049 0.777\nH 0.602 0.529 0.803\nF 0.985 0.717 0.141\nF 0.713 0.119 0.274\nF 0.869 0.880 0.725\nF 0.410 0.283 0.860"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSr3O4.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 322 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37916", "output": "5.30 5.30 5.30\n90 90 90\nBa 0.500 0.500 0.500\nSr 0.500 0.000 0.000\nSr 0.000 0.500 0.000\nSr 0.000 0.000 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\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: YbBr3.\nThe space group number is: 148.\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-30044", "output": "6.72 6.72 6.72\n65 65 65\nYb 0.196 0.196 0.196\nYb 0.804 0.804 0.804\nBr 0.125 0.750 0.372\nBr 0.372 0.125 0.750\nBr 0.750 0.372 0.125\nBr 0.250 0.628 0.875\nBr 0.628 0.875 0.250\nBr 0.875 0.250 0.628"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnSi3O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.28), 352 cm-1(0.26), 382 cm-1(0.26), 422 cm-1(0.34), 492 cm-1(0.4), 613 cm-1(0.12), 704 cm-1(0.21), 734 cm-1(0.17), 844 cm-1(0.77), 884 cm-1(0.75), 915 cm-1(0.47), 975 cm-1(1.0), 1015 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46747", "output": "5.01 6.25 6.15\n75 73 74\nLi 0.744 0.857 0.350\nLi 0.229 0.124 0.675\nMn 0.374 0.622 0.717\nSi 0.709 0.826 0.885\nSi 0.660 0.396 0.245\nSi 0.265 0.187 0.117\nO 0.026 0.865 0.842\nO 0.928 0.167 0.241\nO 0.581 0.899 0.659\nO 0.660 0.544 0.423\nO 0.284 0.319 0.857\nO 0.685 0.553 0.981\nO 0.490 0.942 0.112\nO 0.365 0.296 0.298"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTeH12O9.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.18), 231 cm-1(0.2), 291 cm-1(0.4), 362 cm-1(0.51), 432 cm-1(0.09), 613 cm-1(1.0), 653 cm-1(0.24), 794 cm-1(0.51), 844 cm-1(0.73), 894 cm-1(0.17), 1035 cm-1(0.21), 1628 cm-1(0.17), 1668 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32180", "output": "5.96 5.96 5.96\n98 98 98\nMg 0.003 0.003 0.003\nTe 0.553 0.553 0.553\nH 0.032 0.539 0.957\nH 0.957 0.032 0.539\nH 0.632 0.737 0.127\nH 0.127 0.632 0.737\nH 0.176 0.815 0.384\nH 0.423 0.283 0.080\nH 0.080 0.423 0.283\nH 0.283 0.080 0.423\nH 0.384 0.176 0.815\nH 0.815 0.384 0.176\nH 0.737 0.127 0.632\nH 0.539 0.957 0.032\nO 0.142 0.965 0.340\nO 0.965 0.340 0.142\nO 0.340 0.142 0.965\nO 0.875 0.051 0.672\nO 0.051 0.672 0.875\nO 0.672 0.875 0.051\nO 0.502 0.239 0.590\nO 0.239 0.590 0.502\nO 0.590 0.502 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaPO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.07), 312 cm-1(0.1), 482 cm-1(0.06), 643 cm-1(0.07), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34292", "output": "4.92 4.92 6.83\n90 90 90\nGa 0.822 0.822 0.750\nGa 0.178 0.178 0.250\nP 0.326 0.674 0.000\nP 0.674 0.326 0.500\nO 0.816 0.223 0.312\nO 0.184 0.777 0.812\nO 0.777 0.184 0.688\nO 0.728 0.634 0.527\nO 0.223 0.816 0.188\nO 0.634 0.728 0.973\nO 0.366 0.272 0.473\nO 0.272 0.366 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.38), 281 cm-1(1.0), 362 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28636", "output": "3.26 3.26 34.35\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7878", "output": "3.15 3.15 5.28\n90 90 120\nCo 0.333 0.667 0.003\nCo 0.667 0.333 0.503\nO 0.333 0.667 0.372\nO 0.667 0.333 0.872"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 131 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33797", "output": "10.44 10.44 4.42\n90 90 120\nAc 0.333 0.667 0.750\nAc 0.667 0.333 0.250\nI 0.199 0.397 0.250\nI 0.603 0.801 0.250\nI 0.199 0.801 0.250\nI 0.801 0.603 0.750\nI 0.397 0.199 0.750\nI 0.801 0.199 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSnO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.58), 191 cm-1(0.87), 261 cm-1(1.0), 342 cm-1(0.69), 402 cm-1(0.11), 633 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52785", "output": "5.68 5.68 5.68\n57 57 57\nMn 0.366 0.366 0.366\nMn 0.866 0.866 0.866\nSn 0.147 0.147 0.147\nSn 0.647 0.647 0.647\nO 0.037 0.764 0.437\nO 0.437 0.037 0.764\nO 0.764 0.437 0.037\nO 0.264 0.537 0.937\nO 0.537 0.937 0.264\nO 0.937 0.264 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDyS2.\nThe space group number is: 166.\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-37172", "output": "3.97 3.97 6.99\n73 73 60\nNa 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nS 0.743 0.743 0.770\nS 0.257 0.257 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P4PtF12.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.08), 462 cm-1(0.19), 764 cm-1(1.0), 804 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26746", "output": "7.06 7.06 7.06\n109 109 109\nP -0.000 -0.000 0.681\nP 0.000 0.681 -0.000\nP 0.681 0.000 0.000\nP 0.319 0.319 0.319\nPt 0.000 0.000 0.000\nF 0.498 0.291 0.498\nF 0.793 0.502 0.000\nF 0.502 0.793 0.000\nF -0.000 0.502 0.793\nF 0.207 0.207 0.709\nF 0.291 0.498 0.498\nF 0.793 0.000 0.502\nF 0.207 0.709 0.207\nF -0.000 0.793 0.502\nF 0.498 0.498 0.291\nF 0.709 0.207 0.207\nF 0.502 0.000 0.793"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaDy2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.43), 201 cm-1(1.0), 231 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13309", "output": "7.23 7.23 7.23\n109 109 109\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nDy 0.122 0.750 0.872\nDy 0.250 0.622 0.372\nDy 0.378 0.250 0.628\nDy 0.750 0.878 0.128\nS 0.138 0.138 0.144\nS 0.494 0.994 0.356\nS 0.362 0.506 0.000\nS 0.638 0.638 0.644\nS 0.494 0.994 0.856\nS 0.006 0.862 0.500\nS 0.862 0.506 1.000\nS 0.006 0.362 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28748", "output": "3.26 3.26 34.24\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBi3O7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 151 cm-1(1.0), 191 cm-1(0.5), 241 cm-1(0.91), 422 cm-1(0.42), 553 cm-1(0.19), 623 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13286", "output": "3.81 3.97 12.86\n81 81 59\nNb 0.482 0.457 0.493\nBi 0.964 0.064 0.987\nBi 0.207 0.286 0.261\nBi 0.722 0.810 0.725\nO 0.495 0.627 0.338\nO 0.792 0.876 0.531\nO 0.894 0.007 0.177\nO 0.130 0.253 0.452\nO 0.026 0.125 0.802\nO 0.427 0.496 0.647\nO 0.646 0.725 0.975"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbAsO4.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.48), 171 cm-1(0.26), 352 cm-1(0.16), 412 cm-1(0.2), 472 cm-1(0.23), 714 cm-1(0.74), 734 cm-1(1.0), 834 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10177", "output": "4.76 7.08 5.37\n90 95 90\nSb 0.187 0.750 0.668\nSb 0.813 0.250 0.332\nAs 0.706 0.750 0.112\nAs 0.294 0.250 0.888\nO 0.816 0.562 0.292\nO 0.184 0.062 0.708\nO 0.184 0.438 0.708\nO 0.816 0.938 0.292\nO 0.800 0.750 0.804\nO 0.200 0.250 0.196\nO 0.342 0.750 0.046\nO 0.658 0.250 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCl.\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-1954", "output": "3.93 3.93 3.93\n60 59 60\nAg 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2O3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 663 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37693", "output": "3.78 3.78 3.78\n90 90 90\nGe 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdC2N2.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.47), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29288", "output": "6.42 6.42 6.42\n90 90 90\nCd 0.500 0.500 0.500\nCd 0.000 0.000 0.000\nC 0.200 0.800 0.800\nC 0.800 0.800 0.200\nC 0.200 0.200 0.200\nC 0.800 0.200 0.800\nN 0.696 0.696 0.304\nN 0.304 0.696 0.696\nN 0.304 0.304 0.304\nN 0.696 0.304 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGeAs2.\nThe space group number is: 122.\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-8051", "output": "5.75 5.75 6.99\n114 114 90\nZn 0.250 0.750 0.500\nZn 0.000 0.000 0.000\nGe 0.750 0.250 0.500\nGe 0.500 0.500 0.000\nAs 0.876 0.875 0.250\nAs 0.625 0.124 0.750\nAs 0.125 0.626 0.750\nAs 0.374 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.44), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28476", "output": "3.28 3.28 27.92\n89 90 120\nMo 0.667 0.334 0.344\nW 0.333 0.667 0.115\nW 0.333 0.667 0.582\nSe 0.333 0.667 0.405\nSe 0.667 0.333 0.521\nSe 0.667 0.333 0.643\nSe 0.333 0.667 0.284\nS 0.667 0.333 0.059\nS 0.667 0.333 0.170"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.43), 241 cm-1(0.47), 362 cm-1(1.0), 422 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2454", "output": "3.91 3.91 6.74\n90 90 120\nSm 0.333 0.667 0.719\nSm 0.667 0.333 0.281\nS 0.000 0.000 0.000\nO 0.333 0.667 0.371\nO 0.667 0.333 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGa2Se4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.1), 191 cm-1(0.54), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3318", "output": "5.58 5.58 6.77\n114 114 89\nZn 0.250 0.750 0.500\nGa 0.000 -0.000 0.000\nGa 0.750 0.250 0.500\nSe 0.622 0.152 0.768\nSe 0.848 0.854 0.232\nSe 0.146 0.616 0.768\nSe 0.384 0.378 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0), 663 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8032", "output": "2.88 2.88 11.40\n90 90 119\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nO 0.667 0.333 0.585\nO 0.333 0.667 0.085\nO 0.667 0.333 0.915\nO 0.333 0.667 0.415"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSe.\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-1192", "output": "4.36 4.36 4.36\n60 60 59\nCd 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: YbY2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.31), 201 cm-1(1.0), 221 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53487", "output": "7.21 7.21 7.21\n109 109 109\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nY 0.250 0.628 0.378\nY 0.622 0.372 0.250\nY 0.750 0.872 0.122\nY 0.878 0.128 0.750\nS 0.504 0.999 0.860\nS 0.140 0.144 0.139\nS 0.360 0.499 0.004\nS 0.639 0.644 0.640\nS 0.505 0.001 0.361\nS 0.996 0.856 0.495\nS 0.861 0.501 0.005\nS 0.995 0.356 0.496"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5485", "output": "4.29 4.29 13.75\n90 90 119\nCd 0.667 0.333 0.500\nCd 0.333 0.667 0.000\nI 0.000 0.000 0.374\nI 0.000 0.000 0.874\nI 0.333 0.667 0.626\nI 0.667 0.333 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 834 cm-1(0.32), 945 cm-1(1.0), 975 cm-1(0.67), 1146 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7776", "output": "4.42 4.42 2.55\n90 90 90\nB 0.174 0.826 0.500\nB 0.326 0.326 0.000\nB 0.674 0.674 0.000\nB 0.826 0.174 0.500\nN 0.812 0.812 0.500\nN 0.312 0.688 0.000\nN 0.688 0.312 0.000\nN 0.188 0.188 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSmF4.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.74), 231 cm-1(1.0), 291 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22958", "output": "3.69 6.19 15.47\n90 90 90\nK 0.750 0.224 0.702\nK 0.250 0.776 0.298\nK 0.750 0.724 0.798\nK 0.250 0.276 0.202\nSm 0.250 0.249 0.940\nSm 0.750 0.751 0.060\nSm 0.250 0.749 0.560\nSm 0.750 0.251 0.440\nF 0.750 0.005 0.558\nF 0.250 0.995 0.442\nF 0.250 0.364 0.538\nF 0.750 0.636 0.462\nF 0.250 0.864 0.962\nF 0.750 0.136 0.038\nF 0.250 0.395 0.367\nF 0.750 0.090 0.307\nF 0.250 0.895 0.133\nF 0.750 0.105 0.867\nF 0.250 0.495 0.058\nF 0.250 0.910 0.693\nF 0.750 0.590 0.193\nF 0.250 0.410 0.807\nF 0.750 0.605 0.633\nF 0.750 0.505 0.942"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2H6Os.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.58), 814 cm-1(0.16), 1819 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51710", "output": "4.72 4.72 4.72\n60 60 60\nMg 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nH 0.255 0.745 0.745\nH 0.255 0.255 0.745\nH 0.255 0.745 0.255\nH 0.745 0.255 0.255\nH 0.745 0.745 0.255\nH 0.745 0.255 0.745\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbIO2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.15), 261 cm-1(0.19), 513 cm-1(0.38), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29443", "output": "3.82 3.96 21.04\n90 90 90\nNb 0.250 0.543 0.933\nNb 0.750 0.043 0.567\nNb 0.750 0.457 0.067\nNb 0.250 0.957 0.433\nI 0.250 0.997 0.676\nI 0.750 0.003 0.324\nI 0.250 0.503 0.176\nI 0.750 0.497 0.824\nO 0.250 0.495 0.426\nO 0.750 0.505 0.574\nO 0.250 0.005 0.926\nO 0.750 0.006 0.468\nO 0.250 0.994 0.532\nO 0.250 0.506 0.032\nO 0.750 0.995 0.074\nO 0.750 0.494 0.968"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2O3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.12), 442 cm-1(0.33), 503 cm-1(0.62), 573 cm-1(1.0), 704 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4364", "output": "4.55 12.90 6.76\n90 127 90\nAs 0.640 0.852 0.140\nAs 0.360 0.352 0.360\nAs 0.360 0.148 0.860\nAs 0.640 0.648 0.640\nAs 0.773 0.597 0.232\nAs 0.227 0.097 0.268\nAs 0.227 0.403 0.768\nAs 0.773 0.903 0.732\nO 0.375 0.284 0.945\nO 0.625 0.784 0.555\nO 0.480 0.598 0.333\nO 0.520 0.098 0.167\nO 0.520 0.402 0.667\nO 0.833 0.139 0.957\nO 0.167 0.861 0.043\nO 0.833 0.361 0.457\nO 0.375 0.216 0.445\nO 0.167 0.639 0.543\nO 0.480 0.902 0.833\nO 0.625 0.716 0.055"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbTiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.66), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41404", "output": "3.84 3.84 3.84\n90 90 90\nYb 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na5MnO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.14), 271 cm-1(0.25), 362 cm-1(0.3), 392 cm-1(0.15), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59208", "output": "5.80 6.01 7.77\n90 90 90\nNa 0.747 0.606 0.698\nNa 0.741 0.321 0.000\nNa 0.936 0.072 0.322\nNa 0.936 0.072 0.678\nNa 0.436 0.928 0.822\nNa 0.247 0.394 0.802\nNa 0.247 0.394 0.198\nNa 0.436 0.928 0.178\nNa 0.241 0.679 0.500\nNa 0.747 0.606 0.302\nMn 0.494 0.174 0.500\nMn 0.994 0.826 0.000\nO 0.094 0.743 0.225\nO 0.594 0.257 0.725\nO 0.615 0.876 0.500\nO 0.115 0.124 0.000\nO 0.189 0.286 0.500\nO 0.689 0.714 0.000\nO 0.094 0.743 0.775\nO 0.594 0.257 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBi2O5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.1), 151 cm-1(1.0), 211 cm-1(0.16), 241 cm-1(0.48), 261 cm-1(0.61), 281 cm-1(0.64), 342 cm-1(0.81), 412 cm-1(0.52), 432 cm-1(0.27), 482 cm-1(0.34), 533 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9813", "output": "3.63 5.15 11.89\n90 90 89\nMg 0.813 0.294 0.775\nMg 0.313 0.705 0.275\nBi 0.313 0.705 0.946\nBi 0.813 0.261 0.139\nBi 0.813 0.293 0.446\nBi 0.313 0.737 0.639\nO 0.813 0.543 0.276\nO 0.313 0.456 0.776\nO 0.813 0.422 0.949\nO 0.313 0.505 0.112\nO 0.813 0.494 0.612\nO 0.313 0.577 0.449\nO 0.313 0.084 0.550\nO 0.313 0.086 0.243\nO 0.813 0.914 0.050\nO 0.813 0.912 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBr2.\nThe space group number is: 58.\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-22667", "output": "4.31 6.51 6.91\n90 90 90\nCa 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nBr 0.500 0.245 0.844\nBr 0.000 0.745 0.656\nBr 0.000 0.255 0.344\nBr 0.500 0.755 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbInTe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.3), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3492", "output": "7.29 7.29 7.29\n105 105 118\nRb 0.750 0.750 0.000\nRb 0.250 0.250 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nTe 0.327 0.173 0.500\nTe 0.173 0.673 0.847\nTe 0.827 0.327 0.153\nTe 0.673 0.827 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBrO3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.09), 342 cm-1(0.11), 412 cm-1(0.16), 744 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55641", "output": "6.68 6.68 6.68\n90 90 90\nNa 0.078 0.078 0.078\nNa 0.422 0.922 0.578\nNa 0.578 0.422 0.922\nNa 0.922 0.578 0.422\nBr 0.403 0.403 0.403\nBr 0.097 0.597 0.903\nBr 0.903 0.097 0.597\nBr 0.597 0.903 0.097\nO 0.507 0.283 0.600\nO 0.283 0.600 0.507\nO 0.007 0.217 0.400\nO 0.400 0.007 0.217\nO 0.993 0.717 0.100\nO 0.717 0.100 0.993\nO 0.100 0.993 0.717\nO 0.783 0.900 0.493\nO 0.600 0.507 0.283\nO 0.217 0.400 0.007\nO 0.493 0.783 0.900\nO 0.900 0.493 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbI.\nThe space group number is: 221.\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-8590", "output": "4.38 4.38 4.38\n90 90 90\nRb 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: F.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21201", "output": "5.44 3.05 7.14\n90 108 90\nF 0.505 0.000 0.401\nF 0.088 0.000 0.099\nF 0.495 0.000 0.599\nF 0.912 0.000 0.901\nF 0.005 0.500 0.401\nF 0.588 0.500 0.099\nF -0.005 0.500 0.599\nF 0.412 0.500 0.901"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPr2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.44), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13262", "output": "7.46 7.46 7.46\n109 109 109\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nPr 0.122 0.750 0.872\nPr 0.250 0.622 0.372\nPr 0.378 0.250 0.628\nPr 0.750 0.878 0.128\nS 0.001 0.857 0.503\nS 0.499 0.002 0.856\nS 0.143 0.146 0.144\nS 0.357 0.501 0.003\nS 0.646 0.643 0.644\nS 0.502 0.999 0.356\nS 0.854 0.498 0.997\nS -0.002 0.354 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrAgSe2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 231 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1444", "output": "7.38 7.38 7.38\n29 29 29\nCr -0.000 -0.000 -0.000\nAg 0.151 0.151 0.151\nSe 0.271 0.271 0.271\nSe 0.734 0.734 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 1005 cm-1(0.13), 1095 cm-1(0.31), 1226 cm-1(0.23), 1286 cm-1(1.0), 1337 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7821", "output": "2.51 4.38 6.66\n91 100 90\nB -0.000 0.002 -0.000\nB 0.800 0.570 0.600\nB 0.134 0.622 0.269\nB 0.468 0.501 0.937\nN 0.019 0.658 0.039\nN 0.494 0.157 0.987\nN 0.353 0.553 0.706\nN 0.688 0.609 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiB2O5.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.34), 141 cm-1(0.28), 382 cm-1(0.1), 472 cm-1(0.07), 563 cm-1(0.19), 623 cm-1(0.16), 683 cm-1(0.49), 734 cm-1(0.52), 774 cm-1(0.92), 834 cm-1(0.44), 874 cm-1(1.0), 945 cm-1(0.33), 1035 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50294", "output": "5.29 4.39 7.45\n90 94 90\nLi 0.161 0.319 0.110\nLi 0.839 0.819 0.890\nBi 0.115 0.344 0.709\nBi 0.885 0.844 0.291\nB 0.385 0.793 0.937\nB 0.437 0.343 0.408\nB 0.563 0.843 0.592\nB 0.615 0.293 0.063\nO 0.594 0.230 0.265\nO 0.601 0.628 0.037\nO 0.513 0.178 0.576\nO 0.487 0.678 0.424\nO 0.148 0.668 0.973\nO 0.406 0.730 0.735\nO 0.156 0.304 0.368\nO 0.844 0.804 0.632\nO 0.399 0.128 0.963\nO 0.852 0.168 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCeN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1732", "output": "6.35 6.35 6.35\n33 33 33\nSr 0.000 0.000 0.000\nCe 0.500 0.500 0.500\nN 0.764 0.764 0.764\nN 0.236 0.236 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.55), 412 cm-1(0.3), 482 cm-1(1.0), 774 cm-1(0.5), 1005 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30422", "output": "11.73 3.56 4.29\n90 90 90\nV 0.148 0.000 0.889\nV 0.352 0.500 0.111\nV 0.648 0.500 0.111\nV 0.852 0.000 0.889\nO 0.000 0.000 0.993\nO 0.146 0.000 0.514\nO 0.182 0.500 0.996\nO 0.318 0.000 0.004\nO 0.354 0.500 0.486\nO 0.500 0.500 0.007\nO 0.646 0.500 0.486\nO 0.682 0.000 0.004\nO 0.818 0.500 0.996\nO 0.854 0.000 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WS4.\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-29115", "output": "3.36 3.36 40.94\n90 90 119\nTe 0.333 0.667 0.331\nTe 0.667 0.333 0.045\nTe 0.667 0.333 0.137\nTe 0.333 0.667 0.239\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.285\nW 0.667 0.333 0.657\nS 0.333 0.667 0.694\nS 0.667 0.333 0.433\nS 0.667 0.333 0.507\nS 0.333 0.667 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2PbSe4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53411", "output": "7.76 7.76 7.76\n109 109 109\nSm 0.117 0.750 0.867\nSm 0.250 0.617 0.367\nSm 0.383 0.250 0.633\nSm 0.750 0.883 0.133\nPb 0.625 0.375 0.250\nPb 0.875 0.125 0.750\nSe 0.010 0.858 0.498\nSe 0.142 0.139 0.151\nSe 0.488 0.990 0.349\nSe 0.358 0.510 0.998\nSe 0.639 0.642 0.651\nSe 0.490 0.988 0.849\nSe 0.861 0.512 0.002\nSe 0.012 0.361 0.502"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Fe2SiO6.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.39), 241 cm-1(0.12), 291 cm-1(0.32), 312 cm-1(0.37), 442 cm-1(0.19), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47337", "output": "5.27 5.48 6.08\n90 90 118\nLi 0.000 0.000 0.287\nLi 0.000 0.000 0.713\nFe -0.000 0.500 0.671\nFe 0.500 0.500 0.329\nSi 0.500 0.000 0.000\nO 0.217 0.816 0.845\nO 0.161 0.322 0.500\nO 0.600 0.816 0.155\nO 0.400 0.184 0.155\nO 0.839 0.678 0.500\nO 0.783 0.184 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3TeI7.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.28), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29548", "output": "7.71 7.71 6.97\n90 90 120\nNb 0.265 0.132 0.499\nNb 0.868 0.132 0.499\nNb 0.868 0.735 0.499\nTe 0.000 0.000 0.200\nI 0.661 0.831 0.764\nI 0.499 0.998 0.276\nI 0.169 0.831 0.764\nI 0.002 0.501 0.276\nI 0.667 0.333 0.714\nI 0.169 0.339 0.764\nI 0.499 0.501 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 261 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8", "output": "3.53 6.37 14.10\n90 90 90\nTe 0.000 0.831 0.655\nTe 0.500 0.169 0.155\nTe 0.000 0.674 0.111\nTe 0.500 0.326 0.611\nTe 0.000 0.326 0.861\nTe 0.500 0.674 0.361\nTe 0.000 0.179 0.404\nTe 0.500 0.821 0.904\nMo 0.000 0.573 0.500\nMo 0.500 0.427 0.000\nMo 0.000 0.068 0.015\nMo 0.500 0.932 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Se.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.74), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21211", "output": "4.24 4.24 5.13\n90 90 120\nSe 0.000 0.237 0.167\nSe 0.763 0.763 0.500\nSe 0.237 0.000 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrF5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.1), 432 cm-1(0.31), 472 cm-1(0.12), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24644", "output": "4.88 4.88 7.61\n90 90 97\nBr 0.830 0.170 0.255\nBr 0.170 0.830 0.755\nF 0.098 0.467 0.245\nF 0.902 0.533 0.745\nF 0.338 0.662 0.591\nF 0.662 0.338 0.091\nF 0.356 0.644 0.911\nF 0.644 0.356 0.411\nF 0.006 0.994 0.564\nF 0.994 0.006 0.064\nF 0.467 0.098 0.745\nF 0.533 0.902 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag6Mo2ClO7F3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.12), 271 cm-1(0.18), 412 cm-1(0.13), 683 cm-1(0.3), 744 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56688", "output": "7.46 7.46 5.94\n90 90 120\nAg 0.821 0.179 0.819\nAg 0.495 0.505 0.262\nAg 0.010 0.505 0.262\nAg 0.357 0.179 0.819\nAg 0.821 0.643 0.819\nAg 0.495 0.990 0.262\nMo 0.333 0.667 0.749\nMo 0.000 0.000 0.322\nCl 0.667 0.333 0.504\nO 0.079 0.539 0.867\nO 0.248 0.124 0.190\nO 0.461 0.921 0.867\nO 0.876 0.124 0.190\nO 0.876 0.752 0.190\nO 0.461 0.539 0.867\nO 0.333 0.667 0.442\nF 0.117 0.883 0.569\nF 0.117 0.235 0.569\nF 0.765 0.883 0.569"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 187.\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-36357", "output": "4.05 4.05 3.80\n90 90 120\nPb 0.000 0.000 0.000\nS 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHI.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 774 cm-1(1.0), 965 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3726", "output": "4.00 4.00 8.80\n90 90 90\nCa 0.500 0.000 0.139\nCa 0.000 0.500 0.861\nH 0.000 0.000 0.000\nH 0.500 0.500 0.000\nI 0.500 0.000 0.682\nI 0.000 0.500 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7836", "output": "2.56 2.56 2.56\n60 60 60\nB 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: LiInSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.07), 191 cm-1(0.69), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3438", "output": "5.97 5.97 7.27\n114 114 90\nLi 0.500 0.500 0.000\nLi 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nIn 0.000 0.000 0.000\nSe 0.862 0.875 0.250\nSe 0.625 0.138 0.750\nSe 0.388 0.375 0.250\nSe 0.125 0.612 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSbRu.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.14), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2083", "output": "4.38 4.38 4.38\n60 60 60\nTa 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: Te2Mo.\nThe space group number is: 187.\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-28409", "output": "3.56 3.56 16.37\n90 89 120\nTe 0.667 0.333 0.106\nTe 0.667 0.333 0.328\nMo 0.333 0.667 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW2Se2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.46), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28498", "output": "3.49 3.49 20.99\n90 94 120\nTe 0.398 0.698 0.442\nTe 0.383 0.193 0.919\nTe 0.502 0.253 0.095\nTe 0.278 0.639 0.264\nMo 0.109 0.556 0.007\nW 0.552 0.775 0.681\nW 0.671 0.335 0.353\nSe 0.833 0.416 0.603\nSe 0.938 0.468 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbYO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 352 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1795", "output": "6.81 6.81 6.81\n29 29 29\nRb 0.000 0.000 0.000\nY 0.500 0.500 0.500\nO 0.774 0.774 0.774\nO 0.226 0.226 0.226"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 151 cm-1(0.65), 281 cm-1(0.28), 322 cm-1(1.0), 362 cm-1(0.49), 382 cm-1(0.38), 492 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34705", "output": "5.52 5.52 5.52\n60 60 60\nCr 0.230 0.230 0.230\nCr 0.730 0.730 0.730\nBi 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.405 0.547 0.951\nO 0.047 0.905 0.451\nO 0.905 0.451 0.047\nO 0.451 0.047 0.905\nO 0.951 0.405 0.547\nO 0.547 0.951 0.405"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoAgTe2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3204", "output": "7.07 7.07 4.67\n90 90 90\nHo 0.500 0.000 0.188\nHo 0.000 0.500 0.812\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.202 0.298 0.295\nTe 0.702 0.202 0.705\nTe 0.798 0.702 0.295\nTe 0.298 0.798 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAlH5.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 663 cm-1(0.5), 744 cm-1(0.16), 1025 cm-1(0.3), 1206 cm-1(0.17), 1648 cm-1(0.5), 1739 cm-1(1.0), 1819 cm-1(0.16), 1980 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12562", "output": "4.67 4.32 6.25\n90 92 90\nBe -0.003 0.230 0.381\nBe 0.003 0.730 0.619\nAl 0.244 0.990 0.001\nAl 0.756 0.490 -0.001\nH 0.125 0.466 0.517\nH 0.875 -0.034 0.483\nH 0.748 0.339 0.256\nH 0.252 0.839 0.744\nH 0.238 0.144 0.257\nH 0.762 0.644 0.743\nH 0.057 0.682 0.089\nH 0.943 0.182 0.911\nH 0.553 0.797 0.081\nH 0.447 0.297 0.919"}, {"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(1.0), 241 cm-1(0.25), 322 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28823", "output": "3.31 3.31 34.79\n90 90 120\nTe 0.333 0.667 0.716\nTe 0.333 0.667 0.605\nW 0.333 0.667 0.097\nW 0.333 0.667 0.464\nW 0.667 0.333 0.281\nW 0.667 0.333 0.661\nSe 0.667 0.333 0.415\nSe 0.667 0.333 0.512\nS 0.333 0.667 0.325\nS 0.667 0.333 0.053\nS 0.667 0.333 0.142\nS 0.333 0.667 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmAgO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 503 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50915", "output": "3.64 3.64 12.44\n90 90 120\nSm 0.000 0.000 1.000\nSm 1.000 0.000 0.500\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nO 0.333 0.667 0.085\nO 0.333 0.667 0.415\nO 0.667 0.333 0.585\nO 0.667 0.333 0.915"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuO2.\nThe space group number is: 98.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.19), 432 cm-1(0.1), 523 cm-1(0.79), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36754", "output": "4.23 4.23 6.12\n110 110 90\nLi 0.250 0.750 0.500\nLi 0.000 0.000 0.000\nAu 0.500 0.500 -0.000\nAu 0.750 0.250 0.500\nO 0.125 0.631 0.750\nO 0.625 0.119 0.750\nO 0.369 0.875 0.250\nO 0.881 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiZnS2.\nThe space group number is: 119.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.23), 171 cm-1(0.34), 231 cm-1(1.0), 412 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43091", "output": "3.94 7.15 3.94\n73 90 106\nK 0.000 0.000 0.000\nLi 0.250 0.500 0.250\nZn 0.750 0.500 0.750\nS 0.646 0.292 0.354\nS 0.354 0.708 0.646"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCuSe2.\nThe space group number is: 156.\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-53498", "output": "4.09 4.09 6.42\n90 90 119\nDy 0.000 0.000 0.511\nCu 0.667 0.333 0.127\nSe 0.333 0.667 0.241\nSe 0.667 0.333 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCdF3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.32), 50 cm-1(0.18), 101 cm-1(0.66), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36977", "output": "4.45 4.45 4.45\n89 90 90\nTl 0.013 0.972 0.971\nCd 0.494 0.494 0.492\nF 0.472 0.998 0.516\nF 0.990 0.517 0.516\nF 0.472 0.518 0.996"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSeO3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.16), 322 cm-1(0.12), 422 cm-1(0.08), 513 cm-1(0.45), 543 cm-1(0.54), 563 cm-1(0.51), 663 cm-1(1.0), 734 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12015", "output": "3.93 5.98 6.53\n89 89 94\nPd -0.000 -0.000 0.000\nPd -0.000 0.000 0.500\nSe 0.454 0.661 0.750\nSe 0.546 0.339 0.250\nO 0.282 0.295 0.041\nO 0.287 0.943 0.750\nO 0.718 0.705 0.959\nO 0.718 0.705 0.541\nO 0.713 0.057 0.250\nO 0.282 0.295 0.459"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSiO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.12), 402 cm-1(0.18), 442 cm-1(0.2), 563 cm-1(0.23), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47815", "output": "4.43 5.33 4.43\n65 90 114\nLi 0.500 0.000 0.500\nFe 0.750 0.500 0.750\nSi 0.000 0.000 0.000\nO 0.348 0.218 0.085\nO 0.698 0.782 0.348\nO 0.870 0.218 0.698\nO 0.085 0.782 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.43), 201 cm-1(0.24), 281 cm-1(0.73), 523 cm-1(1.0), 583 cm-1(0.8), 704 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57128", "output": "4.87 4.86 7.56\n90 90 90\nTe 0.730 0.520 0.375\nTe 0.270 0.020 0.125\nTe 0.230 0.980 0.625\nTe 0.770 0.480 0.875\nO 0.500 0.141 0.934\nO 0.000 0.359 0.066\nO 0.390 0.252 0.316\nO 0.500 0.641 0.566\nO 1.000 0.859 0.434\nO 0.110 0.748 0.816\nO 0.610 0.752 0.184\nO 0.890 0.248 0.684"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.63), 211 cm-1(1.0), 281 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23920", "output": "4.41 4.41 7.28\n90 90 90\nBa 0.500 0.000 0.793\nBa 0.000 0.500 0.207\nCl 0.000 0.500 0.648\nCl 0.500 0.000 0.352\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: Sr4Zn3F14.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.26), 101 cm-1(0.65), 141 cm-1(0.43), 191 cm-1(0.87), 251 cm-1(1.0), 281 cm-1(0.37), 312 cm-1(0.46), 342 cm-1(0.39), 402 cm-1(0.64), 462 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13427", "output": "6.83 6.83 7.15\n90 90 59\nSr 0.006 0.000 0.469\nSr 0.339 0.333 0.232\nSr 0.672 0.667 0.232\nSr 0.006 -0.000 0.994\nZn 0.464 0.541 0.732\nZn 0.006 0.459 0.732\nZn 0.547 0.000 0.732\nF 0.765 0.240 0.732\nF 0.006 0.390 0.001\nF 0.396 0.610 0.001\nF 0.246 0.000 0.732\nF 0.739 0.267 0.232\nF 0.006 0.733 0.232\nF 0.006 0.760 0.732\nF 0.615 -0.000 0.462\nF 0.672 0.667 0.732\nF 0.339 0.333 0.732\nF 0.006 0.390 0.462\nF 0.396 0.610 0.462\nF 0.272 0.000 0.232\nF 0.615 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaF2.\nThe space group number is: 225.\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-1136", "output": "4.41 4.41 4.41\n60 60 60\nBa 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 503 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30472", "output": "3.84 3.84 9.19\n90 90 90\nLu 0.750 0.750 0.385\nLu 0.250 0.250 0.615\nI 0.250 0.250 0.179\nI 0.750 0.750 0.821\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: NdAl3Br12.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.39), 322 cm-1(0.4), 382 cm-1(1.0), 412 cm-1(0.55), 452 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14223", "output": "10.27 10.27 18.40\n90 90 120\nNd 0.275 0.275 0.500\nNd -0.000 0.725 0.167\nNd 0.725 -0.000 0.833\nAl 0.688 0.317 0.109\nAl 0.629 0.312 0.775\nAl 0.893 0.893 0.000\nAl -0.000 0.107 0.667\nAl 0.683 0.371 0.442\nAl 0.371 0.683 0.558\nAl 0.312 0.629 0.225\nAl 0.107 -0.000 0.333\nAl 0.317 0.688 0.891\nBr 0.030 0.249 0.770\nBr 0.201 0.075 0.636\nBr 0.873 0.799 0.303\nBr 0.970 0.219 0.563\nBr 0.781 0.751 0.897\nBr 0.249 0.030 0.230\nBr 0.219 0.970 0.437\nBr 0.412 0.297 0.814\nBr 0.297 0.412 0.186\nBr 0.588 0.885 0.519\nBr 0.115 0.703 0.852\nBr 0.703 0.115 0.148\nBr 0.925 0.127 0.970\nBr 0.885 0.588 0.481\nBr 0.718 0.214 0.369\nBr 0.751 0.781 0.103\nBr 0.127 0.925 0.030\nBr 0.923 0.495 0.053\nBr 0.075 0.201 0.364\nBr 0.504 0.786 0.298\nBr 0.282 0.496 0.965\nBr 0.214 0.718 0.631\nBr 0.537 0.236 0.544\nBr 0.764 0.301 0.878\nBr 0.699 0.463 0.211\nBr 0.463 0.699 0.789\nBr 0.236 0.537 0.456\nBr 0.301 0.764 0.122\nBr 0.505 0.428 0.386\nBr 0.572 0.077 0.720\nBr 0.786 0.504 0.702\nBr 0.495 0.923 0.947\nBr 0.428 0.505 0.614\nBr 0.077 0.572 0.280\nBr 0.799 0.873 0.697\nBr 0.496 0.282 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3SbS4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.17), 221 cm-1(0.2), 261 cm-1(0.37), 302 cm-1(0.39), 332 cm-1(0.51), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46001", "output": "7.85 7.31 9.96\n136 113 57\nLi 0.919 0.061 0.632\nLi 0.651 0.561 0.132\nLi 0.437 0.581 0.680\nLi 0.313 0.453 0.882\nLi 0.662 0.081 0.180\nLi 0.117 0.953 0.382\nSb 0.830 0.756 0.721\nSb 0.135 0.256 0.221\nS 0.011 0.671 0.044\nS 0.661 0.862 0.484\nS 0.232 0.662 0.459\nS 0.436 0.829 0.030\nS 0.564 0.162 0.959\nS 0.766 0.329 0.530\nS 0.362 0.171 0.544\nS 0.962 0.362 0.984"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe space group number is: 159.\nThe infrared (IR) spectrum shows main peaks at: 663 cm-1(0.08), 894 cm-1(0.22), 945 cm-1(0.23), 1005 cm-1(0.21), 1106 cm-1(1.0), 1156 cm-1(0.57), 1206 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45375", "output": "6.51 6.51 4.74\n90 90 120\nC 0.919 0.483 0.796\nC 0.911 0.166 0.507\nC 0.255 0.089 0.507\nC 0.166 0.911 0.007\nC 0.089 0.255 0.007\nC 0.745 0.834 0.007\nC 0.834 0.745 0.507\nC 0.081 0.564 0.296\nC 0.483 0.919 0.296\nC 0.517 0.436 0.796\nC 0.564 0.081 0.796\nC 0.436 0.517 0.296\nN 0.950 0.603 0.527\nN 0.686 0.680 0.255\nN 0.314 0.995 0.755\nN 0.005 0.320 0.755\nN 0.680 0.686 0.755\nN 0.397 0.347 0.527\nN 0.653 0.050 0.527\nN 0.000 0.000 0.507\nN 0.603 0.950 0.027\nN 0.050 0.653 0.027\nN 0.667 0.333 0.872\nN 0.333 0.667 0.372\nN 0.320 0.005 0.255\nN 0.000 0.000 0.007\nN 0.347 0.397 0.027\nN 0.995 0.314 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPtF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.21), 312 cm-1(0.36), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2745", "output": "5.82 5.82 5.82\n52 52 52\nCa 0.500 0.500 0.500\nPt 0.000 0.000 0.000\nF 0.390 0.065 0.778\nF 0.065 0.778 0.390\nF 0.222 0.610 0.935\nF 0.935 0.222 0.610\nF 0.610 0.935 0.222\nF 0.778 0.390 0.065"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12003", "output": "3.01 3.01 9.61\n90 89 120\nNb 0.667 0.333 0.250\nNb 0.333 0.667 0.750\nO 0.667 0.333 0.873\nO 0.667 0.333 0.627\nO 0.333 0.667 0.373\nO 0.333 0.667 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.52), 231 cm-1(1.0), 332 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29095", "output": "3.37 3.37 34.57\n89 90 119\nTe 0.333 0.667 0.714\nTe 0.667 0.334 0.039\nTe 0.666 0.333 0.148\nTe 0.333 0.667 0.603\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.287\nW 0.333 0.667 0.464\nW 0.667 0.333 0.659\nS 0.333 0.667 0.331\nS 0.667 0.333 0.420\nS 0.667 0.333 0.508\nS 0.333 0.667 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: N.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25416", "output": "3.29 3.29 3.29\n109 109 109\nN 0.328 0.828 0.328\nN 0.500 0.500 0.172\nN 0.000 0.672 0.500\nN 0.172 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UH2O4.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.28), 261 cm-1(0.74), 874 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29864", "output": "5.54 5.54 6.85\n90 90 44\nU 0.500 0.500 0.500\nU 0.000 0.000 0.000\nH 0.169 0.169 0.643\nH 0.831 0.831 0.357\nH 0.331 0.331 0.143\nH 0.669 0.669 0.857\nO 0.335 0.335 0.601\nO 0.665 0.665 0.399\nO 0.165 0.165 0.101\nO 0.835 0.835 0.899\nO 0.071 0.071 0.650\nO 0.929 0.929 0.350\nO 0.429 0.429 0.150\nO 0.571 0.571 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2AlNO3.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.85), 432 cm-1(0.87), 513 cm-1(0.13), 673 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35454", "output": "3.75 3.75 6.87\n105 105 90\nPr 0.520 0.520 0.040\nPr 0.808 0.808 0.617\nAl 0.158 0.158 0.316\nN 0.998 0.998 0.995\nO 0.170 0.670 0.340\nO 0.670 0.170 0.340\nO 0.329 0.329 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2TiF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.24), 291 cm-1(0.06), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2307", "output": "5.71 5.71 4.60\n90 90 120\nK 0.333 0.667 0.702\nK 0.667 0.333 0.298\nTi 0.000 0.000 0.000\nF 0.318 0.159 0.771\nF 0.841 0.159 0.771\nF 0.841 0.682 0.771\nF 0.159 0.318 0.229\nF 0.682 0.841 0.229\nF 0.159 0.841 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSeCl7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.18), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12881", "output": "6.28 8.14 9.65\n85 77 82\nFe 0.496 0.125 0.122\nFe 0.764 0.554 0.556\nSe 0.952 0.515 0.077\nSe 0.182 0.948 0.549\nCl 0.109 0.614 0.508\nCl 0.662 0.627 -0.004\nCl 0.180 0.481 0.871\nCl 0.064 0.747 0.125\nCl 0.408 0.046 0.935\nCl 0.484 0.912 0.283\nCl 0.842 0.184 0.070\nCl 0.545 0.768 0.653\nCl 0.724 0.344 0.709\nCl 0.316 0.180 0.570\nCl 0.979 0.930 0.765\nCl 0.922 0.049 0.433\nCl 0.278 0.340 0.215\nCl 0.677 0.486 0.358"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.08), 241 cm-1(0.28), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2796", "output": "5.17 5.17 5.17\n97 97 97\nTl 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nF 0.763 0.763 0.417\nF 0.763 0.417 0.763\nF 0.237 0.583 0.237\nF 0.237 0.237 0.583\nF 0.583 0.237 0.237\nF 0.417 0.763 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPO5.\nThe space group number is: 85.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.45), 583 cm-1(0.1), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30242", "output": "6.08 6.08 4.30\n90 90 90\nV 0.250 0.250 0.207\nV 0.750 0.750 0.793\nP 0.250 0.750 0.500\nP 0.750 0.250 0.500\nO 0.050 0.701 0.708\nO 0.201 0.950 0.292\nO 0.250 0.250 0.832\nO 0.299 0.550 0.292\nO 0.450 0.799 0.708\nO 0.550 0.201 0.292\nO 0.701 0.450 0.708\nO 0.750 0.750 0.168\nO 0.799 0.050 0.708\nO 0.950 0.299 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W3Se4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28571", "output": "3.41 3.41 20.50\n94 90 120\nTe 0.748 0.497 0.588\nTe 0.810 0.621 0.772\nW 0.225 0.448 0.020\nW 0.446 0.892 0.680\nW 0.662 0.327 0.341\nSe 0.356 0.715 0.422\nSe 0.531 0.060 0.939\nSe 0.586 0.169 0.101\nSe 0.301 0.605 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 70 cm-1(0.85), 191 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28369", "output": "4.16 4.31 6.27\n90 70 90\nPb 0.129 0.750 0.743\nPb 0.871 0.250 0.257\nS 0.358 0.750 0.283\nS 0.642 0.250 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CaSiO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.4), 251 cm-1(0.58), 382 cm-1(0.22), 492 cm-1(0.41), 523 cm-1(0.69), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21497", "output": "4.83 4.83 4.83\n95 117 117\nLi 0.500 0.750 0.250\nLi 0.500 0.250 0.750\nCa -0.000 0.500 0.500\nSi 0.000 0.000 0.000\nO 0.384 0.335 0.335\nO 0.616 0.951 0.951\nO -0.000 0.665 0.049\nO 0.000 0.049 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.55), 191 cm-1(0.42), 261 cm-1(0.27), 312 cm-1(1.0), 442 cm-1(0.23), 673 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8456", "output": "4.94 4.94 5.40\n90 90 120\nGe 0.219 0.219 0.000\nGe -0.000 0.781 0.667\nGe 0.781 -0.000 0.333\nO 0.955 0.380 0.806\nO 0.620 0.576 0.139\nO 0.424 0.045 0.472\nO 0.380 0.955 0.194\nO 0.045 0.424 0.528\nO 0.576 0.620 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiI3.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 221 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4243", "output": "6.41 7.15 12.37\n90 90 90\nTi 0.729 0.753 0.500\nTi 0.229 0.247 0.000\nTi 0.271 0.753 0.500\nTi 0.771 0.247 0.000\nI 0.500 0.590 0.337\nI 0.000 0.410 0.163\nI 0.500 0.590 0.663\nI 0.000 0.410 0.837\nI 0.500 0.090 0.843\nI 0.000 0.910 0.657\nI 0.500 0.090 0.157\nI 0.000 0.910 0.343\nI 0.500 0.079 0.500\nI 0.000 0.921 0.000\nI 0.500 0.561 0.000\nI 0.000 0.439 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBr2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 161 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22646", "output": "6.70 6.70 6.70\n34 34 34\nCd 0.000 0.000 0.000\nBr 0.750 0.750 0.750\nBr 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaB2H8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 201 cm-1(1.0), 271 cm-1(0.28), 1085 cm-1(0.12), 1126 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54966", "output": "4.68 4.68 6.98\n90 90 120\nK 0.000 0.000 0.845\nNa 0.333 0.667 0.301\nB 0.333 0.667 0.666\nB 0.667 0.333 0.145\nH 0.333 0.667 0.843\nH 0.667 0.333 0.970\nH 0.810 0.190 0.206\nH 0.477 0.523 0.609\nH 0.810 0.620 0.206\nH 0.380 0.190 0.206\nH 0.046 0.523 0.609\nH 0.477 0.954 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.26), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3789", "output": "5.87 5.87 5.87\n59 59 59\nCa 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nF 0.772 0.772 0.228\nF 0.772 0.228 0.772\nF 0.228 0.772 0.228\nF 0.228 0.228 0.772\nF 0.772 0.228 0.228\nF 0.228 0.772 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAsO4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.58), 211 cm-1(0.4), 241 cm-1(0.34), 271 cm-1(0.32), 342 cm-1(0.58), 422 cm-1(0.35), 523 cm-1(0.64), 653 cm-1(1.0), 683 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50460", "output": "3.92 7.54 5.59\n90 90 105\nTa 0.408 0.817 0.204\nTa 0.592 0.183 0.704\nAs 0.177 0.354 0.298\nAs 0.823 0.646 0.798\nO 0.107 0.215 0.625\nO 0.293 0.587 0.397\nO 0.330 0.659 0.903\nO 0.480 0.960 0.489\nO 0.520 0.040 0.989\nO 0.670 0.341 0.403\nO 0.707 0.413 0.897\nO 0.893 0.785 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CNCl.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.57), 121 cm-1(0.86), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14343", "output": "3.76 5.67 5.44\n90 90 90\nC 0.500 0.432 0.500\nC 0.000 0.568 0.000\nN 0.000 0.362 0.000\nN 0.500 0.638 0.500\nCl 0.500 0.148 0.500\nCl 0.000 0.852 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 352 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28628", "output": "3.29 3.29 35.05\n90 90 119\nMo 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 0.707\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: LiYF4.\nThe space group number is: 88.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.32), 201 cm-1(0.27), 241 cm-1(0.26), 291 cm-1(0.42), 322 cm-1(0.65), 362 cm-1(0.66), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14156", "output": "5.18 5.18 6.52\n113 113 90\nLi 0.125 0.375 0.250\nLi 0.875 0.625 0.750\nY 0.375 0.125 0.750\nY 0.625 0.875 0.250\nF 0.676 0.543 0.912\nF 0.369 0.176 0.412\nF 0.764 0.131 0.088\nF 0.957 0.264 0.588\nF 0.631 0.824 0.588\nF 0.324 0.457 0.088\nF 0.236 0.869 0.912\nF 0.043 0.736 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KI.\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-1942", "output": "4.96 4.96 4.96\n60 60 60\nK 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UCo4Sn.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 241 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16894", "output": "4.92 4.92 4.92\n60 60 60\nU 0.000 0.000 0.000\nCo 0.130 0.623 0.623\nCo 0.623 0.623 0.623\nCo 0.623 0.623 0.130\nCo 0.623 0.130 0.623\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PHF4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.07), 482 cm-1(0.27), 734 cm-1(1.0), 814 cm-1(0.25), 925 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27814", "output": "4.49 7.89 9.38\n90 118 90\nP 0.682 0.285 0.675\nP 0.318 0.785 0.825\nP 0.318 0.715 0.325\nP 0.682 0.215 0.175\nH 0.838 0.390 0.611\nH 0.162 0.890 0.889\nH 0.162 0.610 0.389\nH 0.838 0.110 0.111\nF 0.565 0.860 0.425\nF 0.435 0.360 0.075\nF 0.735 0.301 0.852\nF 0.265 0.801 0.648\nF 0.265 0.699 0.148\nF 0.735 0.199 0.352\nF 0.365 0.419 0.614\nF 0.003 0.154 0.737\nF 0.635 0.581 0.386\nF 0.365 0.081 0.114\nF 0.565 0.640 0.925\nF -0.003 0.654 0.763\nF -0.003 0.846 0.263\nF 0.003 0.346 0.237\nF 0.635 0.919 0.886\nF 0.435 0.140 0.575"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(1.0), 121 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66053", "output": "5.50 5.50 5.50\n60 60 60\nBa 0.750 0.750 0.750\nGa 0.000 0.000 0.000\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoPbAu.\nThe space group number is: 216.\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-18611", "output": "4.80 4.80 4.80\n60 60 60\nHo 0.500 0.500 0.500\nPb 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: KAuSe2.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.43), 141 cm-1(0.86), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4044", "output": "7.68 7.68 3.73\n90 90 90\nK 0.500 0.500 0.000\nK 0.000 0.000 0.000\nAu 0.500 0.000 0.000\nAu 0.000 0.500 0.000\nSe 0.156 0.344 0.500\nSe 0.344 0.844 0.500\nSe 0.656 0.156 0.500\nSe 0.844 0.656 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSI.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 191 cm-1(0.45), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28375", "output": "4.15 5.33 9.12\n90 90 90\nHo 0.750 0.750 0.878\nHo 0.250 0.250 0.122\nS 0.750 0.250 0.927\nS 0.250 0.750 0.073\nI 0.750 0.250 0.362\nI 0.250 0.750 0.638"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3SiO5.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.56), 231 cm-1(0.55), 291 cm-1(0.88), 332 cm-1(0.61), 362 cm-1(0.53), 442 cm-1(1.0), 482 cm-1(0.57), 774 cm-1(0.38), 844 cm-1(0.57), 884 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13367", "output": "7.23 7.23 5.49\n90 90 120\nCa 0.151 0.849 0.232\nCa 0.698 0.849 0.232\nCa 0.849 0.698 0.732\nCa 0.151 0.302 0.232\nCa 0.302 0.151 0.732\nCa 0.849 0.151 0.732\nSi 0.333 0.667 0.766\nSi 0.667 0.333 0.266\nO 0.667 0.333 0.570\nO 0.791 0.582 0.166\nO 0.209 0.418 0.666\nO 0.333 0.667 0.070\nO 0.209 0.791 0.666\nO 0.000 0.000 0.974\nO 0.000 0.000 0.474\nO 0.418 0.209 0.166\nO 0.582 0.791 0.666\nO 0.791 0.209 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnP.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 281 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2385", "output": "4.07 4.07 6.89\n90 90 90\nNa 0.000 0.500 0.644\nNa 0.500 0.000 0.356\nZn 0.000 0.000 0.000\nZn 0.500 0.500 0.000\nP 0.500 0.000 0.785\nP 0.000 0.500 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2FeB.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(1.0), 181 cm-1(0.5), 231 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51330", "output": "4.53 4.53 4.53\n60 60 59\nY -0.000 0.000 0.000\nY 0.750 0.750 0.750\nFe 0.250 0.250 0.250\nB 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSiBi3O7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 201 cm-1(0.3), 251 cm-1(0.45), 312 cm-1(0.45), 352 cm-1(0.49), 402 cm-1(0.36), 472 cm-1(0.26), 804 cm-1(0.92), 854 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50657", "output": "8.50 8.50 5.22\n90 90 120\nLi 0.000 0.000 0.015\nLi 0.000 0.000 0.515\nSi 0.333 0.667 0.173\nSi 0.667 0.333 0.673\nBi 0.262 0.358 0.704\nBi 0.642 0.904 0.704\nBi 0.096 0.738 0.704\nBi 0.904 0.262 0.204\nBi 0.358 0.096 0.204\nBi 0.738 0.642 0.204\nO 0.872 0.469 0.551\nO 0.667 0.333 0.988\nO 0.227 0.083 0.826\nO 0.597 0.128 0.551\nO 0.083 0.856 0.326\nO 0.917 0.144 0.826\nO 0.469 0.597 0.051\nO 0.773 0.917 0.326\nO 0.333 0.667 0.488\nO 0.128 0.531 0.051\nO 0.531 0.403 0.551\nO 0.144 0.227 0.326\nO 0.403 0.872 0.051\nO 0.856 0.773 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiGeBO4.\nThe space group number is: 42.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 241 cm-1(0.4), 302 cm-1(0.14), 523 cm-1(0.43), 603 cm-1(0.39), 663 cm-1(0.39), 734 cm-1(0.89), 905 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34221", "output": "3.84 3.84 5.64\n110 110 87\nLi 0.006 0.006 0.013\nGe 0.272 0.272 0.545\nB 0.747 0.747 0.494\nO 0.642 0.642 0.701\nO 0.891 0.434 0.325\nO 0.059 0.059 0.701\nO 0.434 0.891 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25091", "output": "5.51 6.15 6.15\n84 89 89\nP 0.237 0.146 0.146\nP 0.763 0.854 0.854\nP 0.571 0.281 0.281\nP 0.429 0.719 0.719\nP 0.244 0.492 0.223\nP 0.756 0.777 0.508\nP 0.756 0.508 0.777\nP 0.244 0.223 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeRhCl.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 191 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3537", "output": "3.71 6.71 6.78\n118 105 90\nTe 0.868 0.537 0.737\nTe 0.132 0.463 0.263\nRh 0.251 0.247 0.503\nRh 0.749 0.753 0.497\nCl 0.369 0.038 0.738\nCl 0.631 0.962 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnBO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.17), 462 cm-1(0.24), 683 cm-1(0.06), 1186 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11785", "output": "8.19 8.19 3.13\n90 90 120\nLi 0.285 0.300 0.500\nLi 0.015 0.715 0.500\nLi 0.700 0.985 0.500\nMn 0.990 0.360 0.000\nMn 0.370 0.010 0.000\nMn 0.640 0.630 0.000\nB 0.000 0.000 0.000\nB 0.667 0.333 0.500\nB 0.333 0.667 0.500\nO 0.749 0.529 0.500\nO 0.424 0.862 0.500\nO 0.138 0.562 0.500\nO 0.438 0.576 0.500\nO 0.080 0.885 0.000\nO 0.115 0.195 0.000\nO 0.805 0.920 0.000\nO 0.780 0.251 0.500\nO 0.471 0.220 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28459", "output": "3.35 3.35 31.02\n90 90 119\nTe 0.667 0.333 0.517\nTe 0.667 0.333 0.640\nW 0.333 0.667 0.116\nW 0.333 0.667 0.578\nW 0.667 0.333 0.347\nSe 0.333 0.667 0.401\nSe 0.333 0.667 0.293\nS 0.667 0.333 0.067\nS 0.667 0.333 0.165"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3BWO9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.21), 211 cm-1(0.22), 251 cm-1(0.29), 291 cm-1(0.36), 392 cm-1(1.0), 482 cm-1(0.2), 553 cm-1(0.27), 593 cm-1(0.14), 673 cm-1(0.54), 804 cm-1(0.12), 1286 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56652", "output": "8.64 8.64 5.48\n90 90 119\nSm 0.642 0.726 0.294\nSm 0.916 0.642 0.794\nSm 0.084 0.358 0.294\nSm 0.726 0.084 0.794\nSm 0.358 0.274 0.794\nSm 0.274 0.916 0.294\nB 0.000 0.000 0.634\nB 0.000 0.000 0.134\nW 0.333 0.667 0.751\nW 0.667 0.333 0.251\nO 0.485 0.865 0.520\nO 0.135 0.620 0.520\nO 0.801 0.269 0.457\nO 0.269 0.468 0.957\nO 0.871 0.049 0.143\nO 0.049 0.178 0.643\nO 0.199 0.731 0.957\nO 0.468 0.199 0.457\nO 0.380 0.515 0.520\nO 0.129 0.951 0.643\nO 0.951 0.822 0.143\nO 0.178 0.129 0.143\nO 0.620 0.485 0.020\nO 0.532 0.801 0.957\nO 0.865 0.380 0.020\nO 0.515 0.135 0.020\nO 0.822 0.871 0.643\nO 0.731 0.532 0.457"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.98), 322 cm-1(0.18), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58243", "output": "4.01 4.01 4.01\n90 90 90\nBa 0.000 0.000 0.000\nLi 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2S3I2.\nThe space group number is: 147.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.1), 241 cm-1(0.19), 332 cm-1(0.16), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5416", "output": "10.57 10.57 9.48\n90 90 120\nGe 0.715 0.542 0.267\nGe 0.828 0.285 0.267\nGe 0.333 0.667 0.432\nGe 0.285 0.458 0.733\nGe 0.172 0.715 0.733\nGe 0.542 0.828 0.733\nGe 0.667 0.333 0.568\nGe 0.458 0.172 0.267\nS 0.386 0.893 0.822\nS 0.107 0.492 0.822\nS 0.492 0.386 0.178\nS 0.614 0.107 0.178\nS 0.508 0.614 0.822\nS 0.719 0.560 0.503\nS 0.440 0.159 0.503\nS 0.841 0.281 0.503\nS 0.560 0.841 0.497\nS 0.159 0.719 0.497\nS 0.281 0.440 0.497\nS 0.893 0.508 0.178\nI 0.778 0.794 0.181\nI 0.206 -0.016 0.181\nI 0.222 0.206 0.819\nI -0.016 0.778 0.819\nI 0.794 0.016 0.819\nI 0.667 0.333 0.834\nI 0.333 0.667 0.166\nI 0.016 0.222 0.181"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH4O6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.13), 261 cm-1(0.11), 312 cm-1(0.12), 372 cm-1(0.29), 402 cm-1(0.13), 643 cm-1(0.84), 744 cm-1(0.75), 905 cm-1(0.23), 1065 cm-1(0.12), 1146 cm-1(0.06), 1377 cm-1(0.06), 1447 cm-1(0.09), 1950 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54749", "output": "6.04 6.03 6.59\n95 90 99\nBa 0.145 0.810 0.260\nBa 0.877 0.207 0.817\nH 0.906 0.660 0.709\nH 0.639 0.057 0.227\nH 0.638 0.728 0.991\nH 0.541 0.126 0.519\nH 0.375 0.305 0.090\nH 0.669 0.658 0.435\nH 0.075 0.356 0.388\nH 0.345 0.965 0.787\nO 0.546 0.109 0.106\nO 0.871 0.542 0.546\nO 0.568 0.770 0.418\nO 0.244 0.388 0.084\nO 0.440 0.210 0.611\nO 0.939 0.760 0.876\nO 0.732 0.983 0.408\nO 0.069 0.236 0.189\nO 0.264 0.026 0.668\nO 0.095 0.466 0.527\nO 0.764 0.631 -0.002\nO 0.479 0.900 0.963"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 342 cm-1(0.34), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52016", "output": "5.30 5.30 5.30\n68 68 68\nFe 0.280 0.280 0.280\nBi 0.029 0.029 0.029\nO 0.025 0.186 0.593\nO 0.593 0.025 0.186\nO 0.186 0.593 0.025"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCu3S4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.06), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2457", "output": "5.51 5.51 5.51\n90 90 90\nNb 0.000 0.000 0.000\nCu 0.500 0.000 0.000\nCu 0.000 0.000 0.500\nCu 0.000 0.500 0.000\nS 0.245 0.755 0.755\nS 0.755 0.755 0.245\nS 0.755 0.245 0.755\nS 0.245 0.245 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2SeO3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.07), 231 cm-1(0.22), 281 cm-1(0.13), 392 cm-1(0.12), 613 cm-1(1.0), 734 cm-1(0.48), 804 cm-1(0.51), 884 cm-1(0.42), 1156 cm-1(0.33), 1196 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32267", "output": "5.07 5.88 9.01\n90 90 90\nH 0.341 0.933 0.545\nH 0.841 0.067 0.955\nH 0.159 0.433 0.455\nH 0.659 0.567 0.045\nH 0.679 0.807 0.386\nH 0.179 0.193 0.114\nH 0.821 0.307 0.614\nH 0.321 0.693 0.886\nSe 0.895 0.756 0.789\nSe 0.395 0.244 0.711\nSe 0.105 0.744 0.289\nSe 0.605 0.256 0.211\nO 0.647 0.547 0.159\nO 0.147 0.453 0.341\nO 0.853 0.047 0.841\nO 0.353 0.953 0.659\nO 0.357 0.878 0.375\nO 0.857 0.122 0.125\nO 0.865 0.822 0.424\nO 0.643 0.622 0.875\nO 0.365 0.178 0.076\nO 0.143 0.378 0.625\nO 0.135 0.678 0.924\nO 0.635 0.322 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaS3.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 121 cm-1(0.98), 151 cm-1(0.75), 201 cm-1(0.62), 221 cm-1(0.44), 432 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2088", "output": "6.93 6.93 4.18\n90 90 90\nBa 0.500 0.500 0.000\nBa 0.000 0.000 0.000\nS 0.820 0.680 0.479\nS 0.320 0.820 0.521\nS 0.000 0.500 0.207\nS 0.500 0.000 0.793\nS 0.180 0.320 0.479\nS 0.680 0.180 0.521"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgC2S2N2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.25), 80 cm-1(0.83), 111 cm-1(1.0), 131 cm-1(0.98), 281 cm-1(0.38), 432 cm-1(0.32), 734 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29750", "output": "3.97 5.81 6.38\n93 90 109\nHg 0.002 0.999 -0.001\nC 0.740 0.475 0.774\nC 0.264 0.523 0.225\nS 0.874 0.743 0.668\nS 0.131 0.255 0.330\nN 0.643 0.281 0.843\nN 0.361 0.717 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPdF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.2), 322 cm-1(0.08), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3264", "output": "5.67 5.67 5.67\n53 53 53\nCd 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nF 0.398 0.054 0.781\nF 0.054 0.781 0.398\nF 0.219 0.602 0.946\nF 0.946 0.219 0.602\nF 0.602 0.946 0.219\nF 0.781 0.398 0.054"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\nThe space group number is: 12.\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-29502", "output": "4.23 4.23 21.49\n94 94 89\nPb 0.716 0.736 0.933\nPb 0.264 0.284 0.067\nS 0.219 0.239 0.941\nS 0.761 0.781 0.059"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCuTe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.27), 121 cm-1(0.45), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8126", "output": "4.40 4.40 7.10\n90 90 90\nNa 0.000 0.500 0.175\nNa 0.500 0.000 0.825\nCu 0.500 0.500 0.500\nCu 0.000 0.000 0.500\nTe 0.000 0.500 0.727\nTe 0.500 0.000 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 372 cm-1(1.0), 513 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30312", "output": "3.85 3.85 8.25\n90 90 90\nY 0.000 0.500 0.138\nY 0.500 0.000 0.862\nBr 0.000 0.500 0.665\nBr 0.500 0.000 0.335\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: Pr2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.31), 231 cm-1(0.41), 342 cm-1(1.0), 402 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2226", "output": "4.01 4.01 6.89\n90 90 120\nPr 0.667 0.333 0.279\nPr 0.333 0.667 0.721\nS 0.000 0.000 0.000\nO 0.333 0.667 0.370\nO 0.667 0.333 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2CeO3.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.44), 211 cm-1(0.7), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8826", "output": "4.57 4.57 4.68\n90 90 90\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nCe 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ni2SbTe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 191 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12102", "output": "3.94 3.94 15.96\n90 90 120\nNi 0.000 0.000 0.166\nNi 0.000 0.000 0.666\nNi 0.000 0.000 0.834\nNi 0.000 0.000 0.334\nSb 0.333 0.667 0.250\nSb 0.667 0.333 0.750\nTe 0.333 0.667 0.589\nTe 0.667 0.333 0.089\nTe 0.667 0.333 0.411\nTe 0.333 0.667 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8257", "output": "4.64 4.64 4.64\n41 41 41\nSn 0.500 0.500 0.500\nO 0.756 0.756 0.756\nO 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaPO4.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.18), 261 cm-1(0.23), 583 cm-1(0.09), 925 cm-1(1.0), 975 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35162", "output": "6.02 6.02 6.02\n106 106 116\nLa 0.125 0.375 0.250\nLa 0.875 0.625 0.750\nP 0.375 0.125 0.750\nP 0.625 0.875 0.250\nO 0.355 0.275 0.580\nO 0.775 0.195 0.420\nO 0.775 0.855 0.080\nO 0.695 0.275 0.920\nO 0.645 0.725 0.420\nO 0.225 0.805 0.580\nO 0.225 0.145 0.920\nO 0.305 0.725 0.080"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3AsS3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.38), 191 cm-1(0.78), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8214", "output": "6.07 6.07 6.07\n105 105 105\nTl 0.612 0.000 0.000\nTl 0.000 0.000 0.612\nTl 0.000 0.612 0.000\nAs 0.447 0.447 0.447\nS 0.060 0.428 0.428\nS 0.428 0.428 0.060\nS 0.428 0.060 0.428"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.3), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57479", "output": "4.05 4.05 4.05\n90 90 90\nSc 0.000 0.000 0.000\nF 0.500 -0.000 0.000\nF -0.000 0.000 0.500\nF 0.000 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCl2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12464", "output": "6.12 6.42 7.54\n90 90 90\nZn 0.374 0.585 0.375\nZn 0.874 0.415 0.625\nZn 0.874 0.915 0.875\nZn 0.374 0.085 0.125\nCl 0.001 0.579 0.875\nCl 0.501 0.421 0.125\nCl 0.501 0.921 0.375\nCl 0.001 0.079 0.625\nCl -0.002 0.077 0.128\nCl 0.498 0.923 0.872\nCl 0.498 0.423 0.628\nCl -0.002 0.577 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaS.\nThe space group number is: 194.\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-22517", "output": "3.62 3.62 15.46\n90 90 120\nGa 0.000 0.000 0.171\nGa 0.000 0.000 0.671\nGa 0.000 0.000 0.329\nGa 0.000 0.000 0.829\nS 0.667 0.333 0.101\nS 0.333 0.667 0.601\nS 0.667 0.333 0.399\nS 0.333 0.667 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBr.\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-1948", "output": "4.03 4.03 4.03\n59 60 60\nCu 0.250 0.250 0.250\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCuO.\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-36243", "output": "4.32 4.32 4.32\n60 60 60\nRb 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErPbAu.\nThe space group number is: 216.\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-18604", "output": "4.79 4.79 4.79\n60 60 60\nEr 0.500 0.500 0.500\nPb 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: RbH3O2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.38), 171 cm-1(0.22), 291 cm-1(0.82), 352 cm-1(0.08), 673 cm-1(0.23), 714 cm-1(0.23), 955 cm-1(0.48), 1075 cm-1(1.0), 1698 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12890", "output": "4.22 5.91 5.93\n90 90 110\nRb 0.846 0.691 0.268\nRb 0.154 0.309 0.768\nH 0.490 0.980 0.020\nH 0.510 0.020 0.520\nH 0.304 0.217 0.299\nH 0.696 0.783 0.799\nH 0.086 0.783 0.799\nH 0.914 0.217 0.299\nO 0.839 0.679 0.759\nO 0.468 0.937 0.859\nO 0.161 0.321 0.259\nO 0.532 0.063 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBF4.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.18), 211 cm-1(0.11), 985 cm-1(0.8), 1015 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20890", "output": "4.58 4.58 6.79\n90 90 95\nNa 0.353 0.353 0.250\nNa 0.647 0.647 0.750\nB 0.850 0.850 0.250\nB 0.150 0.150 0.750\nF 0.715 0.715 0.419\nF 0.285 0.285 0.919\nF 0.715 0.715 0.081\nF 0.285 0.285 0.581\nF 0.185 0.846 0.750\nF 0.815 0.154 0.250\nF 0.846 0.185 0.750\nF 0.154 0.815 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ReTeS.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.4), 151 cm-1(0.26), 302 cm-1(1.0), 422 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9705", "output": "7.19 7.19 7.19\n60 60 60\nRe 0.098 0.707 0.098\nRe 0.707 0.098 0.098\nRe 0.098 0.098 0.707\nRe 0.098 0.098 0.098\nTe 0.373 0.373 0.373\nTe 0.373 0.373 0.880\nTe 0.880 0.373 0.373\nTe 0.373 0.880 0.373\nS 0.870 0.389 0.870\nS 0.389 0.870 0.870\nS 0.870 0.870 0.389\nS 0.870 0.870 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSO4.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.15), 593 cm-1(0.19), 1085 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8144", "output": "5.05 5.05 5.05\n60 60 60\nSr 0.500 0.500 0.500\nS 0.000 0.000 0.000\nO 0.120 0.641 0.120\nO 0.641 0.120 0.120\nO 0.120 0.120 0.120\nO 0.120 0.120 0.641"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Ti6N2O11.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 171 cm-1(0.14), 221 cm-1(0.25), 251 cm-1(0.36), 281 cm-1(0.34), 332 cm-1(0.13), 382 cm-1(0.33), 422 cm-1(0.3), 472 cm-1(1.0), 533 cm-1(0.51), 563 cm-1(0.49), 613 cm-1(0.16), 653 cm-1(0.54), 714 cm-1(0.27), 744 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50476", "output": "3.76 7.67 9.56\n100 90 104\nCa 0.551 0.103 0.733\nCa 0.468 0.936 0.195\nTi 0.127 0.255 0.069\nTi 0.159 0.319 0.435\nTi 0.236 0.474 0.749\nTi 0.776 0.554 0.245\nTi 0.835 0.671 0.571\nTi 0.889 0.778 0.894\nN 0.293 0.588 0.587\nN 0.937 0.876 0.728\nO 0.846 0.694 0.115\nO 0.356 0.713 0.900\nO 0.238 0.477 0.244\nO 0.751 0.504 0.771\nO 0.056 0.112 0.302\nO 0.641 0.283 0.113\nO 0.143 0.287 0.888\nO 0.117 0.235 0.610\nO 0.876 0.754 0.400\nO 0.696 0.394 0.426\nO 0.000 0.001 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCN.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 181 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14011", "output": "3.85 3.86 3.86\n86 86 86\nK 0.054 0.009 0.009\nC 0.624 0.579 0.579\nN 0.458 0.413 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBeF4.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.12), 161 cm-1(0.23), 181 cm-1(0.27), 764 cm-1(1.0), 784 cm-1(0.85), 844 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21788", "output": "5.31 7.09 8.94\n90 90 90\nBa 0.250 0.155 0.187\nBa 0.750 0.845 0.813\nBa 0.750 0.655 0.313\nBa 0.250 0.345 0.687\nBe 0.250 0.807 0.555\nBe 0.250 0.693 0.055\nBe 0.750 0.307 0.945\nBe 0.750 0.193 0.445\nF 0.488 0.679 0.580\nF 0.988 0.321 0.420\nF 0.250 0.537 0.178\nF 0.750 0.463 0.822\nF 0.750 0.037 0.322\nF 0.250 0.963 0.678\nF 0.250 0.623 0.891\nF 0.988 0.179 0.920\nF 0.750 0.123 0.609\nF 0.250 0.877 0.391\nF 0.012 0.821 0.080\nF 0.512 0.321 0.420\nF 0.012 0.679 0.580\nF 0.488 0.821 0.080\nF 0.750 0.377 0.109\nF 0.512 0.179 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.48), 191 cm-1(0.68), 221 cm-1(1.0), 251 cm-1(0.45), 281 cm-1(0.42), 322 cm-1(0.54), 352 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21485", "output": "4.41 6.67 7.06\n90 90 90\nSm 0.935 0.632 0.750\nSm 0.435 0.868 0.250\nSm 0.565 0.132 0.750\nSm 0.065 0.368 0.250\nF 0.077 0.981 0.750\nF 0.577 0.519 0.250\nF 0.423 0.481 0.750\nF 0.923 0.019 0.250\nF 0.392 0.166 0.064\nF 0.892 0.334 0.936\nF 0.108 0.666 0.436\nF 0.608 0.834 0.564\nF 0.608 0.834 0.936\nF 0.108 0.666 0.064\nF 0.892 0.334 0.564\nF 0.392 0.166 0.436"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 141 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5164", "output": "4.12 4.12 6.35\n90 90 90\nCu 0.500 0.500 0.000\nCu 0.000 0.000 0.000\nI 0.500 0.000 0.270\nI 0.000 0.500 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2S.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1270", "output": "5.21 5.21 5.21\n59 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 352 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28515", "output": "3.31 3.31 30.33\n90 90 119\nTe 0.667 0.333 0.515\nTe 0.667 0.333 0.642\nMo 0.667 0.333 0.347\nW 0.333 0.667 0.116\nW 0.333 0.667 0.578\nS 0.333 0.667 0.397\nS 0.667 0.333 0.065\nS 0.667 0.333 0.166\nS 0.333 0.667 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2NiPO4F.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.19), 302 cm-1(0.25), 362 cm-1(0.21), 392 cm-1(0.2), 432 cm-1(0.2), 492 cm-1(0.12), 543 cm-1(0.11), 573 cm-1(0.12), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12711", "output": "5.30 5.30 7.31\n108 108 94\nLi 0.096 0.522 0.079\nLi 0.531 0.222 0.862\nLi 0.482 0.908 0.459\nLi 0.781 0.472 0.676\nNi 0.005 0.001 0.022\nNi 0.002 0.998 0.516\nP 0.653 0.350 0.269\nP 0.353 0.651 0.769\nO 0.359 0.284 0.106\nO 0.719 0.644 0.432\nO 0.655 0.706 0.912\nO 0.844 0.316 0.145\nO 0.687 0.159 0.393\nO 0.298 0.348 0.626\nO 0.324 0.856 0.657\nO 0.147 0.679 0.881\nF 0.861 0.142 0.769\nF 0.130 0.873 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4P2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.43), 121 cm-1(1.0), 171 cm-1(0.43), 231 cm-1(0.11), 382 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2778", "output": "4.81 4.81 8.68\n106 106 90\nSr 0.675 0.675 0.350\nSr 0.325 0.325 0.650\nSr 0.000 0.500 -0.000\nSr 0.500 0.000 0.000\nP 0.865 0.865 0.730\nP 0.135 0.135 0.270\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnP2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.9), 271 cm-1(0.46), 332 cm-1(0.47), 352 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19007", "output": "5.11 5.11 18.63\n90 90 90\nZn 0.153 0.637 0.050\nZn 0.863 0.653 0.300\nZn 0.137 0.347 0.800\nZn 0.653 0.863 0.700\nZn 0.347 0.137 0.200\nZn 0.847 0.363 0.550\nZn 0.637 0.153 0.950\nZn 0.363 0.847 0.450\nP 0.008 0.018 0.626\nP 0.508 0.482 0.124\nP 0.492 0.518 0.624\nP 0.482 0.508 0.876\nP 0.518 0.492 0.376\nP 0.992 0.982 0.126\nP 0.697 0.181 0.441\nP 0.319 0.197 0.691\nP 0.181 0.697 0.559\nP 0.681 0.803 0.191\nP 0.982 0.992 0.874\nP 0.803 0.681 0.809\nP 0.197 0.319 0.309\nP 0.819 0.303 0.059\nP 0.303 0.819 0.941\nP 0.018 0.008 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnSb.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 221 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3075", "output": "4.45 4.45 7.25\n90 90 119\nLi 0.000 0.000 0.323\nLi 0.000 0.000 0.823\nZn 0.667 0.333 0.989\nZn 0.333 0.667 0.489\nSb 0.333 0.667 0.107\nSb 0.667 0.333 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KrF2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.1), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8698", "output": "4.08 4.08 4.37\n117 117 90\nKr 0.000 0.000 0.000\nF 0.703 0.703 0.405\nF 0.297 0.297 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2H4Pt.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.09), 1678 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22691", "output": "4.97 4.97 4.97\n116 116 95\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nH 0.226 0.226 0.451\nH 0.774 0.774 0.549\nH 0.226 0.774 0.000\nH 0.774 0.226 0.000\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAs.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 191 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10706", "output": "6.65 6.92 12.03\n90 90 90\nRb 0.097 0.111 0.416\nRb 0.597 0.389 0.584\nRb 0.903 0.611 0.084\nRb 0.403 0.889 0.916\nRb 0.671 0.162 0.219\nRb 0.171 0.338 0.781\nRb 0.329 0.662 0.281\nRb 0.829 0.838 0.719\nAs 0.173 0.180 0.111\nAs 0.673 0.320 0.889\nAs 0.827 0.680 0.389\nAs 0.327 0.820 0.611\nAs 0.408 0.430 0.029\nAs 0.908 0.070 0.971\nAs 0.592 0.930 0.471\nAs 0.092 0.570 0.529"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeF2.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(0.27), 563 cm-1(1.0), 754 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78579", "output": "2.41 3.78 5.51\n136 90 90\nBe 0.000 0.000 0.000\nF 0.500 0.577 0.788\nF 0.500 0.423 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.12), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49974", "output": "3.60 6.76 3.60\n105 60 105\nSm 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.226 0.678 0.226\nO 0.774 0.322 0.774"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaThBr6.\nThe space group number is: 51.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.32), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13799", "output": "4.22 9.11 12.16\n90 90 90\nCa 0.500 0.750 0.733\nCa 0.500 0.250 0.267\nTh 0.000 0.750 0.256\nTh 0.000 0.250 0.744\nBr 0.000 0.750 0.567\nBr 0.500 0.567 0.363\nBr 0.500 0.750 0.086\nBr 0.500 0.250 0.914\nBr 0.000 0.556 0.848\nBr 0.000 0.250 0.433\nBr 0.000 0.444 0.152\nBr 0.500 0.067 0.637\nBr 0.000 0.056 0.152\nBr 0.000 0.944 0.848\nBr 0.500 0.933 0.363\nBr 0.500 0.433 0.637"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSnO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.45), 211 cm-1(0.87), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34204", "output": "4.10 4.10 4.10\n90 90 90\nSr 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTlF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.43), 141 cm-1(1.0), 342 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36996", "output": "4.26 4.26 4.26\n89 89 89\nMn 0.488 0.500 0.498\nTl 0.988 -0.000 0.998\nF 0.488 0.000 0.498\nF 0.988 0.500 0.498\nF 0.488 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTe.\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-1267", "output": "4.98 4.98 4.98\n60 60 60\nBa 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: Ga2HgSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.39), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2373", "output": "5.81 5.81 6.84\n115 115 90\nGa 0.500 0.500 0.000\nGa 0.250 0.750 0.500\nHg 0.000 0.000 0.000\nSe 0.861 0.883 0.282\nSe 0.421 0.399 0.282\nSe 0.117 0.579 0.718\nSe 0.601 0.139 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Au2S.\nThe space group number is: 224.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 392 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2130", "output": "5.30 5.30 5.30\n90 90 90\nAu 0.250 0.250 0.750\nAu 0.750 0.250 0.250\nAu 0.250 0.750 0.250\nAu 0.750 0.750 0.750\nS 0.000 0.000 0.000\nS 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgH4WS4N.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.07), 141 cm-1(0.17), 181 cm-1(0.24), 432 cm-1(1.0), 1417 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51768", "output": "6.34 6.34 6.34\n102 102 124\nAg 0.750 0.250 0.500\nH 0.356 0.499 0.055\nH 0.444 0.301 0.945\nH 0.699 0.644 0.143\nH 0.501 0.556 0.857\nW 0.250 0.750 0.500\nS 0.254 0.834 0.176\nS 0.658 0.078 0.824\nS 0.922 0.746 0.580\nS 0.166 0.342 0.420\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.17), 362 cm-1(0.61), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2142", "output": "3.39 4.46 5.43\n90 90 90\nFe 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nS 0.500 0.294 0.875\nS 0.500 0.706 0.125\nS 0.000 0.206 0.375\nS 0.000 0.794 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuO3.\nThe space group number is: 204.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.23), 181 cm-1(0.32), 221 cm-1(0.73), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35230", "output": "6.42 6.42 6.42\n109 109 109\nLu 0.500 0.500 0.500\nLu 0.500 -0.000 -0.000\nLu -0.000 0.500 0.000\nLu 0.000 0.000 0.500\nO 0.900 0.681 0.581\nO 0.100 0.319 0.419\nO 0.100 0.681 0.781\nO 0.900 0.319 0.219\nO 0.681 0.581 0.900\nO 0.319 0.419 0.100\nO 0.681 0.781 0.100\nO 0.319 0.219 0.900\nO 0.581 0.900 0.681\nO 0.419 0.100 0.319\nO 0.781 0.100 0.681\nO 0.219 0.900 0.319"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 76.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 151 cm-1(0.21), 251 cm-1(0.15), 352 cm-1(0.12), 422 cm-1(0.3), 503 cm-1(0.19), 714 cm-1(0.87), 744 cm-1(0.37), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48645", "output": "5.69 5.69 7.85\n90 90 90\nV 0.001 0.288 0.022\nV 0.288 -0.001 0.772\nV 0.712 0.001 0.272\nV -0.001 0.712 0.522\nO 0.032 0.757 0.732\nO 0.243 0.032 0.982\nO 0.757 0.968 0.482\nO 0.968 0.243 0.232\nF 0.770 0.512 0.510\nF 0.783 0.015 0.015\nF 0.526 0.768 0.223\nF 0.512 0.230 0.260\nF 0.488 0.770 0.760\nF 0.232 0.526 0.473\nF 0.217 0.985 0.515\nF 0.230 0.488 0.010\nF 0.768 0.474 0.973\nF 0.015 0.217 0.765\nF 0.474 0.232 0.723\nF 0.985 0.783 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgP2S6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.17), 171 cm-1(0.1), 241 cm-1(0.11), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5146", "output": "6.23 6.23 12.97\n90 90 120\nIn 0.000 0.000 0.250\nIn 0.000 0.000 0.750\nAg 0.667 0.333 0.250\nAg 0.333 0.667 0.750\nP 0.667 0.333 0.662\nP 0.667 0.333 0.838\nP 0.333 0.667 0.338\nP 0.333 0.667 0.162\nS 0.319 0.975 0.382\nS 0.025 0.345 0.382\nS 0.655 0.681 0.382\nS 0.025 0.681 0.118\nS 0.655 0.975 0.118\nS 0.345 0.319 0.618\nS 0.681 0.025 0.618\nS 0.975 0.655 0.618\nS 0.681 0.655 0.882\nS 0.975 0.319 0.882\nS 0.319 0.345 0.118\nS 0.345 0.025 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PH2F3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.13), 623 cm-1(1.0), 704 cm-1(0.11), 734 cm-1(0.11), 784 cm-1(0.17), 945 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25551", "output": "4.82 4.82 6.03\n90 90 109\nP 0.687 0.313 0.251\nP 0.313 0.687 0.751\nH 0.837 0.613 0.275\nH 0.163 0.387 0.775\nH 0.387 0.163 0.275\nH 0.613 0.837 0.775\nF 0.634 0.366 0.981\nF 0.740 0.260 0.518\nF 0.118 0.882 0.683\nF 0.882 0.118 0.183\nF 0.260 0.740 0.018\nF 0.366 0.634 0.481"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiC.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.98), 171 cm-1(1.0), 1005 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36413", "output": "4.78 4.78 5.22\n117 117 90\nBa 0.992 0.992 0.984\nSi 0.416 0.416 0.831\nC 0.630 0.630 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WO2F2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.16), 302 cm-1(0.15), 653 cm-1(0.18), 714 cm-1(1.0), 774 cm-1(0.85), 794 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12170", "output": "7.74 3.91 6.53\n90 90 90\nW 0.013 0.948 0.000\nW 0.513 0.052 0.000\nO 0.032 0.496 0.000\nO 0.284 0.005 0.000\nO 0.532 0.504 0.000\nO 0.784 0.995 0.000\nF 0.047 0.018 0.281\nF 0.047 0.018 0.719\nF 0.547 0.982 0.281\nF 0.547 0.982 0.719"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiH2N.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.19), 312 cm-1(0.36), 402 cm-1(1.0), 442 cm-1(0.28), 1497 cm-1(0.08), 1548 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12554", "output": "4.94 4.94 6.21\n113 113 90\nLi 0.250 0.750 0.500\nLi 0.008 0.508 0.015\nLi 0.492 0.992 0.985\nLi 0.000 0.000 0.000\nH 0.704 0.793 0.250\nH 0.543 0.296 0.750\nH 0.207 0.454 0.750\nH 0.546 0.457 0.250\nH 0.963 0.084 0.384\nH 0.421 0.300 0.384\nH 0.916 0.579 0.616\nH 0.700 0.037 0.616\nN 0.349 0.361 0.233\nN 0.129 0.651 0.767\nN 0.639 0.116 0.767\nN 0.884 0.871 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsI3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.57), 121 cm-1(1.0), 191 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3636", "output": "7.93 7.93 7.93\n53 53 53\nAs 0.174 0.174 0.174\nAs 0.826 0.826 0.826\nI 0.421 0.072 0.756\nI 0.756 0.421 0.072\nI 0.072 0.756 0.421\nI 0.579 0.928 0.244\nI 0.244 0.579 0.928\nI 0.928 0.244 0.579"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbH2Br.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 653 cm-1(1.0), 1186 cm-1(0.16), 1246 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29906", "output": "10.53 10.53 10.53\n20 20 20\nTb 0.886 0.886 0.886\nTb 0.114 0.114 0.114\nH 0.813 0.813 0.813\nH 0.187 0.187 0.187\nH 0.546 0.546 0.546\nH 0.454 0.454 0.454\nBr 0.718 0.718 0.718\nBr 0.282 0.282 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 352 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28695", "output": "3.31 3.31 34.66\n90 90 120\nTe 0.333 0.667 0.718\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.099\nMo 0.667 0.333 0.663\nW 0.333 0.667 0.462\nW 0.667 0.333 0.280\nSe 0.667 0.333 0.413\nSe 0.667 0.333 0.510\nS 0.333 0.667 0.324\nS 0.667 0.333 0.055\nS 0.667 0.333 0.143\nS 0.333 0.667 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSe.\nThe space group number is: 160.\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-13856", "output": "8.33 8.33 8.33\n26 26 26\nGa 0.051 0.051 0.051\nGa 0.949 0.949 0.949\nSe 0.766 0.766 0.766\nSe 0.567 0.567 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbO2F.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 211 cm-1(0.47), 352 cm-1(0.27), 442 cm-1(0.23), 482 cm-1(1.0), 573 cm-1(0.18), 673 cm-1(0.69), 935 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52474", "output": "3.99 5.63 5.63\n92 90 90\nNb 0.000 0.477 0.523\nNb 0.000 0.002 0.998\nO 0.500 0.994 0.006\nO 0.000 0.251 0.749\nO 0.000 0.751 0.739\nO 0.000 0.261 0.249\nF 0.500 0.516 0.484\nF 0.000 0.748 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCl4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.42), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32797", "output": "5.30 6.58 9.84\n75 74 66\nPb 0.253 0.750 0.250\nPb 0.747 0.250 0.750\nCl 0.122 0.420 0.316\nCl 0.878 0.580 0.684\nCl 0.618 0.185 0.549\nCl 0.352 0.315 0.951\nCl 0.857 0.080 0.184\nCl 0.143 0.920 0.816\nCl 0.382 0.815 0.451\nCl 0.648 0.685 0.049"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiICl.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.63), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36001", "output": "4.05 4.05 6.10\n90 90 90\nNa 0.500 0.500 0.500\nLi 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: Ca4Mg3H14.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.07), 543 cm-1(1.0), 724 cm-1(0.12), 754 cm-1(0.29), 854 cm-1(0.2), 965 cm-1(0.08), 995 cm-1(0.18), 1156 cm-1(0.09), 1477 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51728", "output": "6.22 6.22 6.84\n90 90 120\nCa 0.000 0.000 0.266\nCa 0.000 0.000 0.734\nCa 0.667 0.333 0.500\nCa 0.333 0.667 0.500\nMg 0.557 0.557 0.000\nMg -0.000 0.443 0.000\nMg 0.443 -0.000 0.000\nH 0.769 -0.000 0.000\nH -0.000 0.769 0.000\nH 0.231 0.231 0.000\nH 0.736 -0.000 0.500\nH -0.000 0.736 0.500\nH 0.264 0.264 0.500\nH 0.612 0.612 0.724\nH -0.000 0.388 0.724\nH 0.667 0.333 0.000\nH 0.388 -0.000 0.276\nH -0.000 0.388 0.276\nH 0.612 0.612 0.276\nH 0.388 -0.000 0.724\nH 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2HgO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.21), 251 cm-1(0.72), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2394", "output": "3.41 3.41 7.14\n103 103 90\nNa 0.677 0.677 0.354\nNa 0.323 0.323 0.646\nHg 0.000 0.000 0.000\nO 0.851 0.851 0.701\nO 0.149 0.149 0.299"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0), 432 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12197", "output": "3.25 3.25 9.53\n70 90 119\nSn 0.998 -0.000 0.502\nSn 0.998 -0.000 0.002\nO 0.740 0.484 0.388\nO 0.589 0.182 0.115\nO 0.255 0.515 0.616\nO 0.407 0.818 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SiF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.19), 201 cm-1(0.14), 241 cm-1(0.18), 462 cm-1(0.14), 653 cm-1(0.72), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13868", "output": "9.24 9.24 4.49\n90 90 120\nNa 0.657 0.657 0.000\nNa 0.343 0.000 0.000\nNa 0.000 0.343 0.000\nNa 0.343 0.343 0.000\nNa 0.657 -0.000 0.000\nNa -0.000 0.657 0.000\nSi 0.333 0.667 0.497\nSi 0.000 0.000 0.000\nSi 0.667 0.333 0.503\nF 0.089 0.911 0.786\nF 0.245 0.755 0.279\nF 0.911 0.089 0.214\nF 0.178 0.089 0.214\nF 0.911 0.822 0.214\nF 0.089 0.178 0.786\nF 0.822 0.911 0.786\nF 0.755 0.510 0.721\nF 0.156 0.578 0.716\nF 0.755 0.245 0.721\nF 0.422 0.578 0.716\nF 0.510 0.755 0.279\nF 0.422 0.844 0.716\nF 0.578 0.156 0.284\nF 0.844 0.422 0.284\nF 0.578 0.422 0.284\nF 0.490 0.245 0.721\nF 0.245 0.490 0.279"}, {"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(0.53), 281 cm-1(0.5), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28740", "output": "3.29 3.29 34.92\n89 89 120\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.279\nW 0.667 0.333 0.659\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 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBr.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38538", "output": "4.12 4.12 6.66\n90 90 119\nLi 0.333 0.667 0.377\nLi 0.667 0.333 0.877\nBr 0.333 0.667 0.998\nBr 0.667 0.333 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SnO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.81), 181 cm-1(0.3), 241 cm-1(1.0), 302 cm-1(0.55), 533 cm-1(0.64), 683 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8038", "output": "4.09 4.09 6.97\n107 107 89\nSr 0.646 0.646 0.292\nSr 0.354 0.354 0.708\nSn 0.000 0.000 0.000\nO 0.836 0.836 0.672\nO 0.164 0.164 0.328\nO -0.000 0.500 -0.000\nO 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSeS3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.08), 241 cm-1(0.47), 362 cm-1(1.0), 392 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28672", "output": "3.23 3.23 33.07\n90 90 120\nMo 0.333 0.667 0.092\nMo 0.333 0.666 0.468\nW 0.667 0.334 0.280\nW 0.667 0.333 0.663\nSe 0.333 0.667 0.715\nSe 0.333 0.667 0.610\nS 0.333 0.667 0.328\nS 0.667 0.333 0.045\nS 0.667 0.333 0.421\nS 0.667 0.333 0.139\nS 0.667 0.333 0.515\nS 0.334 0.667 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta3SBr7.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 241 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5824", "output": "7.12 7.12 7.28\n75 60 60\nTa 0.648 0.318 0.386\nTa 0.647 0.721 0.387\nTa 0.245 0.721 0.387\nS 0.650 0.591 0.110\nBr 0.737 0.919 0.608\nBr 0.127 0.584 0.162\nBr 0.210 0.921 0.658\nBr 0.620 0.091 0.161\nBr 0.128 0.091 0.161\nBr 0.212 0.414 0.655\nBr 0.719 0.414 0.655"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH12SO9.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 231 cm-1(0.13), 291 cm-1(0.26), 432 cm-1(0.07), 613 cm-1(0.25), 704 cm-1(0.26), 774 cm-1(0.38), 834 cm-1(1.0), 915 cm-1(0.12), 975 cm-1(0.15), 1638 cm-1(0.14), 1668 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34791", "output": "5.90 5.90 5.90\n96 96 96\nMg 0.989 0.989 0.989\nH 0.184 0.795 0.366\nH 0.016 0.529 0.943\nH 0.943 0.016 0.529\nH 0.619 0.729 0.132\nH 0.132 0.619 0.729\nH 0.529 0.943 0.016\nH 0.401 0.270 0.064\nH 0.064 0.401 0.270\nH 0.270 0.064 0.401\nH 0.366 0.184 0.795\nH 0.795 0.366 0.184\nH 0.729 0.132 0.619\nS 0.502 0.502 0.502\nO 0.137 0.946 0.327\nO 0.946 0.327 0.137\nO 0.327 0.137 0.946\nO 0.872 0.066 0.668\nO 0.066 0.668 0.872\nO 0.668 0.872 0.066\nO 0.479 0.250 0.556\nO 0.250 0.556 0.479\nO 0.556 0.479 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbSe.\nThe space group number is: 194.\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-13848", "output": "4.94 4.94 5.83\n90 90 120\nYb 0.667 0.333 0.562\nYb 0.333 0.667 0.062\nSe 0.667 0.333 0.063\nSe 0.333 0.667 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn5O3F5.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.46), 111 cm-1(0.51), 151 cm-1(0.49), 181 cm-1(0.53), 281 cm-1(0.93), 332 cm-1(0.82), 442 cm-1(1.0), 492 cm-1(0.27), 593 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48166", "output": "6.33 6.28 6.28\n59 59 59\nLi 0.647 0.608 0.608\nMn 0.993 0.969 0.969\nMn 0.219 0.289 0.289\nMn 0.639 0.133 0.614\nMn 0.639 0.614 0.133\nMn 0.129 0.625 0.625\nO 0.384 0.400 0.400\nO 0.847 0.388 0.388\nO 0.861 0.849 0.849\nF 0.387 0.872 0.392\nF 0.387 0.392 0.872\nF 0.866 0.378 0.864\nF 0.866 0.864 0.378\nF 0.386 0.869 0.869"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHBr.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.06), 744 cm-1(1.0), 925 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3738", "output": "4.22 4.22 7.27\n90 90 90\nSr 0.500 0.000 0.812\nSr 0.000 0.500 0.188\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nBr 0.000 0.500 0.651\nBr 0.500 0.000 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4Sb2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.76), 101 cm-1(0.49), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3039", "output": "5.30 5.30 9.87\n105 105 90\nBa 0.670 0.670 0.341\nBa 0.330 0.330 0.659\nBa 0.000 0.500 0.000\nBa 0.500 0.000 -0.000\nSb 0.862 0.862 0.725\nSb 0.138 0.138 0.275\nO 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSi2BH2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.06), 432 cm-1(0.31), 603 cm-1(0.2), 653 cm-1(0.13), 985 cm-1(1.0), 1015 cm-1(0.84), 1106 cm-1(0.38), 1176 cm-1(0.5), 1447 cm-1(0.52), 1638 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40634", "output": "5.21 6.98 8.91\n90 95 90\nNa 0.064 0.422 0.553\nNa 0.936 0.922 0.447\nSi 0.189 0.100 0.869\nSi 0.811 0.600 0.131\nSi 0.279 0.531 0.937\nSi 0.721 0.031 0.063\nB 0.242 0.803 0.685\nB 0.758 0.303 0.315\nH 0.576 0.668 0.583\nH 0.424 0.168 0.417\nH 0.770 0.684 0.730\nH 0.230 0.184 0.270\nO 0.787 0.504 0.297\nO 0.234 0.161 0.378\nO 0.766 0.661 0.622\nO 0.418 0.034 -0.003\nO 0.582 0.534 0.003\nO 0.213 0.004 0.703\nO 0.213 0.332 0.843\nO 0.222 0.709 0.824\nO 0.092 0.548 0.074\nO 0.908 0.048 0.926\nO 0.787 0.832 0.157\nO 0.721 0.219 0.443\nO 0.778 0.209 0.176\nO 0.279 0.719 0.557"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiErO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.76), 281 cm-1(0.37), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7689", "output": "4.41 4.41 5.97\n111 111 90\nLi 0.875 0.125 0.750\nLi 0.125 0.875 0.250\nEr 0.375 0.625 0.750\nEr 0.625 0.375 0.250\nO 0.599 0.849 0.198\nO 0.151 0.401 0.302\nO 0.849 0.599 0.698\nO 0.401 0.151 0.802"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbS2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.56), 121 cm-1(1.0), 201 cm-1(0.22), 251 cm-1(0.84), 281 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2436", "output": "5.80 5.80 6.90\n113 113 90\nNa 0.632 0.368 0.750\nNa 0.368 0.632 0.250\nSb 0.897 0.103 0.250\nSb 0.103 0.897 0.750\nS 0.678 0.869 0.759\nS 0.131 0.322 0.741\nS 0.322 0.131 0.241\nS 0.869 0.678 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbTe3O12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.47), 241 cm-1(0.5), 402 cm-1(0.53), 543 cm-1(0.33), 623 cm-1(0.87), 663 cm-1(0.52), 693 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43093", "output": "5.05 5.34 7.35\n85 89 89\nLi 0.001 0.421 0.213\nSb 0.997 0.003 0.998\nTe 0.498 0.510 0.997\nTe 0.001 0.002 0.507\nTe 0.502 0.508 0.506\nO 0.309 0.207 0.077\nO 0.185 0.326 0.436\nO 0.824 0.340 0.950\nO 0.357 0.504 0.751\nO 0.639 0.517 0.255\nO 0.820 0.686 0.575\nO 0.143 0.005 0.748\nO 0.666 0.829 0.936\nO 0.873 0.030 0.260\nO 0.685 0.192 0.577\nO 0.184 0.685 0.076\nO 0.317 0.821 0.432"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SrI6.\nThe space group number is: 162.\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-50953", "output": "8.58 8.58 7.14\n90 89 120\nBa 0.333 0.667 0.500\nBa 0.667 0.333 0.500\nSr 1.000 -0.000 1.000\nI -0.000 0.671 0.764\nI -0.000 0.329 0.236\nI 0.329 0.329 0.764\nI 0.671 0.671 0.236\nI 0.329 -0.000 0.236\nI 0.671 0.000 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPNCl5.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.1), 553 cm-1(0.26), 683 cm-1(0.39), 1126 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32739", "output": "6.79 8.39 8.66\n63 77 69\nAl 0.906 0.570 0.624\nAl 0.094 0.430 0.376\nP 0.284 0.204 0.741\nP 0.716 0.796 0.259\nN 0.128 0.363 0.610\nN 0.872 0.637 0.390\nCl 0.586 0.171 0.646\nCl 0.742 0.756 0.043\nCl 0.987 0.238 0.341\nCl 0.754 0.049 0.177\nCl 0.013 0.762 0.659\nCl 0.246 0.951 0.823\nCl 0.258 0.244 0.957\nCl 0.414 0.829 0.354\nCl 0.355 0.495 0.199\nCl 0.645 0.505 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSnAs.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.53), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2235", "output": "4.18 4.18 12.66\n90 90 119\nK 0.333 0.667 0.995\nK 0.667 0.333 0.495\nSn 0.000 0.000 0.278\nSn 0.000 0.000 0.778\nAs 0.333 0.667 0.672\nAs 0.667 0.333 0.172"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGeCl3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.29), 121 cm-1(1.0), 161 cm-1(0.94), 201 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36958", "output": "7.18 7.18 7.18\n65 65 65\nIn 0.265 0.265 0.265\nIn 0.765 0.765 0.765\nGe 0.002 0.002 0.002\nGe 0.502 0.502 0.502\nCl 0.207 0.864 0.691\nCl 0.864 0.691 0.207\nCl 0.691 0.207 0.864\nCl 0.191 0.364 0.707\nCl 0.707 0.191 0.364\nCl 0.364 0.707 0.191"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CI4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8668", "output": "6.16 6.16 6.52\n118 118 90\nC 0.000 0.000 0.000\nI 0.336 0.336 0.262\nI 0.074 0.664 0.738\nI 0.664 0.074 0.738\nI 0.926 0.926 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2Be2SiO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.28), 211 cm-1(0.17), 231 cm-1(0.19), 271 cm-1(0.13), 372 cm-1(0.26), 422 cm-1(0.12), 462 cm-1(0.24), 533 cm-1(0.57), 633 cm-1(0.15), 744 cm-1(0.35), 864 cm-1(0.71), 905 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22382", "output": "7.51 7.51 4.90\n90 90 90\nNd 0.840 0.660 0.494\nNd 0.340 0.840 0.506\nNd 0.660 0.160 0.506\nNd 0.160 0.340 0.494\nBe 0.135 0.635 0.963\nBe 0.635 0.865 0.037\nBe 0.865 0.365 0.963\nBe 0.365 0.135 0.037\nSi 0.500 0.500 0.000\nSi 0.000 0.000 0.000\nO 0.423 0.336 0.191\nO 0.577 0.664 0.191\nO 0.923 0.164 0.809\nO 0.836 0.923 0.191\nO 0.164 0.077 0.191\nO 0.077 0.836 0.809\nO 0.359 0.141 0.712\nO 0.500 0.000 0.170\nO 0.641 0.859 0.712\nO 0.141 0.641 0.288\nO 0.336 0.577 0.809\nO 0.859 0.359 0.288\nO 0.000 0.500 0.830\nO 0.664 0.423 0.809"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.07), 291 cm-1(0.09), 362 cm-1(0.15), 422 cm-1(0.24), 573 cm-1(0.26), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47105", "output": "4.83 5.08 4.83\n61 90 118\nLi 0.500 0.000 0.500\nMn 0.000 0.000 0.000\nP 0.750 0.500 0.750\nO 0.452 0.264 0.061\nO 0.675 0.736 0.452\nO 0.813 0.264 0.675\nO 0.061 0.736 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaP.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 90 cm-1(0.22), 131 cm-1(0.27), 181 cm-1(1.0), 251 cm-1(0.41), 342 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10122", "output": "5.65 6.03 10.08\n90 90 90\nNa 0.344 0.826 0.718\nNa 0.844 0.674 0.282\nNa 0.656 0.326 0.782\nNa 0.156 0.174 0.218\nNa 0.616 0.114 0.419\nNa 0.116 0.386 0.581\nNa 0.384 0.614 0.081\nNa 0.884 0.886 0.919\nP 0.116 0.946 0.465\nP 0.616 0.554 0.535\nP 0.884 0.446 0.035\nP 0.384 0.054 0.965\nP 0.847 0.824 0.618\nP 0.347 0.676 0.382\nP 0.153 0.324 0.882\nP 0.653 0.176 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoCl4O.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 281 cm-1(0.11), 362 cm-1(1.0), 965 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32345", "output": "6.13 7.20 6.92\n103 91 107\nMo 0.076 0.223 0.272\nMo 0.924 0.777 0.728\nCl 0.634 0.491 0.730\nCl 0.176 0.670 0.890\nCl 0.824 0.330 0.110\nCl 0.366 0.509 0.270\nCl 0.811 0.892 0.147\nCl 0.343 0.066 0.315\nCl 0.189 0.108 0.853\nCl 0.657 0.934 0.685\nO 0.999 0.725 0.496\nO 0.001 0.275 0.504"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HC2O2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.06), 402 cm-1(0.07), 1337 cm-1(1.0), 1538 cm-1(0.15), 1588 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53615", "output": "5.04 5.04 5.04\n105 105 118\nH 0.480 0.025 0.506\nH 0.974 0.478 0.452\nC 0.338 0.562 0.900\nC 0.440 0.346 0.787\nC 0.561 0.662 0.222\nC 0.654 0.442 0.095\nO 0.148 0.636 0.784\nO 0.637 0.851 0.488\nO 0.360 0.152 0.512\nO 0.847 0.358 0.205"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmH3C3O6.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.22), 1347 cm-1(0.12), 1427 cm-1(0.18), 1558 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12568", "output": "6.24 6.24 6.24\n115 115 115\nSm 0.836 0.836 0.836\nH 0.988 0.472 0.472\nH 0.472 0.472 0.988\nH 0.472 0.988 0.472\nC 0.228 0.689 0.228\nC 0.689 0.228 0.228\nC 0.228 0.228 0.689\nO 0.501 0.248 0.248\nO 0.952 0.554 0.952\nO 0.952 0.952 0.554\nO 0.248 0.501 0.248\nO 0.248 0.248 0.501\nO 0.554 0.952 0.952"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrS.\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-78461", "output": "4.26 4.26 4.26\n60 60 60\nSr 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: CaMnSi.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 312 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5065", "output": "3.97 3.97 7.39\n90 90 90\nCa 0.500 0.000 0.330\nCa 0.000 0.500 0.670\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nSi 0.000 0.500 0.185\nSi 0.500 0.000 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoI2.\nThe space group number is: 164.\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-12025", "output": "3.92 3.92 6.53\n90 90 120\nCo 0.000 0.000 0.000\nI 0.333 0.667 0.235\nI 0.667 0.333 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGaFeCo.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.31), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37027", "output": "4.10 4.10 4.10\n60 60 60\nTi 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nFe 0.750 0.750 0.750\nCo 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Ta3B2O12.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.42), 141 cm-1(0.48), 231 cm-1(0.6), 291 cm-1(0.25), 392 cm-1(0.07), 543 cm-1(0.88), 613 cm-1(0.19), 774 cm-1(1.0), 1206 cm-1(0.9), 1296 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45407", "output": "8.86 8.86 3.93\n90 90 120\nK 0.000 0.596 0.500\nK 0.404 0.404 0.500\nK 0.596 0.000 0.500\nTa -0.000 0.247 0.000\nTa 0.753 0.753 0.000\nTa 0.247 -0.000 0.000\nB 0.333 0.667 0.000\nB 0.667 0.333 0.000\nO -0.000 0.819 0.000\nO 0.263 -0.000 0.500\nO 0.737 0.737 0.500\nO -0.000 0.263 0.500\nO 0.813 0.317 0.000\nO 0.187 0.504 0.000\nO 0.496 0.683 0.000\nO 0.317 0.813 0.000\nO 0.181 0.181 0.000\nO 0.504 0.187 0.000\nO 0.683 0.496 0.000\nO 0.819 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 181 cm-1(0.18), 362 cm-1(1.0), 422 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50860", "output": "3.77 3.77 6.72\n90 90 120\nTm 0.667 0.333 0.291\nTm 0.333 0.667 0.709\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.626\nO 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaBr3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.15), 70 cm-1(0.16), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36894", "output": "5.64 5.64 5.64\n90 90 89\nRb 0.988 1.000 0.998\nCa 0.488 0.500 0.498\nBr 0.488 0.000 0.498\nBr 0.988 0.500 0.498\nBr 0.488 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo2WSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.48), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28504", "output": "3.49 3.49 30.31\n89 90 120\nTe 0.333 0.667 0.403\nTe 0.667 0.333 0.520\nTe 0.667 0.333 0.642\nTe 0.333 0.667 0.282\nMo 0.333 0.667 0.118\nMo 0.667 0.333 0.342\nW 0.333 0.667 0.581\nSe 0.667 0.333 0.064\nSe 0.667 0.333 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLuF4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.13), 171 cm-1(0.34), 271 cm-1(1.0), 322 cm-1(0.85), 362 cm-1(0.59), 392 cm-1(0.51), 432 cm-1(0.92), 523 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57161", "output": "5.10 5.10 6.36\n113 113 90\nLi 0.625 0.875 0.751\nLi 0.375 0.125 0.249\nLu 0.875 0.625 0.250\nLu 0.125 0.375 0.750\nF 0.173 0.039 0.412\nF 0.874 0.673 0.912\nF 0.538 0.239 0.912\nF 0.827 0.961 0.588\nF 0.462 0.761 0.088\nF 0.126 0.327 0.088\nF 0.261 0.626 0.588\nF 0.739 0.374 0.412"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2C.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 382 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19672", "output": "6.43 6.43 6.43\n32 32 32\nY 0.740 0.740 0.740\nY 0.260 0.260 0.260\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.84), 342 cm-1(0.22), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47308", "output": "4.96 5.29 4.97\n118 119 89\nLi 0.484 0.481 0.962\nV 0.984 0.981 0.962\nF 0.749 0.217 0.084\nF 0.628 0.746 0.493\nF 0.098 0.216 0.843\nF 0.869 0.746 0.082\nF 0.339 0.216 0.432\nF 0.218 0.745 0.841"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2Te5.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0), 131 cm-1(0.45), 181 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29721", "output": "4.37 8.64 13.67\n89 89 75\nIn 0.611 0.769 0.313\nIn 0.993 0.006 0.140\nIn 0.379 0.231 0.813\nIn -0.001 0.994 0.640\nTe 0.301 0.388 0.233\nTe 0.392 0.207 0.599\nTe 0.689 0.612 0.733\nTe 0.160 0.677 0.579\nTe 0.225 0.543 0.885\nTe 0.004 0.982 0.354\nTe 0.986 0.018 0.854\nTe 0.837 0.323 0.079\nTe 0.768 0.457 0.385\nTe 0.600 0.793 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3Se2S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.38), 342 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28563", "output": "3.36 3.36 20.53\n80 90 119\nTe 0.727 0.453 0.592\nTe 0.601 0.201 0.780\nMo 0.440 0.879 0.021\nMo 0.330 0.661 0.686\nMo 0.563 0.127 0.334\nSe 0.175 0.350 0.417\nSe 0.285 0.571 0.252\nS 0.823 0.646 -0.055\nS 0.723 0.445 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHSeO4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.09), 342 cm-1(0.19), 362 cm-1(0.16), 1005 cm-1(0.15), 1055 cm-1(0.19), 1196 cm-1(0.87), 1307 cm-1(0.81), 1387 cm-1(1.0), 1417 cm-1(0.78), 1477 cm-1(0.55), 1628 cm-1(0.5), 1859 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52825", "output": "4.63 7.52 10.57\n110 102 89\nRb 0.998 0.493 0.000\nRb 0.428 0.920 0.670\nRb 0.571 0.251 0.329\nH 0.457 0.873 0.008\nH 0.853 0.554 0.685\nH 0.147 0.871 0.316\nSe 0.990 0.001 0.997\nSe 0.295 0.407 0.665\nSe 0.707 0.742 0.335\nO 0.930 0.849 0.260\nO 0.071 0.588 0.740\nO 0.918 0.692 0.461\nO 0.085 0.232 0.538\nO 0.476 0.909 0.394\nO 0.291 0.891 0.064\nO 0.946 0.188 0.131\nO 0.066 0.061 0.871\nO 0.468 0.347 0.795\nO 0.706 0.835 0.936\nO 0.525 0.514 0.607\nO 0.536 0.554 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\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-7633", "output": "3.24 3.24 3.24\n59 59 59\nSi 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: TeMoWSe3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29145", "output": "3.38 3.38 38.35\n90 90 120\nTe 0.333 0.667 0.706\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.658\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282\nSe 0.333 0.667 0.325\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.426\nSe 0.667 0.333 0.137\nSe 0.667 0.333 0.513\nSe 0.333 0.667 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWS4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.25), 372 cm-1(1.0), 392 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28685", "output": "3.19 3.19 32.26\n89 90 120\nMo 0.334 0.668 0.085\nMo 0.333 0.666 0.473\nW 0.667 0.334 0.279\nW 0.666 0.332 0.666\nS 0.333 0.667 0.328\nS 0.333 0.665 0.715\nS 0.667 0.335 0.037\nS 0.667 0.333 0.424\nS 0.667 0.334 0.134\nS 0.666 0.333 0.521\nS 0.334 0.667 0.230\nS 0.333 0.666 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3Sb2Te5.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.21), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56253", "output": "8.62 8.62 8.62\n109 109 109\nNb 0.000 0.343 0.343\nNb 0.343 0.000 0.343\nNb 0.657 -0.000 0.657\nNb 0.657 0.657 -0.000\nNb 0.343 0.343 0.000\nNb -0.000 0.657 0.657\nSb 0.668 0.668 0.668\nSb 0.000 0.000 0.332\nSb 0.332 -0.000 -0.000\nSb -0.000 0.332 0.000\nTe 0.250 0.500 0.750\nTe 0.326 0.326 0.326\nTe 0.250 0.750 0.500\nTe 0.000 0.674 -0.000\nTe 0.500 0.750 0.250\nTe 0.750 0.250 0.500\nTe 0.500 0.250 0.750\nTe 0.674 0.000 0.000\nTe -0.000 -0.000 0.674\nTe 0.750 0.500 0.250"}, {"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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29017", "output": "3.44 3.44 36.74\n90 90 120\nTe 0.667 0.333 0.044\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.145\nTe 0.667 0.333 0.520\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.327\nSe 0.333 0.667 0.701\nSe 0.333 0.667 0.237\nSe 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSe2.\nThe space group number is: 164.\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-216", "output": "3.76 3.76 6.22\n90 90 120\nHf 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: Li2GeF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.44), 291 cm-1(1.0), 342 cm-1(0.33), 553 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57792", "output": "8.45 8.45 4.59\n90 90 120\nLi 0.702 -0.000 0.500\nLi -0.000 0.367 0.000\nLi 0.633 0.633 0.000\nLi 0.367 -0.000 0.000\nLi 0.298 0.298 0.500\nLi -0.000 0.702 0.500\nGe 0.667 0.333 0.510\nGe 0.000 0.000 0.000\nGe 0.333 0.667 0.490\nF 0.873 0.451 0.735\nF 0.110 0.903 0.224\nF 0.127 0.578 0.265\nF 0.451 0.873 0.265\nF 0.422 0.549 0.265\nF 0.549 0.422 0.735\nF 0.578 0.127 0.735\nF 0.764 0.541 0.285\nF 0.541 0.764 0.715\nF 0.459 0.223 0.285\nF 0.223 0.459 0.715\nF 0.793 0.890 0.224\nF 0.236 0.777 0.715\nF 0.903 0.110 0.776\nF 0.207 0.097 0.776\nF 0.890 0.793 0.776\nF 0.777 0.236 0.285\nF 0.097 0.207 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Co4O7F.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 342 cm-1(1.0), 462 cm-1(0.84), 492 cm-1(0.56), 533 cm-1(0.58), 573 cm-1(0.23), 613 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42308", "output": "5.68 5.68 5.71\n89 120 119\nLi 0.496 0.500 -0.003\nLi 0.751 0.116 0.867\nCo 0.249 0.885 0.134\nCo 0.985 0.997 0.492\nCo 0.495 0.507 0.492\nCo 0.008 0.498 0.506\nO 0.024 0.263 0.287\nO 0.466 0.709 0.714\nO 0.004 0.248 0.714\nO -0.000 0.752 0.283\nO 0.523 0.749 0.273\nO 0.531 0.283 0.283\nO 0.981 0.740 0.720\nF 0.486 0.253 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNa2Sb.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38303", "output": "5.56 5.56 5.56\n60 60 60\nRb 0.250 0.250 0.250\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nSb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlAgI2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8666", "output": "7.07 7.07 7.07\n107 107 113\nTl 0.250 0.250 -0.000\nTl 0.750 0.750 -0.000\nAg 0.250 0.750 0.500\nAg 0.750 0.250 0.500\nI 0.681 0.181 0.862\nI 0.181 0.319 0.500\nI 0.819 0.681 0.500\nI 0.319 0.819 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTe2.\nThe space group number is: 140.\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-7987", "output": "6.81 6.81 6.81\n97 115 115\nBa -0.000 0.750 0.750\nBa 0.000 0.250 0.250\nTe 0.223 0.362 0.862\nTe 0.500 0.862 0.638\nTe 0.777 0.638 0.138\nTe 0.500 0.138 0.362"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 231 cm-1(0.15), 312 cm-1(0.16), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29048", "output": "3.47 3.47 35.69\n90 90 119\nTe 0.333 0.667 0.340\nTe 0.333 0.667 0.709\nTe 0.667 0.333 0.034\nTe 0.667 0.333 0.137\nTe 0.333 0.667 0.236\nTe 0.333 0.667 0.605\nMo 0.333 0.667 0.085\nMo 0.333 0.667 0.472\nW 0.667 0.333 0.288\nW 0.667 0.333 0.657\nS 0.667 0.333 0.431\nS 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgScGa.\nThe space group number is: 216.\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-40780", "output": "4.54 4.54 4.54\n59 59 59\nMg 1.000 0.000 0.000\nSc 0.500 0.500 0.500\nGa 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBr2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 161 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22647", "output": "12.76 12.76 12.76\n18 18 18\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nBr 0.209 0.209 0.209\nBr 0.791 0.791 0.791\nBr 0.625 0.625 0.625\nBr 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VO2F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 583 cm-1(1.0), 693 cm-1(0.1), 1005 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48583", "output": "3.16 4.19 4.98\n119 91 89\nV 0.933 0.047 0.981\nO 0.931 0.416 0.956\nO 0.437 0.043 0.151\nF 0.926 0.712 0.588"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te.\nThe space group number is: 154.\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-25210", "output": "4.48 4.48 6.00\n90 90 119\nTe -0.000 0.272 0.333\nTe 0.272 0.000 0.667\nTe 0.728 0.728 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnWO4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.18), 211 cm-1(0.48), 372 cm-1(0.25), 573 cm-1(1.0), 673 cm-1(0.2), 774 cm-1(0.84), 854 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12125", "output": "4.82 4.87 7.16\n107 107 95\nZn 0.371 0.621 0.241\nZn 0.629 0.379 0.759\nW 0.838 0.088 0.177\nW 0.162 0.912 0.823\nO 0.872 0.594 0.652\nO 0.507 0.267 0.090\nO 0.720 0.942 0.348\nO 0.917 0.177 0.910\nO 0.128 0.406 0.348\nO 0.280 0.058 0.652\nO 0.493 0.733 0.910\nO 0.083 0.823 0.090"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe2S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 281 cm-1(0.46), 352 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28806", "output": "3.31 3.31 38.00\n89 90 119\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.326\nSe 0.333 0.667 0.238\nS 0.667 0.333 0.054\nS 0.667 0.333 0.429\nS 0.667 0.333 0.134\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVP2O8.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.96), 322 cm-1(0.38), 352 cm-1(0.36), 392 cm-1(0.45), 412 cm-1(0.75), 492 cm-1(0.39), 603 cm-1(0.32), 633 cm-1(0.28), 673 cm-1(0.97), 784 cm-1(0.31), 894 cm-1(0.68), 925 cm-1(1.0), 1025 cm-1(0.59), 1116 cm-1(0.16), 1176 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59226", "output": "5.69 4.82 9.56\n90 90 90\nLi 0.745 0.870 0.290\nLi 0.745 0.130 0.790\nV 0.245 0.340 0.233\nV 0.245 0.660 0.733\nP 0.245 0.922 0.415\nP 0.245 0.078 0.915\nP 0.745 0.331 0.082\nP 0.745 0.669 0.582\nO 0.745 0.414 0.931\nO 0.745 0.586 0.431\nO 0.745 0.972 0.614\nO 0.973 0.526 0.657\nO 0.518 0.526 0.657\nO 0.518 0.474 0.157\nO 0.450 0.916 0.844\nO 0.245 0.928 0.574\nO 0.245 0.386 0.866\nO 0.245 0.614 0.366\nO 0.973 0.474 0.157\nO 0.245 0.072 0.074\nO 0.041 0.916 0.844\nO 0.450 0.084 0.344\nO 0.041 0.084 0.344\nO 0.745 0.028 0.114"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPrSiSe4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 392 cm-1(0.69), 412 cm-1(0.61), 432 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11129", "output": "6.82 7.00 8.91\n90 108 90\nK 0.767 0.294 0.066\nK 0.233 0.794 0.934\nPr 0.729 0.303 0.552\nPr 0.271 0.803 0.448\nSi 0.714 0.773 0.313\nSi 0.286 0.273 0.687\nSe 0.527 0.033 0.737\nSe 0.089 0.271 0.850\nSe 0.911 0.771 0.150\nSe 0.488 0.543 0.723\nSe 0.512 0.043 0.277\nSe 0.092 0.230 0.428\nSe 0.908 0.730 0.572\nSe 0.473 0.533 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.21), 261 cm-1(1.0), 382 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49791", "output": "3.25 3.25 12.87\n90 90 120\nSc 0.333 0.667 0.250\nSc 0.333 0.667 0.750\nTl 0.000 1.000 0.000\nTl 0.667 0.333 0.500\nO 1.000 0.000 0.332\nO 1.000 0.000 0.668\nO 0.667 0.333 0.832\nO 0.667 0.333 0.168"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHO2.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.16), 302 cm-1(1.0), 422 cm-1(0.47), 462 cm-1(0.15), 523 cm-1(0.23), 653 cm-1(0.08), 1166 cm-1(0.19), 1286 cm-1(0.24), 1337 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8599", "output": "3.00 4.37 4.96\n90 90 90\nGa 0.500 0.224 0.502\nGa 0.000 0.776 0.002\nH 0.500 0.305 0.018\nH 0.000 0.695 0.518\nO 0.000 0.505 0.642\nO 0.500 0.495 0.142\nO 0.000 0.990 0.352\nO 0.500 0.010 0.852"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF4.\nThe space group number is: 91.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.32), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43916", "output": "5.97 5.97 8.45\n90 90 90\nLi 0.251 0.251 0.375\nLi 0.251 0.749 0.125\nLi 0.284 0.500 0.750\nLi 0.500 0.284 0.000\nLi 0.500 0.716 0.500\nLi 0.716 0.500 0.250\nLi 0.749 0.251 0.625\nLi 0.749 0.749 0.875\nV 0.732 0.000 0.250\nV 0.268 0.000 0.750\nV 0.000 0.732 0.500\nV 0.000 0.268 0.000\nF 0.748 0.021 0.003\nF 0.748 0.979 0.497\nF 0.745 0.500 0.012\nF 0.745 0.500 0.488\nF 0.500 0.745 0.262\nF 0.500 0.255 0.238\nF 0.500 0.745 0.738\nF 0.021 0.748 0.747\nF 0.255 0.500 0.512\nF 0.255 0.500 0.988\nF 0.252 0.979 0.503\nF 0.252 0.021 0.997\nF 0.979 0.252 0.247\nF 0.021 0.252 0.753\nF 0.500 0.255 0.762\nF 0.979 0.748 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBC.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.11), 402 cm-1(0.19), 1146 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63089", "output": "2.74 2.74 6.99\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nB 0.333 0.667 0.750\nB 0.667 0.333 0.250\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbI3Br2Cl6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 121 cm-1(0.37), 171 cm-1(0.41), 221 cm-1(0.38), 261 cm-1(0.63), 291 cm-1(1.0), 332 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31901", "output": "7.20 7.24 7.71\n87 83 81\nSb 0.000 0.500 0.500\nI 0.336 0.771 0.825\nI 0.000 0.000 0.000\nI 0.664 0.229 0.175\nBr 0.513 0.748 0.093\nBr 0.487 0.252 0.907\nCl 0.840 0.218 0.500\nCl 0.903 0.527 0.806\nCl 0.160 0.782 0.500\nCl 0.289 0.299 0.558\nCl 0.711 0.701 0.442\nCl 0.097 0.473 0.194"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P.\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-25144", "output": "3.34 4.47 5.61\n90 107 90\nP 0.399 0.918 0.798\nP 0.601 0.082 0.202\nP 0.101 0.418 0.202\nP 0.899 0.582 0.798"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W2SeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 392 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28902", "output": "3.40 3.40 38.77\n90 90 120\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.609\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 0.325\nSe 0.333 0.667 0.239\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: AcTlTe2.\nThe space group number is: 225.\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-41264", "output": "5.75 5.75 5.75\n60 60 60\nAc 0.250 0.250 0.250\nTl 0.750 0.750 0.750\nTe 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScP.\nThe space group number is: 216.\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-36388", "output": "4.19 4.19 4.19\n60 60 60\nSc 0.000 0.000 0.000\nP 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbPr2S4.\nThe space group number is: 122.\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-53582", "output": "7.42 7.42 7.42\n109 109 109\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nPr 0.250 0.628 0.378\nPr 0.622 0.372 0.250\nPr 0.750 0.872 0.122\nPr 0.878 0.128 0.750\nS 0.003 0.856 0.501\nS 0.148 0.144 0.145\nS 0.352 0.497 0.997\nS 0.645 0.644 0.648\nS 0.497 0.997 0.852\nS 0.499 0.003 0.355\nS 0.855 0.503 0.999\nS 0.001 0.356 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KErO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 352 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1567", "output": "6.49 6.49 6.49\n30 30 30\nK 0.000 0.000 0.000\nEr 0.500 0.500 0.500\nO 0.771 0.771 0.771\nO 0.229 0.229 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF5.\nThe space group number is: 87.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.43), 181 cm-1(0.22), 422 cm-1(1.0), 543 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3852", "output": "4.35 5.05 5.05\n79 64 64\nBi 0.000 0.000 0.000\nF 0.702 0.196 0.399\nF 0.500 0.000 -0.000\nF 0.298 0.804 0.601\nF 0.899 0.399 0.804\nF 0.101 0.601 0.196"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBr2O.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.06), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12017", "output": "3.93 7.07 7.25\n104 105 89\nNb 0.012 0.715 0.999\nNb 0.013 0.285 0.001\nBr 0.917 0.931 0.734\nBr 0.888 0.415 0.686\nBr 0.202 0.585 0.314\nBr 0.183 0.069 0.266\nO 0.537 0.721 0.998\nO 0.540 0.279 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1285", "output": "3.84 3.84 4.40\n115 115 90\nBa 0.000 0.000 0.000\nO 0.391 0.391 0.782\nO 0.609 0.609 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSnO3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.71), 402 cm-1(1.0), 482 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30378", "output": "5.43 7.49 5.43\n111 59 111\nHf 0.333 1.000 0.333\nHf 0.667 0.000 0.667\nSn 0.108 0.325 0.108\nSn 0.892 0.675 0.892\nO 0.055 0.162 0.401\nO 0.402 0.162 0.706\nO 0.294 0.838 0.945\nO 0.706 0.162 0.055\nO 0.598 0.838 0.294\nO 0.945 0.838 0.599"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbMgBO3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.07), 352 cm-1(0.54), 714 cm-1(0.07), 1296 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35195", "output": "6.96 6.96 6.96\n90 90 90\nRb 0.608 0.392 0.892\nRb 0.108 0.108 0.108\nRb 0.892 0.608 0.392\nRb 0.392 0.892 0.608\nMg 0.109 0.609 0.891\nMg 0.609 0.891 0.109\nMg 0.891 0.109 0.609\nMg 0.391 0.391 0.391\nB 0.851 0.851 0.851\nB 0.649 0.149 0.351\nB 0.149 0.351 0.649\nB 0.351 0.649 0.149\nO 0.281 0.499 0.655\nO 0.001 0.345 0.781\nO 0.219 0.501 0.155\nO 0.845 0.719 0.999\nO 0.501 0.155 0.219\nO 0.719 0.999 0.845\nO 0.345 0.781 0.001\nO 0.999 0.845 0.719\nO 0.781 0.001 0.345\nO 0.155 0.219 0.501\nO 0.499 0.655 0.281\nO 0.655 0.281 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KV3Se2O12.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.1), 251 cm-1(0.09), 412 cm-1(0.16), 472 cm-1(0.09), 603 cm-1(0.68), 734 cm-1(1.0), 774 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60695", "output": "7.13 7.13 11.35\n90 90 120\nK 0.333 0.667 0.947\nK 0.667 0.333 0.447\nV 0.789 0.123 0.784\nV 0.666 0.789 0.284\nV 0.123 0.334 0.284\nV 0.877 0.666 0.784\nV 0.334 0.211 0.784\nV 0.211 0.877 0.284\nSe 0.000 0.000 0.056\nSe 0.000 0.000 0.556\nSe 0.333 0.667 0.517\nSe 0.667 0.333 0.017\nO 0.747 0.874 0.817\nO 0.920 0.459 0.758\nO 0.080 0.541 0.258\nO 0.459 0.539 0.258\nO 0.539 0.080 0.758\nO 0.253 0.126 0.317\nO 0.128 0.253 0.817\nO 0.126 0.872 0.817\nO 0.874 0.128 0.317\nO 0.872 0.747 0.317\nO 0.120 0.866 0.123\nO 0.199 0.784 0.450\nO 0.866 0.746 0.623\nO 0.134 0.254 0.123\nO 0.746 0.880 0.123\nO 0.880 0.134 0.623\nO 0.541 0.461 0.758\nO 0.415 0.199 0.950\nO 0.784 0.585 0.950\nO 0.216 0.415 0.450\nO 0.585 0.801 0.450\nO 0.801 0.216 0.950\nO 0.254 0.120 0.623\nO 0.461 0.920 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnBrCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.67), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30494", "output": "6.00 6.00 5.64\n90 90 90\nSn 0.750 0.750 0.882\nSn 0.250 0.250 0.118\nBr 0.250 0.750 0.000\nBr 0.750 0.250 0.000\nCl 0.250 0.250 0.562\nCl 0.750 0.750 0.438"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiH3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.29), 1266 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8606", "output": "4.65 4.65 4.65\n90 90 90\nSr 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nH 0.000 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiCl2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.12), 121 cm-1(0.42), 201 cm-1(0.17), 291 cm-1(0.92), 352 cm-1(0.91), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24699", "output": "4.10 7.12 7.49\n90 105 90\nRb 0.370 0.250 0.740\nRb 0.630 0.750 0.260\nLi 0.896 0.750 0.792\nLi 0.104 0.250 0.208\nCl 0.000 0.000 0.000\nCl 0.000 0.500 0.000\nCl 0.690 0.250 0.381\nCl 0.310 0.750 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.24), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29160", "output": "3.29 3.29 34.45\n89 90 119\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.660\nW 0.333 0.667 0.467\nW 0.667 0.333 0.281\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.326\nS 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-34537", "output": "3.84 3.84 25.16\n90 90 120\nZn 0.667 0.333 0.125\nZn 0.000 0.000 0.000\nZn 0.333 0.667 0.625\nZn 0.333 0.667 0.875\nZn 0.000 0.000 0.750\nZn 0.667 0.333 0.375\nZn 0.000 0.000 0.500\nZn 0.333 0.667 0.250\nS 0.333 0.667 0.344\nS 0.333 0.667 0.969\nS 0.667 0.333 0.219\nS 0.000 0.000 0.593\nS 0.000 0.000 0.094\nS 0.000 0.000 0.844\nS 0.667 0.333 0.469\nS 0.333 0.667 0.719"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PtS2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.17), 191 cm-1(0.11), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2685", "output": "3.68 6.39 6.39\n69 73 73\nRb 0.808 0.692 0.692\nRb 0.192 0.308 0.308\nPt 0.000 0.000 0.000\nS 0.500 0.788 0.212\nS 0.500 0.212 0.788"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBO2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.19), 492 cm-1(0.37), 663 cm-1(0.12), 744 cm-1(0.13), 824 cm-1(1.0), 935 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12790", "output": "4.18 4.18 4.43\n118 118 90\nLi 0.500 0.500 -0.000\nLi 0.750 0.250 0.500\nB 0.000 0.000 0.000\nB 0.250 0.750 0.500\nO 0.965 0.875 0.250\nO 0.625 0.035 0.750\nO 0.125 0.715 0.750\nO 0.285 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiPF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.57), 533 cm-1(0.1), 754 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22385", "output": "5.08 5.08 5.08\n56 56 56\nLi 0.500 0.500 0.500\nP 0.000 0.000 0.000\nF 0.333 0.781 0.108\nF 0.108 0.333 0.781\nF 0.781 0.108 0.333\nF 0.892 0.667 0.219\nF 0.219 0.892 0.667\nF 0.667 0.219 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoTeO4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 181 cm-1(0.17), 322 cm-1(1.0), 352 cm-1(0.22), 402 cm-1(0.19), 503 cm-1(0.43), 593 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12174", "output": "4.76 9.51 8.99\n19 34 38\nCo 0.500 0.500 0.500\nTe 0.500 -0.000 0.500\nO 0.203 -0.000 0.250\nO 0.286 0.500 0.228\nO 0.797 0.000 0.750\nO 0.714 0.500 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2Se3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 181 cm-1(1.0), 201 cm-1(0.95), 261 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12181", "output": "4.27 10.01 12.30\n90 90 90\nAs 0.100 0.805 0.737\nAs 0.400 0.305 0.763\nAs 0.900 0.195 0.263\nAs 0.600 0.695 0.237\nAs 0.610 0.674 0.512\nAs 0.890 0.174 0.988\nAs 0.390 0.326 0.488\nAs 0.110 0.826 0.012\nSe 0.056 0.203 0.620\nSe 0.444 0.703 0.880\nSe 0.475 0.912 0.155\nSe 0.025 0.412 0.345\nSe 0.525 0.088 0.845\nSe 0.028 0.384 0.901\nSe 0.972 0.616 0.099\nSe 0.528 0.116 0.401\nSe 0.556 0.297 0.120\nSe 0.472 0.884 0.599\nSe 0.975 0.588 0.655\nSe 0.944 0.797 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 372 cm-1(0.93), 442 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46076", "output": "7.06 7.06 7.06\n33 33 33\nPr 0.242 0.242 0.242\nPr 0.758 0.758 0.758\nO 0.122 0.122 0.122\nO 0.878 0.878 0.878\nF 0.370 0.370 0.370\nF 0.630 0.630 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 513 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4122", "output": "3.52 3.52 12.43\n90 90 120\nY 0.000 0.000 0.000\nY 0.000 0.000 0.500\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nO 0.333 0.667 0.084\nO 0.667 0.333 0.584\nO 0.667 0.333 0.916\nO 0.333 0.667 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.09), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30423", "output": "2.82 2.82 9.18\n89 107 119\nCo 0.037 0.995 0.994\nCo 0.037 -0.004 0.494\nO 0.226 0.590 0.886\nO 0.515 0.734 0.602\nO 0.848 0.400 0.102\nO 0.560 0.257 0.386"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29542", "output": "4.59 4.59 28.18\n90 90 120\nPb 0.333 0.667 0.750\nPb 0.333 0.667 -0.000\nPb 0.667 0.333 0.250\nPb 0.667 0.333 0.500\nI 0.333 0.667 0.183\nI 0.000 0.000 0.817\nI 0.000 0.000 0.067\nI 0.667 0.333 0.933\nI 0.667 0.333 0.683\nI 0.000 0.000 0.317\nI 0.333 0.667 0.433\nI 0.000 0.000 0.567"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.43), 201 cm-1(0.89), 231 cm-1(1.0), 302 cm-1(0.38), 322 cm-1(0.55), 362 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21683", "output": "4.38 6.47 6.92\n90 90 90\nTb 0.935 0.631 0.750\nTb 0.435 0.869 0.250\nTb 0.565 0.131 0.750\nTb 0.065 0.369 0.250\nF 0.384 0.166 0.437\nF 0.884 0.334 0.563\nF 0.116 0.666 0.063\nF 0.616 0.834 0.937\nF 0.583 0.521 0.250\nF 0.083 0.979 0.750\nF 0.917 0.021 0.250\nF 0.417 0.479 0.750\nF 0.384 0.166 0.063\nF 0.884 0.334 0.937\nF 0.116 0.666 0.437\nF 0.616 0.834 0.563"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 171 cm-1(1.0), 291 cm-1(0.19), 372 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29107", "output": "3.48 3.48 38.87\n90 90 120\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.610\nMo 0.333 0.667 0.094\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.658\nW 0.333 0.667 0.470\nS 0.333 0.667 0.320\nS 0.333 0.667 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnO2.\nThe space group number is: 164.\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-5308", "output": "2.88 2.88 4.45\n90 90 120\nMn 0.000 0.000 1.000\nO 0.333 0.667 0.214\nO 0.667 0.333 0.786"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 211 cm-1(1.0), 442 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49763", "output": "5.95 6.05 5.95\n119 60 119\nTm 0.222 0.667 0.222\nTm 0.722 0.167 0.722\nBi 0.005 0.016 0.005\nBi 0.505 0.516 0.505\nO 0.075 0.350 0.416\nO 0.575 0.850 0.360\nO 0.360 0.850 0.916\nO 0.416 0.350 0.860\nO 0.860 0.350 0.075\nO 0.916 0.850 0.575"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbSe.\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-1115", "output": "4.38 4.38 4.38\n60 60 60\nPb 0.000 0.000 0.000\nSe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuH4O2F2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.13), 261 cm-1(0.31), 412 cm-1(0.64), 513 cm-1(1.0), 1578 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8598", "output": "3.33 5.34 5.34\n87 115 115\nCu 0.000 0.000 0.000\nH 0.992 0.230 0.554\nH 0.992 0.554 0.230\nH 0.008 0.770 0.446\nH 0.008 0.446 0.770\nO 0.000 0.739 0.261\nO -0.000 0.261 0.739\nF 0.052 0.763 0.763\nF 0.948 0.237 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53030", "output": "3.83 3.83 7.67\n90 90 90\nW 0.000 0.000 0.000\nW 0.000 0.000 0.500\nO 0.000 0.000 0.250\nO 0.000 0.000 0.750\nO 0.000 0.500 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeBr2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0), 503 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13950", "output": "5.55 5.47 6.49\n114 115 90\nBe 0.250 -0.000 0.000\nBe 0.750 -0.000 0.000\nBr 0.116 0.335 0.232\nBr 0.884 0.665 0.768\nBr 0.384 0.103 0.768\nBr 0.616 0.897 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O3F5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.4), 191 cm-1(1.0), 271 cm-1(0.29), 392 cm-1(0.35), 462 cm-1(0.26), 543 cm-1(0.65), 653 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42396", "output": "5.63 5.63 5.63\n70 104 65\nV 0.232 0.255 0.513\nV 0.768 0.720 0.513\nV 0.500 0.527 0.973\nV 0.000 0.990 0.010\nO 0.500 0.820 0.680\nO -0.000 0.287 0.713\nO -0.000 0.697 0.303\nF 0.055 0.746 0.802\nF 0.548 0.253 0.802\nF 0.500 0.207 0.293\nF 0.452 0.746 0.199\nF 0.945 0.253 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBr.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8559", "output": "3.99 3.99 3.99\n90 90 90\nTl 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: K2NaVOF5.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.32), 231 cm-1(0.5), 322 cm-1(0.1), 382 cm-1(0.15), 503 cm-1(1.0), 925 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52768", "output": "5.86 5.89 5.86\n59 60 59\nK 0.255 0.245 0.255\nK 0.755 0.745 0.755\nNa 0.504 0.496 0.504\nV 0.019 0.981 0.019\nO 0.221 0.779 0.221\nF 0.226 0.239 0.761\nF 0.761 0.239 0.226\nF 0.226 0.774 0.761\nF 0.761 0.774 0.226\nF 0.772 0.228 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWS4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 452 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28668", "output": "3.19 3.19 25.01\n90 90 119\nMo 0.333 0.666 0.000\nMo 0.667 0.334 0.751\nW 0.333 0.667 0.501\nW 0.667 0.333 0.250\nS 0.333 0.667 0.313\nS 0.334 0.667 0.814\nS 0.666 0.333 -0.062\nS 0.667 0.333 0.438\nS 0.667 0.333 0.063\nS 0.667 0.334 0.564\nS 0.333 0.666 0.187\nS 0.333 0.667 0.688"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBr.\nThe space group number is: 63.\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-1924", "output": "4.52 4.67 6.62\n90 109 90\nIn 0.608 0.250 0.216\nIn 0.392 0.750 0.784\nBr 0.853 0.250 0.705\nBr 0.147 0.750 0.295"}, {"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-62975", "output": "2.51 2.51 6.58\n90 90 119\nB -0.000 0.000 0.500\nB 0.333 0.667 0.000\nN -0.000 0.000 0.000\nN 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 152.\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-34289", "output": "5.50 5.50 5.98\n90 90 119\nTi 0.000 0.545 0.167\nTi 0.545 0.000 0.833\nTi 0.455 0.455 0.500\nO 0.124 0.413 0.394\nO 0.413 0.124 0.606\nO 0.289 0.876 0.061\nO 0.876 0.289 0.939\nO 0.587 0.711 0.727\nO 0.711 0.587 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 156.\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-22643", "output": "3.10 3.10 12.69\n90 90 120\nSi 0.667 0.333 0.400\nSi 0.667 0.333 0.800\nSi 0.000 0.000 0.000\nSi 0.333 0.667 0.200\nSi 0.000 0.000 0.600\nC 0.667 0.333 0.951\nC 0.333 0.667 0.350\nC 0.000 0.000 0.150\nC 0.667 0.333 0.550\nC 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PdS2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.36), 221 cm-1(0.3), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10662", "output": "3.58 5.47 10.85\n90 90 109\nNa 0.432 0.865 0.876\nNa 0.568 0.135 0.376\nNa 0.827 0.654 0.588\nNa 0.173 0.346 0.088\nPd 0.135 0.269 0.751\nPd 0.865 0.731 0.251\nS 0.546 0.093 0.633\nS 0.454 0.907 0.133\nS 0.721 0.442 0.872\nS 0.279 0.558 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbAgO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7756", "output": "4.02 4.02 4.02\n90 90 90\nNb 0.000 0.000 0.000\nAg 0.500 0.500 0.500\nO 0.500 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.25), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29163", "output": "3.29 3.29 35.03\n90 90 120\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.472\nW 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.234\nS 0.333 0.667 0.699\nS 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.86), 281 cm-1(1.0), 402 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28966", "output": "3.29 3.29 35.05\n90 90 120\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.097\nW 0.333 0.667 0.469\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.328\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: NbCl4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 231 cm-1(0.61), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13817", "output": "6.86 6.80 7.03\n72 60 59\nNb 0.220 0.000 -0.000\nNb 0.780 -0.000 0.000\nCl 0.691 0.776 0.841\nCl 0.309 0.224 0.159\nCl 0.781 0.257 0.181\nCl 0.219 0.743 0.819\nCl 0.724 0.753 0.311\nCl 0.787 0.247 0.689\nCl 0.276 0.247 0.689\nCl 0.213 0.753 0.311"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 302 cm-1(0.99), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41120", "output": "4.06 4.06 4.44\n90 90 90\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nO 0.373 0.373 0.000\nO 0.627 0.627 0.000\nO 0.873 0.127 0.500\nO 0.127 0.873 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3N.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 402 cm-1(0.58), 432 cm-1(0.2), 573 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7999", "output": "3.52 3.52 6.25\n90 90 119\nLi 0.000 0.000 0.750\nLi 0.000 0.000 0.250\nLi 0.333 0.667 0.423\nLi 0.667 0.333 0.923\nLi 0.667 0.333 0.577\nLi 0.333 0.667 0.077\nN 0.333 0.667 0.750\nN 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMnF4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.22), 241 cm-1(0.23), 322 cm-1(0.63), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9534", "output": "5.05 5.05 6.57\n112 112 89\nMg 0.283 0.280 0.566\nMg 0.717 0.713 0.433\nMn 0.031 0.527 0.062\nMn 0.469 -0.035 -0.062\nF 0.767 0.352 0.174\nF 0.580 0.018 0.654\nF 0.073 0.629 0.654\nF 0.181 0.229 0.826\nF 0.406 0.815 0.174\nF 0.367 0.416 0.345\nF 0.979 0.923 0.345\nF 0.644 0.590 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZnSb.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 121 cm-1(0.29), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7640", "output": "4.56 4.56 5.29\n90 90 120\nK 0.000 0.000 0.000\nZn 0.333 0.667 0.500\nSb 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYS2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.9), 191 cm-1(0.34), 221 cm-1(0.4), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8774", "output": "7.68 10.22 6.74\n29 55 41\nLi 0.500 0.000 1.000\nLi 0.250 0.500 0.000\nY 0.000 -0.000 1.000\nY 0.750 0.500 0.000\nS 0.246 0.000 0.508\nS 0.996 0.500 0.508\nS 0.754 0.000 0.492\nS 0.504 0.500 0.492"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 1548 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48", "output": "2.46 2.46 6.70\n90 90 119\nC 0.000 0.000 0.250\nC 0.000 0.000 0.750\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaTe.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4666", "output": "4.12 4.12 17.00\n90 90 119\nGa 0.333 0.667 0.178\nGa 0.667 0.333 0.678\nGa 0.667 0.333 0.822\nGa 0.333 0.667 0.322\nTe 0.333 0.667 0.897\nTe 0.667 0.333 0.397\nTe 0.667 0.333 0.103\nTe 0.333 0.667 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.32), 482 cm-1(0.16), 884 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79759", "output": "2.53 2.53 5.75\n77 77 60\nCu 0.000 0.000 0.000\nB 0.500 0.500 0.500\nO 0.114 0.114 0.657\nO 0.886 0.886 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSe2.\nThe space group number is: 164.\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-589", "output": "3.51 3.51 6.33\n90 90 120\nTa 0.000 0.000 0.000\nSe 0.667 0.333 0.739\nSe 0.333 0.667 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.38), 281 cm-1(1.0), 352 cm-1(0.55), 392 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28637", "output": "3.26 3.26 34.27\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.657\nW 0.667 0.333 0.282\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBr.\nThe space group number is: 221.\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-8591", "output": "4.09 4.09 4.09\n90 90 90\nRb 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: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.46), 231 cm-1(1.0), 261 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28959", "output": "3.40 3.40 35.14\n89 89 120\nTe 0.333 0.666 0.729\nTe 0.667 0.333 0.414\nTe 0.666 0.333 0.520\nTe 0.334 0.668 0.621\nMo 0.333 0.666 0.467\nMo 0.667 0.333 0.270\nW 0.333 0.667 0.091\nW 0.667 0.334 0.675\nSe 0.333 0.666 0.317\nSe 0.333 0.667 0.224\nS 0.667 0.334 0.048\nS 0.666 0.333 0.133"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NClOF4.\nThe space group number is: 108.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.26), 141 cm-1(0.69), 281 cm-1(0.26), 392 cm-1(0.21), 432 cm-1(0.43), 513 cm-1(0.9), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25889", "output": "6.06 6.06 6.88\n116 116 90\nN 0.329 0.329 0.659\nN 0.829 0.829 0.659\nCl 0.001 0.501 0.002\nCl 0.501 0.001 0.002\nO 0.727 0.727 0.454\nO 0.227 0.227 0.454\nF 0.762 0.970 0.232\nF 0.035 0.535 0.751\nF 0.470 0.262 0.232\nF 0.216 0.035 0.751\nF 0.970 0.470 0.232\nF 0.535 0.716 0.751\nF 0.262 0.762 0.232\nF 0.716 0.216 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 221 cm-1(0.43), 251 cm-1(0.29), 332 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80721", "output": "3.97 3.97 7.32\n74 74 60\nY 0.000 0.000 0.999\nAg 0.851 0.851 0.446\nS 0.734 0.734 0.797\nS 0.255 0.255 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCuO2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.18), 201 cm-1(0.45), 231 cm-1(0.29), 342 cm-1(0.36), 372 cm-1(0.52), 422 cm-1(1.0), 462 cm-1(0.67), 503 cm-1(0.54), 533 cm-1(0.62), 563 cm-1(0.77), 613 cm-1(0.69), 643 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58032", "output": "3.13 8.02 8.09\n105 100 92\nMg 0.628 0.753 0.141\nMg 0.534 0.226 0.863\nMg 0.965 0.828 0.780\nMg 0.073 0.092 0.181\nCu 0.368 0.425 0.252\nCu 0.197 0.823 0.478\nCu 0.814 0.147 0.517\nCu 0.217 0.478 0.654\nO 0.736 0.346 0.694\nO 0.633 0.236 0.319\nO 0.395 0.706 0.649\nO 0.186 0.643 0.258\nO 0.111 0.246 0.021\nO 0.910 0.956 0.344\nO 0.088 0.847 0.025\nO 0.116 0.025 0.684"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2SiO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.43), 452 cm-1(1.0), 523 cm-1(0.93), 704 cm-1(0.48), 864 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8153", "output": "3.49 3.49 5.90\n107 107 90\nMg 0.650 0.650 0.301\nMg 0.350 0.350 0.699\nSi 0.000 0.000 0.000\nO 0.833 0.833 0.665\nO 0.167 0.167 0.335\nO -0.000 0.500 -0.000\nO 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22638", "output": "13.97 13.97 13.97\n17 17 17\nCd 0.000 0.000 0.000\nCd 0.500 0.500 0.500\nI 0.209 0.209 0.209\nI 0.625 0.625 0.625\nI 0.791 0.791 0.791\nI 0.375 0.375 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W2SeS3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 342 cm-1(0.44), 412 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28827", "output": "3.23 3.23 30.62\n89 90 119\nW 0.332 0.664 0.068\nW 0.334 0.669 0.476\nW 0.668 0.336 0.271\nW 0.665 0.331 0.687\nSe 0.331 0.662 0.743\nSe 0.333 0.667 0.631\nS 0.334 0.667 0.322\nS 0.666 0.333 0.017\nS 0.669 0.338 0.425\nS 0.664 0.329 0.119\nS 0.666 0.333 0.527\nS 0.336 0.672 0.220"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgAuO2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.06), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36772", "output": "5.54 3.90 5.68\n90 105 90\nAg -0.000 0.500 0.500\nAg 0.500 0.000 0.500\nAu 0.500 0.500 0.000\nAu 0.000 0.000 0.000\nO 0.217 0.793 0.800\nO 0.283 0.293 0.200\nO 0.783 0.207 0.200\nO 0.717 0.707 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ZnBr4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 211 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12540", "output": "7.25 7.44 8.89\n90 108 90\nK 0.233 0.774 0.431\nK 0.767 0.274 0.569\nK 0.282 0.771 0.948\nK 0.718 0.271 0.052\nZn 0.720 0.739 0.798\nZn 0.280 0.239 0.202\nBr 0.904 0.709 0.077\nBr 0.096 0.209 0.923\nBr 0.917 0.716 0.624\nBr 0.083 0.216 0.376\nBr 0.520 0.007 0.745\nBr 0.480 0.507 0.255\nBr 0.475 0.500 0.732\nBr 0.525 1.000 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbVCu2S4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 80 cm-1(0.25), 191 cm-1(0.39), 442 cm-1(1.0), 472 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11415", "output": "5.42 7.37 9.48\n90 106 90\nRb 0.538 0.750 0.364\nRb 0.174 0.250 0.636\nV 0.494 0.750 0.782\nV 0.712 0.250 0.218\nCu 0.623 0.500 0.000\nCu 0.209 0.250 0.214\nCu 0.995 0.750 0.786\nCu 0.623 0.000 0.000\nS 0.947 0.006 0.218\nS 0.360 0.750 0.985\nS 0.376 0.250 0.015\nS 0.728 0.506 0.782\nS 0.163 0.750 0.589\nS 0.728 0.994 0.782\nS 0.574 0.250 0.411\nS 0.947 0.494 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF2.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.21), 402 cm-1(0.26), 593 cm-1(0.1), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30263", "output": "3.77 5.00 2.82\n73 89 67\nV 0.051 0.993 0.997\nO 0.486 0.993 0.997\nF 0.827 0.297 0.345\nF 0.130 0.690 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2H4Pd.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 784 cm-1(0.06), 1477 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22680", "output": "5.60 5.60 5.60\n117 117 94\nK 0.250 0.750 0.500\nK 0.750 0.250 0.500\nH 0.203 0.203 0.407\nH 0.797 0.797 0.593\nH 0.203 0.797 -0.000\nH 0.797 0.203 -0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Al2Se5.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.57), 271 cm-1(1.0), 442 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8684", "output": "3.90 3.90 16.08\n90 90 120\nMg 0.333 0.667 0.401\nMg 0.667 0.333 0.599\nAl 0.333 0.667 0.831\nAl 0.667 0.333 0.169\nSe 0.667 0.333 0.897\nSe 0.333 0.667 0.103\nSe 0.667 0.333 0.313\nSe 0.333 0.667 0.687\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbCl2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.64), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42095", "output": "6.74 6.74 4.44\n90 90 90\nPb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nCl 0.302 0.302 0.000\nCl 0.698 0.698 0.000\nCl 0.198 0.802 0.500\nCl 0.802 0.198 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTe.\nThe space group number is: 55.\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-8170", "output": "4.87 5.79 11.09\n90 90 90\nRb 0.500 0.671 0.866\nRb 0.500 0.329 0.134\nRb 0.500 0.171 0.634\nRb 0.500 0.829 0.366\nTe 0.000 0.146 0.895\nTe 0.000 0.854 0.105\nTe 0.000 0.646 0.605\nTe 0.000 0.354 0.395"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbScO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 452 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8162", "output": "6.68 6.68 6.68\n28 28 28\nRb 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nO 0.777 0.777 0.777\nO 0.223 0.223 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH8N4Cl2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.46), 171 cm-1(0.66), 261 cm-1(0.1), 362 cm-1(0.29), 613 cm-1(0.59), 653 cm-1(0.39), 945 cm-1(0.08), 1156 cm-1(0.91), 1286 cm-1(0.07), 1578 cm-1(0.45), 1608 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33316", "output": "6.02 6.02 4.27\n77 102 96\nMn 0.000 0.000 0.000\nH 0.012 0.333 0.447\nH 0.667 0.988 0.447\nH 0.988 0.667 0.553\nH 0.333 0.012 0.553\nH 0.260 0.369 0.703\nH 0.631 0.740 0.703\nH 0.740 0.631 0.297\nH 0.369 0.260 0.297\nN 0.146 0.250 0.602\nN 0.750 0.854 0.602\nN 0.854 0.750 0.398\nN 0.250 0.146 0.398\nCl 0.712 0.288 -0.019\nCl 0.288 0.712 0.019"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TiNiO4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.8), 281 cm-1(1.0), 322 cm-1(0.69), 422 cm-1(0.24), 563 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43671", "output": "5.03 2.96 5.10\n90 108 90\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.000\nTi 0.500 0.000 0.500\nNi -0.000 0.500 0.500\nO 0.745 0.000 0.268\nO 0.273 0.500 0.267\nO 0.255 0.000 0.732\nO 0.727 0.500 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPdF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.26), 312 cm-1(0.28), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2679", "output": "5.75 5.75 5.75\n53 53 53\nCa 0.500 0.500 0.500\nPd 0.000 0.000 0.000\nF 0.390 0.059 0.782\nF 0.059 0.782 0.390\nF 0.218 0.610 0.941\nF 0.941 0.218 0.610\nF 0.610 0.941 0.218\nF 0.782 0.390 0.059"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2CdO6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.13), 261 cm-1(0.52), 332 cm-1(0.32), 462 cm-1(1.0), 754 cm-1(0.76), 834 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57241", "output": "3.57 5.07 7.01\n111 90 110\nV 0.183 0.367 0.636\nV 0.817 0.633 0.364\nCd 0.000 0.000 0.000\nO 0.026 0.051 0.695\nO 0.307 0.614 0.438\nO 0.693 0.386 0.562\nO 0.332 0.664 0.871\nO 0.668 0.336 0.129\nO 0.974 0.949 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScF3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.91), 271 cm-1(0.52), 362 cm-1(0.19), 472 cm-1(0.48), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52824", "output": "4.22 4.27 3.84\n106 123 58\nSc -0.011 0.000 -0.022\nF 0.398 0.161 0.452\nF 0.054 0.839 0.452\nF 0.559 0.500 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeCl.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.19), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32341", "output": "4.76 7.15 13.65\n90 90 94\nSe 0.093 0.393 0.141\nSe 0.407 0.607 0.641\nSe 0.907 0.607 0.859\nSe 0.593 0.393 0.359\nSe 0.814 0.204 0.043\nSe 0.686 0.796 0.543\nSe 0.186 0.796 0.957\nSe 0.314 0.204 0.457\nCl 0.873 0.666 0.147\nCl 0.627 0.334 0.647\nCl 0.127 0.334 0.853\nCl 0.373 0.666 0.353\nCl 0.493 0.050 0.148\nCl 0.007 0.950 0.648\nCl 0.507 0.950 0.852\nCl 0.993 0.050 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmH3C3O6.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.08), 231 cm-1(0.25), 764 cm-1(0.08), 1347 cm-1(0.21), 1427 cm-1(0.19), 1568 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51708", "output": "6.10 6.10 6.10\n115 115 115\nTm 0.002 0.002 0.002\nH 0.839 0.355 0.355\nH 0.355 0.355 0.839\nH 0.355 0.839 0.355\nC 0.145 0.607 0.607\nC 0.607 0.607 0.145\nC 0.607 0.145 0.607\nO 0.279 0.889 0.889\nO 0.889 0.889 0.279\nO 0.889 0.279 0.889\nO 0.342 0.593 0.593\nO 0.593 0.593 0.342\nO 0.593 0.342 0.593"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdF4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.36), 231 cm-1(0.21), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3963", "output": "4.28 5.60 5.60\n64 89 89\nK 0.280 0.652 0.652\nK 0.720 0.348 0.348\nPd 0.000 0.000 0.000\nF 0.779 0.868 0.348\nF 0.221 0.652 0.132\nF 0.221 0.132 0.652\nF 0.779 0.348 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlF3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.6), 523 cm-1(0.17), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20310", "output": "5.07 5.07 5.07\n57 57 57\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nF 0.653 0.250 0.847\nF 0.250 0.847 0.653\nF 0.153 0.347 0.750\nF 0.750 0.153 0.347\nF 0.347 0.750 0.153\nF 0.847 0.653 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UO3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.47), 302 cm-1(0.63), 342 cm-1(1.0), 442 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8160", "output": "3.80 3.80 4.15\n90 90 120\nU 0.000 0.000 0.000\nO 0.333 0.667 0.116\nO 0.000 0.000 0.500\nO 0.667 0.333 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3Se4S2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 342 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28519", "output": "3.28 3.28 19.97\n90 90 120\nMo 0.333 0.667 0.027\nMo 0.333 0.667 0.667\nMo 0.667 0.333 0.347\nSe 0.667 0.333 -0.058\nSe 0.667 0.333 0.583\nSe 0.667 0.333 0.111\nSe 0.667 0.333 0.752\nS 0.333 0.667 0.424\nS 0.333 0.667 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTe3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.84), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4261", "output": "4.42 4.42 13.45\n90 99 90\nPr 0.751 0.250 0.662\nPr 0.089 0.750 0.338\nTe 0.491 0.750 0.143\nTe 0.348 0.250 0.857\nTe 0.215 0.750 0.589\nTe 0.625 0.250 0.411\nTe 0.991 0.250 0.143\nTe 0.849 0.750 0.857"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiPt.\nThe space group number is: 216.\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-40816", "output": "4.47 4.47 4.47\n59 60 60\nNa 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaTeI7.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.87), 171 cm-1(0.81), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5683", "output": "7.24 7.21 15.84\n90 102 90\nGa 0.285 0.491 0.807\nGa 0.285 0.509 0.307\nTe 0.005 0.085 0.655\nTe 0.005 0.915 0.155\nI 0.706 0.126 0.187\nI 0.706 0.874 0.687\nI 0.789 0.669 0.036\nI 0.789 0.331 0.536\nI 0.944 0.617 0.310\nI 0.944 0.383 0.810\nI 0.371 0.378 0.664\nI 0.130 0.863 0.537\nI 0.516 0.679 0.432\nI 0.516 0.321 0.932\nI 0.319 0.157 0.329\nI 0.319 0.843 0.829\nI 0.371 0.622 0.164\nI 0.130 0.137 0.037"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSi.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.3), 322 cm-1(1.0), 442 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8178", "output": "4.47 4.47 4.47\n90 90 90\nFe 0.865 0.635 0.365\nFe 0.635 0.365 0.865\nFe 0.365 0.865 0.635\nFe 0.135 0.135 0.135\nSi 0.160 0.340 0.660\nSi 0.340 0.660 0.160\nSi 0.660 0.160 0.340\nSi 0.840 0.840 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.8), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53634", "output": "4.77 7.05 7.05\n90 86 90\nAg 0.447 0.748 0.512\nAg 0.573 0.705 0.916\nAg 0.427 0.205 0.084\nAg 0.553 0.248 0.488\nAg 0.060 0.550 0.111\nAg 0.940 0.050 0.889\nS 0.550 0.518 0.230\nS 0.450 0.018 0.770\nI -0.004 0.978 0.311\nI 0.004 0.478 0.689"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnC2S2N2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 141 cm-1(0.28), 201 cm-1(0.88), 221 cm-1(0.76), 462 cm-1(0.08), 824 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32973", "output": "4.79 5.73 10.32\n100 96 93\nSn 0.818 0.804 0.256\nSn 0.182 0.196 0.744\nC 0.795 0.251 0.003\nC 0.205 0.749 0.997\nC 0.809 0.602 0.627\nC 0.191 0.398 0.373\nS 0.616 0.282 0.127\nS 0.736 0.859 0.593\nS 0.264 0.141 0.407\nS 0.384 0.718 0.873\nN 0.148 0.589 0.349\nN 0.917 0.225 0.908\nN 0.083 0.775 0.092\nN 0.852 0.411 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMn2O6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.11), 271 cm-1(0.24), 312 cm-1(0.66), 342 cm-1(1.0), 382 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30375", "output": "14.33 9.10 9.10\n18 17 17\nTi 0.667 -0.000 -0.000\nMn 0.995 0.004 0.004\nMn 0.338 0.996 0.996\nO 0.230 0.274 0.274\nO 0.581 0.262 0.262\nO 0.103 0.726 0.726\nO 0.924 0.253 0.253\nO 0.409 0.747 0.747\nO 0.753 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3ScF6.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.11), 141 cm-1(0.14), 181 cm-1(0.15), 251 cm-1(0.29), 452 cm-1(1.0), 482 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20972", "output": "5.58 5.84 9.76\n90 123 90\nNa 0.723 0.560 0.742\nNa 0.277 0.060 0.758\nNa 0.277 0.440 0.258\nNa 0.723 0.940 0.242\nNa 0.500 0.500 0.000\nNa 0.500 0.000 0.500\nSc 0.000 0.500 0.500\nSc 0.000 0.000 0.000\nF 0.897 0.566 0.268\nF 0.103 0.066 0.232\nF 0.354 0.179 0.056\nF 0.646 0.679 0.444\nF 0.646 0.821 0.944\nF 0.249 0.712 0.079\nF 0.751 0.288 0.921\nF 0.249 0.788 0.579\nF 0.897 0.934 0.768\nF 0.751 0.212 0.421\nF 0.354 0.321 0.556\nF 0.103 0.434 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29613", "output": "4.16 4.16 21.71\n90 90 120\nCu 0.000 0.000 0.782\nCu 0.333 0.667 0.051\nCu 0.000 0.000 0.449\nCu 0.000 0.000 0.115\nCu 0.667 0.333 0.718\nCu 0.333 0.667 0.385\nI 0.000 0.000 0.328\nI 0.000 0.000 0.661\nI 0.333 0.667 0.172\nI 0.333 0.667 0.506\nI 0.667 0.333 0.839\nI 0.000 0.000 0.994"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBCl2.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 191 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51260", "output": "5.04 5.04 5.04\n60 60 60\nTl 0.250 0.250 0.250\nB 0.500 0.500 0.500\nCl 0.000 0.000 0.000\nCl 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2HgTe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.22), 251 cm-1(0.76), 271 cm-1(0.87), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2673", "output": "6.22 6.22 7.41\n114 114 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 -0.000\nHg 0.000 0.000 0.000\nTe 0.861 0.887 0.279\nTe 0.418 0.392 0.279\nTe 0.113 0.582 0.721\nTe 0.608 0.139 0.721"}, {"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-28876", "output": "3.29 3.29 34.50\n90 90 119\nW 0.333 0.667 0.095\nW 0.333 0.667 0.467\nW 0.667 0.333 0.281\nW 0.667 0.333 0.660\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.610\nS 0.333 0.667 0.326\nS 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2MgSiO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.12), 392 cm-1(0.15), 563 cm-1(0.18), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9790", "output": "5.29 5.54 8.78\n90 126 90\nNa 0.738 0.330 0.250\nNa 0.486 0.183 0.494\nNa 0.738 0.670 0.750\nNa 0.486 0.817 0.994\nMg 0.001 0.185 0.000\nMg 0.001 0.815 0.500\nSi 0.253 0.314 0.748\nSi 0.253 0.686 0.248\nO 0.304 0.790 0.441\nO 0.304 0.210 0.941\nO 0.980 0.844 0.056\nO 0.980 0.156 0.556\nO 0.590 0.289 0.777\nO 0.148 0.602 0.718\nO 0.148 0.398 0.218\nO 0.590 0.711 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 281 cm-1(0.98), 633 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1468", "output": "5.41 5.41 5.41\n39 39 39\nCa 0.000 0.000 0.000\nC 0.500 0.500 0.500\nN 0.417 0.417 0.417\nN 0.583 0.583 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe4.\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-29180", "output": "3.44 3.44 37.40\n89 90 120\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.522\nTe 0.333 0.667 0.229\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.473\nMo 0.667 0.333 0.278\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.139\nSe 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2BiAu.\nThe space group number is: 225.\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-40858", "output": "5.90 5.90 5.90\n60 60 60\nBa 0.500 0.500 0.500\nBa 0.000 0.000 0.000\nBi 0.750 0.750 0.750\nAu 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRbO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 291 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50168", "output": "4.61 4.61 6.71\n90 90 90\nK 0.000 0.500 0.393\nK 0.500 0.000 0.607\nRb 0.000 0.000 0.000\nRb 0.500 0.500 0.000\nO 0.000 0.500 0.760\nO 0.500 0.000 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3AsO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.88), 442 cm-1(1.0), 472 cm-1(0.55), 754 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10493", "output": "4.98 5.40 6.28\n90 90 90\nLi 0.005 0.167 0.500\nLi 0.505 0.833 0.000\nLi 0.005 0.668 0.248\nLi 0.505 0.332 0.252\nLi 0.505 0.332 0.748\nLi 0.005 0.668 0.752\nAs 0.498 0.830 0.500\nAs 0.998 0.170 0.000\nO 0.651 0.175 0.000\nO 0.151 0.825 0.500\nO 0.111 0.321 0.225\nO 0.611 0.679 0.275\nO 0.611 0.679 0.725\nO 0.111 0.321 0.775\nO 0.109 0.867 0.000\nO 0.609 0.133 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPrO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 302 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1486", "output": "6.59 6.59 6.59\n32 32 32\nK 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nO 0.768 0.768 0.768\nO 0.232 0.232 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNiBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8714", "output": "4.59 4.59 4.59\n60 60 60\nY 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSb2O4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.18), 201 cm-1(0.43), 281 cm-1(0.35), 462 cm-1(0.26), 533 cm-1(1.0), 623 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9671", "output": "6.75 6.75 6.75\n113 113 101\nCa 0.125 0.875 0.750\nCa 0.875 0.125 0.250\nSb 0.509 0.001 0.451\nSb 0.442 0.491 0.491\nSb -0.001 0.450 0.009\nSb 0.550 0.558 0.049\nO 0.703 0.321 0.009\nO 0.312 0.193 0.491\nO 0.807 0.297 0.618\nO 0.058 0.175 0.003\nO 0.171 0.554 0.497\nO 0.825 0.829 0.383\nO 0.679 0.688 -0.118\nO 0.445 0.942 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.13), 171 cm-1(0.08), 302 cm-1(1.0), 503 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50804", "output": "4.66 5.62 4.66\n65 90 114\nLi 0.250 0.500 0.250\nLi 0.500 0.000 0.500\nAg 0.000 0.000 0.000\nAg 0.750 0.500 0.750\nF 0.043 0.086 0.457\nF 0.293 0.586 0.707\nF 0.457 0.914 0.043\nF 0.707 0.414 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KH3F4.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 151 cm-1(0.18), 201 cm-1(0.13), 392 cm-1(0.34), 834 cm-1(0.12), 915 cm-1(0.35), 965 cm-1(1.0), 1015 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25515", "output": "5.77 5.77 5.77\n80 80 80\nK 0.500 0.500 0.500\nK 0.000 0.000 0.000\nH 0.940 0.750 0.560\nH 0.750 0.560 0.940\nH 0.250 0.440 0.060\nH 0.440 0.060 0.250\nH 0.560 0.940 0.750\nH 0.060 0.250 0.440\nF 0.250 0.575 0.925\nF 0.425 0.075 0.750\nF 0.750 0.425 0.075\nF 0.075 0.750 0.425\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250\nF 0.925 0.250 0.575\nF 0.575 0.925 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnSb2WO12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.46), 251 cm-1(0.7), 372 cm-1(0.3), 402 cm-1(0.28), 432 cm-1(0.47), 462 cm-1(0.32), 492 cm-1(0.3), 533 cm-1(0.37), 603 cm-1(1.0), 653 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48198", "output": "5.07 5.40 7.41\n94 90 90\nLi 0.997 0.444 0.300\nLi 0.500 0.911 0.772\nLi 0.002 0.565 0.708\nLi 0.499 0.897 0.309\nMn 0.501 0.492 0.499\nSb 0.003 0.006 0.506\nSb 0.500 0.486 -0.001\nW -0.001 -0.002 0.007\nO 0.683 0.167 0.929\nO 0.817 0.329 0.555\nO 0.167 0.314 0.067\nO 0.630 0.517 0.252\nO 0.373 0.517 0.747\nO 0.133 -0.002 0.760\nO 0.200 0.692 0.436\nO 0.311 0.821 0.062\nO 0.866 0.005 0.245\nO 0.315 0.198 0.427\nO 0.817 0.690 0.932\nO 0.686 0.810 0.560"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2SnHgSe4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.31), 141 cm-1(1.0), 201 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10718", "output": "7.15 7.49 8.54\n90 90 90\nAg 0.497 0.821 0.745\nAg 0.997 0.179 0.245\nAg 0.997 0.179 0.755\nAg 0.497 0.821 0.255\nSn 0.478 0.333 0.500\nSn 0.978 0.667 0.000\nHg 0.971 0.649 0.500\nHg 0.471 0.351 0.000\nSe 0.355 0.657 0.500\nSe 0.855 0.343 0.000\nSe 0.841 0.314 0.500\nSe 0.341 0.686 0.000\nSe 0.863 0.843 0.756\nSe 0.863 0.843 0.244\nSe 0.363 0.157 0.256\nSe 0.363 0.157 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2SeS3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.97), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28753", "output": "3.22 3.22 34.02\n90 90 120\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.279\nMo 0.667 0.333 0.658\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.519\nS 0.333 0.667 0.325\nS 0.333 0.667 0.704\nS 0.667 0.333 0.051\nS 0.667 0.333 0.142\nS 0.333 0.667 0.234\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeAlB.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15348", "output": "3.51 3.51 3.51\n60 60 60\nBe 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nB 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PNF2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(0.17), 573 cm-1(0.09), 804 cm-1(0.17), 844 cm-1(0.26), 1276 cm-1(1.0), 1347 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22616", "output": "5.01 4.94 4.94\n116 90 90\nP 0.505 0.856 0.856\nP 0.005 0.144 0.144\nN 0.198 0.909 0.909\nN 0.698 0.091 0.091\nF 0.068 0.473 0.191\nF 0.568 0.527 0.809\nF 0.068 0.191 0.473\nF 0.568 0.809 0.527"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtCl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 322 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3684", "output": "6.87 6.87 6.87\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nPt 0.000 0.000 0.000\nCl 0.242 0.758 0.758\nCl 0.242 0.758 0.242\nCl 0.758 0.242 0.758\nCl 0.758 0.242 0.242\nCl 0.758 0.758 0.242\nCl 0.242 0.242 0.758"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.47), 271 cm-1(0.12), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8294", "output": "3.71 5.38 5.38\n48 69 69\nTa 0.000 0.000 0.000\nF 0.500 0.767 0.233\nF 0.500 0.233 0.767\nF 0.793 0.207 0.207\nF 0.207 0.793 0.793\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlBrO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.12), 141 cm-1(0.06), 302 cm-1(0.08), 372 cm-1(0.09), 693 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8691", "output": "4.46 4.46 4.46\n87 87 87\nTl 0.014 0.014 0.014\nBr 0.500 0.500 0.500\nO 0.123 0.558 0.558\nO 0.558 0.558 0.123\nO 0.558 0.123 0.558"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbO2F.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.27), 241 cm-1(0.21), 302 cm-1(0.08), 372 cm-1(0.32), 422 cm-1(0.11), 744 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22697", "output": "5.18 5.31 5.18\n116 56 116\nSb 0.000 0.000 0.000\nSb 0.500 0.500 0.500\nO 0.243 0.746 0.896\nO 0.604 0.754 0.257\nO 0.396 0.246 0.743\nO 0.757 0.254 0.104\nF 0.103 0.250 0.397\nF 0.897 0.750 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8TiMn3O12.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.18), 302 cm-1(0.36), 352 cm-1(1.0), 392 cm-1(0.33), 462 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45803", "output": "4.89 4.90 8.36\n89 90 89\nLi 0.001 0.500 0.923\nLi 0.001 0.500 0.232\nLi 0.001 1.000 0.561\nLi 0.001 1.000 0.253\nLi 0.501 0.500 0.757\nLi 0.501 -0.000 0.727\nLi 0.501 1.000 0.417\nLi 0.501 0.500 0.070\nTi 0.001 1.000 0.901\nMn 0.501 0.500 0.403\nMn 0.501 1.000 0.086\nMn 0.001 0.500 0.580\nO 0.825 0.284 0.418\nO 0.142 0.744 0.740\nO 0.176 0.715 0.418\nO 0.181 0.780 0.072\nO 0.327 0.283 0.567\nO 0.332 0.221 0.921\nO 0.350 0.248 0.245\nO 0.652 0.751 0.245\nO 0.669 0.778 0.921\nO 0.675 0.717 0.567\nO 0.821 0.219 0.072\nO 0.860 0.256 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 523 cm-1(0.19), 764 cm-1(1.0), 784 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53552", "output": "5.17 5.57 5.17\n62 60 62\nK 0.500 0.500 0.500\nP 0.000 0.000 0.000\nF 0.082 0.201 0.082\nF 0.082 0.201 0.634\nF 0.634 0.201 0.082\nF 0.366 0.799 0.918\nF 0.918 0.799 0.366\nF 0.918 0.799 0.918"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.45), 231 cm-1(1.0), 261 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29192", "output": "3.45 3.45 37.36\n90 89 119\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.523\nTe 0.333 0.667 0.229\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.278\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.473\nSe 0.333 0.667 0.700\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.139\nSe 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSmS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 231 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1660", "output": "8.00 8.00 8.00\n30 30 30\nRb 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nS 0.767 0.767 0.767\nS 0.233 0.233 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu3AlO6.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 241 cm-1(0.79), 291 cm-1(0.19), 332 cm-1(0.42), 362 cm-1(0.41), 402 cm-1(1.0), 482 cm-1(0.16), 673 cm-1(0.55), 734 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46022", "output": "6.90 6.90 5.27\n90 90 77\nLu 0.298 0.913 0.478\nLu 0.087 0.702 0.978\nLu 0.398 0.398 0.430\nLu 0.602 0.602 0.930\nLu 0.702 0.087 0.978\nLu 0.913 0.298 0.478\nAl 0.195 0.195 0.010\nAl 0.805 0.805 0.510\nO 0.892 0.580 0.683\nO 0.420 0.108 0.183\nO 0.958 0.958 0.641\nO 0.785 0.785 0.176\nO 0.215 0.215 0.676\nO 0.321 0.643 0.704\nO 0.580 0.892 0.683\nO 0.108 0.420 0.183\nO 0.679 0.357 0.204\nO 0.357 0.679 0.204\nO 0.042 0.042 0.141\nO 0.643 0.321 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSnF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.17), 121 cm-1(0.23), 141 cm-1(0.33), 281 cm-1(0.55), 492 cm-1(1.0), 593 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8297", "output": "3.77 5.68 5.68\n74 70 70\nAl 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.500 0.769 0.231\nF 0.500 0.231 0.769\nF 0.717 0.283 0.283\nF 0.283 0.717 0.717\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb4O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 171 cm-1(0.79), 221 cm-1(0.29), 291 cm-1(1.0), 352 cm-1(0.62), 392 cm-1(0.59), 472 cm-1(0.72), 523 cm-1(0.42), 563 cm-1(0.29), 593 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30535", "output": "3.28 7.22 8.84\n66 79 89\nMg 0.268 0.129 0.014\nSb 0.369 0.099 0.688\nSb 0.140 0.522 0.283\nSb 0.861 0.521 0.817\nSb 0.582 0.883 0.398\nO 0.984 0.731 0.580\nO 0.386 0.363 0.758\nO 0.583 0.594 0.395\nO 0.034 0.262 0.489\nO 0.840 0.036 0.873\nO 0.751 0.293 0.040\nO 0.162 0.886 0.230\nO 0.336 0.656 0.866"}, {"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(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28597", "output": "3.22 3.22 33.60\n90 90 120\nMo 0.333 0.667 0.093\nMo 0.667 0.333 0.285\nW 0.333 0.667 0.469\nW 0.667 0.333 0.656\nSe 0.667 0.333 0.042\nSe 0.667 0.333 0.144\nS 0.333 0.667 0.331\nS 0.333 0.667 0.702\nS 0.667 0.333 0.423\nS 0.667 0.333 0.516\nS 0.333 0.667 0.238\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.21), 221 cm-1(0.24), 312 cm-1(0.21), 392 cm-1(0.24), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42242", "output": "4.64 4.64 6.03\n90 90 89\nFe 0.985 0.942 0.000\nFe 0.058 0.015 0.500\nFe 0.486 0.514 0.250\nFe 0.486 0.514 0.750\nO 0.203 0.797 0.250\nO 0.203 0.797 0.750\nO 0.323 0.328 0.500\nO 0.672 0.677 0.000\nF 0.279 0.279 0.000\nF 0.721 0.721 0.500\nF 0.793 0.207 0.250\nF 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeAuCl7.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.13), 181 cm-1(0.14), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5503", "output": "7.55 7.51 9.06\n101 91 87\nTe 0.319 0.225 0.775\nTe 0.681 0.775 0.225\nAu 0.074 0.782 0.553\nAu 0.926 0.218 0.447\nCl 0.797 0.676 -0.018\nCl 0.203 0.324 0.018\nCl 0.102 0.907 0.809\nCl 0.898 0.093 0.191\nCl 0.778 0.732 0.576\nCl 0.222 0.268 0.424\nCl 0.952 0.337 0.703\nCl 0.579 0.485 0.231\nCl 0.371 0.838 0.533\nCl 0.629 0.162 0.467\nCl 0.409 0.881 0.131\nCl 0.591 0.119 0.869\nCl 0.048 0.663 0.297\nCl 0.421 0.515 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2O3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.66), 422 cm-1(0.62), 553 cm-1(1.0), 613 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32", "output": "5.17 5.17 5.17\n55 55 55\nAl 0.648 0.648 0.648\nAl 0.852 0.852 0.852\nAl 0.148 0.148 0.148\nAl 0.352 0.352 0.352\nO 0.444 0.056 0.750\nO 0.944 0.250 0.556\nO 0.056 0.750 0.444\nO 0.750 0.444 0.056\nO 0.250 0.556 0.944\nO 0.556 0.944 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSiMo4S8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.3), 131 cm-1(0.27), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11435", "output": "7.46 7.46 7.46\n60 60 60\nGa 0.000 0.000 0.000\nSi 0.250 0.250 0.250\nMo 0.782 0.406 0.406\nMo 0.406 0.406 0.782\nMo 0.406 0.406 0.406\nMo 0.406 0.782 0.406\nS 0.136 0.136 0.136\nS 0.592 0.136 0.136\nS 0.136 0.136 0.592\nS 0.136 0.592 0.136\nS 0.626 0.122 0.626\nS 0.626 0.626 0.626\nS 0.626 0.626 0.122\nS 0.122 0.626 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTmO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.06), 221 cm-1(0.32), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49768", "output": "4.56 4.56 5.96\n67 67 90\nNa 0.250 0.750 0.500\nNa 0.500 0.500 0.000\nTm 0.750 0.250 0.500\nTm 0.000 0.000 0.000\nO 0.526 0.026 0.947\nO 0.224 0.224 0.553\nO 0.776 0.776 0.447\nO 0.974 0.474 0.053"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.41), 171 cm-1(0.51), 251 cm-1(1.0), 482 cm-1(0.5), 533 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57618", "output": "9.91 9.91 5.69\n90 90 120\nTb 0.872 0.229 0.752\nTb 0.357 0.128 0.752\nTb 0.229 0.357 0.252\nTb 0.128 0.771 0.252\nTb 0.643 0.872 0.252\nTb 0.771 0.643 0.752\nCu 0.000 0.000 0.790\nCu 0.000 0.000 0.290\nSi 0.333 0.667 0.666\nSi 0.667 0.333 0.166\nS 0.333 0.667 0.037\nS 0.094 0.835 0.775\nS 0.835 0.741 0.275\nS 0.165 0.259 0.775\nS 0.583 0.106 0.016\nS 0.106 0.523 0.516\nS 0.894 0.477 0.016\nS 0.477 0.583 0.516\nS 0.523 0.417 0.016\nS 0.906 0.165 0.275\nS 0.417 0.894 0.516\nS 0.667 0.333 0.537\nS 0.741 0.906 0.775\nS 0.259 0.094 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgF3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.25), 161 cm-1(0.12), 221 cm-1(0.5), 251 cm-1(0.38), 281 cm-1(0.32), 372 cm-1(1.0), 442 cm-1(0.75), 482 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4825", "output": "3.01 5.24 7.38\n90 90 106\nNa 0.256 0.512 0.009\nNa 0.744 0.488 0.509\nMg 1.000 1.000 0.759\nMg 0.000 0.000 0.259\nF 0.373 0.745 0.701\nF 0.627 0.255 0.201\nF 0.373 0.745 0.317\nF 0.627 0.255 0.817\nF 0.928 0.856 0.009\nF 0.072 0.144 0.509"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe space group number is: 166.\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-22700", "output": "4.77 4.79 4.77\n119 60 119\nRb 0.250 0.750 0.250\nRb 0.750 0.250 0.750\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb.\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-17580", "output": "4.67 4.67 4.67\n60 60 60\nIn 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.06), 271 cm-1(1.0), 402 cm-1(0.3), 432 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26370", "output": "3.95 3.95 9.27\n90 90 90\nSm 0.000 0.000 0.000\nBi 0.500 0.500 0.274\nBi 0.500 0.500 0.726\nBr 0.000 0.000 0.500\nO 0.500 0.000 0.154\nO 0.500 0.000 0.846\nO 0.000 0.500 0.846\nO 0.000 0.500 0.154"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbIO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.11), 663 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3768", "output": "4.51 4.51 4.51\n89 89 89\nRb 0.484 0.484 0.484\nI -0.002 -0.002 -0.002\nO 0.403 0.962 0.962\nO 0.962 0.962 0.403\nO 0.962 0.403 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te.\nThe space group number is: 152.\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-1023", "output": "4.48 4.48 6.00\n90 90 120\nTe 0.272 0.272 0.500\nTe -0.000 0.728 0.167\nTe 0.728 -0.000 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnPH6NO5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.15), 201 cm-1(0.18), 231 cm-1(0.27), 271 cm-1(0.19), 342 cm-1(0.17), 523 cm-1(0.18), 583 cm-1(0.24), 804 cm-1(0.25), 894 cm-1(1.0), 955 cm-1(0.84), 985 cm-1(0.5), 1045 cm-1(0.15), 1457 cm-1(0.19), 1497 cm-1(0.11), 1548 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52438", "output": "4.85 5.75 8.90\n90 90 90\nMn 0.531 0.500 0.026\nMn 0.031 0.000 0.974\nP 0.093 0.500 0.801\nP 0.593 0.000 0.199\nH 0.581 0.137 0.803\nH 0.581 0.863 0.803\nH 0.081 0.637 0.197\nH 0.138 0.149 0.592\nH 0.138 0.851 0.592\nH 0.081 0.363 0.197\nH 0.638 0.649 0.408\nH 0.965 0.000 0.457\nH 0.465 0.500 0.543\nH 0.324 0.000 0.461\nH 0.824 0.500 0.539\nH 0.638 0.351 0.408\nN 0.642 0.500 0.474\nN 0.142 0.000 0.526\nO 0.739 0.216 0.126\nO 0.739 0.784 0.126\nO 0.239 0.284 0.874\nO 0.239 0.716 0.874\nO 0.783 0.500 0.834\nO 0.142 0.500 0.629\nO 0.283 0.000 0.166\nO 0.202 0.500 0.209\nO 0.642 0.000 0.371\nO 0.702 0.000 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 161 cm-1(0.12), 342 cm-1(1.0), 472 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3603", "output": "4.06 4.06 6.78\n90 90 90\nNd 0.000 0.500 0.824\nNd 0.500 0.000 0.176\nCl 0.500 0.000 0.627\nCl 0.000 0.500 0.373\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZn2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.45), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3003", "output": "4.05 4.05 6.82\n90 90 120\nCa 0.000 0.000 0.000\nZn 0.333 0.667 0.635\nZn 0.667 0.333 0.365\nP 0.667 0.333 0.740\nP 0.333 0.667 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeOF.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 211 cm-1(0.66), 231 cm-1(0.66), 271 cm-1(1.0), 342 cm-1(0.24), 382 cm-1(0.14), 442 cm-1(0.27), 603 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47994", "output": "3.01 6.57 6.56\n90 90 90\nFe 0.000 0.978 0.228\nFe 0.000 0.478 0.772\nFe 0.500 0.522 0.231\nFe 0.500 0.022 0.769\nO 0.500 0.500 0.952\nO 0.000 0.701 0.255\nO 0.000 0.201 0.745\nO 0.500 0.000 0.048\nF 0.500 0.002 0.450\nF 0.000 0.298 0.258\nF 0.000 0.798 0.742\nF 0.500 0.502 0.550"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThO2.\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-1169", "output": "3.97 3.97 3.97\n60 60 60\nTh 0.000 0.000 0.000\nO 0.250 0.250 0.250\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiCO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.06), 332 cm-1(0.07), 472 cm-1(0.2), 1397 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34696", "output": "8.32 8.32 3.26\n90 90 120\nNa 0.038 0.324 0.500\nNa 0.676 0.715 0.500\nNa 0.285 0.962 0.500\nLi 0.380 0.340 0.000\nLi 0.960 0.620 0.000\nLi 0.660 0.040 0.000\nC 0.333 0.667 0.000\nC 0.667 0.333 0.500\nC 0.000 0.000 0.000\nO 0.542 0.384 0.500\nO 0.265 0.489 0.000\nO 0.511 0.777 0.000\nO 0.223 0.735 0.000\nO 0.912 0.820 0.000\nO 0.180 0.092 0.000\nO 0.842 0.458 0.500\nO 0.616 0.158 0.500\nO 0.908 0.088 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSCl.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.31), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5767", "output": "7.73 11.98 9.23\n90 110 90\nPd 0.604 0.373 0.098\nPd 0.349 0.750 0.440\nPd 0.651 0.250 0.560\nPd 0.659 0.750 0.795\nPd 0.910 0.125 0.453\nPd 0.090 0.625 0.547\nPd 0.341 0.250 0.205\nPd 0.910 0.375 0.453\nPd 0.604 0.127 0.098\nPd 0.396 0.627 0.902\nPd 0.396 0.873 0.902\nPd 0.090 0.875 0.547\nS 0.918 0.340 0.209\nS 0.360 0.970 0.678\nS 0.918 0.160 0.209\nS 0.082 0.660 0.791\nS 0.082 0.840 0.791\nS 0.549 0.879 0.598\nS 0.451 0.379 0.402\nS 0.640 0.470 0.322\nS 0.549 0.621 0.598\nS 0.640 0.030 0.322\nS 0.360 0.530 0.678\nS 0.451 0.121 0.402\nCl 0.588 0.250 0.886\nCl 0.729 0.604 0.986\nCl 0.271 0.104 0.014\nCl 0.412 0.750 0.114\nCl 0.729 0.896 0.986\nCl 0.168 0.250 0.568\nCl 0.140 0.897 0.304\nCl 0.140 0.603 0.304\nCl 0.860 0.103 0.696\nCl 0.860 0.397 0.696\nCl 0.832 0.750 0.432\nCl 0.271 0.396 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VBr2.\nThe space group number is: 164.\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-12183", "output": "3.82 3.82 6.07\n89 90 119\nV 1.000 0.000 0.000\nBr 0.333 0.667 0.240\nBr 0.667 0.333 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbZn2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.13), 191 cm-1(0.49), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3018", "output": "4.03 4.03 6.74\n90 90 120\nYb 0.000 0.000 0.000\nZn 0.667 0.333 0.362\nZn 0.333 0.667 0.638\nP 0.667 0.333 0.743\nP 0.333 0.667 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiY3WO8.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.21), 271 cm-1(0.3), 332 cm-1(0.35), 372 cm-1(0.6), 472 cm-1(1.0), 513 cm-1(0.65), 613 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48660", "output": "6.25 6.25 6.13\n90 90 54\nLi 0.500 0.500 0.000\nY 0.000 0.500 0.743\nY 0.500 1.000 0.257\nY 0.500 0.500 0.500\nW -0.000 0.000 0.000\nO 0.176 0.176 0.000\nO 0.305 0.304 0.500\nO 0.217 0.724 0.787\nO 0.276 0.783 0.213\nO 0.724 0.217 0.213\nO 0.783 0.276 0.787\nO 0.696 0.695 0.500\nO 0.824 0.824 1.000"}, {"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: 322 cm-1(0.11), 352 cm-1(0.11), 412 cm-1(0.14), 513 cm-1(0.15), 673 cm-1(1.0), 714 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43776", "output": "5.37 5.58 5.58\n57 98 81\nGe 0.493 0.833 0.822\nGe 0.497 0.499 0.503\nGe 0.993 0.345 0.333\nGe 0.997 0.664 0.668\nN 0.636 0.737 0.589\nN 0.628 0.503 0.212\nN 0.136 0.578 0.430\nN 0.128 0.955 0.664\nO 0.120 0.354 0.052\nO 0.620 0.115 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2.\nThe space group number is: 164.\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-581", "output": "3.51 3.51 6.32\n90 90 119\nNb 0.000 0.000 0.000\nSe 0.667 0.333 0.265\nSe 0.333 0.667 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPrSe2.\nThe space group number is: 166.\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-1705", "output": "8.33 8.33 8.33\n30 30 30\nRb 0.000 0.000 0.000\nPr 0.500 0.500 0.500\nSe 0.235 0.235 0.235\nSe 0.765 0.765 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErAgTe2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3198", "output": "7.06 7.06 4.65\n90 90 90\nEr 0.500 0.000 0.189\nEr 0.000 0.500 0.811\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.202 0.298 0.295\nTe 0.702 0.202 0.705\nTe 0.798 0.702 0.295\nTe 0.298 0.798 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 342 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28965", "output": "3.22 3.22 33.71\n90 89 119\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.090\nW 0.333 0.666 0.473\nW 0.667 0.334 0.658\nSe 0.333 0.667 0.332\nSe 0.333 0.667 0.231\nS 0.333 0.667 0.705\nS 0.667 0.333 0.043\nS 0.667 0.333 0.427\nS 0.667 0.333 0.136\nS 0.667 0.333 0.520\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3AsS3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.63), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34521", "output": "6.90 6.90 6.90\n101 101 101\nAg 0.400 0.585 0.061\nAg 0.561 0.085 0.900\nAg 0.061 0.400 0.585\nAg 0.900 0.561 0.085\nAg 0.585 0.061 0.400\nAg 0.085 0.900 0.561\nAs 0.637 0.637 0.637\nAs 0.137 0.137 0.137\nS 0.729 0.412 0.395\nS 0.395 0.729 0.412\nS 0.912 0.229 0.895\nS 0.412 0.395 0.729\nS 0.229 0.895 0.912\nS 0.895 0.912 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaCO3F.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.21), 412 cm-1(0.11), 1397 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40499", "output": "9.21 9.21 4.44\n90 90 119\nRb -0.000 0.718 0.000\nRb 0.282 0.282 0.000\nRb 0.718 0.000 0.000\nCa 0.613 0.613 0.500\nCa 0.387 0.000 0.500\nCa -0.000 0.387 0.500\nC 0.333 0.667 0.500\nC -0.000 0.000 0.500\nC 0.667 0.333 0.500\nO 0.795 0.485 0.500\nO 0.515 0.311 0.500\nO 0.689 0.205 0.500\nO 0.311 0.515 0.500\nO 0.140 0.000 0.500\nO 0.485 0.795 0.500\nO -0.000 0.140 0.500\nO 0.860 0.860 0.500\nO 0.205 0.689 0.500\nF 0.385 0.000 0.000\nF 0.615 0.615 0.000\nF 1.000 0.385 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.51), 452 cm-1(1.0), 573 cm-1(1.0), 603 cm-1(0.79), 824 cm-1(0.19), 1136 cm-1(0.3), 1296 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29869", "output": "6.20 6.20 3.73\n90 90 26\nAl 0.674 0.684 0.269\nAl 0.313 0.323 0.769\nH 0.013 0.023 0.460\nH 0.975 0.984 0.960\nO 0.285 0.294 0.270\nO 0.703 0.713 0.770\nO 0.071 0.081 0.267\nO 0.916 0.926 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrF3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 362 cm-1(0.61), 533 cm-1(0.35), 563 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3651", "output": "4.66 4.66 6.16\n90 90 109\nBr 0.836 0.164 0.259\nBr 0.164 0.836 0.759\nF 0.074 0.926 0.094\nF 0.926 0.074 0.594\nF 0.266 0.734 0.494\nF 0.734 0.266 0.994\nF 0.381 0.619 0.883\nF 0.619 0.381 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeO2F.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.28), 181 cm-1(0.19), 261 cm-1(0.25), 302 cm-1(0.31), 352 cm-1(1.0), 462 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42524", "output": "5.02 5.02 5.17\n78 101 62\nLi 0.253 0.246 0.746\nLi 0.564 0.598 0.770\nLi 0.402 0.436 0.270\nLi 0.754 0.747 0.246\nFe 0.931 0.866 0.747\nFe 0.134 0.069 0.247\nO 0.152 0.706 0.494\nO 0.294 0.848 0.994\nO 0.004 0.485 0.006\nO 0.515 -0.004 0.506\nF 0.663 0.168 0.987\nF 0.832 0.337 0.487"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Te3.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25", "output": "10.71 10.71 10.71\n23 23 23\nBi 0.399 0.399 0.399\nBi 0.601 0.601 0.601\nTe 0.212 0.212 0.212\nTe 0.000 0.000 0.000\nTe 0.788 0.788 0.788"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 171 cm-1(1.0), 211 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35963", "output": "3.92 3.92 7.83\n75 75 60\nLu 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.732 0.732 0.805\nS 0.268 0.268 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuNiSb.\nThe space group number is: 216.\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-1891", "output": "4.42 4.42 4.42\n60 60 60\nLu 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: KCrS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.14), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1462", "output": "7.34 7.34 7.34\n28 28 28\nK 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nS 0.726 0.726 0.726\nS 0.274 0.274 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2O.\nThe space group number is: 224.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1216", "output": "4.30 4.30 4.30\n90 90 90\nCu 0.250 0.250 0.750\nCu 0.750 0.250 0.250\nCu 0.250 0.750 0.250\nCu 0.750 0.750 0.750\nO 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2NiO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 221 cm-1(0.24), 382 cm-1(0.1), 503 cm-1(1.0), 553 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46993", "output": "2.87 4.56 5.45\n114 105 90\nNa 0.320 0.819 0.647\nNa 0.673 0.172 0.352\nNi 0.997 0.495 0.999\nO 0.628 0.627 0.262\nO 0.365 0.364 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHS.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.3), 171 cm-1(1.0), 452 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22542", "output": "3.93 3.93 3.93\n68 68 68\nNa 0.499 0.499 0.499\nH 0.857 0.857 0.857\nS 0.008 0.008 0.008"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W2SeS.\nThe space group number is: 156.\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-28889", "output": "3.40 3.40 38.84\n90 90 120\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.609\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 0.667 0.333 0.051\nSe 0.667 0.333 0.137\nS 0.333 0.667 0.321\nS 0.333 0.667 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2S.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13818", "output": "3.99 5.83 5.83\n90 90 90\nAg -0.000 0.500 0.000\nAg 0.000 1.000 -0.000\nAg -0.000 0.500 0.500\nAg 0.000 0.000 0.500\nS 0.669 0.750 0.248\nS 0.331 0.250 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.08), 332 cm-1(1.0), 462 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3615", "output": "4.08 4.08 7.45\n90 90 90\nNd 0.000 0.500 0.841\nNd 0.500 0.000 0.159\nBr 0.500 0.000 0.638\nBr 0.000 0.500 0.362\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: NiI2.\nThe space group number is: 166.\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-12083", "output": "6.92 6.92 6.92\n33 33 33\nNi 0.000 0.000 0.000\nI 0.256 0.256 0.256\nI 0.744 0.744 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrBr3.\nThe space group number is: 148.\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-4282", "output": "6.35 6.35 18.25\n90 90 120\nCr 0.000 0.000 -0.000\nCr 0.000 0.000 0.667\nCr 0.333 0.667 0.333\nCr 0.333 0.667 0.000\nCr 0.667 0.333 0.666\nCr 0.667 0.333 0.334\nBr 0.684 0.666 0.745\nBr 0.983 0.668 0.588\nBr 0.685 0.017 0.588\nBr 0.332 0.315 0.588\nBr 0.001 0.352 0.412\nBr 0.351 0.999 0.412\nBr 0.648 0.649 0.412\nBr -0.001 0.648 0.255\nBr 0.017 0.332 0.079\nBr 0.352 0.351 0.255\nBr 0.334 0.018 0.745\nBr 0.315 0.983 0.079\nBr 0.668 0.685 0.079\nBr 0.018 0.684 0.921\nBr 0.666 0.982 0.921\nBr 0.316 0.334 0.921\nBr 0.649 0.001 0.255\nBr 0.982 0.316 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WCl4O.\nThe space group number is: 79.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.08), 332 cm-1(0.5), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13822", "output": "3.90 6.29 6.29\n84 71 71\nW 0.009 -0.000 0.000\nCl 0.146 0.190 0.666\nCl 0.002 0.810 0.334\nCl 0.336 0.666 0.810\nCl 0.812 0.334 0.190\nO 0.555 -0.000 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTe.\nThe space group number is: 186.\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-1273", "output": "4.57 4.57 7.47\n90 90 119\nMg 0.333 0.667 0.003\nMg 0.667 0.333 0.503\nTe 0.333 0.667 0.627\nTe 0.667 0.333 0.127"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2IN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 352 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56283", "output": "8.07 8.07 8.07\n28 28 28\nSr 0.224 0.224 0.224\nSr 0.776 0.776 0.776\nI 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: Te2Au.\nThe space group number is: 12.\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-19799", "output": "4.22 4.22 5.21\n89 90 119\nTe 0.328 0.672 0.711\nTe 0.672 0.328 0.289\nAu 0.000 0.000 0.000"}, {"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: 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28798", "output": "3.29 3.29 34.98\n90 90 119\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.472\nMo 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.234\nS 0.333 0.667 0.699\nS 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.12), 332 cm-1(1.0), 352 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2724", "output": "5.64 5.64 6.84\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\nSe 0.379 0.375 0.250\nSe 0.125 0.621 0.750\nSe 0.625 0.129 0.750\nSe 0.871 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBaBi.\nThe space group number is: 216.\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-66686", "output": "5.77 5.77 5.77\n60 60 60\nK 0.500 0.500 0.500\nBa 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: CaSb2O6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.54), 291 cm-1(0.47), 352 cm-1(0.49), 442 cm-1(0.52), 503 cm-1(0.13), 643 cm-1(0.97), 663 cm-1(1.0), 683 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9227", "output": "5.40 5.55 7.74\n90 89 89\nCa 0.484 0.437 0.250\nCa 0.984 0.063 0.750\nSb 0.498 0.991 0.001\nSb 0.998 0.509 0.999\nSb 0.998 0.509 0.501\nSb 0.498 0.991 0.499\nO 0.400 0.978 0.750\nO 0.900 0.522 0.250\nO 0.305 0.696 0.052\nO 0.805 0.804 0.948\nO 0.204 0.209 0.456\nO 0.204 0.209 0.044\nO 0.704 0.291 0.956\nO 0.590 0.024 0.250\nO 0.805 0.804 0.552\nO 0.305 0.696 0.448\nO 0.704 0.291 0.544\nO 0.090 0.476 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnH4Br2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.36), 121 cm-1(0.17), 161 cm-1(0.32), 362 cm-1(1.0), 613 cm-1(0.14), 1558 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3750", "output": "3.88 5.84 5.84\n97 95 95\nMn -0.000 -0.000 -0.000\nH 0.845 0.226 0.613\nH 0.155 0.387 0.774\nH 0.845 0.613 0.226\nH 0.155 0.774 0.387\nBr 0.445 0.751 0.750\nBr 0.555 0.249 0.250\nO 0.000 0.760 0.240\nO 1.000 0.240 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2SeN2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 352 cm-1(1.0), 462 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2631", "output": "4.05 4.05 7.20\n90 90 120\nTh 0.667 0.333 0.705\nTh 0.333 0.667 0.295\nSe 0.000 0.000 0.000\nN 0.333 0.667 0.628\nN 0.667 0.333 0.372"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNiIO6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.07), 322 cm-1(0.26), 362 cm-1(0.11), 492 cm-1(1.0), 633 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57245", "output": "5.01 5.01 5.13\n89 90 120\nNa 0.000 0.000 0.000\nNi 0.333 0.667 0.500\nI 0.667 0.333 0.500\nO 0.004 0.374 0.707\nO 0.626 0.996 0.293\nO 0.004 0.629 0.293\nO 0.371 0.374 0.293\nO 0.626 0.629 0.707\nO 0.371 0.996 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 322 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1765", "output": "4.37 4.37 4.37\n60 60 60\nLi 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CdCl8.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 201 cm-1(0.28), 422 cm-1(1.0), 533 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58863", "output": "7.08 6.44 12.86\n90 92 90\nAl 0.439 0.940 0.456\nAl 0.850 0.433 0.759\nAl 0.850 0.567 0.259\nAl 0.439 0.060 0.956\nCd 1.000 0.752 0.501\nCd 1.000 0.248 0.001\nCl 0.592 0.557 0.171\nCl 0.592 0.443 0.671\nCl 0.947 0.882 0.298\nCl 0.947 0.118 0.798\nCl 0.217 0.918 0.046\nCl 0.217 0.082 0.546\nCl 0.836 0.576 0.915\nCl 0.697 0.951 0.558\nCl 0.697 0.049 0.058\nCl 0.084 0.588 0.685\nCl 0.343 0.382 0.940\nCl 0.343 0.618 0.440\nCl 0.464 0.087 0.311\nCl 0.464 0.913 0.811\nCl 0.836 0.424 0.415\nCl 0.084 0.412 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiS.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.48), 302 cm-1(1.0), 402 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2820", "output": "4.29 4.29 6.93\n90 90 90\nK 0.000 0.500 0.658\nK 0.500 0.000 0.342\nLi 0.000 0.000 0.000\nLi 0.500 0.500 0.000\nS 0.000 0.500 0.188\nS 0.500 0.000 0.812"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2H2SeO5.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.2), 322 cm-1(0.15), 412 cm-1(0.42), 442 cm-1(0.36), 472 cm-1(0.55), 523 cm-1(0.27), 744 cm-1(0.57), 814 cm-1(1.0), 1608 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50873", "output": "5.83 5.05 8.35\n90 103 90\nLi 0.323 0.962 -0.003\nLi 0.860 0.459 0.422\nLi 0.140 0.959 0.578\nLi 0.677 0.462 0.003\nH 0.332 0.911 0.351\nH 0.514 0.599 0.512\nH 0.486 0.099 0.488\nH 0.668 0.411 0.649\nSe 0.879 0.962 0.203\nSe 0.121 0.462 0.797\nO 0.401 0.927 0.472\nO 0.135 0.895 0.155\nO 0.599 0.427 0.528\nO 0.653 0.829 0.066\nO 0.168 0.788 0.790\nO 0.110 0.338 0.610\nO 0.890 0.838 0.390\nO 0.832 0.288 0.210\nO 0.347 0.329 0.934\nO 0.865 0.395 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCuSF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 241 cm-1(0.74), 322 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3183", "output": "3.96 3.96 8.66\n90 90 90\nSr 0.000 0.500 0.830\nSr 0.500 0.000 0.170\nCu 0.500 0.500 0.500\nCu 0.000 0.000 0.500\nS 0.500 0.000 0.664\nS 0.000 0.500 0.336\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: ZnC2S2O6F6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.08), 583 cm-1(0.12), 965 cm-1(0.26), 1116 cm-1(0.18), 1156 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29289", "output": "10.74 10.74 10.74\n26 26 26\nZn 0.000 0.000 0.000\nC 0.778 0.778 0.778\nC 0.222 0.222 0.222\nS 0.282 0.282 0.282\nS 0.718 0.718 0.718\nO 0.266 0.019 0.593\nO 0.593 0.266 0.019\nO 0.407 0.734 0.981\nO 0.734 0.981 0.407\nO 0.981 0.407 0.734\nO 0.019 0.593 0.266\nF 0.060 0.774 0.544\nF 0.544 0.060 0.774\nF 0.774 0.544 0.060\nF 0.226 0.456 0.940\nF 0.456 0.940 0.226\nF 0.940 0.226 0.456"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.39), 281 cm-1(1.0), 332 cm-1(0.17), 402 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28943", "output": "3.26 3.26 34.42\n90 89 120\nMo 0.333 0.667 0.092\nW 0.333 0.667 0.473\nW 0.667 0.333 0.285\nW 0.667 0.333 0.653\nSe 0.333 0.667 0.335\nSe 0.667 0.333 0.042\nSe 0.667 0.333 0.141\nSe 0.333 0.667 0.236\nS 0.333 0.667 0.698\nS 0.667 0.333 0.427\nS 0.667 0.333 0.518\nS 0.333 0.667 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnBi2O6.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.15), 281 cm-1(1.0), 352 cm-1(0.86), 392 cm-1(0.73), 603 cm-1(0.9), 874 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29374", "output": "3.78 3.78 9.70\n90 90 90\nTi 0.500 0.500 0.788\nZn 0.500 0.500 0.264\nBi 0.000 0.000 0.473\nBi 0.000 0.000 0.003\nO 0.500 0.500 0.610\nO 0.000 0.500 0.348\nO 0.500 0.000 0.848\nO 0.500 0.000 0.348\nO 0.500 0.500 0.061\nO 0.000 0.500 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb4O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.15), 171 cm-1(0.79), 221 cm-1(0.28), 291 cm-1(1.0), 352 cm-1(0.62), 392 cm-1(0.59), 472 cm-1(0.72), 523 cm-1(0.42), 563 cm-1(0.29), 593 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10736", "output": "3.28 7.22 8.84\n113 100 90\nMg 0.719 0.129 0.986\nSb 0.942 0.099 0.312\nSb 0.576 0.522 0.717\nSb 0.322 0.521 0.183\nSb 0.020 0.883 0.602\nO 0.435 0.731 0.420\nO 0.855 0.363 0.242\nO 0.022 0.594 0.605\nO 0.477 0.262 0.511\nO 0.287 0.036 0.127\nO 0.209 0.293 0.960\nO 0.607 0.886 0.770\nO 0.799 0.656 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZn2Cu.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.16), 191 cm-1(0.38), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-76948", "output": "10.11 9.48 9.48\n58 57 57\nLi 0.000 0.000 0.000\nZn 0.741 -0.000 0.000\nZn 0.259 0.000 -0.000\nCu 0.500 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTaN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 472 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1504", "output": "5.94 5.94 5.94\n30 30 30\nNa 0.500 0.500 0.500\nTa 0.000 0.000 0.000\nN 0.731 0.731 0.731\nN 0.269 0.269 0.269"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO3.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.17), 633 cm-1(1.0), 734 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11507", "output": "5.30 5.38 7.55\n89 89 89\nMo 0.473 0.005 0.975\nMo 0.957 0.490 0.991\nMo 0.973 0.495 0.475\nMo 0.457 0.009 0.491\nO 0.299 0.292 0.544\nO 0.801 0.213 0.468\nO 0.224 0.789 0.969\nO 0.720 0.711 0.044\nO 0.724 0.711 0.469\nO 0.220 0.789 0.543\nO 0.799 0.208 0.044\nO 0.301 0.287 0.967\nO 0.938 0.489 0.758\nO 0.438 0.011 0.258\nO 0.088 0.511 0.253\nO 0.588 0.989 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2ClF3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 221 cm-1(0.16), 302 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35827", "output": "4.47 4.47 7.25\n90 90 120\nBa 0.667 0.333 0.205\nBa 0.333 0.667 0.795\nCl 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.667 0.333 0.829\nF 0.333 0.667 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2YbS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53358", "output": "7.22 7.22 7.22\n109 109 109\nTb 0.250 0.628 0.378\nTb 0.622 0.372 0.250\nTb 0.750 0.872 0.122\nTb 0.878 0.128 0.750\nYb 0.125 0.750 0.875\nYb 0.375 0.250 0.625\nS 0.997 0.855 0.496\nS 0.996 0.355 0.497\nS 0.503 0.999 0.858\nS 0.142 0.145 0.141\nS 0.358 0.499 0.003\nS 0.641 0.645 0.642\nS 0.504 0.001 0.359\nS 0.859 0.501 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 225.\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-8566", "output": "4.32 4.32 4.32\n60 60 60\nAg 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.07), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28855", "output": "3.57 3.57 38.01\n90 90 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.667 0.333 0.657"}, {"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(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28900", "output": "3.46 3.46 38.79\n89 90 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.470\nW 0.333 0.667 0.094\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.136\nSe 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnF2.\nThe space group number is: 125.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.51), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54473", "output": "5.23 5.23 5.20\n89 89 90\nMn 0.500 0.500 -0.000\nMn 0.000 0.000 0.000\nMn -0.000 0.500 0.500\nMn 0.500 0.000 0.500\nF 0.280 0.720 0.745\nF 0.720 0.280 0.745\nF 0.780 0.780 0.745\nF 0.220 0.220 0.745\nF 0.720 0.720 0.256\nF 0.780 0.220 0.255\nF 0.220 0.780 0.255\nF 0.280 0.280 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePSe3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.2), 131 cm-1(0.2), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4409", "output": "7.49 7.49 7.49\n49 49 49\nFe 0.831 0.831 0.831\nFe 0.165 0.165 0.165\nP 0.555 0.555 0.555\nP 0.441 0.441 0.441\nSe 0.414 0.763 0.067\nSe 0.067 0.414 0.763\nSe 0.763 0.067 0.414\nSe 0.582 0.233 0.929\nSe 0.929 0.582 0.233\nSe 0.233 0.929 0.582"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCo3O8.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.52), 271 cm-1(0.76), 402 cm-1(0.79), 472 cm-1(0.4), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30282", "output": "5.47 5.71 5.71\n60 58 90\nTi 0.000 0.000 0.000\nCo 0.000 0.000 0.500\nCo -0.000 0.500 0.000\nCo -0.000 0.500 0.500\nO 0.221 0.247 0.026\nO 0.221 0.247 0.507\nO 0.221 0.727 0.026\nO 0.212 0.737 0.525\nO 0.788 0.263 0.475\nO 0.779 0.273 0.974\nO 0.779 0.753 0.493\nO 0.779 0.753 0.974"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SO3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 412 cm-1(0.16), 513 cm-1(0.14), 613 cm-1(0.13), 714 cm-1(0.32), 1146 cm-1(0.22), 1407 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22625", "output": "4.08 6.10 8.96\n110 90 90\nS 0.524 0.387 0.205\nS 0.476 0.613 0.795\nS 0.976 0.887 0.705\nS 0.024 0.113 0.295\nO 0.307 0.653 0.939\nO 0.144 0.093 0.795\nO 0.644 0.407 0.705\nO 0.193 0.153 0.439\nO 0.727 0.838 0.835\nO 0.807 0.847 0.561\nO 0.356 0.593 0.295\nO 0.273 0.162 0.165\nO 0.856 0.907 0.205\nO 0.773 0.338 0.335\nO 0.693 0.347 0.061\nO 0.227 0.662 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6ZnS4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 271 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45318", "output": "8.92 8.92 6.88\n90 90 120\nNa 0.147 0.853 0.538\nNa 0.470 0.530 0.866\nNa 0.530 0.060 0.366\nNa 0.470 0.940 0.866\nNa 0.060 0.530 0.866\nNa 0.530 0.470 0.366\nNa 0.940 0.470 0.366\nNa 0.706 0.853 0.538\nNa 0.147 0.294 0.538\nNa 0.853 0.706 0.038\nNa 0.294 0.147 0.038\nNa 0.853 0.147 0.038\nZn 0.667 0.333 0.749\nZn 0.333 0.667 0.249\nS 0.813 0.626 0.641\nS 0.813 0.187 0.641\nS 0.626 0.813 0.141\nS 0.333 0.667 0.596\nS 0.667 0.333 0.096\nS 0.187 0.813 0.141\nS 0.374 0.187 0.641\nS 0.187 0.374 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrF3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8001", "output": "5.42 5.42 5.42\n54 54 54\nIr 0.500 0.500 0.500\nIr 0.000 0.000 0.000\nF 0.425 0.750 0.075\nF 0.750 0.075 0.425\nF 0.925 0.575 0.250\nF 0.250 0.925 0.575\nF 0.575 0.250 0.925\nF 0.075 0.425 0.750"}, {"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-51882", "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: CsTaN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 724 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8799", "output": "6.24 6.21 6.24\n60 59 60\nCs 0.500 0.500 0.500\nCs 0.750 0.750 0.750\nTa 0.000 0.000 0.000\nTa 0.250 0.250 0.250\nN 0.625 0.186 0.125\nN 0.186 0.125 0.064\nN 0.125 0.064 0.625\nN 0.064 0.625 0.186"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiN.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.3), 362 cm-1(1.0), 412 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8288", "output": "3.61 4.07 5.21\n90 89 90\nBi 0.627 0.103 0.036\nBi 0.127 0.645 0.535\nN 0.627 -0.021 0.459\nN 0.127 0.769 0.959"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 452 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28379", "output": "3.20 3.20 12.52\n90 90 119\nMo -0.000 -0.000 0.250\nMo 0.000 0.000 0.750\nS 0.333 0.667 0.375\nS 0.667 0.333 0.625\nS 0.667 0.333 0.875\nS 0.333 0.667 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaH.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2005", "output": "3.40 3.40 3.40\n60 60 60\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: MgAgF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 261 cm-1(1.0), 523 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36919", "output": "3.94 3.94 3.94\n89 89 89\nMg 0.498 0.488 0.500\nAg 0.998 0.988 1.000\nF 0.498 0.488 0.000\nF 0.498 0.988 0.500\nF 0.998 0.488 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3UN4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 211 cm-1(0.46), 241 cm-1(0.45), 372 cm-1(0.44), 553 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53485", "output": "4.88 4.88 6.05\n113 113 89\nCa 0.749 0.251 0.500\nCa 0.249 0.751 0.501\nCa 0.499 0.501 0.000\nU -0.001 0.001 0.001\nN 0.999 0.501 0.001\nN 0.203 0.205 0.409\nN 0.499 0.001 0.001\nN 0.794 0.797 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4456", "output": "8.83 8.83 8.83\n21 21 21\nNb 0.620 0.620 0.620\nNb 0.380 0.380 0.380\nC 0.000 0.000 0.000\nS 0.776 0.776 0.776\nS 0.224 0.224 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PHN2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.09), 422 cm-1(0.07), 503 cm-1(0.27), 824 cm-1(0.29), 915 cm-1(0.32), 1136 cm-1(1.0), 1317 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8822", "output": "4.72 4.73 4.86\n119 119 90\nP 0.990 0.990 0.980\nP 0.260 0.760 0.520\nH 0.492 0.375 0.249\nH 0.758 0.876 0.251\nN 0.125 0.725 0.750\nN 0.275 0.375 0.250\nN 0.625 0.025 0.750\nN 0.975 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCNO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 231 cm-1(0.88), 593 cm-1(0.52), 1256 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26336", "output": "5.49 5.49 5.49\n37 37 37\nNa 0.496 0.496 0.496\nC 0.999 0.999 0.999\nN 0.077 0.077 0.077\nO 0.918 0.918 0.918"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThSnPt.\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-7926", "output": "4.82 4.82 4.82\n60 60 60\nTh 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.16), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2397", "output": "5.33 5.33 6.48\n114 114 90\nAl 0.500 0.500 -0.000\nAl 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nCu 0.000 0.000 0.000\nS 0.867 0.875 0.250\nS 0.625 0.133 0.750\nS 0.383 0.375 0.250\nS 0.125 0.617 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 402 cm-1(0.88), 472 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51415", "output": "16.75 6.69 8.59\n154 167 21\nY 0.759 0.707 0.000\nY 0.241 0.293 -0.000\nO 0.121 0.894 0.000\nO 0.879 0.106 -0.000\nF 0.370 0.652 -0.000\nF 0.630 0.348 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgBr.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.51), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1984", "output": "4.68 4.68 6.57\n110 110 90\nHg 0.885 0.885 0.769\nHg 0.115 0.115 0.231\nBr 0.654 0.654 0.308\nBr 0.346 0.346 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdCl2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28381", "output": "5.49 3.95 6.50\n90 107 90\nPd 0.000 0.000 0.500\nPd 0.000 0.500 0.000\nCl 0.258 0.248 0.315\nCl 0.742 0.748 0.185\nCl 0.742 0.752 0.685\nCl 0.258 0.252 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr7H12Cl2.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(0.61), 583 cm-1(0.76), 714 cm-1(1.0), 764 cm-1(0.21), 794 cm-1(0.45), 854 cm-1(0.2), 925 cm-1(0.17), 1035 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55694", "output": "9.96 9.96 3.93\n90 90 120\nSr 0.784 0.050 0.500\nSr 0.363 0.921 0.000\nSr 0.079 0.441 0.000\nSr 0.559 0.637 0.000\nSr 0.667 0.333 0.000\nSr 0.266 0.216 0.500\nSr 0.950 0.734 0.500\nH 0.092 0.699 0.000\nH 0.301 0.393 0.000\nH 0.607 0.908 0.000\nH 0.824 0.214 0.000\nH 0.390 0.176 0.000\nH 0.786 0.610 0.000\nH 0.227 0.943 0.500\nH 0.057 0.284 0.500\nH 0.564 0.117 0.500\nH 0.553 0.436 0.500\nH 0.883 0.447 0.500\nH 0.716 0.773 0.500\nCl 0.000 0.000 0.000\nCl 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.09), 101 cm-1(0.1), 171 cm-1(0.28), 302 cm-1(0.54), 1347 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34284", "output": "4.78 4.78 4.78\n90 90 90\nNa 0.985 0.535 0.535\nNa 0.535 0.535 0.985\nNa 0.198 0.198 0.198\nNa 0.535 0.985 0.535\nC 0.911 0.911 0.911\nO 0.023 0.691 0.023\nO 0.691 0.023 0.023\nO 0.023 0.023 0.691\nO 0.482 0.482 0.482"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmClO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.26), 251 cm-1(0.13), 322 cm-1(0.51), 402 cm-1(1.0), 482 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30183", "output": "4.12 8.25 3.70\n90 90 90\nTm 0.000 0.125 0.500\nTm 0.500 0.875 0.000\nCl 0.000 0.353 0.000\nCl 0.500 0.647 0.500\nO 0.000 0.967 0.000\nO 0.500 0.033 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49934", "output": "3.45 6.75 3.45\n104 60 104\nEr 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.224 0.671 0.224\nO 0.776 0.329 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdH3C3O6.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.21), 1347 cm-1(0.11), 1417 cm-1(0.18), 1558 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12570", "output": "6.30 6.30 6.30\n115 115 115\nNd 0.136 0.136 0.136\nH 0.282 0.766 0.766\nH 0.766 0.766 0.282\nH 0.766 0.282 0.766\nC 0.526 0.986 0.526\nC 0.986 0.526 0.526\nC 0.526 0.526 0.986\nO 0.851 0.252 0.252\nO 0.547 0.802 0.547\nO 0.547 0.547 0.802\nO 0.252 0.851 0.252\nO 0.252 0.252 0.851\nO 0.802 0.547 0.547"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8054", "output": "4.47 4.47 4.47\n60 60 60\nHo 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: ZnS.\nThe space group number is: 186.\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-57125", "output": "3.84 3.84 43.95\n90 90 120\nZn 0.667 0.333 0.928\nZn 0.000 0.000 0.143\nZn 0.667 0.333 0.500\nZn 0.333 0.667 0.000\nZn 0.667 0.333 0.714\nZn 0.667 0.333 0.286\nZn 0.333 0.667 0.786\nZn 0.333 0.667 0.572\nZn 0.000 0.000 0.643\nZn 0.000 0.000 0.857\nZn 0.333 0.667 0.428\nZn 0.333 0.667 0.214\nZn 0.000 0.000 0.357\nZn 0.667 0.333 0.072\nS 0.333 0.667 0.732\nS 0.667 0.333 0.446\nS 0.667 0.333 0.018\nS 0.333 0.667 0.161\nS 0.667 0.333 0.875\nS 0.000 0.000 0.804\nS 0.000 0.000 0.589\nS 0.667 0.333 0.232\nS 0.667 0.333 0.661\nS 0.333 0.667 0.946\nS 0.333 0.667 0.518\nS 0.000 0.000 0.304\nS 0.000 0.000 0.089\nS 0.333 0.667 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaPbF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.37), 131 cm-1(0.5), 211 cm-1(0.23), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3417", "output": "5.10 5.10 5.10\n97 97 97\nBa 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nF 0.702 0.702 0.068\nF 0.702 0.068 0.702\nF 0.298 0.932 0.298\nF 0.298 0.298 0.932\nF 0.932 0.298 0.298\nF 0.068 0.702 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.41), 221 cm-1(1.0), 553 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54469", "output": "4.01 4.01 6.47\n90 90 90\nY 0.500 0.000 0.702\nY 0.000 0.500 0.298\nCl 0.500 0.500 0.000\nCl 0.000 0.000 0.000\nO 0.000 0.500 0.618\nO 0.500 0.000 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbBi3O7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.2), 151 cm-1(1.0), 191 cm-1(0.53), 241 cm-1(0.92), 422 cm-1(0.43), 553 cm-1(0.19), 623 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13254", "output": "3.81 3.87 12.84\n81 81 62\nNb 0.541 0.460 0.505\nBi 0.957 0.065 -0.000\nBi 0.218 0.289 0.274\nBi 0.716 0.811 0.737\nO 0.513 0.629 0.350\nO 0.895 0.009 0.189\nO 0.773 0.879 0.543\nO 0.138 0.255 0.464\nO 0.019 0.127 0.814\nO 0.402 0.498 0.659\nO 0.626 0.727 0.987"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdInGaS4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.88), 352 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29884", "output": "3.90 3.90 25.21\n90 90 120\nCd 0.000 0.000 0.242\nCd 0.000 0.000 0.758\nIn 0.667 0.333 0.394\nIn 0.333 0.667 0.606\nGa 0.667 0.333 0.902\nGa 0.333 0.667 0.098\nS 0.667 0.333 0.560\nS 0.333 0.667 0.701\nS 0.667 0.333 0.061\nS 0.333 0.667 0.440\nS 0.667 0.333 0.815\nS 0.667 0.333 0.299\nS 0.333 0.667 0.185\nS 0.333 0.667 0.939"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.16), 392 cm-1(0.44), 452 cm-1(1.0), 714 cm-1(0.05).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12870", "output": "5.01 5.01 5.01\n32 32 32\nLi 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.239 0.239 0.239\nO 0.761 0.761 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2S3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 171 cm-1(0.12), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14163", "output": "4.57 10.89 12.22\n90 111 90\nAs 0.135 0.819 0.981\nAs 0.865 0.319 0.519\nAs 0.865 0.181 0.019\nAs 0.135 0.681 0.481\nAs 0.423 0.689 0.769\nAs 0.577 0.189 0.731\nAs 0.577 0.311 0.231\nAs 0.423 0.811 0.269\nS 0.094 0.363 0.094\nS 0.906 0.863 0.406\nS 0.342 0.626 0.342\nS 0.658 0.126 0.158\nS 0.658 0.374 0.658\nS 0.442 0.275 0.878\nS 0.558 0.725 0.122\nS 0.442 0.225 0.378\nS 0.094 0.137 0.594\nS 0.558 0.775 0.622\nS 0.342 0.874 0.842\nS 0.906 0.637 0.906"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgH3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 603 cm-1(1.0), 1196 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3690", "output": "4.00 4.00 4.00\n90 90 90\nK 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nH 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHBr.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.05), 714 cm-1(1.0), 854 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3741", "output": "4.53 4.53 7.43\n90 90 90\nBa 0.000 0.500 0.804\nBa 0.500 0.000 0.196\nH 0.000 0.000 0.000\nH 0.500 0.500 0.000\nBr 0.500 0.000 0.654\nBr 0.000 0.500 0.346"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PAu.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.33), 201 cm-1(0.34), 241 cm-1(1.0), 281 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3030", "output": "6.10 6.10 6.22\n90 90 105\nK 0.973 0.320 0.750\nK 0.027 0.680 0.250\nK 0.680 0.027 0.250\nK 0.320 0.973 0.750\nP 0.247 0.247 0.250\nP 0.753 0.753 0.750\nAu 0.500 0.500 0.500\nAu 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(1.0), 643 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42470", "output": "5.20 3.00 5.97\n90 106 90\nCr 0.500 0.000 0.500\nCr -0.000 0.500 0.500\nCu 0.000 0.000 0.000\nCu 0.500 0.500 -0.000\nO 0.108 0.000 0.325\nO 0.892 0.000 0.675\nO 0.608 0.500 0.325\nO 0.392 0.500 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28783", "output": "3.35 3.35 35.32\n90 89 120\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.527\nMo 0.333 0.667 0.090\nMo 0.333 0.667 0.473\nMo 0.667 0.333 0.276\nW 0.667 0.333 0.664\nSe 0.333 0.667 0.323\nSe 0.666 0.333 0.043\nSe 0.666 0.333 0.137\nSe 0.333 0.667 0.229\nS 0.334 0.667 0.707\nS 0.334 0.667 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTiPCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.27), 322 cm-1(0.59), 442 cm-1(0.38), 623 cm-1(0.08), 724 cm-1(0.19), 945 cm-1(1.0), 1116 cm-1(0.59), 1206 cm-1(0.16), 1668 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44556", "output": "5.24 6.36 9.31\n90 81 90\nK 0.907 0.640 0.154\nK 0.093 0.140 0.846\nTi 0.264 0.231 0.338\nTi 0.736 0.731 0.662\nP 0.296 0.734 0.439\nP 0.704 0.234 0.561\nC 0.474 0.239 0.084\nC 0.526 0.739 0.916\nO 0.399 0.747 0.803\nO 0.735 0.428 0.656\nO 0.739 0.041 0.655\nO 0.089 0.738 0.575\nO 0.435 0.233 0.512\nO 0.565 0.733 0.488\nO 0.601 0.247 0.197\nO 0.261 0.541 0.345\nO 0.265 0.928 0.344\nO 0.783 0.738 0.870\nO 0.217 0.238 0.130\nO 0.430 0.732 0.045\nO 0.911 0.238 0.425\nO 0.570 0.232 -0.045"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 156.\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-22644", "output": "3.10 3.10 25.37\n90 90 120\nSi 0.667 0.333 0.200\nSi 0.333 0.667 0.100\nSi 0.667 0.333 0.800\nSi 0.333 0.667 0.900\nSi 0.000 0.000 0.700\nSi 0.333 0.667 0.500\nSi 0.667 0.333 0.600\nSi 0.000 0.000 0.300\nSi 0.667 0.333 0.400\nSi 0.000 0.000 1.000\nC 0.000 0.000 0.375\nC 0.000 0.000 0.775\nC 0.000 0.000 0.075\nC 0.667 0.333 0.675\nC 0.667 0.333 0.275\nC 0.333 0.667 0.175\nC 0.333 0.667 0.575\nC 0.667 0.333 0.475\nC 0.333 0.667 0.975\nC 0.667 0.333 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Te4Pb.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 90 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29975", "output": "14.42 14.42 14.42\n17 17 17\nBi 0.427 0.427 0.427\nBi 0.573 0.573 0.573\nTe 0.134 0.134 0.134\nTe 0.287 0.287 0.287\nTe 0.713 0.713 0.713\nTe 0.866 0.866 0.866\nPb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.23), 251 cm-1(0.23), 322 cm-1(1.0), 593 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61514", "output": "5.40 5.40 5.40\n54 54 54\nLi 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.759 0.396 0.091\nF 0.396 0.091 0.759\nF 0.091 0.759 0.396\nF 0.241 0.604 0.909\nF 0.604 0.909 0.241\nF 0.909 0.241 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.7), 261 cm-1(0.92), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3420", "output": "5.90 5.90 7.08\n114 114 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nS 0.867 0.875 0.250\nS 0.625 0.133 0.750\nS 0.383 0.375 0.250\nS 0.125 0.617 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 462 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8029", "output": "4.02 4.02 4.02\n90 90 90\nBa 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbTe3O12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.8), 241 cm-1(0.49), 402 cm-1(0.56), 533 cm-1(0.42), 633 cm-1(1.0), 653 cm-1(0.59), 704 cm-1(0.83), 784 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50745", "output": "5.06 5.32 7.35\n94 90 89\nLi 0.498 0.925 0.788\nSb 0.999 0.006 0.006\nTe 0.003 0.004 0.497\nTe 0.499 0.501 0.002\nTe 0.501 0.498 0.494\nO 0.676 0.190 0.928\nO 0.321 0.182 0.427\nO 0.816 0.319 0.570\nO 0.180 0.335 0.066\nO 0.368 0.522 0.745\nO 0.801 0.692 0.925\nO 0.859 0.002 0.257\nO 0.187 0.686 0.425\nO 0.684 0.819 0.567\nO 0.334 0.829 0.052\nO 0.645 0.502 0.249\nO 0.136 0.011 0.744"}, {"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: 30 cm-1(0.31), 161 cm-1(0.16), 231 cm-1(0.18), 332 cm-1(0.58), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28581", "output": "3.41 3.41 38.55\n90 90 120\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\nMo 0.667 0.333 0.658\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282\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: KAuF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.13), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3180", "output": "5.02 5.02 5.02\n98 98 98\nK 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.722 0.073 0.722\nF 0.073 0.722 0.722\nF 0.278 0.278 0.927\nF 0.927 0.278 0.278\nF 0.278 0.927 0.278\nF 0.722 0.722 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3AsO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.33), 382 cm-1(0.47), 744 cm-1(0.87), 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50351", "output": "5.58 6.09 7.07\n90 90 90\nNa 0.509 0.846 0.000\nNa 0.007 0.675 0.244\nNa 0.507 0.325 0.256\nNa 0.009 0.154 0.500\nNa 0.507 0.325 0.744\nNa 0.007 0.675 0.756\nAs 0.997 0.177 0.000\nAs 0.497 0.823 0.500\nO 0.096 0.908 0.000\nO 0.689 0.183 0.000\nO 0.598 0.689 0.299\nO 0.098 0.311 0.201\nO 0.189 0.817 0.500\nO 0.596 0.092 0.500\nO 0.098 0.311 0.799\nO 0.598 0.689 0.701"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.46), 342 cm-1(0.23), 392 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28640", "output": "3.35 3.35 39.53\n89 90 120\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.518\nMo 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.281\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.701\nSe 0.333 0.667 0.239\nSe 0.333 0.667 0.616\nS 0.667 0.333 0.056\nS 0.667 0.333 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.26), 211 cm-1(0.24), 261 cm-1(0.54), 322 cm-1(1.0), 412 cm-1(0.12), 523 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12235", "output": "5.52 5.52 5.52\n56 56 56\nTi 0.500 0.500 0.500\nTi -0.000 -0.000 -0.000\nMn 0.780 0.780 0.780\nMn 0.280 0.280 0.280\nO 0.611 0.219 0.857\nO 0.219 0.857 0.611\nO 0.857 0.611 0.219\nO 0.357 0.719 0.111\nO 0.111 0.357 0.719\nO 0.719 0.111 0.357"}, {"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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29042", "output": "3.40 3.40 38.68\n90 90 120\nTe 0.667 0.333 0.046\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.518\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.325\nSe 0.333 0.667 0.239\nS 0.333 0.667 0.696\nS 0.333 0.667 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnH8C4I4.\nThe space group number is: 114.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.15), 452 cm-1(0.43), 573 cm-1(0.32), 623 cm-1(0.54), 663 cm-1(1.0), 985 cm-1(0.15), 1045 cm-1(0.37), 1347 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33344", "output": "9.33 9.33 7.30\n90 90 90\nSn 0.000 0.000 0.500\nSn 0.500 0.500 0.000\nH 0.298 0.534 0.724\nH 0.702 0.466 0.724\nH 0.798 0.966 0.776\nH 0.466 0.298 0.276\nH 0.966 0.202 0.224\nH 0.534 0.702 0.276\nH 0.034 0.798 0.224\nH 0.202 0.034 0.776\nH 0.241 0.157 0.591\nH 0.741 0.343 0.909\nH 0.759 0.843 0.591\nH 0.343 0.259 0.091\nH 0.843 0.241 0.409\nH 0.657 0.741 0.091\nH 0.157 0.759 0.409\nH 0.259 0.657 0.909\nC 0.344 0.607 0.827\nC 0.156 0.107 0.673\nC 0.656 0.393 0.827\nC 0.844 0.893 0.673\nC 0.393 0.344 0.173\nC 0.607 0.656 0.173\nC 0.107 0.844 0.327\nC 0.893 0.156 0.327\nI 0.059 0.281 0.826\nI 0.281 0.941 0.174\nI 0.781 0.559 0.326\nI 0.719 0.059 0.174\nI 0.219 0.441 0.326\nI 0.941 0.719 0.826\nI 0.559 0.219 0.674\nI 0.441 0.781 0.674"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnCrF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.18), 251 cm-1(0.19), 281 cm-1(0.16), 362 cm-1(0.22), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34408", "output": "9.06 9.06 4.96\n90 90 120\nNa 0.368 -0.000 0.000\nNa 0.632 0.632 0.000\nNa -0.000 0.368 0.000\nMn 0.700 -0.000 0.500\nMn -0.000 0.700 0.500\nMn 0.300 0.300 0.500\nCr 0.333 0.667 0.497\nCr 0.000 0.000 0.000\nCr 0.667 0.333 0.503\nF 0.798 0.897 0.225\nF 0.130 0.591 0.284\nF 0.202 0.099 0.775\nF 0.897 0.798 0.775\nF 0.901 0.103 0.775\nF 0.103 0.901 0.225\nF 0.099 0.202 0.225\nF 0.539 0.409 0.716\nF 0.767 0.541 0.290\nF 0.870 0.461 0.716\nF 0.459 0.226 0.290\nF 0.461 0.870 0.284\nF 0.774 0.233 0.290\nF 0.233 0.774 0.710\nF 0.226 0.459 0.710\nF 0.541 0.767 0.710\nF 0.591 0.130 0.716\nF 0.409 0.539 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Ir.\nThe space group number is: 164.\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-602", "output": "3.98 3.98 5.53\n90 90 120\nTe 0.333 0.667 0.252\nTe 0.667 0.333 0.748\nIr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNdO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 302 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1573", "output": "6.88 6.88 6.88\n30 30 30\nRb 0.000 0.000 0.000\nNd 0.500 0.500 0.500\nO 0.772 0.772 0.772\nO 0.228 0.228 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlGaN2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.09), 563 cm-1(1.0), 603 cm-1(0.87), 653 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36201", "output": "3.17 3.17 4.46\n90 90 90\nAl 0.500 0.500 0.500\nGa 0.000 0.000 0.000\nN 0.500 0.000 0.262\nN 0.000 0.500 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.21), 181 cm-1(0.64), 231 cm-1(0.38), 432 cm-1(1.0), 543 cm-1(0.95), 563 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52261", "output": "3.52 4.63 4.63\n87 84 84\nLi 0.499 0.498 0.996\nAg 0.999 0.998 0.496\nF 0.999 0.692 0.801\nF 0.442 0.788 0.286\nF 0.556 0.207 0.707\nF -0.001 0.303 0.192"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Sc2O5.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.08), 161 cm-1(0.17), 281 cm-1(1.0), 432 cm-1(0.3), 724 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40246", "output": "4.17 4.17 8.27\n90 90 90\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.500\nSc 0.500 0.500 0.261\nSc 0.500 0.500 0.739\nO 0.500 0.000 0.221\nO 0.500 0.000 0.779\nO 0.000 0.500 0.221\nO 0.000 0.500 0.779\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CCl2F2.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 804 cm-1(1.0), 975 cm-1(0.57), 1015 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5185", "output": "5.10 5.64 7.82\n81 70 63\nC 0.003 0.000 0.000\nC 0.753 0.500 0.500\nCl 0.294 0.730 0.072\nCl 0.095 0.270 0.928\nCl 0.774 0.770 0.572\nCl 0.116 0.230 0.428\nF 0.952 0.921 0.862\nF 0.736 0.079 0.138\nF 0.623 0.579 0.362\nF 0.565 0.421 0.638"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCuC2.\nThe space group number is: 131.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.57), 281 cm-1(1.0), 653 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8087", "output": "4.93 4.93 8.15\n90 90 90\nRb 0.000 0.000 0.750\nRb 0.000 0.000 0.250\nCu 0.500 0.500 0.000\nCu 0.500 0.500 0.500\nC 0.873 0.500 0.500\nC 0.500 0.873 0.000\nC 0.127 0.500 0.500\nC 0.500 0.127 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThI2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12085", "output": "3.96 3.96 32.19\n90 90 120\nTh 0.667 0.333 0.750\nTh 0.333 0.667 0.250\nTh 0.000 0.000 0.500\nTh 0.000 0.000 0.000\nI 0.333 0.667 0.429\nI 0.667 0.333 0.929\nI 0.667 0.333 0.571\nI 0.333 0.667 0.071\nI 0.000 0.000 0.179\nI 0.000 0.000 0.679\nI 0.000 0.000 0.821\nI 0.000 0.000 0.321"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3S2F2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.36), 121 cm-1(1.0), 141 cm-1(0.98), 312 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10141", "output": "7.13 7.13 7.13\n109 109 109\nHg 0.750 0.922 0.172\nHg 0.328 0.250 0.578\nHg 0.578 0.328 0.250\nHg 0.172 0.750 0.922\nHg 0.922 0.172 0.750\nHg 0.250 0.578 0.328\nS 0.920 0.500 0.000\nS 0.500 -0.000 0.920\nS 0.580 0.580 0.580\nS -0.000 0.920 0.500\nF 0.432 0.500 0.000\nF 0.500 -0.000 0.432\nF -0.000 0.432 0.500\nF 0.068 0.068 0.068"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeSiO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.19), 472 cm-1(0.18), 563 cm-1(0.16), 824 cm-1(1.0), 894 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45827", "output": "5.04 6.36 10.74\n90 90 90\nLi 0.260 0.232 0.838\nLi 0.760 0.268 0.162\nLi 0.760 0.732 0.662\nLi 0.260 0.768 0.338\nFe 0.261 0.529 0.084\nFe 0.261 0.471 0.584\nFe 0.761 0.971 0.915\nFe 0.761 0.029 0.415\nSi 0.764 0.229 0.673\nSi 0.764 0.771 0.173\nSi 0.264 0.729 0.826\nSi 0.264 0.271 0.326\nO 0.589 0.243 0.325\nO 0.650 0.201 0.817\nO 0.130 0.057 0.387\nO 0.692 0.019 0.588\nO 0.692 0.981 0.088\nO 0.130 0.943 0.887\nO 0.650 0.799 0.317\nO 0.192 0.481 0.412\nO 0.089 0.743 0.174\nO 0.150 0.701 0.683\nO 0.630 0.557 0.113\nO 0.192 0.519 0.912\nO 0.089 0.257 0.674\nO 0.630 0.443 0.613\nO 0.589 0.757 0.825\nO 0.150 0.299 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2SiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.24), 432 cm-1(0.3), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2400", "output": "5.98 5.98 5.98\n60 60 60\nTl 0.750 0.750 0.750\nTl 0.250 0.250 0.250\nSi 0.000 0.000 0.000\nF 0.204 0.796 0.796\nF 0.204 0.796 0.204\nF 0.796 0.204 0.796\nF 0.796 0.204 0.204\nF 0.796 0.796 0.204\nF 0.204 0.204 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCuB2O5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.08), 241 cm-1(0.07), 362 cm-1(0.19), 683 cm-1(0.13), 804 cm-1(0.06), 1126 cm-1(0.76), 1256 cm-1(1.0), 1276 cm-1(0.67), 1296 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34252", "output": "4.02 5.65 5.65\n109 93 93\nBa 0.000 0.996 0.004\nCu 0.500 0.407 0.593\nB 0.401 0.871 0.486\nB 0.599 0.514 0.129\nO 0.500 0.762 0.238\nO 0.535 0.334 0.236\nO 0.465 0.764 0.666\nO 0.238 0.083 0.539\nO 0.762 0.461 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P4S5.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.65), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4531", "output": "6.41 10.91 6.65\n90 115 90\nP 0.279 0.750 0.329\nP 0.721 0.250 0.671\nP 0.872 0.750 0.767\nP 0.128 0.250 0.233\nP 0.416 0.857 0.852\nP 0.584 0.357 0.148\nP 0.584 0.143 0.148\nP 0.416 0.643 0.852\nS 0.784 0.397 0.492\nS 0.216 0.897 0.508\nS 0.766 0.603 0.915\nS 0.234 0.103 0.085\nS 0.643 0.750 0.414\nS 0.766 0.897 0.915\nS 0.357 0.250 0.586\nS 0.784 0.103 0.492\nS 0.234 0.397 0.085\nS 0.216 0.603 0.508"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4Al6SO16.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.07), 382 cm-1(0.39), 613 cm-1(0.19), 663 cm-1(0.08), 834 cm-1(1.0), 1075 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49182", "output": "8.13 8.13 8.13\n109 109 109\nSr 0.389 0.389 0.389\nSr 0.611 0.000 0.000\nSr 0.000 0.000 0.611\nSr -0.000 0.611 -0.000\nAl 0.500 0.250 0.750\nAl 0.250 0.500 0.750\nAl 0.250 0.750 0.500\nAl 0.750 0.500 0.250\nAl 0.500 0.750 0.250\nAl 0.750 0.250 0.500\nS 0.000 0.000 0.000\nO 0.603 0.305 0.603\nO 0.183 0.000 0.000\nO 0.397 0.000 0.702\nO 0.817 0.817 0.817\nO -0.000 0.397 0.702\nO 0.298 0.298 0.695\nO -0.000 0.702 0.397\nO 0.397 0.702 -0.000\nO 0.695 0.298 0.298\nO 0.702 0.397 0.000\nO 0.603 0.603 0.305\nO 0.305 0.603 0.603\nO 0.702 0.000 0.397\nO 0.298 0.695 0.298\nO -0.000 0.183 -0.000\nO 0.000 0.000 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2CO3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.17), 683 cm-1(0.09), 764 cm-1(0.06), 945 cm-1(0.3), 1286 cm-1(0.74), 1508 cm-1(0.4), 1608 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32138", "output": "4.20 4.20 6.63\n90 90 93\nH 0.432 0.568 0.208\nH 0.432 0.568 0.792\nH 0.068 0.932 0.708\nH 0.068 0.932 0.292\nC 0.407 0.593 0.500\nC 0.093 0.907 0.000\nO 0.201 0.799 0.500\nO 0.299 0.701 0.000\nO 0.525 0.475 0.335\nO 0.525 0.475 0.665\nO 0.975 0.025 0.835\nO 0.975 0.025 0.165"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.2), 171 cm-1(0.2), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29052", "output": "3.57 3.57 38.06\n90 89 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.470\nW 0.667 0.333 0.282"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SnO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.18), 121 cm-1(0.25), 231 cm-1(0.34), 302 cm-1(0.3), 432 cm-1(1.0), 462 cm-1(0.65), 553 cm-1(0.24), 633 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50821", "output": "6.53 6.53 5.83\n90 90 110\nRb 0.483 0.805 0.248\nRb 0.195 0.517 0.748\nRb 0.517 0.195 0.748\nRb 0.805 0.483 0.248\nSn 0.912 0.912 0.740\nSn 0.088 0.088 0.240\nO 0.134 0.880 0.493\nO 0.120 0.866 0.993\nO 0.651 0.651 0.719\nO 0.349 0.349 0.219\nO 0.866 0.120 0.993\nO 0.880 0.134 0.493"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.11), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28720", "output": "3.22 3.22 34.09\n90 90 119\nMo 0.333 0.667 0.093\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.655\nW 0.333 0.667 0.472\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.232\nS 0.333 0.667 0.700\nS 0.667 0.333 0.048\nS 0.667 0.333 0.426\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2SeO2.\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(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46084", "output": "6.61 6.61 6.61\n146 146 48\nDy 0.345 0.345 -0.000\nDy 0.655 0.655 0.000\nSe 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 503 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35835", "output": "3.82 3.82 5.87\n90 90 119\nCe 0.667 0.333 0.250\nCe 0.333 0.667 0.750\nO 0.667 0.333 0.749\nO 0.333 0.667 0.251\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: ScF3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.21), 241 cm-1(0.89), 261 cm-1(0.63), 372 cm-1(0.2), 482 cm-1(0.62), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51410", "output": "4.32 4.33 3.84\n107 124 57\nSc -0.012 0.000 -0.023\nF 0.396 0.160 0.448\nF 0.052 0.840 0.448\nF 0.563 0.500 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiBr2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.58), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2026", "output": "6.40 6.40 6.40\n33 33 33\nNi 0.000 0.000 0.000\nBr 0.255 0.255 0.255\nBr 0.745 0.745 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSe.\nThe space group number is: 216.\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-1774", "output": "4.21 4.21 4.21\n60 60 60\nMg 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: Te2MoW3Se4S2.\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-29047", "output": "3.35 3.35 35.16\n89 90 120\nTe 0.667 0.333 0.034\nTe 0.667 0.333 0.142\nMo 0.333 0.667 0.088\nW 0.333 0.667 0.474\nW 0.667 0.333 0.286\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.334\nSe 0.667 0.333 0.426\nSe 0.667 0.333 0.522\nSe 0.333 0.667 0.239\nS 0.333 0.667 0.698\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBr2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 291 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2068", "output": "3.85 3.85 6.24\n90 90 120\nMg 0.000 0.000 0.000\nBr 0.333 0.667 0.241\nBr 0.667 0.333 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be3N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 794 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36670", "output": "2.82 2.82 4.67\n90 90 120\nBe 0.000 0.000 0.000\nBe 0.667 0.333 0.649\nBe 0.333 0.667 0.351\nN 0.333 0.667 0.747\nN 0.667 0.333 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBrO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 362 cm-1(1.0), 482 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12166", "output": "10.10 10.10 10.10\n21 21 21\nHo 0.119 0.119 0.119\nHo 0.881 0.881 0.881\nBr 0.387 0.387 0.387\nBr 0.613 0.613 0.613\nO 0.805 0.805 0.805\nO 0.195 0.195 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CdTe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.27), 251 cm-1(0.96), 271 cm-1(1.0), 302 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2670", "output": "6.23 6.23 7.41\n114 114 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 0.000\nCd 0.000 0.000 0.000\nTe 0.414 0.391 0.277\nTe 0.114 0.586 0.723\nTe 0.609 0.137 0.723\nTe 0.863 0.886 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2S.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 251 cm-1(1.0), 281 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57560", "output": "4.23 7.37 4.23\n90 111 90\nAg 0.500 0.542 0.500\nAg 0.884 0.292 0.116\nAg 0.116 0.792 0.884\nAg 0.500 0.042 0.500\nS 0.275 0.292 0.725\nS 0.725 0.792 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B5H9.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 573 cm-1(0.09), 623 cm-1(0.24), 894 cm-1(0.43), 915 cm-1(0.28), 1467 cm-1(1.0), 1910 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33315", "output": "5.60 5.60 5.60\n102 102 124\nB 0.234 0.234 0.000\nB 0.198 0.018 0.181\nB 0.837 0.018 0.819\nB 0.018 0.198 0.181\nB 0.018 0.837 0.819\nH 0.464 0.464 0.000\nH 0.396 0.048 0.349\nH 0.699 0.048 0.651\nH 0.048 0.396 0.349\nH 0.048 0.699 0.651\nH 0.982 0.707 -0.000\nH 0.707 0.982 -0.000\nH 0.707 0.707 0.725\nH 0.982 0.982 0.275"}, {"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: 241 cm-1(0.49), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28758", "output": "3.23 3.23 32.88\n90 90 119\nMo 0.333 0.667 0.090\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.469\nW 0.666 0.333 0.665\nSe 0.333 0.666 0.717\nSe 0.333 0.666 0.613\nS 0.333 0.667 0.327\nS 0.667 0.333 0.043\nS 0.667 0.333 0.421\nS 0.667 0.334 0.137\nS 0.667 0.334 0.516\nS 0.333 0.667 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 452 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34138", "output": "3.19 12.47 3.19\n90 119 90\nMo 0.333 0.750 0.667\nMo 0.667 0.250 0.333\nS 0.333 0.376 0.667\nS 0.667 0.876 0.333\nS 0.667 0.624 0.333\nS 0.333 0.124 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrGeTe3.\nThe space group number is: 148.\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-12013", "output": "7.95 7.95 7.95\n51 51 51\nCr 0.334 0.334 0.334\nCr 0.666 0.666 0.666\nGe 0.059 0.059 0.059\nGe 0.941 0.941 0.941\nTe 0.919 0.542 0.288\nTe 0.288 0.919 0.542\nTe 0.542 0.288 0.919\nTe 0.081 0.458 0.712\nTe 0.712 0.081 0.458\nTe 0.458 0.712 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGaGeH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.08), 814 cm-1(1.0), 1085 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37304", "output": "4.24 4.24 4.99\n90 90 120\nSr 0.000 0.000 0.999\nGa 0.667 0.333 0.558\nGe 0.333 0.667 0.435\nH 0.667 0.333 0.913"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.42), 251 cm-1(0.42), 372 cm-1(1.0), 432 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7753", "output": "3.78 3.78 6.57\n90 90 120\nHo 0.667 0.333 0.718\nHo 0.333 0.667 0.282\nS 0.000 0.000 0.000\nO 0.667 0.333 0.370\nO 0.333 0.667 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.39), 191 cm-1(0.25), 211 cm-1(0.32), 251 cm-1(0.27), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2772", "output": "4.96 4.96 4.96\n97 97 97\nBa 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nF 0.432 0.840 0.730\nF 0.840 0.730 0.432\nF 0.270 0.568 0.160\nF 0.160 0.270 0.568\nF 0.568 0.160 0.270\nF 0.730 0.432 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlZnF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.12), 151 cm-1(1.0), 352 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36988", "output": "4.16 4.16 4.16\n89 89 89\nTl 0.988 0.000 0.998\nZn 0.488 0.500 0.498\nF 0.488 -0.000 0.498\nF 0.988 0.500 0.498\nF 0.488 0.500 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCl3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.86), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18357", "output": "6.79 6.79 6.79\n52 52 52\nTi 0.667 0.667 0.667\nTi 0.333 0.333 0.333\nCl 0.578 0.920 0.262\nCl 0.920 0.262 0.578\nCl 0.738 0.422 0.080\nCl 0.080 0.738 0.422\nCl 0.422 0.080 0.738\nCl 0.262 0.578 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 452 cm-1(1.0), 492 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22560", "output": "3.16 5.46 5.46\n67 73 73\nK 0.176 0.324 0.324\nK 0.824 0.676 0.676\nPd 0.000 0.000 0.000\nO 0.500 0.221 0.779\nO 0.500 0.779 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2AuI.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.35), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-80243", "output": "13.21 10.83 10.83\n54 52 52\nRb 0.742 -0.000 0.000\nRb 0.258 0.000 -0.000\nAu 0.500 -0.000 0.000\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgO2.\nThe space group number is: 53.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.09), 382 cm-1(0.13), 432 cm-1(0.5), 543 cm-1(0.43), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36784", "output": "3.68 4.70 5.39\n90 90 90\nLi 0.500 0.500 0.500\nLi 0.000 0.500 0.000\nAg 0.000 0.000 0.500\nAg 0.500 0.000 0.000\nO 0.250 0.750 0.250\nO 0.250 0.750 0.750\nO 0.750 0.250 0.250\nO 0.750 0.250 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.16), 121 cm-1(1.0), 151 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37118", "output": "4.34 4.34 8.08\n74 74 60\nPr 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.738 0.738 0.786\nSe 0.262 0.262 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe2S4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.96), 392 cm-1(0.16), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28538", "output": "3.24 3.24 27.83\n90 90 120\nMo 0.333 0.667 0.116\nMo 0.333 0.667 0.578\nW 0.667 0.333 0.347\nSe 0.333 0.666 0.409\nSe 0.333 0.666 0.285\nS 0.667 0.333 0.060\nS 0.667 0.333 0.523\nS 0.667 0.333 0.171\nS 0.667 0.333 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 241 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29325", "output": "9.50 9.50 9.50\n22 22 22\nY 0.218 0.218 0.218\nY 0.782 0.782 0.782\nCl 0.387 0.387 0.387\nCl 0.613 0.613 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 224.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.17), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28392", "output": "3.81 3.81 3.81\n89 90 90\nSi 0.809 0.111 0.918\nSi 0.309 0.611 0.418\nO 0.559 0.861 0.668\nO 0.059 0.861 0.168\nO 0.559 0.361 0.168\nO 0.059 0.361 0.668"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaSiHO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 171 cm-1(0.19), 271 cm-1(0.55), 392 cm-1(0.17), 442 cm-1(0.5), 734 cm-1(0.5), 824 cm-1(0.46), 874 cm-1(0.94), 905 cm-1(1.0), 1095 cm-1(0.09), 1317 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36725", "output": "5.58 7.47 5.63\n90 118 90\nK 0.357 0.766 0.721\nK 0.643 0.266 0.279\nCa 0.995 0.513 0.006\nCa 0.005 0.013 0.994\nSi 0.679 0.755 0.372\nSi 0.321 0.255 0.628\nH 0.964 0.998 0.465\nH 0.036 0.498 0.535\nO 0.345 0.764 0.213\nO 0.655 0.264 0.787\nO 0.813 0.760 0.704\nO 0.187 0.260 0.296\nO 0.805 0.588 0.277\nO 0.195 0.088 0.723\nO 0.811 0.938 0.291\nO 0.189 0.438 0.709"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaSb.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.21), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3057", "output": "5.35 5.35 8.45\n90 90 90\nRb 0.000 0.500 0.635\nRb 0.500 0.000 0.365\nCa 0.000 0.000 0.000\nCa 0.500 0.500 0.000\nSb 0.500 0.000 0.802\nSb 0.000 0.500 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3ClO.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.13), 141 cm-1(0.36), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53363", "output": "5.26 10.03 7.09\n44 90 90\nK 0.000 0.178 0.500\nK 0.000 0.677 0.131\nK 0.000 0.308 0.869\nK 0.500 0.493 -0.000\nK 0.500 0.993 0.000\nK 0.000 0.808 0.500\nCl 0.500 0.492 0.500\nCl 0.500 -0.007 0.500\nO 0.000 0.993 0.000\nO 0.000 0.493 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmOF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 392 cm-1(0.73), 462 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2967", "output": "6.88 6.88 6.88\n33 33 33\nSm 0.758 0.758 0.758\nSm 0.242 0.242 0.242\nO 0.878 0.878 0.878\nO 0.122 0.122 0.122\nF 0.370 0.370 0.370\nF 0.630 0.630 0.630"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2S7.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.06), 372 cm-1(0.25), 452 cm-1(0.38), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32143", "output": "6.06 6.49 11.06\n82 90 85\nP 0.055 0.173 0.065\nP 0.631 0.799 0.495\nP 0.369 0.201 0.505\nP 0.945 0.827 0.935\nS 0.149 0.769 0.784\nS 0.374 0.991 0.789\nS 0.241 0.254 0.679\nS 0.726 0.564 0.614\nS 0.717 0.100 0.531\nS 0.283 0.900 0.469\nS 0.759 0.746 0.321\nS 0.842 0.154 0.911\nS 0.626 0.009 0.211\nS 0.851 0.231 0.216\nS 0.158 0.846 0.089\nS 0.285 0.365 0.049\nS 0.274 0.436 0.386\nS 0.715 0.635 0.951"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBiS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.2), 131 cm-1(1.0), 221 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2071", "output": "8.05 8.05 8.05\n30 30 30\nRb 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nS 0.265 0.265 0.265\nS 0.735 0.735 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHS.\nThe space group number is: 11.\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-52872", "output": "4.50 5.15 6.85\n90 102 90\nRb 0.767 0.750 0.238\nRb 0.233 0.250 0.762\nH 0.472 0.750 0.603\nH 0.528 0.250 0.397\nS 0.738 0.750 0.740\nS 0.262 0.250 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V4O5F7.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.1), 261 cm-1(0.25), 392 cm-1(0.19), 472 cm-1(0.41), 533 cm-1(0.36), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48382", "output": "5.34 5.07 7.26\n90 94 90\nV 0.469 0.469 0.756\nV 0.531 0.469 0.244\nV 0.956 0.971 0.757\nV 0.044 0.971 0.243\nO 0.297 0.215 0.802\nO 0.703 0.215 0.198\nO 0.309 0.813 0.299\nO 0.691 0.813 0.701\nO 0.000 0.909 0.000\nF 0.000 0.103 0.500\nF 0.198 0.312 0.196\nF 0.802 0.312 0.804\nF 0.500 0.391 0.500\nF 0.500 0.627 0.000\nF 0.189 0.705 0.690\nF 0.811 0.705 0.310"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiCCl3F3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 503 cm-1(0.23), 603 cm-1(1.0), 1015 cm-1(0.64), 1055 cm-1(0.77), 1136 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32414", "output": "6.09 7.41 7.41\n76 87 87\nSi 0.677 0.811 0.811\nSi 0.323 0.189 0.189\nC 0.250 0.353 0.353\nC 0.750 0.647 0.647\nCl 0.344 0.832 0.832\nCl 0.191 0.307 0.940\nCl 0.809 0.693 0.060\nCl 0.809 0.060 0.693\nCl 0.656 0.168 0.168\nCl 0.191 0.940 0.307\nF 0.669 0.474 0.714\nF 0.669 0.714 0.474\nF 0.026 0.375 0.375\nF 0.331 0.286 0.526\nF 0.974 0.625 0.625\nF 0.331 0.526 0.286"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHS.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.33), 171 cm-1(1.0), 332 cm-1(0.06), 452 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51406", "output": "3.90 4.46 5.93\n90 99 90\nNa 0.764 0.750 0.233\nNa 0.236 0.250 0.767\nH 0.447 0.750 0.605\nH 0.553 0.250 0.395\nS 0.756 0.750 0.749\nS 0.244 0.250 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2CO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.26), 724 cm-1(0.12), 1095 cm-1(0.28), 1236 cm-1(0.21), 1266 cm-1(0.3), 1367 cm-1(0.21), 1558 cm-1(1.0), 1658 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57823", "output": "3.46 5.35 10.15\n90 90 90\nH 0.069 0.328 0.603\nH 0.536 0.353 0.359\nH 0.964 0.353 0.859\nH 0.036 0.853 0.141\nH 0.569 0.828 0.897\nH 0.931 0.828 0.397\nH 0.431 0.328 0.103\nH 0.464 0.853 0.641\nC 0.685 0.667 0.842\nC 0.815 0.667 0.342\nC 0.185 0.167 0.658\nC 0.315 0.167 0.158\nO 0.650 0.645 0.721\nO 0.643 0.500 0.416\nO 0.350 0.145 0.279\nO 0.143 -0.000 0.084\nO 0.150 0.145 0.779\nO 0.357 -0.000 0.584\nO 0.857 0.500 0.916\nO 0.850 0.645 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.4), 281 cm-1(1.0), 362 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28650", "output": "3.26 3.26 34.56\n89 90 120\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.472\nW 0.667 0.333 0.279\nW 0.667 0.333 0.658\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 0.230\nS 0.333 0.667 0.703\nS 0.667 0.333 0.049\nS 0.667 0.333 0.138\nS 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeF3.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.59), 261 cm-1(0.36), 312 cm-1(1.0), 352 cm-1(0.68), 392 cm-1(0.84), 442 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43790", "output": "2.89 4.95 7.66\n90 100 90\nLi 0.481 0.005 0.454\nLi 0.525 0.505 0.545\nFe 0.836 0.477 0.165\nFe 0.171 0.977 0.835\nF 0.729 0.726 0.951\nF 0.278 0.226 0.049\nF 0.951 0.252 0.395\nF 0.056 0.752 0.605\nF 0.605 0.208 0.703\nF 0.402 0.708 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2Bi6O11.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.11), 161 cm-1(0.32), 191 cm-1(1.0), 251 cm-1(0.33), 291 cm-1(0.53), 332 cm-1(0.45), 382 cm-1(0.5), 432 cm-1(0.6), 492 cm-1(0.79), 563 cm-1(0.07), 653 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29958", "output": "4.48 4.55 31.29\n124 125 92\nBa 0.087 0.126 0.268\nBa -0.087 0.874 0.107\nBi 0.019 0.101 0.886\nBi 0.034 0.048 0.760\nBi 0.071 0.027 0.379\nBi -0.034 -0.048 0.615\nBi -0.019 -0.101 0.489\nBi -0.071 -0.027 -0.004\nO 0.555 0.455 0.257\nO 0.504 0.033 0.361\nO 0.249 -0.394 0.395\nO 0.268 0.572 0.538\nO 0.000 0.500 0.688\nO 0.136 0.875 0.817\nO 0.751 0.394 0.980\nO 0.445 0.545 0.118\nO 0.732 0.428 0.837\nO -0.136 0.125 0.558\nO 0.496 0.967 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl2O2.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 523 cm-1(1.0), 1106 cm-1(0.26), 1317 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5521", "output": "5.70 5.79 7.84\n79 68 60\nS 0.250 0.500 0.500\nS -0.000 -0.000 0.000\nCl 0.378 0.785 0.412\nCl 0.039 0.285 0.088\nCl 0.412 0.715 0.912\nCl 0.574 0.215 0.588\nO -0.000 0.602 0.656\nO 0.906 0.102 0.844\nO 0.257 0.398 0.344\nO 0.851 0.898 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Br.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 90 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4186", "output": "4.07 13.24 15.02\n90 90 90\nTe 0.750 0.058 0.708\nTe 0.250 0.236 0.926\nTe 0.750 0.764 0.074\nTe 0.750 0.736 0.574\nTe 0.250 0.264 0.426\nTe 0.250 0.917 0.087\nTe 0.250 0.583 0.587\nTe 0.750 0.417 0.413\nTe 0.750 0.083 0.913\nTe 0.750 0.706 0.819\nTe 0.750 0.794 0.319\nTe 0.250 0.206 0.681\nTe 0.750 0.442 0.208\nTe 0.250 0.558 0.792\nTe 0.250 0.942 0.292\nTe 0.250 0.294 0.181\nBr 0.250 0.602 0.056\nBr 0.750 0.123 0.165\nBr 0.250 0.877 0.835\nBr 0.250 0.623 0.335\nBr 0.750 0.377 0.665\nBr 0.750 0.102 0.444\nBr 0.250 0.898 0.556\nBr 0.750 0.398 0.944"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbCl5.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.31), 332 cm-1(0.72), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5218", "output": "7.37 7.37 7.89\n90 90 120\nSb 0.667 0.333 0.250\nSb 0.333 0.667 0.750\nCl 0.301 0.150 0.250\nCl 0.150 0.850 0.750\nCl 0.333 0.667 0.052\nCl 0.667 0.333 0.552\nCl 0.667 0.333 0.948\nCl 0.333 0.667 0.448\nCl 0.699 0.850 0.750\nCl 0.850 0.150 0.250\nCl 0.850 0.699 0.250\nCl 0.150 0.301 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28782", "output": "3.35 3.35 34.48\n89 90 120\nTe 0.333 0.667 0.717\nTe 0.334 0.667 0.607\nMo 0.333 0.666 0.092\nMo 0.667 0.333 0.283\nMo 0.667 0.334 0.662\nW 0.333 0.667 0.467\nSe 0.333 0.666 0.331\nSe 0.666 0.333 0.043\nSe 0.666 0.333 0.140\nSe 0.334 0.667 0.234\nS 0.667 0.334 0.422\nS 0.667 0.333 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3TeO8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.08), 643 cm-1(1.0), 693 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43094", "output": "5.41 5.31 7.37\n84 85 74\nTi 0.879 0.011 0.881\nTi 0.614 0.494 0.373\nTi 0.398 0.011 0.623\nTe 0.188 0.396 0.117\nO 0.040 0.662 0.935\nO 0.955 0.513 0.318\nO 0.539 0.064 0.828\nO 0.520 0.183 0.420\nO 0.504 0.667 0.581\nO 0.408 0.639 0.193\nO 0.050 0.107 0.671\nO 0.904 0.206 0.060"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2Se.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12179", "output": "3.39 3.39 10.13\n90 90 90\nTa 0.250 0.250 0.764\nTa 0.750 0.750 0.236\nTa 0.750 0.750 0.925\nTa 0.250 0.250 0.075\nSe 0.750 0.750 0.641\nSe 0.250 0.250 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnHg2Se4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.45), 121 cm-1(1.0), 201 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7686", "output": "5.89 5.89 7.19\n114 114 90\nSn 0.250 0.750 0.500\nHg 0.500 0.500 0.000\nHg 0.750 0.250 0.500\nSe 0.908 0.335 0.223\nSe 0.112 0.092 0.777\nSe 0.665 0.685 0.777\nSe 0.315 0.888 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 312 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40811", "output": "4.05 4.05 4.05\n60 60 60\nLi 0.000 0.000 0.000\nZn 0.250 0.250 0.250\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSrCO3F.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.08), 111 cm-1(0.09), 201 cm-1(0.3), 382 cm-1(0.14), 1397 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41550", "output": "5.27 5.27 4.72\n90 90 120\nK 0.000 0.000 0.000\nSr 0.667 0.333 0.500\nC 0.333 0.667 0.500\nO 0.191 0.382 0.500\nO 0.191 0.809 0.500\nO 0.618 0.809 0.500\nF 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScAgO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(1.0), 533 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3147", "output": "3.22 3.22 12.44\n90 90 120\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nAg 0.667 0.333 0.250\nAg 0.333 0.667 0.750\nO 0.333 0.667 0.583\nO 0.667 0.333 0.083\nO 0.333 0.667 0.917\nO 0.667 0.333 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaBN2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.1), 573 cm-1(1.0), 714 cm-1(0.84), 915 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36144", "output": "2.83 2.83 4.26\n90 90 90\nGa 0.500 0.500 0.500\nB 0.000 0.000 0.000\nN 0.500 0.000 0.198\nN 0.000 0.500 0.802"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2NbOF5.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.53), 291 cm-1(0.67), 332 cm-1(1.0), 352 cm-1(0.81), 392 cm-1(0.32), 492 cm-1(0.5), 563 cm-1(0.13), 894 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50177", "output": "4.97 4.98 4.60\n90 89 120\nLi 0.319 0.653 0.492\nLi 0.681 0.334 0.492\nNb -0.000 0.975 0.980\nO 1.000 0.685 0.751\nF -0.000 0.324 0.258\nF 0.326 0.332 0.756\nF 0.326 0.009 0.257\nF 0.674 0.683 0.257\nF 0.673 0.005 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiF4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.31), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20202", "output": "4.59 4.59 4.59\n109 109 109\nSi 0.000 0.000 0.000\nF 0.000 0.000 0.655\nF 0.345 0.345 0.345\nF 0.655 0.000 0.000\nF -0.000 0.655 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbBr3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.17), 101 cm-1(0.17), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32786", "output": "6.73 8.03 9.81\n90 90 90\nSb 0.477 0.480 0.250\nSb 0.977 0.020 0.750\nSb 0.523 0.520 0.750\nSb 0.023 -0.020 0.250\nBr 0.643 0.313 0.936\nBr 0.654 0.064 0.250\nBr 0.143 0.187 0.064\nBr 0.143 0.187 0.436\nBr 0.154 0.436 0.750\nBr 0.346 0.936 0.750\nBr 0.357 0.687 0.064\nBr 0.857 0.813 0.936\nBr 0.357 0.687 0.436\nBr 0.857 0.813 0.564\nBr 0.643 0.313 0.564\nBr 0.846 0.564 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAuO2.\nThe space group number is: 47.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 271 cm-1(0.06), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8655", "output": "3.06 3.59 5.84\n90 90 90\nK 0.000 0.500 0.500\nAu 0.000 0.000 0.000\nO 0.500 0.000 0.770\nO 0.500 0.000 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaS.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.73), 161 cm-1(0.59), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2178", "output": "4.46 4.46 10.20\n90 90 120\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nNa 0.333 0.667 0.750\nNa 0.667 0.333 0.250\nS 0.333 0.667 0.357\nS 0.667 0.333 0.857\nS 0.667 0.333 0.643\nS 0.333 0.667 0.143"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdPbF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.16), 151 cm-1(0.08), 251 cm-1(0.42), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31176", "output": "5.98 5.98 5.98\n52 52 52\nCd 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nF 0.075 0.407 0.760\nF 0.407 0.760 0.075\nF 0.760 0.075 0.407\nF 0.240 0.925 0.593\nF 0.593 0.240 0.925\nF 0.925 0.593 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6Mo3WSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.27), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29190", "output": "3.51 3.51 37.16\n90 89 119\nTe 0.333 0.667 0.325\nTe 0.333 0.667 0.713\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.519\nTe 0.333 0.667 0.227\nTe 0.333 0.667 0.614\nMo 0.333 0.667 0.093\nMo 0.667 0.333 0.276\nMo 0.667 0.333 0.664\nW 0.333 0.667 0.470\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdOF.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 392 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52171", "output": "3.99 3.99 3.99\n60 60 60\nNd 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: AlPO4.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.15), 412 cm-1(0.19), 442 cm-1(0.12), 653 cm-1(0.07), 1085 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57574", "output": "5.15 5.15 11.36\n90 90 120\nAl 0.000 0.500 0.833\nAl 0.500 0.000 0.500\nAl 0.500 0.500 0.167\nP 0.500 0.500 0.667\nP 0.000 0.500 0.333\nP 0.500 0.000 0.000\nO 0.806 0.580 0.256\nO 0.580 0.773 0.589\nO 0.420 0.194 0.077\nO 0.773 0.194 0.923\nO 0.580 0.806 0.077\nO 0.806 0.227 0.411\nO 0.227 0.420 0.744\nO 0.773 0.580 0.744\nO 0.227 0.806 0.923\nO 0.194 0.773 0.411\nO 0.194 0.420 0.256\nO 0.420 0.227 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.24), 312 cm-1(1.0), 432 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8146", "output": "3.53 3.53 6.88\n90 90 119\nAl 0.000 0.000 0.991\nAg 0.333 0.667 0.458\nS 0.333 0.667 0.810\nS 0.667 0.333 0.196"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBF4.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.06), 985 cm-1(0.74), 1005 cm-1(1.0), 1045 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20834", "output": "5.55 7.22 9.03\n90 90 90\nRb 0.250 0.162 0.816\nRb 0.750 0.838 0.184\nRb 0.750 0.662 0.684\nRb 0.250 0.338 0.316\nB 0.250 0.692 0.935\nB 0.250 0.808 0.435\nB 0.750 0.192 0.565\nB 0.750 0.308 0.065\nF 0.542 0.194 0.077\nF 0.042 0.806 0.923\nF 0.250 0.938 0.318\nF 0.750 0.062 0.682\nF 0.750 0.438 0.182\nF 0.250 0.562 0.818\nF 0.250 0.898 0.574\nF 0.042 0.694 0.423\nF 0.750 0.398 0.926\nF 0.250 0.602 0.074\nF 0.958 0.306 0.577\nF 0.458 0.806 0.923\nF 0.958 0.194 0.077\nF 0.542 0.306 0.577\nF 0.750 0.102 0.426\nF 0.458 0.694 0.423"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr5CuSe8.\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-13283", "output": "7.74 7.74 7.74\n110 110 107\nPr 0.114 0.744 0.873\nPr 0.256 0.629 0.371\nPr 0.371 0.241 0.627\nPr 0.625 0.375 0.250\nPr 0.759 0.886 0.129\nCu 0.875 0.125 0.750\nSe 0.480 0.990 0.853\nSe 0.526 0.017 0.378\nSe 0.139 0.148 0.122\nSe 0.372 0.520 0.010\nSe 0.638 0.628 0.647\nSe 0.983 0.861 0.508\nSe 0.852 0.474 0.992\nSe 0.010 0.362 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8247", "output": "5.01 5.01 5.01\n32 32 32\nNi 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2S2O.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.32), 101 cm-1(0.69), 191 cm-1(0.34), 302 cm-1(1.0), 543 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30438", "output": "4.08 10.73 5.88\n102 110 100\nSb 0.333 0.634 0.031\nSb 0.672 0.366 0.976\nSb 0.269 0.882 0.654\nSb 0.737 0.118 0.353\nS 0.072 0.914 0.229\nS 0.933 0.086 0.778\nS 0.608 0.700 0.514\nS 0.398 0.301 0.492\nO 0.817 0.571 0.062\nO 0.188 0.430 0.945"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2AsO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.08), 121 cm-1(0.15), 171 cm-1(0.11), 322 cm-1(0.18), 382 cm-1(0.63), 693 cm-1(0.69), 724 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7732", "output": "5.48 5.48 5.48\n100 113 113\nK 0.000 0.500 0.500\nAg 0.500 0.750 0.250\nAg 0.500 0.250 0.750\nAs 0.000 0.000 0.000\nO 0.000 0.689 0.027\nO 0.662 0.973 0.973\nO 0.338 0.311 0.311\nO -0.000 0.027 0.689"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBr2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.15), 121 cm-1(0.83), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3513", "output": "4.25 6.46 6.85\n90 90 90\nYb 0.000 0.500 0.500\nYb 0.500 0.000 0.000\nBr 0.500 0.254 0.343\nBr 0.500 0.746 0.657\nBr 0.000 0.246 0.843\nBr 0.000 0.754 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2Sb2O5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 241 cm-1(0.6), 261 cm-1(0.43), 342 cm-1(0.65), 402 cm-1(0.96), 452 cm-1(0.53), 513 cm-1(0.31), 603 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9565", "output": "3.34 9.43 8.45\n90 78 90\nZn 0.536 0.036 0.178\nZn 0.212 -0.030 0.827\nZn 0.464 0.536 0.322\nZn 0.788 0.470 0.673\nSb -0.112 0.841 0.476\nSb 0.367 0.209 0.514\nSb -0.367 0.709 0.986\nSb 0.112 0.341 0.024\nO 0.449 0.749 0.352\nO 0.026 0.492 0.198\nO 0.551 0.249 0.148\nO 0.206 0.742 0.839\nO 0.351 0.462 0.547\nO 0.327 0.001 0.596\nO -0.327 0.501 0.904\nO -0.351 0.962 -0.047\nO -0.026 0.992 0.302\nO 0.794 0.242 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PmCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.19), 161 cm-1(1.0), 261 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33808", "output": "8.87 8.87 3.76\n90 90 120\nPm 0.667 0.333 0.250\nPm 0.333 0.667 0.750\nCl 0.797 0.203 0.750\nCl 0.407 0.203 0.750\nCl 0.797 0.593 0.750\nCl 0.203 0.797 0.250\nCl 0.593 0.797 0.250\nCl 0.203 0.407 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPbI4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.56), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50021", "output": "7.49 7.49 4.72\n90 90 90\nCa 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nI 0.207 0.793 0.500\nI 0.306 0.306 0.000\nI 0.694 0.694 0.000\nI 0.793 0.207 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), 271 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28952", "output": "3.38 3.38 35.93\n89 90 120\nTe 0.667 0.333 0.417\nTe 0.667 0.333 0.522\nMo 0.333 0.666 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.276\nW 0.667 0.334 0.663\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.048\nSe 0.667 0.333 0.140\nSe 0.333 0.667 0.230\nSe 0.333 0.667 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNiF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.3), 241 cm-1(0.16), 302 cm-1(0.21), 352 cm-1(0.16), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8347", "output": "5.52 5.52 5.52\n54 54 54\nCa 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nF 0.381 0.044 0.799\nF 0.044 0.799 0.381\nF 0.201 0.619 0.956\nF 0.956 0.201 0.619\nF 0.619 0.956 0.201\nF 0.799 0.381 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi2Bi.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 261 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22724", "output": "4.93 4.93 4.93\n60 60 60\nNa 0.750 0.750 0.750\nLi 0.500 0.500 0.500\nLi 0.000 0.000 0.000\nBi 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTlBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0), 101 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66357", "output": "5.68 5.68 5.68\n60 60 60\nBa 0.750 0.750 0.750\nTl 0.500 0.500 0.500\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlI3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0), 101 cm-1(0.66), 151 cm-1(0.93).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12900", "output": "6.45 9.52 10.48\n90 90 90\nTl 0.250 0.023 0.333\nTl 0.750 0.977 0.667\nTl 0.750 0.523 0.167\nTl 0.250 0.477 0.833\nI 0.250 0.338 0.149\nI 0.750 0.662 0.851\nI 0.750 0.838 0.351\nI 0.250 0.162 0.649\nI 0.250 0.540 0.376\nI 0.750 0.460 0.624\nI 0.750 0.040 0.124\nI 0.250 0.960 0.876\nI 0.250 0.737 0.586\nI 0.750 0.263 0.414\nI 0.750 0.237 0.914\nI 0.250 0.763 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.32), 241 cm-1(0.06), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2289", "output": "5.80 5.80 4.56\n90 90 120\nK 0.667 0.333 0.283\nK 0.333 0.667 0.717\nPt 0.000 0.000 0.000\nF 0.834 0.166 0.770\nF 0.834 0.668 0.770\nF 0.332 0.166 0.770\nF 0.166 0.834 0.230\nF 0.166 0.332 0.230\nF 0.668 0.834 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.4), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43427", "output": "4.28 8.17 4.28\n90 119 90\nK 0.000 0.876 0.999\nK 0.334 0.623 0.666\nK 0.666 0.123 0.334\nK -0.000 0.376 0.001\nO 0.333 0.252 0.668\nO 0.667 0.752 0.332"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWS4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28765", "output": "3.19 3.19 32.96\n89 90 120\nMo 0.333 0.667 0.091\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.470\nW 0.667 0.333 0.661\nS 0.333 0.667 0.328\nS 0.333 0.667 0.708\nS 0.667 0.333 0.044\nS 0.667 0.333 0.423\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.233\nS 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2AgP.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.42), 181 cm-1(0.53), 241 cm-1(1.0), 281 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3045", "output": "5.95 6.21 6.21\n103 90 90\nK 0.750 0.312 0.969\nK 0.750 0.969 0.312\nK 0.250 0.688 0.031\nK 0.250 0.031 0.688\nAg 0.500 0.500 0.500\nAg 0.000 0.500 0.500\nP 0.750 0.757 0.757\nP 0.250 0.243 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaGeH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.06), 844 cm-1(1.0), 1075 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35743", "output": "4.37 4.37 5.24\n90 90 119\nBa 0.000 0.000 -0.000\nGa 0.667 0.333 0.550\nGe 0.333 0.667 0.445\nH 0.667 0.333 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3PO7.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.28), 312 cm-1(0.32), 583 cm-1(0.69), 653 cm-1(0.55), 894 cm-1(0.2), 1025 cm-1(0.17), 1075 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9381", "output": "5.14 5.14 5.14\n101 101 101\nGa 0.583 0.974 0.583\nGa 0.583 0.583 0.974\nGa 0.974 0.583 0.583\nP 0.124 0.124 0.124\nO 0.289 0.970 0.289\nO 0.735 0.735 0.356\nO 0.735 0.356 0.735\nO 0.289 0.289 0.970\nO 0.970 0.289 0.289\nO 0.890 0.890 0.890\nO 0.356 0.735 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 191 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33822", "output": "9.57 9.57 3.68\n90 90 120\nTm 0.333 0.667 0.750\nTm 0.667 0.333 0.250\nBr 0.208 0.415 0.250\nBr 0.585 0.792 0.250\nBr 0.208 0.792 0.250\nBr 0.792 0.585 0.750\nBr 0.415 0.208 0.750\nBr 0.792 0.208 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgI2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 261 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-167", "output": "4.17 4.17 6.85\n90 90 120\nMg 0.000 0.000 0.000\nI 0.333 0.667 0.756\nI 0.667 0.333 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 216.\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-8158", "output": "3.10 3.10 3.10\n59 59 59\nSi 0.250 0.250 0.250\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28471", "output": "3.35 3.35 29.08\n89 90 119\nTe 0.333 0.666 0.410\nTe 0.333 0.667 0.279\nW 0.334 0.667 0.112\nW 0.333 0.666 0.584\nW 0.667 0.333 0.344\nSe 0.667 0.333 0.527\nSe 0.666 0.333 0.642\nS 0.667 0.334 0.060\nS 0.667 0.334 0.165"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.7), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39959", "output": "4.30 4.30 6.24\n90 90 120\nAc 0.333 0.667 0.982\nAc 0.667 0.333 0.482\nN 0.333 0.667 0.392\nN 0.667 0.333 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSnOs.\nThe space group number is: 216.\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-51125", "output": "4.73 4.73 4.73\n60 60 60\nK 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nOs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnF2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.69), 131 cm-1(0.74), 181 cm-1(0.76), 302 cm-1(1.0), 392 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10128", "output": "4.67 5.39 8.23\n90 90 90\nSn 0.289 0.007 0.622\nSn 0.789 0.493 0.378\nSn 0.711 0.507 0.878\nSn 0.211 0.993 0.122\nF 0.073 0.787 0.806\nF 0.573 0.713 0.194\nF 0.927 0.287 0.694\nF 0.427 0.213 0.306\nF 0.542 0.107 0.956\nF 0.042 0.393 0.044\nF 0.458 0.607 0.544\nF 0.958 0.893 0.456"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GePb3O5.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.32), 161 cm-1(0.28), 271 cm-1(0.42), 322 cm-1(0.47), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57264", "output": "5.29 5.41 5.44\n90 90 90\nGe 0.500 0.482 0.000\nPb -0.000 0.456 0.500\nPb 0.000 0.991 0.000\nPb 0.500 0.969 0.500\nO 0.637 0.291 0.770\nO 0.736 0.670 0.143\nO 0.264 0.670 0.857\nO 0.363 0.291 0.230\nO -0.000 0.028 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VGa3O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.22), 291 cm-1(0.22), 392 cm-1(0.17), 452 cm-1(0.2), 503 cm-1(0.23), 563 cm-1(0.39), 693 cm-1(0.62), 784 cm-1(1.0), 844 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48089", "output": "5.15 5.47 6.51\n89 89 89\nLi 0.497 0.099 0.624\nLi 0.002 0.430 0.127\nV 0.501 0.085 0.124\nGa 0.992 0.415 0.627\nGa 0.478 0.578 0.391\nGa 0.017 0.909 0.858\nO 0.169 0.082 0.088\nO 0.128 0.098 0.648\nO 0.610 0.378 0.164\nO 0.633 0.419 0.603\nO 0.128 0.544 0.384\nO 0.072 0.583 0.869\nO 0.575 0.906 0.340\nO 0.651 0.974 0.902"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na5Li3Ti5O14.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.21), 151 cm-1(0.3), 171 cm-1(0.3), 221 cm-1(1.0), 281 cm-1(0.95), 322 cm-1(0.47), 412 cm-1(0.21), 523 cm-1(0.17), 593 cm-1(0.19), 623 cm-1(0.2), 673 cm-1(0.14), 724 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43076", "output": "5.21 7.01 8.19\n90 101 97\nNa 0.514 0.999 0.497\nNa 0.913 0.845 0.346\nNa 0.647 0.307 0.812\nNa 0.074 0.135 0.641\nNa 0.358 0.710 0.211\nLi 0.174 0.467 0.916\nLi 0.857 0.710 0.713\nLi 0.568 0.152 0.140\nTi 0.126 0.282 0.266\nTi 0.699 0.425 0.427\nTi 0.453 0.858 0.867\nTi 0.014 0.987 0.994\nTi 0.276 0.578 0.584\nO 0.042 0.536 0.352\nO 0.463 0.403 0.216\nO 0.834 0.178 0.376\nO 0.406 0.310 0.523\nO 0.682 0.883 0.075\nO 0.600 0.673 0.479\nO 0.125 0.748 0.952\nO 0.970 0.448 0.658\nO 0.486 0.593 0.805\nO 0.206 0.827 0.620\nO 0.752 0.980 0.780\nO 0.946 0.269 0.050\nO 0.311 0.101 0.901\nO 0.219 0.025 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSmS2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.6), 131 cm-1(0.54), 191 cm-1(0.37), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8807", "output": "7.85 10.41 6.85\n29 55 41\nLi 0.500 0.000 0.000\nLi 0.250 0.500 -0.000\nSm -0.000 0.000 0.000\nSm 0.750 0.500 -0.000\nS 0.248 0.000 0.503\nS 0.998 0.500 0.503\nS 0.752 -0.000 0.497\nS 0.502 0.500 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VS2.\nThe space group number is: 164.\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-572", "output": "3.20 3.20 5.84\n90 90 119\nV 0.000 0.000 0.000\nS 0.667 0.333 0.250\nS 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSbPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.73), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7823", "output": "4.69 4.69 4.69\n60 60 60\nTb 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: TeH6O6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.19), 261 cm-1(0.5), 291 cm-1(0.31), 322 cm-1(0.23), 382 cm-1(0.15), 533 cm-1(0.51), 603 cm-1(1.0), 663 cm-1(0.83), 874 cm-1(0.64), 1126 cm-1(0.73), 1196 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54762", "output": "5.07 5.00 5.29\n107 94 96\nTe 0.990 0.990 0.994\nH 0.403 0.167 -0.172\nH 0.817 0.757 0.519\nH 0.764 0.428 0.073\nH 0.577 0.814 0.160\nH 0.163 0.224 0.470\nH 0.216 0.552 0.915\nO 0.208 0.175 0.781\nO 0.808 0.698 0.683\nO 0.717 0.225 -0.041\nO 0.773 0.805 0.208\nO 0.173 0.282 0.306\nO 0.264 0.755 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4CN2O.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.1), 543 cm-1(0.63), 1136 cm-1(0.08), 1477 cm-1(0.23), 1558 cm-1(1.0), 1618 cm-1(0.57), 1668 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23967", "output": "5.50 5.50 4.68\n90 90 90\nH 0.853 0.647 0.956\nH 0.353 0.853 0.044\nH 0.647 0.147 0.044\nH 0.147 0.353 0.956\nH 0.263 0.237 0.281\nH 0.237 0.737 0.719\nH 0.763 0.263 0.719\nH 0.737 0.763 0.281\nC 0.500 0.000 0.677\nC 0.000 0.500 0.323\nN 0.352 0.852 0.826\nN 0.148 0.352 0.174\nN 0.648 0.148 0.826\nN 0.852 0.648 0.174\nO 0.000 0.500 0.596\nO 0.500 0.000 0.404"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTmO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 352 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50811", "output": "3.40 6.48 3.40\n105 60 105\nK 0.000 0.000 0.000\nTm 0.500 0.500 0.500\nO 0.228 0.685 0.228\nO 0.772 0.315 0.772"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgC2N2.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.27), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29285", "output": "6.18 6.22 6.22\n90 90 90\nMg 0.246 0.250 0.250\nMg 0.746 0.750 0.750\nC 0.447 0.048 0.048\nC 0.447 0.452 0.452\nC 0.947 0.548 0.952\nC 0.947 0.952 0.548\nN 0.055 0.061 0.439\nN 0.055 0.439 0.061\nN 0.555 0.561 0.561\nN 0.555 0.939 0.939"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.17), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2463", "output": "5.73 5.73 6.61\n115 115 90\nAl 0.500 0.500 0.000\nAl 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nS 0.831 0.875 0.250\nS 0.625 0.169 0.750\nS 0.419 0.375 0.250\nS 0.125 0.581 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CuBrO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.22), 161 cm-1(0.22), 352 cm-1(1.0), 613 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26407", "output": "9.78 9.78 9.78\n23 23 23\nSr 0.253 0.253 0.253\nSr 0.747 0.747 0.747\nCu 0.500 0.500 0.500\nBr 0.000 0.000 0.000\nO 0.436 0.436 0.436\nO 0.564 0.564 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaMo4S8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 151 cm-1(0.1), 352 cm-1(0.28), 452 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57702", "output": "6.93 6.93 6.93\n60 60 60\nGa 0.001 0.001 0.001\nMo 0.399 0.399 0.808\nMo 0.399 0.808 0.399\nMo 0.399 0.399 0.399\nMo 0.808 0.399 0.399\nS 0.595 0.137 0.137\nS 0.137 0.137 0.595\nS 0.137 0.595 0.137\nS 0.137 0.137 0.137\nS 0.099 0.635 0.635\nS 0.635 0.635 0.635\nS 0.635 0.099 0.635\nS 0.635 0.635 0.099"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SiF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 231 cm-1(0.12), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20918", "output": "8.94 8.94 5.00\n90 90 119\nNa -0.000 0.290 0.500\nNa 0.290 -0.000 0.500\nNa 0.710 0.710 0.500\nNa -0.000 0.625 0.000\nNa 0.625 -0.000 0.000\nNa 0.375 0.375 0.000\nSi 0.333 0.667 0.506\nSi 0.000 0.000 0.000\nSi 0.667 0.333 0.494\nF 0.085 0.903 0.804\nF 0.443 0.596 0.704\nF 0.903 0.085 0.196\nF 0.915 0.818 0.196\nF 0.182 0.097 0.196\nF 0.818 0.915 0.804\nF 0.097 0.182 0.804\nF 0.847 0.404 0.296\nF 0.259 0.485 0.308\nF 0.596 0.443 0.296\nF 0.226 0.741 0.308\nF 0.404 0.847 0.704\nF 0.515 0.774 0.308\nF 0.485 0.259 0.692\nF 0.774 0.515 0.692\nF 0.741 0.226 0.692\nF 0.557 0.153 0.296\nF 0.153 0.557 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSbAsO5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.15), 201 cm-1(0.18), 251 cm-1(0.14), 291 cm-1(0.11), 382 cm-1(0.37), 513 cm-1(0.31), 633 cm-1(0.2), 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59408", "output": "7.62 7.63 8.70\n90 90 90\nZn 0.929 0.420 0.846\nZn 0.571 0.580 0.346\nZn 0.429 0.080 0.654\nZn 0.071 0.920 0.154\nSb 0.037 0.519 0.510\nSb 0.463 0.481 0.010\nSb 0.537 0.981 -0.010\nSb 0.963 0.019 0.490\nAs 0.350 0.183 0.324\nAs 0.150 0.817 0.824\nAs 0.650 0.683 0.676\nAs 0.850 0.317 0.176\nO 0.108 0.607 0.761\nO 0.574 0.661 0.140\nO 0.926 0.339 0.640\nO 0.319 0.050 0.165\nO 0.181 0.950 0.665\nO 0.819 0.450 0.335\nO 0.681 0.550 0.835\nO 0.392 0.393 0.261\nO 0.892 0.107 0.239\nO 0.160 0.206 0.433\nO 0.508 0.106 0.446\nO 0.992 0.894 0.946\nO 0.008 0.394 0.054\nO 0.492 0.606 0.554\nO 0.426 0.161 0.860\nO 0.340 0.794 0.933\nO 0.660 0.294 0.067\nO 0.840 0.706 0.567\nO 0.608 0.893 0.739\nO 0.074 0.839 0.360"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.14), 432 cm-1(0.23), 613 cm-1(0.28), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10496", "output": "5.25 5.44 7.04\n90 90 90\nNa 0.485 0.432 0.123\nNa 0.985 0.068 0.623\nNa 0.985 0.568 0.877\nNa 0.485 0.932 0.377\nAl 0.000 0.563 0.374\nAl 0.500 0.437 0.626\nAl 0.500 0.937 0.874\nAl 0.000 0.063 0.126\nO 0.927 0.878 0.328\nO 0.427 0.122 0.672\nO 0.427 0.622 0.828\nO 0.927 0.378 0.172\nO 0.332 0.534 0.421\nO 0.332 0.034 0.079\nO 0.832 0.966 0.921\nO 0.832 0.466 0.579"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2H2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 462 cm-1(0.19), 523 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8705", "output": "3.08 3.08 7.38\n90 90 119\nMg 0.333 0.667 0.165\nMg 0.667 0.333 0.835\nH 0.333 0.667 0.560\nH 0.667 0.333 0.440\nO 0.333 0.667 0.691\nO 0.667 0.333 0.309\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2GePbS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.31), 111 cm-1(0.17), 181 cm-1(0.39), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3426", "output": "6.07 6.07 6.07\n98 115 115\nLi 0.500 0.250 0.750\nLi 0.500 0.750 0.250\nGe 0.000 0.500 0.500\nPb 0.000 0.000 0.000\nS 0.602 0.463 0.463\nS 0.000 0.537 0.139\nS -0.000 0.139 0.537\nS 0.398 0.861 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge3Sb2O9.\nThe space group number is: 176.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.13), 251 cm-1(0.18), 352 cm-1(0.22), 503 cm-1(0.28), 714 cm-1(1.0), 764 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60623", "output": "7.11 7.11 9.75\n90 90 119\nGe 0.210 0.919 0.250\nGe 0.292 0.210 0.750\nGe 0.919 0.708 0.750\nGe 0.081 0.292 0.250\nGe 0.790 0.081 0.750\nGe 0.708 0.790 0.250\nSb 0.667 0.333 0.018\nSb 0.333 0.667 0.518\nSb 0.667 0.333 0.482\nSb 0.333 0.667 0.982\nO 0.093 0.433 0.099\nO 0.195 0.926 0.750\nO 0.805 0.074 0.250\nO 0.926 0.731 0.250\nO 0.731 0.805 0.750\nO 0.660 0.093 0.599\nO 0.567 0.660 0.099\nO 0.907 0.567 0.599\nO 0.907 0.567 0.901\nO 0.340 0.907 0.099\nO 0.340 0.907 0.401\nO 0.433 0.340 0.901\nO 0.074 0.269 0.750\nO 0.093 0.433 0.401\nO 0.567 0.660 0.401\nO 0.660 0.093 0.901\nO 0.433 0.340 0.599\nO 0.269 0.195 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3P2.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36464", "output": "5.28 5.28 5.28\n90 90 90\nCa 0.000 0.500 0.500\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.000\nP 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3VSe4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 362 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35621", "output": "6.76 6.76 6.76\n109 109 109\nTl 0.500 0.500 -0.000\nTl 0.500 0.000 0.500\nTl 0.000 0.500 0.500\nV 0.000 0.000 0.000\nSe 0.660 0.660 0.660\nSe 0.340 0.000 -0.000\nSe -0.000 0.340 -0.000\nSe 0.000 -0.000 0.340"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmBr3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.34), 131 cm-1(1.0), 171 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3918", "output": "4.04 6.69 9.13\n90 90 107\nSm 0.743 0.486 0.250\nSm 0.257 0.514 0.750\nBr 0.354 0.709 0.434\nBr 0.646 0.291 0.566\nBr 0.918 0.836 0.750\nBr 0.082 0.164 0.250\nBr 0.354 0.709 0.066\nBr 0.646 0.291 0.934"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNbN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 271 cm-1(0.17), 462 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1522", "output": "5.95 5.95 5.95\n30 30 30\nNa 0.500 0.500 0.500\nNb 0.000 0.000 0.000\nN 0.732 0.732 0.732\nN 0.268 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3V2O6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.35), 271 cm-1(0.46), 312 cm-1(1.0), 382 cm-1(0.31), 432 cm-1(0.8), 553 cm-1(0.76), 623 cm-1(0.32), 754 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47722", "output": "4.91 4.97 5.18\n100 103 117\nLi 0.004 0.500 -0.000\nLi 0.680 0.885 -0.039\nLi 0.328 0.116 0.038\nV 0.833 0.677 0.455\nV 0.176 0.324 0.544\nO 0.802 0.298 0.259\nO 0.207 0.703 0.741\nO 0.960 0.085 0.739\nO 0.426 0.555 0.276\nO 0.582 0.445 0.724\nO 0.049 0.916 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrHSe.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.07), 734 cm-1(0.09), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35314", "output": "4.05 4.05 8.04\n90 90 119\nPr 0.333 0.667 0.250\nPr 0.667 0.333 0.750\nH 0.333 0.667 0.750\nH 0.667 0.333 0.250\nSe 0.000 0.000 0.000\nSe 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoP2O7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.15), 392 cm-1(0.16), 462 cm-1(0.35), 563 cm-1(0.14), 673 cm-1(0.08), 854 cm-1(0.64), 874 cm-1(1.0), 955 cm-1(0.84), 1025 cm-1(0.86), 1045 cm-1(0.48), 1075 cm-1(0.28), 1136 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59167", "output": "4.93 6.58 8.23\n67 88 88\nLi 0.279 0.824 0.005\nLi 0.804 0.091 0.458\nCo 0.757 0.799 0.270\nCo 0.243 0.225 0.722\nP 0.276 0.464 0.312\nP 0.715 0.555 0.678\nP 0.245 0.121 0.166\nP 0.765 0.883 0.839\nO 0.672 0.852 0.026\nO 0.590 0.050 0.696\nO 0.898 0.355 0.748\nO 0.444 0.964 0.300\nO 0.824 0.746 0.513\nO 0.289 0.132 0.981\nO 0.068 0.920 0.800\nO 0.153 0.280 0.470\nO 0.098 0.671 0.229\nO 0.706 0.646 0.834\nO 0.945 0.072 0.230\nO 0.290 0.367 0.157\nO 0.571 0.520 0.331\nO 0.422 0.499 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.53), 412 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8810", "output": "3.81 3.81 5.52\n110 110 89\nTi 0.375 0.125 0.250\nTi 0.625 0.875 0.750\nO 0.583 0.333 0.666\nO 0.417 0.667 0.334\nO 0.167 0.917 0.834\nO 0.833 0.083 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuO.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36290", "output": "3.48 3.48 3.48\n60 60 60\nLi 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSeS.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.26), 392 cm-1(1.0), 442 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28727", "output": "3.26 3.26 34.67\n90 90 119\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.472\nMo 0.667 0.333 0.280\nMo 0.667 0.333 0.657\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 0.139\nS 0.333 0.667 0.612"}, {"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(0.44), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28981", "output": "3.44 3.44 36.69\n90 90 120\nTe 0.333 0.667 0.333\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.231\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.139\nSe 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdSe8Cl2.\nThe space group number is: 61.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.37), 121 cm-1(0.82), 141 cm-1(1.0), 251 cm-1(0.38), 322 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60702", "output": "9.07 9.60 13.81\n90 90 90\nPd 0.500 0.000 0.000\nPd 0.500 0.500 0.500\nPd 0.000 0.500 0.000\nPd 0.000 0.000 0.500\nSe 0.089 0.384 0.374\nSe 0.411 0.884 0.626\nSe 0.589 0.616 0.126\nSe 0.704 0.483 0.383\nSe 0.588 0.312 0.272\nSe 0.411 0.384 0.874\nSe 0.089 0.884 0.126\nSe 0.912 0.312 0.772\nSe 0.377 0.156 0.472\nSe 0.123 0.656 0.528\nSe 0.796 0.483 0.883\nSe 0.623 0.844 0.528\nSe 0.588 0.812 0.228\nSe 0.088 0.688 0.228\nSe 0.796 0.983 0.617\nSe 0.412 0.688 0.728\nSe 0.412 0.188 0.772\nSe 0.296 0.017 0.883\nSe 0.123 0.156 0.972\nSe 0.911 0.616 0.626\nSe 0.204 0.517 0.117\nSe 0.877 0.344 0.472\nSe 0.877 0.844 0.028\nSe 0.377 0.656 0.028\nSe 0.589 0.116 0.374\nSe 0.088 0.188 0.272\nSe 0.204 0.017 0.383\nSe 0.911 0.116 0.874\nSe 0.296 0.517 0.617\nSe 0.912 0.812 0.728\nSe 0.623 0.344 0.972\nSe 0.704 0.983 0.117\nCl 0.397 0.659 0.391\nCl 0.897 0.341 0.109\nCl 0.897 0.841 0.391\nCl 0.103 0.159 0.609\nCl 0.397 0.159 0.109\nCl 0.603 0.341 0.609\nCl 0.103 0.659 0.891\nCl 0.603 0.841 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3PO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.54), 442 cm-1(0.37), 492 cm-1(0.39), 573 cm-1(0.24), 965 cm-1(1.0), 995 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21935", "output": "4.85 5.23 6.10\n90 90 90\nLi 0.510 0.841 0.000\nLi 0.010 0.159 0.500\nLi 0.509 0.328 0.253\nLi 0.009 0.672 0.247\nLi 0.009 0.672 0.753\nLi 0.509 0.328 0.747\nP 0.501 0.826 0.500\nP 0.001 0.174 0.000\nO 0.108 0.314 0.791\nO 0.604 0.108 0.500\nO 0.181 0.820 0.500\nO 0.681 0.180 0.000\nO 0.608 0.686 0.291\nO 0.108 0.314 0.209\nO 0.104 0.892 0.000\nO 0.608 0.686 0.709"}, {"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(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25104", "output": "4.09 3.75 8.09\n90 90 123\nCl 0.872 -0.000 0.392\nCl 0.128 0.000 0.608\nCl 0.628 0.000 0.892\nCl 0.372 -0.000 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAl2Te4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.2), 261 cm-1(1.0), 342 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35479", "output": "5.97 5.97 7.52\n113 113 90\nMn 0.000 0.000 0.000\nAl 0.250 0.750 0.500\nAl 0.750 0.250 0.500\nTe 0.389 0.389 0.239\nTe 0.851 0.851 0.239\nTe 0.149 0.611 0.761\nTe 0.611 0.149 0.761"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.32), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25335", "output": "6.36 6.36 6.36\n115 115 115\nS 0.257 0.149 0.915\nS 0.915 0.257 0.149\nS 0.149 0.915 0.257\nS 0.743 0.851 0.085\nS 0.085 0.743 0.851\nS 0.851 0.085 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3Te2Cl2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.21), 90 cm-1(1.0), 111 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24629", "output": "8.18 8.18 8.18\n109 109 109\nHg 0.250 0.564 0.314\nHg 0.936 0.186 0.750\nHg 0.186 0.750 0.936\nHg 0.564 0.314 0.250\nHg 0.314 0.250 0.564\nHg 0.750 0.936 0.186\nTe 0.571 0.571 0.571\nTe 0.000 0.929 0.500\nTe 0.500 0.000 0.929\nTe 0.929 0.500 1.000\nCl 0.045 0.045 0.045\nCl 0.000 0.455 0.500\nCl 0.500 0.000 0.455\nCl 0.455 0.500 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 271 cm-1(0.32), 503 cm-1(0.68), 714 cm-1(0.74), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30257", "output": "5.63 5.62 8.05\n90 90 90\nV 0.484 0.330 0.250\nV 0.484 0.670 0.750\nV 0.984 0.830 0.250\nV 0.984 0.170 0.750\nO 0.270 0.481 0.750\nO 0.270 0.519 0.250\nO 0.770 0.019 0.250\nO 0.770 0.981 0.750\nF 0.743 0.476 0.750\nF 0.743 0.524 0.250\nF 0.500 0.756 0.960\nF 0.500 0.244 0.460\nF 0.500 0.756 0.540\nF 1.000 0.256 0.540\nF 0.243 0.976 0.750\nF 0.243 0.024 0.250\nF 0.000 0.256 0.960\nF 1.000 0.744 0.040\nF 0.500 0.244 0.040\nF 0.000 0.744 0.460"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60", "output": "3.57 3.57 14.25\n90 90 119\nTe 0.333 0.667 0.623\nTe 0.667 0.333 0.123\nTe 0.667 0.333 0.377\nTe 0.333 0.667 0.877\nMo 0.333 0.667 0.250\nMo 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuBr3.\nThe space group number is: 193.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.36), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4234", "output": "5.89 6.45 11.17\n90 90 90\nRu 0.750 0.250 0.500\nRu 0.250 0.750 0.000\nRu 0.250 0.250 0.500\nRu 0.750 0.750 0.000\nBr 0.000 0.934 0.500\nBr 0.500 0.066 0.000\nBr 0.500 0.566 0.500\nBr 0.000 0.434 0.000\nBr 0.000 0.408 0.342\nBr 0.500 0.592 0.158\nBr 0.000 0.408 0.658\nBr 0.500 0.592 0.842\nBr 0.000 0.908 0.158\nBr 0.500 0.092 0.342\nBr 0.000 0.908 0.842\nBr 0.500 0.092 0.658"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaTiOF5.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.26), 231 cm-1(0.31), 352 cm-1(0.08), 513 cm-1(1.0), 874 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31243", "output": "5.91 5.89 5.91\n60 59 60\nK 0.257 0.243 0.257\nK 0.757 0.743 0.757\nNa 0.501 0.499 0.501\nTi 0.019 0.981 0.019\nO 0.224 0.776 0.224\nF 0.226 0.239 0.761\nF 0.226 0.774 0.761\nF 0.761 0.239 0.226\nF 0.761 0.774 0.226\nF 0.767 0.233 0.767"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSnCl3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.29), 101 cm-1(0.73), 181 cm-1(0.52), 231 cm-1(1.0), 281 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36959", "output": "6.90 6.90 7.08\n60 60 60\nLi 0.307 0.307 0.080\nLi 0.807 0.807 0.580\nSn 0.009 0.009 0.973\nSn 0.509 0.509 0.473\nCl 0.582 0.977 0.287\nCl 0.155 0.582 0.287\nCl 0.977 0.155 0.287\nCl 0.655 0.477 0.787\nCl 0.477 0.082 0.787\nCl 0.082 0.655 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Lu2CCl2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.23), 342 cm-1(1.0), 553 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29701", "output": "9.27 9.27 9.27\n22 22 22\nLu 0.881 0.881 0.881\nLu 0.119 0.119 0.119\nC 0.500 0.500 0.500\nCl 0.278 0.278 0.278\nCl 0.722 0.722 0.722"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeP2S6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 121 cm-1(0.35), 181 cm-1(0.65), 513 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30172", "output": "5.77 5.77 6.19\n89 89 120\nFe 0.333 0.667 0.500\nP -0.000 -0.000 0.675\nP 0.000 0.000 0.325\nS 0.026 0.666 0.744\nS 0.027 0.361 0.256\nS 0.333 0.360 0.744\nS 0.334 0.974 0.256\nS 0.640 0.667 0.256\nS 0.639 0.973 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiTl2F6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.2), 271 cm-1(0.1), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3099", "output": "5.95 5.95 4.76\n90 90 120\nTi 0.000 0.000 0.000\nTl 0.667 0.333 0.695\nTl 0.333 0.667 0.305\nF 0.847 0.153 0.223\nF 0.305 0.153 0.223\nF 0.847 0.695 0.223\nF 0.153 0.847 0.777\nF 0.695 0.847 0.777\nF 0.153 0.305 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoS2.\nThe space group number is: 166.\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-30547", "output": "5.30 5.30 5.30\n37 37 37\nCo 0.000 0.000 0.000\nS 0.592 0.592 0.592\nS 0.408 0.408 0.408"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoGe.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.18), 211 cm-1(1.0), 281 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16312", "output": "4.65 4.65 4.65\n90 90 90\nCo 0.132 0.132 0.132\nCo 0.368 0.868 0.632\nCo 0.632 0.368 0.868\nCo 0.868 0.632 0.368\nGe 0.838 0.838 0.838\nGe 0.662 0.162 0.338\nGe 0.338 0.662 0.162\nGe 0.162 0.338 0.662"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgP.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.12), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35909", "output": "4.44 4.44 7.55\n90 90 90\nK 0.500 0.000 0.362\nK 0.000 0.500 0.638\nMg 0.500 0.500 0.000\nMg 0.000 0.000 0.000\nP 0.500 0.000 0.812\nP 0.000 0.500 0.188"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeWSe.\nThe space group number is: 156.\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-28417", "output": "3.44 3.44 23.03\n90 90 119\nTe 0.333 0.667 0.531\nTe 0.333 0.667 0.369\nW 0.333 0.667 0.152\nW 0.667 0.333 0.450\nSe 0.667 0.333 0.080\nSe 0.667 0.333 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(1.0), 633 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3027", "output": "2.91 2.91 12.31\n90 90 120\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nAg 0.667 0.333 0.250\nAg 0.333 0.667 0.750\nO 0.333 0.667 0.578\nO 0.667 0.333 0.078\nO 0.333 0.667 0.922\nO 0.667 0.333 0.422"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2PbS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.44), 141 cm-1(1.0), 181 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53468", "output": "7.36 7.36 7.36\n109 109 109\nDy 0.250 0.630 0.380\nDy 0.620 0.370 0.250\nDy 0.750 0.870 0.120\nDy 0.880 0.130 0.750\nPb 0.125 0.750 0.875\nPb 0.375 0.250 0.625\nS 0.982 0.849 0.486\nS 0.986 0.349 0.482\nS 0.133 0.151 0.138\nS 0.367 0.504 0.018\nS 0.518 0.004 0.867\nS 0.638 0.651 0.633\nS 0.514 0.996 0.362\nS 0.862 0.496 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2TeSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13955", "output": "10.20 10.20 10.20\n24 24 24\nBi 0.595 0.595 0.595\nBi 0.405 0.405 0.405\nTe 0.000 0.000 0.000\nSe 0.210 0.210 0.210\nSe 0.790 0.790 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LuTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.26), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36646", "output": "4.36 4.36 8.52\n75 75 60\nLu 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nTe 0.764 0.764 0.709\nTe 0.236 0.236 0.291"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrI2.\nThe space group number is: 166.\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-4201", "output": "4.08 4.08 7.07\n73 73 60\nCr 0.000 0.000 0.000\nI 0.748 0.748 0.756\nI 0.252 0.252 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn6OF11.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.19), 211 cm-1(0.12), 271 cm-1(0.81), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44147", "output": "4.84 4.84 9.88\n90 90 88\nMn 0.010 0.990 0.011\nMn 0.010 0.990 0.322\nMn 0.002 0.998 0.667\nMn 0.506 0.494 0.836\nMn 0.473 0.527 0.167\nMn 0.506 0.494 0.498\nO 0.190 0.810 0.167\nF 0.779 0.221 0.167\nF 0.705 0.685 0.667\nF 0.691 0.703 0.332\nF 0.691 0.703 0.001\nF 0.199 0.801 0.834\nF 0.297 0.309 0.332\nF 0.297 0.309 0.001\nF 0.814 0.186 0.491\nF 0.199 0.801 0.499\nF 0.315 0.295 0.667\nF 0.814 0.186 0.843"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcF3.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.64), 352 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37945", "output": "4.41 4.41 4.41\n125 125 80\nAc 0.000 0.000 0.000\nF 0.750 0.250 0.500\nF 0.250 0.750 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 171 cm-1(1.0), 211 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2077", "output": "7.83 7.83 7.83\n29 29 29\nDy 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.733 0.733 0.733\nS 0.267 0.267 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3AsBr3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3783", "output": "5.90 5.90 5.90\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\nBr 0.000 0.500 0.500\nBr 0.500 0.000 0.500\nBr 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnBr4.\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-8671", "output": "3.85 6.69 6.69\n109 90 90\nLi 0.500 0.500 0.000\nLi 0.500 -0.000 0.500\nMn 0.000 0.000 0.000\nBr 0.500 0.244 0.244\nBr 0.500 0.756 0.756\nBr 0.000 0.245 0.755\nBr 0.000 0.755 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo2WSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.47), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28512", "output": "3.49 3.49 30.30\n89 90 119\nTe 0.333 0.667 0.404\nTe 0.667 0.333 0.520\nTe 0.667 0.333 0.642\nTe 0.333 0.667 0.281\nMo 0.333 0.667 0.118\nMo 0.333 0.667 0.581\nW 0.667 0.333 0.342\nSe 0.667 0.333 0.064\nSe 0.667 0.333 0.171"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.16), 181 cm-1(1.0), 492 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36771", "output": "3.67 3.67 6.74\n74 74 60\nAg 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.393 0.393 0.822\nO 0.607 0.607 0.178"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HfF6.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 312 cm-1(0.75), 352 cm-1(0.39), 422 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4597", "output": "6.43 6.43 3.45\n90 90 119\nK 0.667 0.333 0.500\nK 0.333 0.667 0.500\nHf 0.000 0.000 0.000\nF 0.782 0.000 0.500\nF 0.218 0.218 0.500\nF 0.000 0.782 0.500\nF -0.000 0.324 0.000\nF 0.676 0.676 0.000\nF 0.324 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe space group number is: 220.\nThe infrared (IR) spectrum shows main peaks at: 854 cm-1(0.06), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9141", "output": "4.72 4.72 4.72\n109 109 109\nC 0.250 0.125 0.875\nC 0.875 0.250 0.125\nC 0.625 0.750 0.375\nC 0.375 0.625 0.750\nC 0.125 0.875 0.250\nC 0.750 0.375 0.625\nN 0.567 0.567 0.567\nN 0.433 0.500 0.000\nN -0.000 0.433 0.500\nN 0.500 0.000 0.433\nN -0.000 0.933 0.500\nN 0.500 0.000 0.933\nN 0.933 0.500 0.000\nN 0.067 0.067 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4CO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.15), 302 cm-1(0.27), 372 cm-1(0.17), 593 cm-1(0.12), 884 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51901", "output": "4.74 4.74 5.55\n115 115 90\nNa 0.553 0.553 0.282\nNa 0.447 0.841 0.857\nNa 0.841 0.447 0.857\nNa 0.160 0.160 0.283\nC -0.000 -0.000 0.570\nO 0.922 0.922 0.762\nO 0.077 0.731 0.378\nO 0.731 0.077 0.378\nO 0.269 0.269 0.762"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.44), 533 cm-1(1.0), 1166 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5296", "output": "3.80 3.80 5.32\n90 90 120\nCa 0.667 0.333 0.750\nCa 0.333 0.667 0.250\nH 0.667 0.333 0.250\nH 0.333 0.667 0.750\nH 0.000 0.000 0.000\nH 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCdN3O6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 231 cm-1(0.08), 1256 cm-1(1.0), 1337 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10727", "output": "5.39 5.39 5.39\n90 90 90\nRb 0.548 0.548 0.548\nCd 0.012 0.012 0.012\nN 0.072 0.465 0.028\nN 0.465 0.028 0.072\nN 0.028 0.072 0.465\nO 0.581 0.231 0.070\nO 0.070 0.581 0.231\nO 0.833 0.062 0.595\nO 0.595 0.833 0.062\nO 0.062 0.595 0.833\nO 0.231 0.070 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29646", "output": "3.89 3.89 5.22\n90 90 90\nMg 0.500 0.500 0.000\nCl 0.000 0.500 0.256\nCl 0.500 0.000 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSI.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 111 cm-1(0.18), 171 cm-1(0.87), 231 cm-1(0.22), 302 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5203", "output": "4.11 8.64 10.32\n90 90 90\nSb 0.750 0.120 0.124\nSb 0.750 0.620 0.376\nSb 0.250 0.880 0.876\nSb 0.250 0.380 0.624\nS 0.750 0.344 0.454\nS 0.250 0.656 0.546\nS 0.250 0.156 0.954\nS 0.750 0.844 0.046\nI 0.750 0.511 0.828\nI 0.250 0.489 0.172\nI 0.750 0.011 0.672\nI 0.250 0.989 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPr2Te4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 161 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13365", "output": "8.31 8.31 8.31\n109 109 108\nCa 0.625 0.375 0.250\nCa 0.875 0.125 0.750\nPr 0.126 0.750 0.876\nPr 0.250 0.626 0.376\nPr 0.374 0.250 0.624\nPr 0.750 0.874 0.124\nTe 0.002 0.856 0.503\nTe 0.998 0.353 0.497\nTe 0.144 0.147 0.145\nTe 0.356 0.502 0.003\nTe 0.498 0.002 0.855\nTe 0.647 0.644 0.645\nTe 0.502 0.998 0.355\nTe 0.853 0.498 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoGeAu.\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-17214", "output": "4.60 4.60 4.60\n59 60 60\nHo 0.500 0.500 0.500\nGe 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: VCl2.\nThe space group number is: 164.\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-1927", "output": "3.64 3.64 5.63\n90 90 119\nV 0.000 0.000 0.000\nCl 0.667 0.333 0.763\nCl 0.333 0.667 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VF4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 211 cm-1(0.59), 312 cm-1(0.77), 392 cm-1(0.91), 432 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48544", "output": "5.16 5.16 3.08\n90 90 67\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nV 0.000 0.000 0.000\nF 0.241 0.241 0.000\nF 0.238 0.762 0.500\nF 0.762 0.238 0.500\nF 0.759 0.759 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Ga2Ge4O14.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.07), 221 cm-1(0.31), 271 cm-1(0.51), 312 cm-1(0.3), 342 cm-1(0.26), 462 cm-1(0.35), 492 cm-1(0.38), 633 cm-1(1.0), 653 cm-1(0.76), 673 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34318", "output": "8.68 8.68 5.08\n90 90 120\nBa -0.000 0.572 0.000\nBa 0.572 -0.000 0.000\nBa 0.428 0.428 0.000\nGa 0.667 0.333 0.501\nGa 0.333 0.667 0.499\nGe 0.756 0.756 0.500\nGe -0.000 0.244 0.500\nGe 0.244 -0.000 0.500\nGe 0.000 0.000 0.000\nO 0.836 0.283 0.348\nO 0.904 0.794 0.770\nO 0.447 0.164 0.348\nO 0.667 0.333 0.851\nO 0.553 0.717 0.652\nO 0.283 0.836 0.652\nO 0.333 0.667 0.149\nO 0.096 0.890 0.230\nO 0.110 0.206 0.230\nO 0.206 0.110 0.770\nO 0.717 0.553 0.348\nO 0.164 0.447 0.652\nO 0.890 0.096 0.770\nO 0.794 0.904 0.230"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YAgSe2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.35), 161 cm-1(0.96), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22683", "output": "8.01 10.83 7.23\n29 57 41\nY -0.014 -0.008 0.033\nY 0.741 0.510 0.005\nAg 0.512 0.103 0.868\nAg 0.292 0.383 0.030\nSe 0.220 0.947 0.609\nSe 0.749 0.003 0.495\nSe 0.503 0.576 0.414\nSe 0.975 0.505 0.541"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaS.\nThe space group number is: 166.\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-4657", "output": "8.04 8.04 8.04\n26 26 26\nGa 0.947 0.947 0.947\nGa 0.053 0.053 0.053\nS 0.234 0.234 0.234\nS 0.766 0.766 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNiIO6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.07), 322 cm-1(0.29), 362 cm-1(0.14), 482 cm-1(1.0), 633 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25602", "output": "5.03 5.03 6.00\n90 90 120\nK 0.000 0.000 0.000\nNi 0.333 0.667 0.500\nI 0.667 0.333 0.500\nO 0.375 0.378 0.322\nO 0.003 0.625 0.322\nO 0.622 0.997 0.322\nO 0.003 0.378 0.678\nO 0.622 0.625 0.678\nO 0.375 0.997 0.678"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LaF3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.29), 181 cm-1(1.0), 241 cm-1(0.65), 362 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58395", "output": "4.17 4.17 7.36\n90 90 120\nLa 0.333 0.667 0.250\nLa 0.667 0.333 0.750\nF 0.667 0.333 0.080\nF 0.333 0.667 0.580\nF 0.000 0.000 0.750\nF 0.000 0.000 0.250\nF 0.667 0.333 0.420\nF 0.333 0.667 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 1186 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25274", "output": "2.52 2.52 8.31\n90 90 120\nC 0.000 0.000 0.593\nC 0.333 0.667 0.344\nC 0.000 0.000 0.407\nC 0.667 0.333 0.656\nC 0.000 0.000 0.907\nC 0.333 0.667 0.156\nC 0.000 0.000 0.093\nC 0.667 0.333 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.44), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1918", "output": "4.95 4.95 6.88\n111 111 89\nHg 0.888 0.888 0.775\nHg 0.112 0.112 0.225\nI 0.651 0.651 0.303\nI 0.349 0.349 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 216.\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-7629", "output": "4.59 4.59 4.59\n60 60 60\nSn 0.000 0.000 0.000\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\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-7789", "output": "4.78 4.78 4.78\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6ZnSe4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 161 cm-1(0.71), 201 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35260", "output": "9.32 9.32 7.15\n90 90 120\nNa 0.297 0.148 0.039\nNa 0.529 0.057 0.366\nNa 0.943 0.471 0.366\nNa 0.471 0.943 0.866\nNa 0.471 0.529 0.866\nNa 0.057 0.529 0.866\nNa 0.529 0.471 0.366\nNa 0.148 0.852 0.539\nNa 0.703 0.852 0.539\nNa 0.852 0.703 0.039\nNa 0.852 0.148 0.039\nNa 0.148 0.297 0.539\nZn 0.667 0.333 0.748\nZn 0.333 0.667 0.248\nSe 0.186 0.814 0.139\nSe 0.667 0.333 0.099\nSe 0.333 0.667 0.599\nSe 0.372 0.186 0.639\nSe 0.814 0.186 0.639\nSe 0.814 0.628 0.639\nSe 0.628 0.814 0.139\nSe 0.186 0.372 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 372 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30548", "output": "4.76 4.76 4.76\n42 42 42\nFe 0.000 0.000 0.000\nS 0.586 0.586 0.586\nS 0.414 0.414 0.414"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.42), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29057", "output": "3.41 3.41 39.54\n89 90 120\nTe 0.333 0.667 0.330\nTe 0.667 0.333 0.046\nTe 0.667 0.333 0.140\nTe 0.333 0.667 0.235\nMo 0.333 0.667 0.093\nW 0.333 0.667 0.470\nW 0.667 0.333 0.283\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.512\nS 0.333 0.667 0.695\nS 0.333 0.667 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaH3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(1.0), 1126 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8602", "output": "4.51 4.51 4.51\n90 90 90\nRb 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nH 0.500 0.000 0.500\nH 0.500 0.500 0.000\nH 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuI2O6.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.1), 181 cm-1(0.11), 241 cm-1(0.18), 382 cm-1(0.11), 402 cm-1(0.11), 462 cm-1(0.2), 553 cm-1(0.27), 593 cm-1(1.0), 633 cm-1(0.61), 663 cm-1(0.16), 764 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12116", "output": "5.03 6.28 8.24\n90 91 90\nCu 0.500 0.500 0.500\nCu 0.500 0.000 0.500\nI 0.527 0.750 0.154\nI 0.037 0.250 0.235\nI 0.963 0.750 0.765\nI 0.473 0.250 0.846\nO 0.749 0.967 0.093\nO 0.749 0.533 0.093\nO 0.251 0.033 0.907\nO 0.266 0.471 0.306\nO 0.251 0.467 0.907\nO 0.358 0.250 0.620\nO 0.642 0.750 0.380\nO 0.734 0.529 0.694\nO 0.266 0.029 0.306\nO 0.734 0.971 0.694\nO 0.809 0.250 0.400\nO 0.191 0.750 0.600"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2CdAs2.\nThe space group number is: 36.\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-40306", "output": "4.47 7.60 8.80\n90 75 90\nSr 0.466 0.263 0.068\nSr 0.298 0.607 0.405\nSr 0.702 0.107 0.595\nSr 0.534 0.763 0.932\nCd 0.903 0.922 0.193\nCd 0.097 0.422 0.807\nAs 0.936 0.555 0.128\nAs 0.323 0.018 0.353\nAs 0.677 0.518 0.647\nAs 0.064 0.055 0.872"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.38), 342 cm-1(1.0), 452 cm-1(0.15), 673 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54770", "output": "4.32 3.64 5.98\n90 109 90\nY 0.332 0.250 0.689\nY 0.668 0.750 0.311\nH 0.015 0.750 0.921\nH 0.985 0.250 0.079\nO 0.234 0.750 0.448\nO 0.766 0.250 0.552\nO 0.248 0.750 0.938\nO 0.752 0.250 0.062"}, {"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: 181 cm-1(0.49), 201 cm-1(1.0), 221 cm-1(0.64), 261 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51076", "output": "4.00 10.83 6.01\n90 131 90\nIn 0.881 0.120 0.881\nIn 0.881 0.380 0.381\nIn 0.119 0.880 0.119\nIn 0.119 0.620 0.619\nS 0.982 0.652 -0.018\nS 0.018 0.152 0.518\nS 0.018 0.348 0.018\nS 0.982 0.848 0.482"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CoSi2O7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.23), 161 cm-1(0.12), 271 cm-1(0.3), 352 cm-1(0.09), 432 cm-1(0.77), 593 cm-1(0.21), 794 cm-1(0.36), 854 cm-1(1.0), 935 cm-1(0.28), 965 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55301", "output": "7.85 7.85 5.03\n90 90 90\nCa 0.168 0.332 0.498\nCa 0.832 0.668 0.498\nCa 0.668 0.168 0.502\nCa 0.332 0.832 0.502\nCo 0.500 0.500 0.000\nCo 0.000 0.000 0.000\nSi 0.859 0.359 0.934\nSi 0.641 0.859 0.066\nSi 0.359 0.141 0.066\nSi 0.141 0.641 0.934\nO 0.000 0.500 0.816\nO 0.500 0.000 0.184\nO 0.642 0.858 0.745\nO 0.858 0.358 0.255\nO 0.082 0.815 0.776\nO 0.185 0.082 0.224\nO 0.315 0.582 0.776\nO 0.918 0.185 0.776\nO 0.582 0.685 0.224\nO 0.418 0.315 0.224\nO 0.358 0.142 0.745\nO 0.685 0.418 0.776\nO 0.815 0.918 0.224\nO 0.142 0.642 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6P4W.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.27), 211 cm-1(0.38), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45356", "output": "9.14 9.14 7.14\n90 90 120\nNa 0.706 0.853 0.714\nNa 0.853 0.706 0.214\nNa 0.147 0.294 0.714\nNa 0.147 0.853 0.714\nNa 0.468 0.532 0.392\nNa 0.532 0.065 0.892\nNa 0.294 0.147 0.214\nNa 0.065 0.532 0.392\nNa 0.468 0.935 0.392\nNa 0.532 0.468 0.892\nNa 0.853 0.147 0.214\nNa 0.935 0.468 0.892\nP 0.387 0.194 0.607\nP 0.806 0.613 0.607\nP 0.333 0.667 0.680\nP 0.667 0.333 0.180\nP 0.806 0.194 0.607\nP 0.194 0.806 0.107\nP 0.613 0.806 0.107\nP 0.194 0.387 0.107\nW 0.667 0.333 0.504\nW 0.333 0.667 0.004"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuS.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.13), 80 cm-1(0.21), 171 cm-1(0.18), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2901", "output": "5.21 5.21 6.74\n90 90 101\nRb 0.623 0.377 0.250\nRb 0.377 0.623 0.750\nAu 0.000 0.000 0.000\nAu 0.000 0.000 0.500\nS 0.200 0.800 0.250\nS 0.800 0.200 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 342 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31161", "output": "4.24 4.24 4.24\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2HgSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.67), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3459", "output": "5.93 5.93 7.20\n114 114 90\nIn 0.250 0.750 0.500\nIn 0.500 0.500 0.000\nHg 0.000 0.000 0.000\nSe 0.859 0.910 0.280\nSe 0.629 0.141 0.720\nSe 0.090 0.579 0.720\nSe 0.421 0.371 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K7NbAs4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.82), 141 cm-1(1.0), 231 cm-1(0.98), 251 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55239", "output": "8.23 9.17 10.18\n90 90 90\nK 0.705 0.833 0.716\nK 0.895 0.089 0.500\nK 0.395 0.911 0.000\nK 0.869 0.039 0.000\nK 0.660 0.341 0.000\nK 0.160 0.659 0.500\nK 0.876 0.464 0.290\nK 0.369 0.961 0.500\nK 0.376 0.536 0.790\nK 0.876 0.464 0.710\nK 0.705 0.833 0.284\nK 0.205 0.167 0.216\nK 0.205 0.167 0.784\nK 0.376 0.536 0.210\nNb 0.000 0.677 0.000\nNb 0.500 0.323 0.500\nAs 0.580 0.589 0.500\nAs 0.696 0.684 0.000\nAs 0.196 0.316 0.500\nAs 0.096 0.812 0.793\nAs 0.596 0.188 0.707\nAs 0.596 0.188 0.293\nAs 0.096 0.812 0.207\nAs 0.080 0.411 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.25), 201 cm-1(0.66), 251 cm-1(0.84), 271 cm-1(0.79), 322 cm-1(0.79), 392 cm-1(1.0), 452 cm-1(0.32), 513 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43950", "output": "5.30 5.30 6.07\n91 88 119\nLi 0.319 0.636 0.173\nLi 0.017 0.017 0.500\nLi 0.025 0.025 0.000\nLi 0.636 0.319 0.827\nMn 0.395 0.708 0.683\nMn 0.708 0.395 0.317\nF 0.353 0.903 0.960\nF 0.149 0.707 0.428\nF 0.263 0.280 0.736\nF 0.788 0.730 0.754\nF 0.730 0.788 0.246\nF 0.280 0.263 0.264\nF 0.707 0.149 0.572\nF 0.903 0.353 0.040"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3SiTe6.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.25), 191 cm-1(0.58), 241 cm-1(1.0), 291 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29304", "output": "6.44 11.66 14.24\n90 90 90\nNb 0.169 0.835 0.250\nNb 0.669 0.665 0.250\nNb 0.331 0.335 0.750\nNb 0.831 0.165 0.750\nNb 0.696 0.968 0.250\nNb 0.196 0.532 0.250\nNb 0.804 0.468 0.750\nNb 0.304 0.032 0.750\nNb 0.969 0.312 0.250\nNb 0.469 0.188 0.250\nNb 0.531 0.812 0.750\nNb 0.031 0.688 0.750\nSi 0.925 0.925 0.750\nSi 0.425 0.575 0.750\nSi 0.575 0.425 0.250\nSi 0.075 0.075 0.250\nTe 0.145 0.498 0.879\nTe 0.645 0.002 0.621\nTe 0.645 0.002 0.879\nTe 0.145 0.498 0.621\nTe 0.855 0.502 0.121\nTe 0.355 0.998 0.379\nTe 0.796 0.156 0.117\nTe 0.296 0.344 0.383\nTe 0.704 0.656 0.883\nTe 0.204 0.844 0.617\nTe 0.204 0.844 0.883\nTe 0.151 0.182 0.884\nTe 0.296 0.344 0.117\nTe 0.796 0.156 0.383\nTe 0.849 0.818 0.116\nTe 0.349 0.682 0.384\nTe 0.651 0.318 0.884\nTe 0.151 0.182 0.616\nTe 0.855 0.502 0.379\nTe 0.651 0.318 0.616\nTe 0.349 0.682 0.116\nTe 0.849 0.818 0.384\nTe 0.704 0.656 0.617\nTe 0.355 0.998 0.121"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3TaGa3Si2O14.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.1), 70 cm-1(0.21), 141 cm-1(0.16), 231 cm-1(0.31), 322 cm-1(0.24), 432 cm-1(0.58), 523 cm-1(0.49), 573 cm-1(1.0), 623 cm-1(0.29), 824 cm-1(0.52), 884 cm-1(0.27), 955 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27495", "output": "8.16 8.16 5.02\n90 90 119\nCa 0.576 -0.000 0.000\nCa 0.424 0.424 0.000\nCa -0.000 0.576 0.000\nTa 0.000 0.000 0.000\nGa 0.745 0.745 0.500\nGa -0.000 0.255 0.500\nGa 0.255 -0.000 0.500\nSi 0.333 0.667 0.449\nSi 0.667 0.333 0.551\nO 0.678 0.523 0.692\nO 0.667 0.333 0.230\nO 0.333 0.667 0.770\nO 0.322 0.845 0.308\nO 0.155 0.477 0.308\nO 0.523 0.678 0.308\nO 0.083 0.858 0.764\nO 0.858 0.083 0.236\nO 0.226 0.142 0.236\nO 0.845 0.322 0.692\nO 0.142 0.226 0.764\nO 0.774 0.917 0.764\nO 0.917 0.774 0.236\nO 0.477 0.155 0.692"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 201 cm-1(1.0), 342 cm-1(0.11), 402 cm-1(0.32), 553 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36762", "output": "3.59 6.56 6.62\n97 89 105\nAg 0.000 0.000 0.000\nAg 0.500 0.000 0.500\nBi 0.241 0.483 0.741\nBi 0.759 0.517 0.259\nO 0.663 0.326 0.514\nO 0.337 0.674 0.486\nO 0.162 0.324 0.111\nO 0.838 0.676 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeSe.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 201 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74799", "output": "5.53 5.53 5.53\n119 119 90\nK 0.000 0.000 0.000\nK 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nSe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiO3.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.25), 312 cm-1(1.0), 894 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35979", "output": "2.75 3.97 3.97\n78 69 69\nLi 0.481 0.519 0.519\nO 0.127 0.650 0.097\nO 0.127 0.097 0.650\nO 0.986 0.014 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTi2F10.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 141 cm-1(0.61), 191 cm-1(0.22), 221 cm-1(0.16), 261 cm-1(0.27), 432 cm-1(0.51), 472 cm-1(0.52), 503 cm-1(0.42), 583 cm-1(1.0), 613 cm-1(0.52), 693 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10908", "output": "5.53 5.53 7.77\n68 68 72\nCa 0.457 0.543 0.750\nTi 0.983 0.985 0.012\nTi 0.015 0.017 0.488\nF 0.171 0.269 0.886\nF 0.731 0.829 0.614\nF 0.798 0.726 0.137\nF 0.274 0.202 0.363\nF 0.067 0.933 0.750\nF 0.950 0.050 0.250\nF 0.256 0.695 0.498\nF 0.305 0.744 0.002\nF 0.768 0.313 0.547\nF 0.687 0.232 0.953"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnNiF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.28), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8332", "output": "5.23 5.23 5.23\n55 55 55\nZn 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nF 0.381 0.085 0.771\nF 0.085 0.771 0.381\nF 0.229 0.619 0.915\nF 0.915 0.229 0.619\nF 0.619 0.915 0.229\nF 0.771 0.381 0.085"}, {"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(0.67), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20165", "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: TiBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.13), 462 cm-1(1.0), 513 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11999", "output": "3.38 4.04 7.99\n90 90 90\nTi 0.250 0.750 0.919\nTi 0.750 0.250 0.081\nBr 0.750 0.750 0.674\nBr 0.250 0.250 0.326\nO 0.250 0.250 0.932\nO 0.750 0.750 0.068"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLiICl.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 191 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35212", "output": "4.26 4.26 6.70\n90 90 90\nK 0.500 0.500 0.500\nLi 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: Te4Mo3S2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.34), 201 cm-1(0.41), 231 cm-1(0.91), 261 cm-1(0.41), 332 cm-1(0.63), 352 cm-1(1.0), 382 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33932", "output": "3.44 9.00 14.70\n103 96 78\nTe 0.576 0.234 0.386\nTe 0.175 0.527 0.878\nTe 0.831 0.447 0.109\nTe 0.080 0.460 0.620\nTe 0.502 0.887 0.891\nTe 0.253 0.874 0.380\nTe 0.158 0.806 0.122\nTe 0.758 0.099 0.614\nMo 0.318 0.607 0.243\nMo 0.687 0.372 0.745\nMo 0.647 0.961 0.255\nMo 0.015 0.726 0.757\nMo 0.982 0.286 0.249\nMo 0.352 0.047 0.751\nS 0.828 0.194 0.850\nS 0.431 0.791 0.654\nS 0.902 0.542 0.346\nS 0.506 0.139 0.150"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3SbS3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.12), 161 cm-1(1.0), 271 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2802", "output": "6.09 6.09 6.09\n104 104 104\nTl 0.557 0.557 0.172\nTl 0.557 0.172 0.557\nTl 0.172 0.557 0.557\nSb 0.998 0.998 0.998\nS 0.578 0.969 0.969\nS 0.969 0.969 0.578\nS 0.969 0.578 0.969"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcCl3.\nThe space group number is: 176.\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-24643", "output": "7.62 7.62 4.56\n90 90 120\nAc 0.333 0.667 0.750\nAc 0.667 0.333 0.250\nCl 0.913 0.615 0.750\nCl 0.298 0.913 0.250\nCl 0.087 0.385 0.250\nCl 0.702 0.087 0.750\nCl 0.385 0.298 0.750\nCl 0.615 0.702 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2SnSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.92), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7079", "output": "5.76 5.76 11.51\n90 90 90\nZn 0.500 0.500 0.000\nZn 0.000 0.000 0.500\nCu 0.000 0.000 0.000\nCu 0.500 0.500 0.500\nCu 0.000 0.500 0.750\nCu 0.500 0.000 0.250\nSn 0.500 0.000 0.750\nSn 0.000 0.500 0.250\nSe 0.768 0.260 0.880\nSe 0.232 0.740 0.880\nSe 0.260 0.232 0.120\nSe 0.740 0.768 0.120\nSe 0.268 0.760 0.380\nSe 0.732 0.240 0.380\nSe 0.760 0.732 0.620\nSe 0.240 0.268 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSbPd.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.1), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56798", "output": "4.74 4.74 4.74\n60 60 59\nHo 0.000 0.000 0.000\nSb 0.250 0.250 0.250\nPd 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2CoSi2O7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.23), 161 cm-1(0.12), 271 cm-1(0.31), 352 cm-1(0.09), 432 cm-1(0.77), 593 cm-1(0.21), 794 cm-1(0.36), 854 cm-1(1.0), 935 cm-1(0.28), 965 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49730", "output": "7.85 7.85 5.03\n90 90 90\nCa 0.168 0.332 0.498\nCa 0.832 0.668 0.498\nCa 0.668 0.168 0.502\nCa 0.332 0.832 0.502\nCo 0.500 0.500 0.000\nCo 0.000 0.000 0.000\nSi 0.859 0.359 0.934\nSi 0.641 0.859 0.066\nSi 0.359 0.141 0.066\nSi 0.141 0.641 0.934\nO 0.000 0.500 0.816\nO 0.500 0.000 0.184\nO 0.642 0.858 0.745\nO 0.858 0.358 0.255\nO 0.082 0.815 0.776\nO 0.185 0.082 0.224\nO 0.315 0.582 0.776\nO 0.918 0.185 0.776\nO 0.582 0.685 0.224\nO 0.418 0.315 0.224\nO 0.358 0.142 0.745\nO 0.685 0.418 0.776\nO 0.815 0.918 0.224\nO 0.142 0.642 0.255"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtS2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.34), 201 cm-1(0.21), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2682", "output": "3.64 6.14 6.14\n70 72 72\nK 0.806 0.694 0.694\nK 0.194 0.306 0.306\nPt 0.000 0.000 0.000\nS 0.500 0.780 0.220\nS 0.500 0.220 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.24), 1055 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58260", "output": "5.10 5.10 5.59\n90 90 120\nSi 0.000 0.500 0.833\nSi 0.500 0.000 0.500\nSi 0.500 0.500 0.167\nO 0.584 0.792 0.333\nO 0.792 0.208 0.667\nO 0.792 0.584 0.000\nO 0.416 0.208 0.333\nO 0.208 0.792 0.667\nO 0.208 0.416 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPO4.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.11), 281 cm-1(0.12), 392 cm-1(0.26), 462 cm-1(0.31), 553 cm-1(0.3), 925 cm-1(1.0), 965 cm-1(0.32), 1156 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47237", "output": "7.12 7.12 7.12\n90 90 90\nLi 0.202 0.702 0.798\nLi 0.298 0.298 0.298\nLi 0.702 0.798 0.202\nLi 0.798 0.202 0.702\nMn 0.272 0.728 0.228\nMn 0.228 0.272 0.728\nMn 0.772 0.772 0.772\nMn 0.728 0.228 0.272\nP 0.530 0.470 0.970\nP 0.470 0.970 0.530\nP 0.970 0.530 0.470\nP 0.030 0.030 0.030\nO 0.822 0.021 0.102\nO 0.898 0.322 0.479\nO 0.602 0.678 0.979\nO 0.678 0.979 0.602\nO 0.651 0.349 0.849\nO 0.479 0.898 0.322\nO 0.521 0.398 0.178\nO 0.151 0.151 0.151\nO 0.322 0.479 0.898\nO 0.398 0.178 0.521\nO 0.102 0.822 0.021\nO 0.178 0.521 0.398\nO 0.849 0.651 0.349\nO 0.979 0.602 0.678\nO 0.349 0.849 0.651\nO 0.021 0.102 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgCNO.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.62), 171 cm-1(0.37), 312 cm-1(0.91), 402 cm-1(0.24), 533 cm-1(1.0), 623 cm-1(0.78), 1307 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8113", "output": "3.34 6.24 5.78\n90 90 90\nAg 0.000 0.500 0.000\nAg 0.000 0.000 0.000\nC 0.708 0.750 0.580\nC 0.292 0.250 0.420\nN 0.148 0.250 0.228\nN 0.852 0.750 0.772\nO 0.435 0.250 0.610\nO 0.565 0.750 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.23), 251 cm-1(0.43), 322 cm-1(0.15), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58505", "output": "6.78 6.78 6.78\n60 60 60\nMo 0.396 0.396 0.829\nMo 0.829 0.396 0.396\nMo 0.396 0.829 0.396\nMo 0.396 0.396 0.396\nS 0.640 0.640 0.640\nS 0.098 0.640 0.640\nS 0.640 0.098 0.640\nS 0.135 0.613 0.135\nS 0.135 0.135 0.135\nS 0.135 0.135 0.613\nS 0.613 0.135 0.135\nS 0.640 0.640 0.098"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeI2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33802", "output": "8.37 8.37 4.12\n90 90 90\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500\nI 0.313 0.313 0.000\nI 0.687 0.687 0.000\nI 0.813 0.187 0.500\nI 0.187 0.813 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.17), 754 cm-1(0.07), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58347", "output": "4.97 4.97 6.85\n90 90 90\nSi 0.690 0.690 0.500\nSi 0.810 0.190 0.750\nSi 0.190 0.810 0.250\nSi 0.310 0.310 0.000\nO 0.876 0.765 0.312\nO 0.124 0.235 0.812\nO 0.765 0.876 0.688\nO 0.265 0.624 0.062\nO 0.235 0.124 0.188\nO 0.376 0.735 0.438\nO 0.624 0.265 0.938\nO 0.735 0.376 0.562"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBF4.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.12), 412 cm-1(0.13), 1005 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21785", "output": "4.78 4.78 10.92\n90 90 119\nLi 0.549 0.000 0.333\nLi 0.000 0.549 0.667\nLi 0.451 0.451 0.000\nB 0.442 0.442 0.500\nB 0.558 0.000 0.833\nB 0.000 0.558 0.167\nF 0.403 0.139 0.467\nF 0.265 0.861 0.200\nF 0.139 0.403 0.533\nF 0.597 0.735 0.866\nF 0.427 0.082 0.934\nF 0.573 0.655 0.399\nF 0.918 0.345 0.268\nF 0.861 0.265 0.800\nF 0.345 0.918 0.732\nF 0.082 0.427 0.066\nF 0.655 0.573 0.601\nF 0.735 0.597 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHS.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.57), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51407", "output": "4.28 4.94 6.55\n90 101 90\nK 0.763 0.750 0.237\nK 0.237 0.250 0.763\nH 0.463 0.750 0.606\nH 0.537 0.250 0.394\nS 0.745 0.750 0.743\nS 0.255 0.250 0.257"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2HgO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 211 cm-1(0.6), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2409", "output": "4.13 4.13 7.75\n105 105 90\nRb 0.667 0.667 0.334\nRb 0.333 0.333 0.666\nHg 0.000 0.000 0.000\nO 0.861 0.861 0.722\nO 0.139 0.139 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4843", "output": "3.58 3.58 3.58\n41 41 41\nB 1.000 1.000 1.000\nN 0.333 0.333 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InHO2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 332 cm-1(0.96), 392 cm-1(0.83), 452 cm-1(0.89), 513 cm-1(0.47), 1317 cm-1(0.12), 1447 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51369", "output": "3.32 4.56 5.33\n90 90 90\nIn 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nH 0.500 0.500 0.000\nH 0.000 0.000 0.500\nO 0.500 0.720 0.131\nO 0.500 0.280 0.869\nO 0.000 0.780 0.631\nO 0.000 0.220 0.369"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgI.\nThe space group number is: 216.\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-1957", "output": "4.64 4.64 4.64\n60 60 60\nAg 0.000 0.000 0.000\nI 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 322 cm-1(0.76), 402 cm-1(1.0), 472 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30189", "output": "4.10 3.77 8.92\n90 90 90\nTm 0.250 0.250 0.114\nTm 0.750 0.750 0.886\nBr 0.250 0.750 0.344\nBr 0.750 0.250 0.656\nO 0.250 0.750 0.973\nO 0.750 0.250 0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoP2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.14), 352 cm-1(0.25), 382 cm-1(0.27), 583 cm-1(0.06), 693 cm-1(0.08), 834 cm-1(0.82), 894 cm-1(1.0), 965 cm-1(0.11), 1025 cm-1(0.48), 1055 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52114", "output": "4.39 4.98 4.98\n100 98 98\nCo 0.724 0.445 0.947\nP 0.132 0.005 0.797\nP 0.315 0.595 0.387\nO 0.543 0.675 0.196\nO 0.006 0.395 0.244\nO 0.224 0.887 0.505\nO 0.441 0.148 0.997\nO 0.996 0.767 0.920\nO 0.904 0.196 0.717\nO 0.451 0.472 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBiBrO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 171 cm-1(0.07), 312 cm-1(1.0), 372 cm-1(0.68), 543 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26404", "output": "5.82 5.72 7.04\n90 114 90\nSr 0.604 0.750 0.207\nSr 0.396 0.250 0.793\nBi 0.081 0.250 0.161\nBi 0.919 0.750 0.839\nBr 0.255 0.750 0.510\nBr 0.745 0.250 0.490\nO 0.765 0.000 1.000\nO 0.235 0.500 0.000\nO 0.235 -0.000 0.000\nO 0.765 0.500 1.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSeI.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 101 cm-1(0.24), 121 cm-1(0.57), 171 cm-1(0.32), 201 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5194", "output": "4.17 8.84 10.60\n90 90 90\nSb 0.750 0.118 0.129\nSb 0.750 0.618 0.371\nSb 0.250 0.882 0.871\nSb 0.250 0.382 0.629\nSe 0.750 0.333 0.453\nSe 0.250 0.667 0.547\nSe 0.250 0.167 0.953\nSe 0.750 0.833 0.047\nI 0.750 0.516 0.827\nI 0.250 0.484 0.173\nI 0.750 0.016 0.673\nI 0.250 0.984 0.327"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.94), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57604", "output": "3.91 3.91 3.91\n90 90 90\nNa 0.000 0.000 0.000\nMg 0.500 0.500 0.500\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WS4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0), 432 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28523", "output": "3.31 3.31 29.09\n90 90 119\nTe 0.333 0.667 0.413\nTe 0.333 0.667 0.281\nMo 0.333 0.667 0.115\nMo 0.333 0.667 0.579\nW 0.667 0.333 0.347\nS 0.667 0.333 0.063\nS 0.667 0.333 0.526\nS 0.667 0.333 0.168\nS 0.667 0.333 0.631"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1903", "output": "4.46 4.46 4.46\n60 60 60\nEr 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: NaClO2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.34), 402 cm-1(0.05), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53125", "output": "4.41 4.56 6.61\n107 110 84\nNa 0.066 0.947 0.006\nNa 0.566 0.447 0.506\nCl 0.513 0.420 -0.034\nCl 0.013 0.920 0.466\nO 0.822 0.436 0.898\nO 0.592 0.206 0.128\nO 0.092 0.706 0.628\nO 0.322 0.936 0.398"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KF.\nThe space group number is: 221.\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-58403", "output": "3.19 3.19 3.19\n90 90 90\nK 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW2Se4.\nThe space group number is: 8.\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-28489", "output": "3.40 3.40 20.50\n85 90 119\nTe 0.809 0.617 0.922\nTe 0.747 0.493 0.106\nMo 0.445 0.888 0.014\nW 0.225 0.451 0.674\nW 0.664 0.328 0.353\nSe 0.303 0.606 0.434\nSe 0.585 0.172 0.593\nSe 0.531 0.063 0.755\nSe 0.358 0.716 0.272"}, {"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: 503 cm-1(0.97), 523 cm-1(1.0), 553 cm-1(0.65), 633 cm-1(0.14), 794 cm-1(0.73), 905 cm-1(0.34), 1045 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29843", "output": "5.12 5.12 4.67\n90 90 122\nAl 0.358 0.683 0.981\nAl 0.684 0.357 0.981\nH 0.572 0.018 0.567\nH 0.179 0.178 0.736\nH 0.019 0.571 0.567\nH 0.188 0.966 0.261\nH 0.604 0.603 0.402\nH 0.968 0.186 0.261\nO 0.653 0.022 0.761\nO 0.378 0.376 0.765\nO 0.024 0.652 0.761\nO 0.395 0.012 0.217\nO 0.672 0.671 0.204\nO 0.013 0.394 0.217"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaTeCl.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.23), 101 cm-1(0.4), 181 cm-1(1.0), 201 cm-1(0.62), 332 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13785", "output": "4.13 5.89 14.39\n90 90 90\nGa 0.500 0.509 0.188\nGa 0.000 0.991 0.688\nGa 0.000 0.009 0.312\nGa 0.500 0.491 0.812\nTe 0.500 0.265 0.652\nTe 0.000 0.765 0.848\nTe 0.000 0.235 0.152\nTe 0.500 0.735 0.348\nCl 0.500 0.238 0.927\nCl 0.000 0.738 0.573\nCl 0.500 0.762 0.073\nCl 0.000 0.262 0.427"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSeS.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 332 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28828", "output": "3.26 3.26 33.43\n89 90 120\nW 0.334 0.669 0.090\nW 0.332 0.664 0.469\nW 0.666 0.333 0.276\nW 0.667 0.334 0.668\nSe 0.334 0.667 0.719\nSe 0.666 0.331 0.418\nSe 0.666 0.331 0.520\nSe 0.334 0.667 0.617\nS 0.333 0.666 0.322\nS 0.668 0.336 0.044\nS 0.668 0.335 0.137\nS 0.333 0.667 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4Bi2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.45), 151 cm-1(0.12), 211 cm-1(0.25), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35506", "output": "5.03 5.03 9.44\n105 105 90\nSr 0.167 0.167 0.333\nSr 0.833 0.833 0.667\nSr 0.000 0.500 0.000\nSr 0.500 0.000 0.000\nBi 0.361 0.361 0.721\nBi 0.639 0.639 0.279\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe space group number is: 60.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.15), 281 cm-1(0.34), 332 cm-1(0.82), 382 cm-1(0.22), 402 cm-1(0.42), 513 cm-1(0.81), 533 cm-1(1.0), 603 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4723", "output": "4.36 4.84 5.40\n90 90 90\nGe 0.500 0.250 0.659\nGe 0.000 0.750 0.841\nGe 0.500 0.750 0.341\nGe 0.000 0.250 0.159\nO 0.767 0.579 0.112\nO 0.267 0.421 0.388\nO 0.733 0.079 0.388\nO 0.233 0.921 0.112\nO 0.767 0.079 0.888\nO 0.267 0.921 0.612\nO 0.733 0.579 0.612\nO 0.233 0.421 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa2I6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52322", "output": "7.69 8.66 13.87\n90 123 90\nBa 0.051 0.364 0.498\nBa 0.051 0.636 -0.002\nCa 0.263 0.759 0.745\nCa 0.771 0.759 0.252\nCa 0.263 0.241 0.245\nCa 0.771 0.241 0.752\nI 0.646 0.196 0.498\nI 0.538 0.435 0.185\nI 0.857 0.720 0.498\nI 0.164 0.435 0.811\nI 0.998 0.072 0.315\nI 0.538 0.565 0.685\nI 0.646 0.804 0.998\nI 0.364 0.928 0.181\nI 0.857 0.280 -0.002\nI 0.164 0.565 0.311\nI 0.364 0.072 0.681\nI 0.998 0.928 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6MnTe4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 141 cm-1(0.62), 191 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49210", "output": "10.02 10.02 7.67\n90 90 120\nNa 0.299 0.149 0.457\nNa 0.947 0.473 0.129\nNa 0.473 0.947 0.629\nNa 0.527 0.053 0.129\nNa 0.527 0.473 0.129\nNa 0.053 0.527 0.629\nNa 0.473 0.527 0.629\nNa 0.851 0.149 0.457\nNa 0.851 0.701 0.457\nNa 0.149 0.299 0.957\nNa 0.149 0.851 0.957\nNa 0.701 0.851 0.957\nMn 0.667 0.333 0.748\nMn 0.333 0.667 0.248\nTe 0.815 0.185 0.859\nTe 0.667 0.333 0.392\nTe 0.333 0.667 0.892\nTe 0.369 0.185 0.859\nTe 0.185 0.815 0.359\nTe 0.185 0.369 0.359\nTe 0.815 0.631 0.859\nTe 0.631 0.815 0.359"}, {"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), 241 cm-1(0.46), 271 cm-1(0.73), 342 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28734", "output": "3.35 3.35 36.15\n90 89 119\nTe 0.667 0.333 0.415\nTe 0.667 0.334 0.520\nMo 0.333 0.667 0.100\nMo 0.667 0.333 0.275\nW 0.333 0.667 0.467\nW 0.667 0.333 0.661\nSe 0.333 0.667 0.321\nSe 0.333 0.667 0.707\nSe 0.333 0.667 0.229\nSe 0.333 0.667 0.614\nS 0.667 0.333 0.058\nS 0.667 0.333 0.142"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAgP2Se6.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.45), 111 cm-1(0.58), 141 cm-1(0.64), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4501", "output": "6.40 6.41 7.00\n81 72 60\nV 0.327 0.346 0.000\nAg 0.666 0.668 -0.000\nP 0.050 0.006 0.833\nP 0.944 0.006 0.167\nSe 0.953 0.653 0.260\nSe 0.394 0.653 0.740\nSe 0.115 0.324 0.747\nSe 0.561 0.324 0.253\nSe 0.234 0.044 0.252\nSe 0.722 0.044 0.748"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAuO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 151 cm-1(0.09), 261 cm-1(0.37), 312 cm-1(0.34), 432 cm-1(0.16), 482 cm-1(1.0), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36795", "output": "3.89 6.33 6.33\n108 90 90\nBa 0.000 0.500 0.000\nBa -0.000 -0.000 0.500\nAu 0.500 -0.000 -0.000\nAu 0.500 0.500 0.500\nO 0.727 0.753 0.753\nO 0.500 0.301 0.699\nO 0.500 0.699 0.301\nO 0.273 0.247 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAcTe2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 131 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40948", "output": "5.78 5.78 5.78\n60 60 60\nK 0.750 0.750 0.750\nAc 0.250 0.250 0.250\nTe 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSmTe2.\nThe space group number is: 166.\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-37114", "output": "4.57 4.57 8.87\n75 75 60\nRb 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nTe 0.765 0.765 0.706\nTe 0.235 0.235 0.294"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.55), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22677", "output": "3.29 4.10 4.10\n47 66 66\nCa 0.500 0.500 0.500\nO 0.112 0.888 0.888\nO 0.888 0.112 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCl.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23862", "output": "3.97 3.97 3.97\n60 60 59\nNa 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: Ba2Ti3Tl2O10.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.18), 201 cm-1(0.65), 231 cm-1(0.91), 281 cm-1(0.82), 342 cm-1(0.84), 392 cm-1(0.75), 492 cm-1(1.0), 563 cm-1(0.61), 593 cm-1(0.77), 623 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9454", "output": "3.97 3.98 16.34\n90 92 89\nBa 0.821 0.773 0.259\nBa 0.283 0.298 0.739\nTi 0.828 0.806 0.860\nTi 0.304 0.244 0.134\nTi 0.746 0.321 0.995\nTl 0.172 0.279 0.436\nTl 0.772 0.788 0.586\nO 0.305 0.794 0.140\nO 0.339 0.296 0.249\nO 0.805 0.294 0.115\nO 0.299 0.307 0.008\nO 0.761 0.797 0.727\nO 0.276 0.804 0.847\nO 0.511 0.780 0.471\nO 0.784 0.305 0.869\nO 0.052 0.288 0.585\nO 0.792 0.808 0.975"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.46), 261 cm-1(0.08), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2484", "output": "5.92 5.92 5.92\n60 60 60\nNa 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nF 0.229 0.771 0.771\nF 0.229 0.771 0.229\nF 0.771 0.229 0.229\nF 0.771 0.771 0.229\nF 0.229 0.229 0.771\nF 0.771 0.229 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 201 cm-1(1.0), 352 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34355", "output": "9.68 9.68 6.23\n90 90 120\nHo 0.154 0.794 0.275\nHo 0.360 0.154 0.775\nHo 0.640 0.846 0.275\nHo 0.846 0.206 0.775\nHo 0.794 0.640 0.775\nHo 0.206 0.360 0.275\nCu 0.000 0.000 0.155\nCu 0.000 0.000 0.655\nSn 0.333 0.667 0.838\nSn 0.667 0.333 0.338\nS 0.735 0.881 0.694\nS 0.146 0.265 0.694\nS 0.521 0.441 0.522\nS 0.920 0.479 0.522\nS 0.881 0.146 0.194\nS 0.119 0.854 0.694\nS 0.265 0.119 0.194\nS 0.559 0.080 0.522\nS 0.441 0.920 0.022\nS 0.479 0.559 0.022\nS 0.333 0.667 0.452\nS 0.080 0.521 0.022\nS 0.854 0.735 0.194\nS 0.667 0.333 0.952"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1312", "output": "3.22 3.22 3.22\n60 60 60\nB 0.000 0.000 0.000\nP 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNaBr.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63938", "output": "5.79 5.79 5.79\n60 60 60\nBa 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiN3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.58), 302 cm-1(1.0), 613 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1411", "output": "3.21 3.21 4.88\n77 77 61\nLi 0.000 0.000 0.000\nN 0.615 0.615 0.260\nN 0.385 0.385 0.740\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3CrO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.6), 452 cm-1(0.62), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42740", "output": "4.44 4.44 8.53\n89 90 90\nLi 0.000 0.500 0.188\nLi 0.000 0.500 0.688\nLi 0.500 0.500 0.938\nLi 0.500 -0.000 0.188\nLi 0.500 -0.000 0.688\nLi 0.000 -0.000 0.438\nCr -0.000 0.000 0.938\nCr 0.500 0.500 0.438\nO 0.725 0.725 0.322\nO 0.775 0.225 0.053\nO 0.225 0.225 0.822\nO 0.725 0.275 0.553\nO 0.275 0.725 0.553\nO 0.775 0.775 0.822\nO 0.225 0.775 0.053\nO 0.275 0.275 0.322"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2SO2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 291 cm-1(0.91), 402 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22531", "output": "3.87 3.88 12.10\n90 90 90\nBi 0.500 0.451 0.857\nBi 0.500 0.549 0.143\nBi 0.000 0.951 0.643\nBi 0.000 0.049 0.357\nS 0.000 0.000 0.000\nS 0.500 0.500 0.500\nO 0.000 0.464 0.750\nO 0.000 0.536 0.250\nO 0.500 0.964 0.750\nO 0.500 0.036 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In2HgTe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.62), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3408", "output": "6.33 6.33 7.73\n114 114 90\nIn 0.250 0.750 0.500\nIn 0.500 0.500 0.000\nHg 0.000 0.000 0.000\nTe 0.858 0.916 0.279\nTe 0.421 0.364 0.279\nTe 0.084 0.579 0.721\nTe 0.636 0.142 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTaO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 191 cm-1(0.21), 523 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1127", "output": "4.02 4.02 4.02\n90 90 90\nK 0.500 0.500 0.500\nTa 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaAlF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.21), 241 cm-1(0.24), 392 cm-1(0.08), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21387", "output": "5.75 5.75 5.75\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nNa 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nF 0.225 0.775 0.775\nF 0.225 0.775 0.225\nF 0.775 0.225 0.775\nF 0.225 0.225 0.775\nF 0.775 0.225 0.225\nF 0.775 0.775 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2MgH6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.13), 543 cm-1(1.0), 623 cm-1(0.57), 1156 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22682", "output": "5.47 5.47 4.19\n89 90 120\nSr 0.667 0.333 0.264\nSr 0.333 0.667 0.736\nMg 0.000 0.000 0.000\nH 0.823 0.646 0.764\nH 0.823 0.177 0.764\nH 0.354 0.177 0.764\nH 0.177 0.354 0.236\nH 0.177 0.823 0.236\nH 0.646 0.823 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNbCu2S4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.39), 191 cm-1(0.1), 412 cm-1(1.0), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9770", "output": "5.54 7.48 9.36\n90 107 90\nNa 0.721 0.750 0.657\nNa 0.064 0.250 0.343\nNb 0.883 0.750 0.229\nNb 0.654 0.250 0.771\nCu 0.749 0.000 0.000\nCu 0.749 0.500 0.000\nCu 0.375 0.750 0.216\nCu 0.159 0.250 0.784\nS 0.238 0.750 0.430\nS 0.808 0.250 0.570\nS 0.629 0.001 0.218\nS 0.411 -0.001 0.782\nS 0.002 0.250 0.991\nS 0.011 0.750 0.009\nS 0.411 0.501 0.782\nS 0.629 0.499 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtS2Cl6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 221 cm-1(0.24), 271 cm-1(0.47), 342 cm-1(0.29), 412 cm-1(1.0), 432 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8675", "output": "4.91 6.06 8.04\n101 96 100\nPt 0.500 0.500 0.500\nS 0.208 0.219 0.286\nS 0.792 0.781 0.714\nCl 0.561 0.035 0.739\nCl 0.175 0.393 0.672\nCl 0.825 0.607 0.328\nCl 0.219 0.308 0.055\nCl 0.781 0.692 0.945\nCl 0.439 -0.035 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe space group number is: 95.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.17), 312 cm-1(0.6), 342 cm-1(1.0), 402 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43910", "output": "6.03 6.03 8.45\n90 90 90\nLi 0.000 0.213 0.000\nLi 0.000 0.787 0.500\nLi 0.251 0.251 0.625\nLi 0.251 0.749 0.875\nLi 0.213 0.000 0.250\nLi 0.787 0.000 0.750\nLi 0.749 0.251 0.375\nLi 0.749 0.749 0.125\nMn 0.778 0.500 0.750\nMn 0.500 0.778 0.500\nMn 0.500 0.222 0.000\nMn 0.222 0.500 0.250\nF 0.759 -0.002 0.987\nF 0.759 0.002 0.513\nF 0.753 0.478 0.001\nF 0.753 0.522 0.499\nF 0.478 0.753 0.249\nF 0.478 0.247 0.251\nF 0.522 0.753 0.751\nF -0.002 0.759 0.263\nF 0.247 0.478 -0.001\nF 0.247 0.522 0.501\nF 0.241 0.002 0.487\nF 0.241 -0.002 0.013\nF 0.002 0.241 0.763\nF -0.002 0.241 0.237\nF 0.522 0.247 0.749\nF 0.002 0.759 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2As2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.48), 231 cm-1(0.69), 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41380", "output": "3.79 3.79 6.45\n90 90 119\nMg 0.000 0.000 0.000\nBe 0.667 0.333 0.375\nBe 0.333 0.667 0.625\nAs 0.333 0.667 0.264\nAs 0.667 0.333 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO3.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 663 cm-1(1.0), 884 cm-1(0.09), 1025 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57226", "output": "4.77 5.76 4.84\n90 119 90\nCr 0.405 0.500 0.796\nCr 0.609 0.000 0.204\nO 0.293 0.000 0.236\nO 0.914 0.000 0.552\nO 0.363 0.500 0.448\nO 0.058 0.500 0.764\nO 0.620 0.250 -0.000\nO 0.620 0.750 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfO2.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.11), 231 cm-1(0.5), 271 cm-1(0.46), 332 cm-1(0.58), 382 cm-1(1.0), 452 cm-1(0.2), 523 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52653", "output": "5.04 5.06 5.25\n90 90 90\nHf 0.267 0.242 0.033\nHf 0.267 0.742 0.467\nHf 0.733 0.242 0.533\nHf 0.733 0.742 0.967\nO 0.071 0.380 0.368\nO 0.071 0.880 0.132\nO 0.460 0.492 0.733\nO 0.460 0.992 0.767\nO 0.540 0.992 0.267\nO 0.540 0.492 0.233\nO 0.929 0.380 0.868\nO 0.929 0.880 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CuSi2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.13), 392 cm-1(0.33), 432 cm-1(0.61), 462 cm-1(0.81), 523 cm-1(0.31), 653 cm-1(0.14), 774 cm-1(1.0), 844 cm-1(0.92), 874 cm-1(0.42), 925 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50463", "output": "4.48 5.24 6.77\n80 90 64\nLi 0.160 0.707 0.435\nLi 0.720 0.579 0.145\nLi 0.298 0.421 0.855\nLi 0.867 0.293 0.565\nCu 0.002 0.000 -0.000\nSi 0.568 0.846 0.711\nSi 0.414 0.154 0.289\nO 0.332 0.899 0.226\nO 0.866 0.735 0.889\nO 0.499 0.586 0.655\nO 0.085 0.414 0.345\nO 0.601 0.265 0.111\nO 0.231 0.101 0.774\nO 0.686 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe space group number is: 51.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.18), 231 cm-1(0.75), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33951", "output": "3.38 13.61 5.80\n90 90 90\nTe -0.000 0.613 0.286\nTe -0.000 0.887 0.286\nTe 0.000 0.113 0.714\nTe 0.000 0.387 0.714\nMo 0.000 0.250 0.368\nMo 0.500 0.750 0.104\nMo 0.500 0.250 0.896\nMo -0.000 0.750 0.632\nS 0.500 0.138 0.217\nS 0.500 0.362 0.217\nS 0.500 0.638 0.783\nS 0.500 0.862 0.783"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiOF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.35), 161 cm-1(0.42), 342 cm-1(1.0), 513 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8574", "output": "3.78 3.78 6.19\n90 90 90\nBi 0.500 0.000 0.789\nBi 0.000 0.500 0.211\nO 0.500 0.500 0.000\nO 0.000 0.000 0.000\nF 0.000 0.500 0.646\nF 0.500 0.000 0.354"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPS3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 121 cm-1(0.1), 241 cm-1(0.13), 261 cm-1(0.13), 291 cm-1(0.17), 402 cm-1(0.11), 513 cm-1(1.0), 543 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5311", "output": "6.35 6.30 7.19\n96 106 119\nHg 0.115 0.744 0.333\nHg 0.885 0.256 0.667\nP 0.546 0.564 0.670\nP 0.454 0.436 0.330\nS 0.506 0.141 0.281\nS 0.494 0.859 0.719\nS 0.076 0.326 0.186\nS 0.924 0.674 0.814\nS 0.294 0.254 0.738\nS 0.706 0.746 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51876", "output": "4.25 4.25 4.66\n90 90 90\nC 0.500 0.500 0.500\nC 0.000 0.000 0.000\nO 0.305 0.695 0.500\nO 0.695 0.305 0.500\nO 0.195 0.195 0.000\nO 0.805 0.805 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.41), 281 cm-1(1.0), 352 cm-1(0.63), 442 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28578", "output": "3.26 3.26 25.69\n89 90 120\nMo 0.334 0.667 0.006\nMo 0.333 0.666 0.496\nMo 0.667 0.333 0.255\nW 0.667 0.334 0.746\nSe 0.333 0.667 0.813\nSe 0.667 0.334 0.940\nSe 0.667 0.334 0.072\nSe 0.334 0.667 0.680\nS 0.333 0.666 0.315\nS 0.666 0.333 0.436\nS 0.666 0.332 0.556\nS 0.333 0.667 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCClO.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 191 cm-1(0.43), 241 cm-1(0.14), 322 cm-1(0.08), 432 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29511", "output": "3.63 4.92 8.09\n90 90 90\nCu 0.500 0.501 0.148\nCu 0.000 0.001 0.852\nC 0.000 0.217 0.670\nC 0.500 0.717 0.330\nCl 0.000 0.191 0.121\nCl 0.500 0.691 0.879\nO 0.000 0.347 0.552\nO 0.500 0.847 0.448"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrP2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 251 cm-1(0.2), 312 cm-1(0.15), 382 cm-1(0.28), 442 cm-1(0.41), 533 cm-1(0.35), 905 cm-1(0.65), 975 cm-1(0.86), 995 cm-1(1.0), 1075 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43820", "output": "5.20 7.18 8.32\n89 89 62\nLi 0.226 0.060 0.151\nLi 0.494 0.318 0.371\nLi 0.506 0.682 0.871\nLi 0.774 0.940 0.651\nCr 0.510 0.289 0.002\nCr 0.490 0.711 0.502\nP 0.103 0.074 0.784\nP 0.118 0.486 0.691\nP 0.882 0.514 0.191\nP 0.897 0.926 0.284\nO 0.696 0.996 0.429\nO 0.857 0.746 0.190\nO 0.791 0.647 0.686\nO 0.750 0.485 0.349\nO 0.722 0.508 0.041\nO 0.278 0.492 0.541\nO 0.807 0.105 0.162\nO 0.209 0.353 0.186\nO 0.143 0.254 0.690\nO 0.304 0.004 0.929\nO 0.193 0.895 0.662\nO 0.780 0.148 0.815\nO 0.250 0.515 0.849\nO 0.220 0.852 0.315"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErSeI.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.41), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3990", "output": "4.18 5.60 8.81\n90 90 90\nEr 0.500 0.000 0.875\nEr 0.000 0.500 0.125\nSe 0.500 0.500 0.907\nSe 0.000 0.000 0.093\nI 0.000 0.000 0.629\nI 0.500 0.500 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2RbSb.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38502", "output": "6.00 6.00 6.00\n60 60 60\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nRb 0.250 0.250 0.250\nSb 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIn2Te4.\nThe space group number is: 97.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.44), 141 cm-1(1.0), 161 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8788", "output": "7.07 7.07 7.07\n104 104 119\nBa 0.750 0.750 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nTe 0.182 0.318 0.500\nTe 0.318 0.818 0.136\nTe 0.682 0.182 0.864\nTe 0.818 0.682 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be4TeO7.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.12), 372 cm-1(0.2), 643 cm-1(0.4), 714 cm-1(0.71), 734 cm-1(1.0), 794 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12782", "output": "5.41 5.41 5.41\n60 60 60\nBe 0.627 0.627 0.627\nBe 0.627 0.119 0.627\nBe 0.627 0.627 0.119\nBe 0.119 0.627 0.627\nTe 0.000 0.000 0.000\nO 0.750 0.750 0.750\nO 0.746 0.254 0.254\nO 0.254 0.254 0.746\nO 0.746 0.746 0.254\nO 0.254 0.746 0.746\nO 0.254 0.746 0.254\nO 0.746 0.254 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaZnTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.83), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66567", "output": "5.61 5.61 5.61\n60 60 60\nBa 0.750 0.750 0.750\nZn 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSb2O6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.09), 131 cm-1(0.15), 201 cm-1(0.41), 241 cm-1(0.57), 271 cm-1(0.62), 302 cm-1(0.36), 372 cm-1(0.69), 452 cm-1(0.52), 543 cm-1(0.14), 633 cm-1(0.79), 663 cm-1(1.0), 704 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9228", "output": "5.20 5.43 7.59\n89 89 90\nZn 0.477 0.438 0.250\nZn 0.977 0.062 0.750\nSb 0.497 0.996 0.001\nSb 0.997 0.504 0.999\nSb 0.997 0.504 0.501\nSb 0.497 0.996 0.499\nO 0.355 0.962 0.750\nO 0.855 0.538 0.250\nO 0.324 0.681 0.066\nO 0.824 0.819 0.934\nO 0.201 0.209 0.431\nO 0.201 0.209 0.069\nO 0.701 0.291 0.931\nO 0.614 0.059 0.250\nO 0.824 0.819 0.566\nO 0.324 0.681 0.434\nO 0.701 0.291 0.569\nO 0.114 0.441 0.750"}, {"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: 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28784", "output": "3.29 3.29 34.40\n89 89 120\nMo 0.333 0.667 0.092\nMo 0.667 0.333 0.284\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.470\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.705\nSe 0.667 0.333 0.043\nSe 0.667 0.333 0.141\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.426\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCl3.\nThe space group number is: 176.\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-57020", "output": "7.33 7.33 4.07\n90 90 120\nTb 0.667 0.333 0.250\nTb 0.333 0.667 0.750\nCl 0.699 0.612 0.750\nCl 0.612 0.912 0.250\nCl 0.388 0.088 0.750\nCl 0.912 0.301 0.750\nCl 0.301 0.388 0.250\nCl 0.088 0.699 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeF4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.41), 704 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22445", "output": "4.66 4.66 4.66\n109 109 109\nGe 0.000 0.000 0.000\nF -0.000 -0.000 0.630\nF 0.370 0.370 0.370\nF 0.630 0.000 -0.000\nF -0.000 0.630 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2Te4.\nThe space group number is: 82.\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-3468", "output": "6.20 6.20 7.64\n113 113 90\nZn 0.000 0.000 0.000\nIn 0.500 0.500 0.000\nIn 0.250 0.750 0.500\nTe 0.401 0.344 0.267\nTe 0.077 0.599 0.733\nTe 0.656 0.135 0.733\nTe 0.865 0.923 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.19), 161 cm-1(0.36), 201 cm-1(0.76), 231 cm-1(1.0), 281 cm-1(0.25), 332 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57585", "output": "10.15 10.15 6.10\n90 90 120\nNd 0.781 0.642 0.260\nNd 0.861 0.219 0.260\nNd 0.219 0.358 0.760\nNd 0.642 0.861 0.760\nNd 0.139 0.781 0.760\nNd 0.358 0.139 0.260\nCu 0.000 0.000 0.702\nCu 0.000 0.000 0.202\nSn 0.667 0.333 0.833\nSn 0.333 0.667 0.333\nS 0.154 0.256 0.220\nS 0.484 0.570 0.505\nS 0.102 0.846 0.220\nS 0.256 0.102 0.720\nS 0.667 0.333 0.443\nS 0.333 0.667 0.943\nS 0.898 0.154 0.720\nS 0.430 0.914 0.505\nS 0.744 0.898 0.220\nS 0.516 0.430 0.005\nS 0.570 0.086 0.005\nS 0.914 0.484 0.005\nS 0.086 0.516 0.505\nS 0.846 0.744 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.14), 231 cm-1(0.61), 543 cm-1(0.19), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34234", "output": "5.61 5.61 5.61\n89 89 89\nRb 0.489 0.489 0.489\nRb 0.488 0.920 0.920\nRb 0.920 0.920 0.488\nRb 0.920 0.488 0.920\nC 0.205 0.205 0.205\nO 0.354 0.354 0.055\nO 0.354 0.055 0.354\nO 0.055 0.354 0.354\nO 0.056 0.056 0.056"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiClO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.12), 211 cm-1(0.18), 251 cm-1(0.22), 302 cm-1(1.0), 422 cm-1(0.48), 503 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29375", "output": "4.22 6.14 7.63\n100 90 90\nCd 0.750 0.657 0.902\nCd 0.250 0.343 0.098\nBi 0.250 0.306 0.596\nBi 0.750 0.694 0.404\nCl 0.250 0.966 0.194\nCl 0.750 0.034 0.806\nO 0.250 0.513 0.855\nO 0.750 0.487 0.145\nO 0.750 0.452 0.591\nO 0.250 0.548 0.409"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BH3NF4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 231 cm-1(0.26), 905 cm-1(0.79), 995 cm-1(0.74), 1035 cm-1(1.0), 1095 cm-1(0.16), 1538 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33326", "output": "5.32 5.13 6.51\n106 107 97\nB 0.642 0.747 0.321\nB 0.358 0.253 0.679\nH 0.868 0.705 0.876\nH 0.132 0.295 0.124\nH 0.173 0.875 0.887\nH 0.827 0.125 0.113\nH 0.139 0.842 0.132\nH 0.861 0.158 0.868\nN 0.960 0.131 0.023\nN 0.040 0.869 0.977\nF 0.779 0.863 0.558\nF 0.221 0.137 0.442\nF 0.617 0.963 0.222\nF 0.383 0.037 0.778\nF 0.370 0.602 0.273\nF 0.630 0.398 0.727\nF 0.779 0.565 0.218\nF 0.221 0.435 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfZnN2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 422 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36531", "output": "3.26 3.26 5.32\n90 90 120\nHf 0.667 0.333 0.792\nZn 0.000 0.000 0.343\nN 0.000 0.000 0.977\nN 0.333 0.667 0.541"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 231 cm-1(0.97), 271 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53421", "output": "5.10 4.73 4.88\n90 92 90\nAg 0.460 0.000 0.043\nAg 0.066 0.500 0.887\nAg 0.121 0.000 0.537\nS -0.047 0.000 0.039\nI 0.531 0.500 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSi4O9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.07), 372 cm-1(0.18), 402 cm-1(0.24), 472 cm-1(0.29), 543 cm-1(0.29), 734 cm-1(0.44), 894 cm-1(0.39), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45378", "output": "6.56 6.56 9.46\n90 90 120\nBa 0.333 0.667 0.500\nBa 0.333 0.667 0.000\nSi 0.667 0.333 0.000\nSi 0.788 0.699 0.750\nSi 0.301 0.088 0.750\nSi 0.667 0.333 0.500\nSi 0.788 0.088 0.250\nSi 0.912 0.699 0.250\nSi 0.301 0.212 0.250\nSi 0.912 0.212 0.750\nO 0.894 0.338 0.607\nO 0.735 0.812 0.250\nO 0.077 0.265 0.250\nO 0.188 0.923 0.250\nO 0.077 0.812 0.750\nO 0.735 0.923 0.750\nO 0.188 0.265 0.750\nO 0.894 0.338 0.893\nO 0.894 0.556 0.393\nO 0.662 0.106 0.107\nO 0.894 0.556 0.107\nO 0.444 0.338 0.107\nO 0.662 0.556 0.893\nO 0.444 0.338 0.393\nO 0.662 0.556 0.607\nO 0.662 0.106 0.393\nO 0.444 0.106 0.893\nO 0.444 0.106 0.607"}, {"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-62390", "output": "4.68 4.68 4.68\n122 122 85\nB 0.750 0.250 0.500\nAs 0.000 0.000 0.000\nO 0.412 0.297 0.442\nO 0.855 0.969 0.558\nO 0.703 0.145 0.114\nO 0.031 0.588 0.886"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.4), 281 cm-1(1.0), 352 cm-1(0.33), 402 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28713", "output": "3.26 3.26 34.76\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.280\nW 0.333 0.667 0.471\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.328\nSe 0.667 0.333 0.422\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 0.051\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: KAsF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 342 cm-1(0.32), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8056", "output": "4.83 4.83 4.83\n97 97 97\nK 0.500 0.500 0.500\nAs 0.000 0.000 0.000\nF 0.789 0.076 0.698\nF 0.076 0.698 0.789\nF 0.302 0.211 0.924\nF 0.924 0.302 0.211\nF 0.211 0.924 0.302\nF 0.698 0.789 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbB4O7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 643 cm-1(0.17), 764 cm-1(0.93), 794 cm-1(0.56), 894 cm-1(0.62), 945 cm-1(0.29), 975 cm-1(0.61), 1025 cm-1(1.0), 1065 cm-1(0.24), 1126 cm-1(0.15), 1176 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52497", "output": "4.18 4.35 10.51\n90 90 90\nYb 0.489 0.807 0.500\nYb 0.989 0.193 0.000\nB -0.001 0.821 0.750\nB -0.001 0.821 0.250\nB 0.478 0.672 0.880\nB 0.478 0.672 0.120\nB 0.499 0.179 0.750\nB 0.499 0.179 0.250\nB 0.978 0.328 0.620\nB 0.978 0.328 0.380\nO 0.634 0.282 0.368\nO 0.634 0.282 0.632\nO 0.589 0.792 0.000\nO 0.559 0.349 0.135\nO 0.559 0.349 0.865\nO 0.138 0.140 0.273\nO 0.059 0.651 0.365\nO 0.134 0.718 0.132\nO 0.134 0.718 0.868\nO 0.089 0.208 0.500\nO 0.638 0.860 0.773\nO 0.059 0.651 0.635\nO 0.138 0.140 0.727\nO 0.638 0.860 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbKGeS4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.27), 141 cm-1(0.7), 191 cm-1(0.7), 231 cm-1(1.0), 362 cm-1(0.74), 392 cm-1(0.7).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10883", "output": "6.51 6.67 8.55\n90 107 90\nTb 0.230 0.364 0.552\nTb 0.770 0.864 0.448\nK 0.738 0.877 0.937\nK 0.262 0.377 0.063\nGe 0.221 0.897 0.321\nGe 0.779 0.397 0.679\nS 0.032 0.638 0.723\nS 0.423 0.901 0.157\nS 0.566 0.464 0.424\nS 0.434 0.964 0.576\nS 0.577 0.401 0.843\nS 0.012 0.625 0.293\nS 0.968 0.138 0.277\nS 0.988 0.125 0.707"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.36), 784 cm-1(0.07), 1025 cm-1(0.87), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58385", "output": "7.07 7.07 7.07\n90 90 90\nSi 0.975 0.525 0.475\nSi 0.525 0.475 0.975\nSi 0.475 0.975 0.525\nSi 0.025 0.025 0.025\nSi 0.711 0.789 0.211\nSi 0.789 0.211 0.711\nSi 0.211 0.711 0.789\nSi 0.289 0.289 0.289\nO 0.029 0.638 0.669\nO 0.638 0.669 0.029\nO 0.844 0.656 0.344\nO 0.656 0.344 0.844\nO 0.344 0.844 0.656\nO 0.156 0.156 0.156\nO 0.529 0.862 0.331\nO 0.169 0.471 0.362\nO 0.471 0.362 0.169\nO 0.971 0.138 0.831\nO 0.669 0.029 0.638\nO 0.138 0.831 0.971\nO 0.362 0.169 0.471\nO 0.862 0.331 0.529\nO 0.331 0.529 0.862\nO 0.831 0.971 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuAgS.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.3), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4615", "output": "3.95 3.95 8.24\n90 90 119\nCu 0.468 0.532 0.751\nCu 0.532 0.468 0.251\nAg 0.000 -0.000 0.001\nAg -0.000 0.000 0.501\nS 0.193 0.807 0.251\nS 0.807 0.193 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb3GaO6.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.15), 302 cm-1(1.0), 342 cm-1(0.55), 412 cm-1(0.14), 543 cm-1(0.12), 573 cm-1(0.12), 593 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59132", "output": "5.46 7.15 7.15\n102 90 90\nTb 0.531 0.298 0.088\nTb 0.531 0.912 0.702\nTb 0.031 0.088 0.298\nTb 0.578 0.398 0.602\nTb 0.078 0.602 0.398\nTb 0.031 0.702 0.912\nGa 0.001 0.193 0.807\nGa 0.501 0.807 0.193\nO 0.322 0.895 0.422\nO 0.822 0.105 0.578\nO 0.837 0.784 0.216\nO 0.804 0.356 0.324\nO 0.304 0.644 0.676\nO 0.804 0.676 0.644\nO 0.304 0.324 0.356\nO 0.858 0.038 0.962\nO 0.358 0.962 0.038\nO 0.337 0.216 0.784\nO 0.822 0.422 0.895\nO 0.322 0.578 0.105"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnP4.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.19), 121 cm-1(1.0), 271 cm-1(0.48), 422 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49205", "output": "5.06 5.06 14.66\n90 90 90\nZn 0.805 0.805 0.500\nZn 0.695 0.305 0.750\nZn 0.305 0.695 0.250\nZn 0.195 0.195 0.000\nP 0.428 0.181 0.452\nP 0.681 0.072 0.202\nP 0.013 0.898 0.125\nP 0.987 0.102 0.625\nP 0.898 0.013 0.875\nP 0.398 0.487 0.875\nP 0.602 0.513 0.375\nP 0.513 0.602 0.625\nP 0.572 0.819 0.952\nP 0.102 0.987 0.375\nP 0.819 0.572 0.048\nP 0.319 0.928 0.702\nP 0.072 0.681 0.798\nP 0.928 0.319 0.298\nP 0.487 0.398 0.125\nP 0.181 0.428 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.23), 271 cm-1(0.12), 563 cm-1(0.13), 643 cm-1(0.18), 975 cm-1(1.0), 1015 cm-1(0.65), 1055 cm-1(0.51), 1075 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9732", "output": "4.73 4.77 6.60\n90 90 90\nCd 0.860 0.751 0.500\nCd 0.140 0.251 0.000\nS 0.337 0.231 0.500\nS 0.663 0.731 0.000\nO 0.802 0.600 0.821\nO 0.198 0.100 0.679\nO 0.198 0.100 0.321\nO 0.802 0.600 0.179\nO 0.356 0.674 0.000\nO 0.644 0.174 0.500\nO 0.699 0.040 0.000\nO 0.301 0.540 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnTlCl3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.29), 80 cm-1(1.0), 231 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56468", "output": "5.01 5.01 5.01\n90 90 90\nMn 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nCl 0.000 0.500 0.500\nCl 0.500 0.500 0.000\nCl 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 23.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.42), 211 cm-1(0.22), 553 cm-1(0.13), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34245", "output": "5.38 6.24 6.64\n118 113 90\nRb 0.480 0.377 0.290\nRb 0.811 0.913 0.290\nRb 0.189 0.623 0.710\nRb 0.520 0.087 0.710\nC 0.000 0.500 -0.000\nO 0.766 0.551 0.836\nO 0.929 0.449 0.164\nO 0.234 0.714 0.164\nO 0.071 0.286 0.836"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3Mo2Cl9.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.45), 161 cm-1(0.2), 302 cm-1(1.0), 332 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14047", "output": "7.08 7.08 17.25\n90 90 119\nRb 0.000 0.000 0.750\nRb 0.000 0.000 0.250\nRb 0.333 0.667 0.928\nRb 0.667 0.333 0.428\nRb 0.333 0.667 0.572\nRb 0.667 0.333 0.072\nMo 0.333 0.667 0.330\nMo 0.667 0.333 0.830\nMo 0.333 0.667 0.170\nMo 0.667 0.333 0.670\nCl 0.656 0.828 0.409\nCl 0.503 0.497 0.250\nCl 0.497 -0.005 0.750\nCl 0.005 0.503 0.750\nCl -0.005 0.497 0.250\nCl 0.503 0.005 0.250\nCl 0.497 0.503 0.750\nCl 0.344 0.172 0.909\nCl 0.656 0.828 0.091\nCl 0.172 0.828 0.091\nCl 0.172 0.344 0.091\nCl 0.172 0.828 0.409\nCl 0.828 0.172 0.909\nCl 0.344 0.172 0.591\nCl 0.828 0.172 0.591\nCl 0.828 0.656 0.591\nCl 0.828 0.656 0.909\nCl 0.172 0.344 0.409"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.07), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43368", "output": "6.66 6.66 6.66\n90 90 90\nAg 0.077 0.077 0.077\nAg 0.423 0.923 0.577\nAg 0.577 0.423 0.923\nAg 0.923 0.577 0.423\nCl 0.087 0.587 0.913\nCl 0.413 0.413 0.413\nCl 0.587 0.913 0.087\nCl 0.913 0.087 0.587\nO 0.797 0.914 0.494\nO 0.703 0.086 0.994\nO 0.586 0.506 0.297\nO 0.506 0.297 0.586\nO 0.494 0.797 0.914\nO 0.086 0.994 0.703\nO 0.297 0.586 0.506\nO 0.203 0.414 0.006\nO 0.914 0.494 0.797\nO 0.006 0.203 0.414\nO 0.414 0.006 0.203\nO 0.994 0.703 0.086"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.34), 281 cm-1(1.0), 332 cm-1(0.14), 402 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29173", "output": "3.26 3.26 36.60\n90 90 119\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 0.048\nSe 0.667 0.333 0.423\nSe 0.667 0.333 0.140\nSe 0.667 0.333 0.516\nS 0.333 0.667 0.324\nS 0.333 0.667 0.700\nS 0.333 0.667 0.239\nS 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCuSn.\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-17198", "output": "4.40 4.40 6.88\n90 90 120\nSc 0.000 0.000 0.003\nSc 0.000 0.000 0.503\nCu 0.333 0.667 0.170\nCu 0.667 0.333 0.670\nSn 0.333 0.667 0.771\nSn 0.667 0.333 0.271"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlSiO4.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.33), 543 cm-1(0.12), 603 cm-1(0.09), 663 cm-1(0.24), 905 cm-1(1.0), 965 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57519", "output": "4.95 6.58 10.06\n90 90 90\nLi 0.256 0.989 0.351\nLi 0.756 0.489 0.149\nLi 0.756 0.011 0.649\nLi 0.256 0.511 0.851\nAl 0.752 0.511 0.673\nAl 0.252 0.011 0.827\nAl 0.252 0.489 0.327\nAl 0.752 0.989 0.173\nSi 0.751 0.727 0.409\nSi 0.751 0.773 0.909\nSi 0.251 0.227 0.091\nSi 0.251 0.273 0.591\nO 0.313 0.227 0.931\nO 0.358 0.062 0.661\nO 0.858 0.938 0.339\nO 0.358 0.438 0.161\nO 0.313 0.273 0.431\nO 0.858 0.562 0.839\nO 0.400 0.462 0.669\nO 0.900 0.962 0.831\nO 0.813 0.727 0.569\nO 0.900 0.538 0.331\nO 0.424 0.711 0.380\nO 0.924 0.289 0.620\nO 0.924 0.211 0.120\nO 0.400 0.038 0.169\nO 0.424 0.789 0.880\nO 0.813 0.773 0.069"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBr3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.08), 191 cm-1(0.09), 312 cm-1(0.81), 352 cm-1(0.91), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4264", "output": "7.49 6.89 10.07\n90 96 90\nAl 0.702 0.096 0.050\nAl 0.298 0.596 0.450\nAl 0.298 0.904 0.950\nAl 0.702 0.404 0.550\nBr 0.912 0.911 0.170\nBr 0.088 0.411 0.330\nBr 0.088 0.089 0.830\nBr 0.912 0.589 0.670\nBr 0.751 0.411 0.006\nBr 0.249 0.911 0.494\nBr 0.249 0.589 0.994\nBr 0.751 0.089 0.506\nBr 0.422 0.071 0.153\nBr 0.578 0.571 0.347\nBr 0.578 0.929 0.847\nBr 0.422 0.429 0.653"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5PS4Cl2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.44), 161 cm-1(0.91), 251 cm-1(0.23), 291 cm-1(0.55), 322 cm-1(0.9), 352 cm-1(1.0), 392 cm-1(0.59), 513 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35635", "output": "5.93 5.98 7.15\n90 90 119\nLi 0.300 0.383 0.754\nLi 0.917 0.617 0.246\nLi 0.300 0.383 0.246\nLi 0.917 0.617 0.754\nLi 0.621 0.000 0.500\nP 0.564 0.000 0.000\nS 0.931 0.323 0.000\nS 0.608 0.677 0.000\nS 0.361 0.000 0.765\nS 0.361 0.000 0.235\nCl 0.681 0.648 0.500\nCl 0.032 0.352 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1729", "output": "5.31 5.31 5.31\n39 39 39\nCd 0.000 0.000 0.000\nC 0.500 0.500 0.500\nN 0.584 0.584 0.584\nN 0.416 0.416 0.416"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnPH2O5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.17), 231 cm-1(0.22), 281 cm-1(0.24), 332 cm-1(0.19), 392 cm-1(0.31), 543 cm-1(0.14), 583 cm-1(0.27), 734 cm-1(0.27), 864 cm-1(0.91), 965 cm-1(1.0), 1035 cm-1(0.56), 1568 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42689", "output": "4.69 5.74 7.95\n90 90 90\nLi 0.089 0.000 0.449\nLi 0.589 0.500 0.551\nMn 0.028 0.000 0.978\nMn 0.528 0.500 0.022\nP 0.594 0.000 0.236\nP 0.094 0.500 0.764\nH 0.067 0.636 0.213\nH 0.567 0.864 0.787\nH 0.567 0.136 0.787\nH 0.067 0.364 0.213\nO 0.222 0.715 0.861\nO 0.264 0.000 0.223\nO 0.688 0.000 0.420\nO 0.695 0.000 0.785\nO 0.722 0.215 0.139\nO 0.222 0.285 0.861\nO 0.195 0.500 0.215\nO 0.188 0.500 0.580\nO 0.764 0.500 0.777\nO 0.722 0.785 0.139"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2MgAlF7.\nThe space group number is: 46.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.15), 131 cm-1(0.31), 221 cm-1(0.2), 322 cm-1(0.41), 392 cm-1(0.16), 523 cm-1(1.0), 613 cm-1(0.78), 633 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23351", "output": "7.09 7.17 7.17\n61 60 60\nNa 0.412 0.500 0.500\nNa 0.912 0.000 -0.000\nNa 0.911 0.501 0.999\nNa 0.411 0.499 0.001\nMg 0.411 1.000 0.500\nMg 0.911 0.000 0.500\nAl 0.911 0.500 0.500\nAl 0.411 -0.000 0.000\nF 0.998 0.636 0.190\nF 0.824 0.364 0.810\nF 0.498 0.690 0.136\nF 0.210 0.318 0.456\nF 0.161 0.886 0.614\nF 0.112 0.044 0.182\nF 0.338 0.956 0.818\nF 0.612 0.682 0.544\nF 0.838 0.318 0.456\nF 0.485 0.044 0.182\nF 0.710 0.956 0.818\nF 0.985 0.682 0.544\nF 0.661 0.114 0.386\nF 0.324 0.310 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InPbCl3.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.2), 111 cm-1(0.49), 131 cm-1(1.0), 161 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36947", "output": "5.67 5.67 5.67\n89 89 90\nIn 0.928 0.916 0.086\nPb 0.508 0.496 0.506\nCl 0.557 -0.001 0.458\nCl 0.011 0.544 0.456\nCl 0.556 0.545 0.003"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3SbSe3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.29), 121 cm-1(0.48), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49391", "output": "10.13 10.13 10.13\n90 90 90\nRb 0.320 0.320 0.320\nRb 0.180 0.680 0.820\nRb 0.820 0.180 0.680\nRb 0.680 0.820 0.180\nRb 0.573 0.573 0.573\nRb 0.927 0.427 0.073\nRb 0.073 0.927 0.427\nRb 0.427 0.073 0.927\nRb 0.812 0.812 0.812\nRb 0.688 0.188 0.312\nRb 0.312 0.688 0.188\nRb 0.188 0.312 0.688\nSb 0.970 0.530 0.470\nSb 0.530 0.470 0.970\nSb 0.470 0.970 0.530\nSb 0.030 0.030 0.030\nSe 0.215 0.605 0.497\nSe 0.497 0.215 0.605\nSe 0.605 0.497 0.215\nSe 0.895 0.503 0.715\nSe 0.997 0.285 0.395\nSe 0.395 0.997 0.285\nSe 0.003 0.785 0.105\nSe 0.503 0.715 0.895\nSe 0.105 0.003 0.785\nSe 0.715 0.895 0.503\nSe 0.785 0.105 0.003\nSe 0.285 0.395 0.997"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTeHO4.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.27), 271 cm-1(0.7), 312 cm-1(0.5), 362 cm-1(0.99), 462 cm-1(1.0), 573 cm-1(0.41), 704 cm-1(0.4), 744 cm-1(0.23), 1417 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50487", "output": "4.61 6.07 4.98\n90 88 90\nLi 0.540 0.250 0.473\nLi 0.540 0.750 0.473\nTe 0.001 0.500 0.992\nTe 0.001 0.000 0.992\nH 0.069 0.000 0.515\nH 0.069 0.500 0.515\nO 0.233 0.000 0.649\nO 0.233 0.500 0.649\nO 0.246 0.250 0.119\nO 0.246 0.750 0.119\nO 0.778 0.750 0.835\nO 0.778 0.250 0.835\nO 0.787 0.000 0.318\nO 0.787 0.500 0.318"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdS2.\nThe space group number is: 61.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.34), 171 cm-1(0.43), 201 cm-1(0.2), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-155", "output": "5.53 5.61 7.55\n90 90 90\nPd 0.500 0.000 0.500\nPd 0.000 0.500 0.500\nPd 0.500 0.500 0.000\nPd 0.000 0.000 0.000\nS 0.605 0.110 0.083\nS 0.105 0.390 0.917\nS 0.395 0.610 0.417\nS 0.895 0.890 0.583\nS 0.105 0.110 0.417\nS 0.605 0.390 0.583\nS 0.895 0.610 0.083\nS 0.395 0.890 0.917"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNa2BN2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.08), 251 cm-1(0.3), 1648 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35159", "output": "4.21 4.21 5.97\n110 110 90\nK 0.500 0.500 0.000\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nB 0.000 0.000 0.000\nN 0.870 0.870 0.740\nN 0.130 0.130 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbNaF4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.92), 261 cm-1(1.0), 312 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53045", "output": "5.63 5.64 6.23\n117 115 90\nYb 0.014 0.005 -0.000\nYb 0.735 0.245 0.500\nNa 0.485 0.495 -0.001\nNa 0.265 0.755 0.501\nF 0.370 0.884 0.241\nF 0.879 0.370 0.259\nF 0.101 0.611 0.724\nF 0.649 0.639 0.776\nF 0.871 0.880 0.241\nF 0.650 0.137 0.776\nF 0.100 0.113 0.724\nF 0.380 0.365 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2Se4.\nThe space group number is: 121.\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-8795", "output": "5.82 5.82 7.05\n114 114 89\nZn 0.000 0.000 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nSe 0.157 0.157 0.785\nSe 0.372 0.843 0.215\nSe 0.628 0.628 0.785\nSe 0.843 0.372 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSiN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.14), 663 cm-1(1.0), 744 cm-1(0.96), 834 cm-1(0.84), 864 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7815", "output": "4.08 4.08 5.00\n114 114 90\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nSi 0.500 0.500 -0.000\nSi 0.750 0.250 0.500\nN 0.379 0.375 0.250\nN 0.871 0.875 0.250\nN 0.125 0.621 0.750\nN 0.625 0.129 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.08), 352 cm-1(0.11), 432 cm-1(0.47), 462 cm-1(0.28), 683 cm-1(0.4), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46536", "output": "5.52 5.47 4.91\n90 90 59\nLi 0.835 0.659 0.522\nLi 0.506 0.659 0.022\nLi 0.494 0.341 0.522\nLi 0.165 0.341 0.022\nCr 0.822 0.000 0.019\nCr 0.178 0.000 0.519\nO 0.828 0.693 0.921\nO 0.479 0.693 0.421\nO 0.521 0.307 0.921\nO 0.172 0.307 0.421\nO 0.863 0.000 0.393\nO 0.137 0.000 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeF2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1936", "output": "4.19 4.19 4.62\n116 116 90\nXe 0.000 0.000 0.000\nF 0.706 0.706 0.412\nF 0.294 0.294 0.588"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(0.23), 754 cm-1(0.13), 1035 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26341", "output": "5.08 5.08 5.08\n86 121 121\nSi 0.000 -0.000 0.000\nSi 0.500 0.750 0.250\nO 0.358 0.375 0.233\nO 0.858 0.983 0.625\nO 0.142 0.767 0.125\nO 0.642 0.875 0.017"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2CSO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.22), 704 cm-1(1.0), 874 cm-1(0.16), 935 cm-1(0.34), 985 cm-1(0.45), 1156 cm-1(0.2), 1367 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33892", "output": "4.64 5.38 7.75\n90 90 115\nH 0.749 0.847 0.681\nH 0.251 0.153 0.181\nH 0.902 0.153 0.819\nH 0.098 0.847 0.319\nC 0.956 0.000 0.750\nC 0.044 -0.000 0.250\nS 0.172 0.344 0.500\nS 0.828 0.656 0.000\nO 0.919 0.136 0.368\nO 0.081 0.864 0.868\nO 0.783 0.864 0.132\nO 0.217 0.136 0.632\nO 0.472 0.485 0.417\nO 0.528 0.515 0.917\nO 0.987 0.515 0.083\nO 0.013 0.485 0.583"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PdC2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 171 cm-1(0.54), 312 cm-1(1.0), 513 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8070", "output": "4.45 4.45 5.27\n90 90 119\nNa 0.333 0.667 0.280\nNa 0.667 0.333 0.720\nPd 0.000 0.000 0.000\nC 0.000 0.000 0.380\nC 0.000 0.000 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3Si2H4O9.\nThe space group number is: 157.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.89), 523 cm-1(0.28), 633 cm-1(0.23), 663 cm-1(0.29), 894 cm-1(1.0), 1005 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12567", "output": "5.35 5.35 7.28\n90 90 120\nMg 0.331 -0.000 0.460\nMg -0.000 0.331 0.460\nMg 0.669 0.669 0.460\nSi 0.333 0.667 0.075\nSi 0.667 0.333 0.075\nH 0.000 0.652 0.727\nH 0.652 0.000 0.727\nH 0.000 0.000 0.170\nH 0.348 0.348 0.727\nO 0.000 0.665 0.594\nO 0.000 0.000 0.304\nO 0.333 0.667 0.296\nO 0.667 0.333 0.296\nO 0.513 -0.000 0.991\nO -0.000 0.513 0.991\nO 0.487 0.487 0.991\nO 0.665 0.000 0.594\nO 0.335 0.335 0.594"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.36), 251 cm-1(0.43), 442 cm-1(1.0), 543 cm-1(0.12), 724 cm-1(0.37), 925 cm-1(0.26), 1065 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29315", "output": "3.58 6.33 7.19\n89 90 90\nV 0.750 0.742 0.720\nV 0.250 0.258 0.280\nV 0.750 0.195 0.901\nV 0.250 0.805 0.099\nO 0.250 0.741 0.806\nO 0.750 0.259 0.194\nO 0.750 0.038 0.701\nO 0.250 0.962 0.299\nO 0.750 0.442 0.825\nO 0.250 0.558 0.175\nO 0.250 0.145 0.968\nO 0.750 0.679 0.506\nO 0.250 0.321 0.494\nO 0.750 0.855 0.032"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaWBr.\nThe space group number is: 216.\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-66441", "output": "5.65 5.65 5.65\n60 60 60\nBa 0.750 0.750 0.750\nW 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.45), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28843", "output": "3.44 3.44 36.63\n89 90 119\nTe 0.333 0.667 0.713\nTe 0.667 0.333 0.413\nTe 0.667 0.333 0.515\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.464\nMo 0.667 0.333 0.277\nW 0.333 0.667 0.100\nW 0.667 0.333 0.662\nSe 0.333 0.667 0.322\nSe 0.667 0.333 0.055\nSe 0.667 0.333 0.144\nSe 0.333 0.667 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(0.24), 764 cm-1(0.09), 1035 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22571", "output": "5.02 5.03 6.94\n90 90 90\nSi 0.999 0.054 0.625\nSi 0.499 0.446 0.125\nSi 0.499 0.946 0.375\nSi 0.999 0.554 0.875\nO 0.442 0.642 0.308\nO 0.942 0.358 0.692\nO 0.442 0.142 0.192\nO 0.308 0.519 0.943\nO 0.808 0.981 0.443\nO 0.942 0.858 0.808\nO 0.308 0.019 0.557\nO 0.808 0.481 0.057"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2SO7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.29), 181 cm-1(0.21), 221 cm-1(0.16), 261 cm-1(0.14), 422 cm-1(0.15), 472 cm-1(0.36), 563 cm-1(1.0), 683 cm-1(0.32), 915 cm-1(0.18), 945 cm-1(0.49), 985 cm-1(0.67), 1095 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29417", "output": "4.59 6.95 9.00\n90 90 90\nTe 0.709 0.320 0.700\nTe 0.709 0.320 0.300\nTe 0.209 0.680 0.200\nTe 0.209 0.680 0.800\nS 0.633 0.992 0.000\nS 0.133 0.008 0.500\nO 0.451 0.962 0.137\nO 0.451 0.962 0.863\nO 0.096 0.403 0.244\nO 0.739 0.191 0.000\nO 0.371 0.151 0.500\nO 0.239 0.809 0.500\nO 0.951 0.038 0.363\nO 0.795 0.413 0.500\nO 0.096 0.403 0.756\nO 0.596 0.597 0.744\nO 0.295 0.587 0.000\nO 0.951 0.038 0.637\nO 0.596 0.597 0.256\nO 0.871 0.849 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaI2Cl2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.41), 131 cm-1(0.12), 201 cm-1(0.09), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5560", "output": "7.43 7.43 7.43\n97 112 118\nTa 0.292 0.292 0.000\nTa 0.708 0.708 -0.000\nI -0.000 0.805 0.805\nI 0.000 0.195 0.195\nI 0.500 0.267 0.767\nI 0.500 0.733 0.233\nCl 0.553 0.270 0.283\nCl -0.013 0.270 0.717\nCl 0.013 0.730 0.283\nCl 0.447 0.730 0.717"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb2CoS4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.15), 281 cm-1(0.55), 302 cm-1(0.73), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28437", "output": "3.30 3.30 13.36\n90 90 120\nNb 0.667 0.333 0.726\nNb 0.333 0.667 0.274\nCo 0.000 0.000 0.000\nS 0.667 0.333 0.908\nS 0.333 0.667 0.092\nS 0.667 0.333 0.389\nS 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe2S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 342 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28554", "output": "3.35 3.35 26.52\n89 90 120\nTe 0.667 0.332 0.530\nTe 0.667 0.332 0.673\nMo 0.333 0.666 0.100\nMo 0.333 0.665 0.602\nW 0.667 0.335 0.339\nSe 0.335 0.669 0.402\nSe 0.333 0.669 0.276\nS 0.666 0.333 0.043\nS 0.665 0.332 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.68), 342 cm-1(0.53), 422 cm-1(1.0), 472 cm-1(0.6), 523 cm-1(0.48), 583 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43301", "output": "2.91 3.16 10.04\n99 84 122\nLi 0.326 0.850 0.248\nLi 0.674 0.524 0.748\nMn 0.499 0.687 0.498\nMn 0.501 0.188 0.998\nO 0.134 0.525 0.884\nO 0.867 0.851 0.112\nO 0.133 0.984 0.612\nO 0.866 0.391 0.384"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBrO4.\nThe space group number is: 88.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 271 cm-1(0.08), 332 cm-1(0.18), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30203", "output": "7.23 7.23 7.23\n138 138 60\nAg 0.000 0.000 0.000\nAg 0.750 0.250 0.500\nBr 0.500 0.500 0.000\nBr 0.250 0.750 0.500\nO 0.664 0.293 0.103\nO 0.560 0.689 0.603\nO 0.311 0.914 0.871\nO 0.707 0.810 0.371\nO 0.439 0.336 0.629\nO 0.043 0.440 0.129\nO 0.086 0.957 0.397\nO 0.190 0.561 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2PdC2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.21), 101 cm-1(0.88), 302 cm-1(1.0), 503 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7682", "output": "5.36 5.36 5.29\n90 90 120\nRb 0.333 0.667 0.284\nRb 0.667 0.333 0.716\nPd 0.000 0.000 0.000\nC 0.000 0.000 0.620\nC 0.000 0.000 0.380"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSe.\nThe space group number is: 187.\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-4358", "output": "3.81 3.81 16.08\n90 90 120\nGa 0.000 0.000 0.924\nGa 0.000 0.000 0.076\nGa 0.667 0.333 0.576\nGa 0.667 0.333 0.424\nSe 0.667 0.333 0.149\nSe 0.667 0.333 0.851\nSe 0.333 0.667 0.351\nSe 0.333 0.667 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrO.\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-1390", "output": "3.66 3.66 3.66\n60 60 59\nSr 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoBr3.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 151 cm-1(0.26), 271 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22722", "output": "6.77 11.64 5.69\n90 90 90\nMo 0.264 0.250 0.046\nMo 0.264 0.250 0.454\nMo 0.736 0.750 0.546\nMo 0.736 0.750 0.954\nBr 0.093 0.077 0.250\nBr 0.607 0.250 0.250\nBr 0.093 0.423 0.250\nBr 0.584 0.597 0.250\nBr 0.040 0.750 0.250\nBr 0.584 0.903 0.250\nBr 0.416 0.097 0.750\nBr 0.960 0.250 0.750\nBr 0.416 0.403 0.750\nBr 0.907 0.577 0.750\nBr 0.393 0.750 0.750\nBr 0.907 0.923 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.28), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28742", "output": "3.26 3.26 34.72\n90 90 119\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.471\nMo 0.667 0.333 0.280\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.329\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.231\nS 0.333 0.667 0.701\nS 0.667 0.333 0.051\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: KAuF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.14), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63504", "output": "5.01 5.01 5.01\n98 98 98\nK 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nF 0.279 0.927 0.279\nF 0.279 0.279 0.927\nF 0.927 0.279 0.279\nF 0.721 0.721 0.073\nF 0.721 0.073 0.721\nF 0.073 0.721 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoSbPt.\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-7835", "output": "4.66 4.66 4.66\n60 60 59\nHo 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: Hg3Se2Cl2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 201 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24628", "output": "7.95 7.95 7.95\n109 109 109\nHg 0.750 0.940 0.190\nHg 0.310 0.250 0.560\nHg 0.560 0.310 0.250\nHg 0.190 0.750 0.940\nHg 0.940 0.190 0.750\nHg 0.250 0.560 0.310\nSe 0.947 0.500 0.000\nSe 0.500 0.000 0.947\nSe 0.553 0.553 0.553\nSe -0.000 0.947 0.500\nCl 0.469 0.500 -0.000\nCl 0.500 -0.000 0.469\nCl 0.000 0.469 0.500\nCl 0.031 0.031 0.031"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 593 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1480", "output": "6.03 6.03 6.03\n28 28 28\nGa 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.892 0.892 0.892\nO 0.108 0.108 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YOF.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 422 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78633", "output": "3.82 3.82 3.82\n60 60 60\nY 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: TaTlPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40825", "output": "4.47 4.47 4.47\n60 60 60\nTa 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nPt 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe space group number is: 166.\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-320", "output": "6.54 6.54 6.54\n30 30 30\nTi 0.000 0.000 0.000\nS 0.591 0.591 0.591\nS 0.409 0.409 0.409"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbHO2.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.64), 271 cm-1(0.71), 312 cm-1(1.0), 352 cm-1(0.2), 472 cm-1(0.11), 643 cm-1(0.23), 1045 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29292", "output": "4.49 3.68 5.61\n89 90 90\nTb 0.250 0.250 0.187\nTb 0.750 0.750 0.813\nH 0.250 0.750 0.601\nH 0.750 0.250 0.399\nO 0.250 0.750 0.921\nO 0.750 0.250 0.079\nO 0.250 0.750 0.424\nO 0.750 0.250 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe space group number is: 23.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.1), 231 cm-1(0.37), 281 cm-1(0.22), 563 cm-1(0.14), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34258", "output": "5.66 5.19 6.28\n114 116 90\nK 0.154 0.470 0.289\nK 0.427 0.181 0.711\nK 0.865 0.530 0.711\nK 0.717 0.819 0.289\nC 0.291 0.000 0.000\nO 0.231 0.928 0.172\nO 0.059 0.072 0.828\nO 0.523 0.244 0.172\nO 0.351 0.756 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlIO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.08), 141 cm-1(0.06), 261 cm-1(0.09), 302 cm-1(0.12), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3561", "output": "4.51 4.51 4.51\n88 88 88\nTl 0.997 0.997 0.997\nI 0.498 0.498 0.498\nO 0.538 0.091 0.538\nO 0.091 0.538 0.538\nO 0.538 0.538 0.091"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(0.23), 784 cm-1(0.13), 1015 cm-1(1.0), 1136 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34674", "output": "4.78 5.88 5.88\n95 90 90\nSi 0.363 0.034 0.349\nSi 0.863 0.966 0.651\nSi 0.137 0.651 0.966\nSi 0.637 0.349 0.034\nO 0.399 0.479 0.897\nO 0.601 0.897 0.479\nO 0.000 0.734 0.734\nO 0.899 0.521 0.103\nO 0.101 0.103 0.521\nO 0.250 0.873 0.127\nO 0.500 0.266 0.266\nO 0.750 0.127 0.873"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba3Bi2F12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.48), 161 cm-1(0.66), 181 cm-1(1.0), 322 cm-1(0.2), 352 cm-1(0.18), 442 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53461", "output": "4.38 4.38 17.77\n91 94 119\nBa 0.090 0.989 0.005\nBa 0.864 0.398 0.212\nBa 0.638 0.811 0.418\nBi 0.453 0.297 0.621\nBi 0.401 0.713 0.821\nF 0.409 0.130 0.746\nF 0.680 0.747 0.707\nF 0.969 0.863 0.852\nF 0.677 0.802 0.565\nF 0.333 0.164 0.478\nF 0.039 0.484 0.627\nF 0.666 0.208 0.889\nF 0.557 0.753 0.265\nF 0.172 0.044 0.161\nF 0.784 0.343 0.062\nF 0.947 0.456 0.368\nF 0.391 0.619 0.952"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbTlTe2.\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-37067", "output": "4.44 4.44 8.53\n74 74 60\nTb 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.738 0.738 0.785\nTe 0.262 0.262 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2MoO8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.65), 221 cm-1(0.83), 291 cm-1(0.18), 382 cm-1(0.27), 513 cm-1(0.28), 683 cm-1(1.0), 834 cm-1(0.13), 955 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29506", "output": "3.71 4.06 9.81\n89 100 90\nV 0.205 0.039 0.376\nV 0.829 0.039 0.624\nMo 0.944 0.017 -0.000\nO 0.960 0.440 0.000\nO 0.307 0.960 0.582\nO 0.105 0.944 0.194\nO 0.833 0.438 0.626\nO 0.724 0.960 0.418\nO 0.206 0.438 0.374\nO 0.911 0.944 0.806\nO 0.476 0.929 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2BeTe.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 181 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-74979", "output": "5.78 5.78 5.78\n119 119 90\nK 0.000 0.000 0.000\nK 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nTe 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSnS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.11), 141 cm-1(1.0), 231 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8143", "output": "8.09 8.09 8.09\n28 28 28\nRb 0.822 0.822 0.822\nSn 0.990 0.990 0.990\nS 0.591 0.591 0.591\nS 0.388 0.388 0.388"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoBiO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.18), 392 cm-1(0.94), 523 cm-1(0.53), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29444", "output": "3.73 3.73 4.18\n90 90 90\nCo 0.500 0.500 0.614\nBi 0.000 0.000 0.049\nO 0.500 0.000 0.699\nO 0.500 0.500 0.169\nO 0.000 0.500 0.699"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiInP2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 352 cm-1(0.13), 452 cm-1(0.09), 523 cm-1(0.19), 573 cm-1(0.13), 704 cm-1(0.06), 874 cm-1(0.39), 1015 cm-1(0.3), 1065 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27532", "output": "4.92 8.48 7.15\n90 110 90\nLi 0.811 0.390 0.333\nLi 0.189 0.890 0.667\nIn 0.221 0.249 0.735\nIn 0.779 0.749 0.265\nP 0.593 0.068 0.468\nP 0.407 0.568 0.532\nP 0.812 0.461 0.927\nP 0.188 0.961 0.073\nO 0.650 0.306 0.920\nO 0.350 0.806 0.080\nO 0.132 0.042 0.873\nO 0.868 0.542 0.127\nO 0.088 0.437 0.880\nO 0.912 0.937 0.120\nO 0.234 0.414 0.506\nO 0.394 0.084 0.235\nO 0.766 0.914 0.494\nO 0.609 0.564 0.411\nO 0.214 0.715 0.495\nO 0.786 0.215 0.505\nO 0.606 0.584 0.765\nO 0.391 0.064 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 96.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.15), 754 cm-1(0.07), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4516", "output": "4.97 4.97 6.85\n90 90 90\nSi 0.190 0.190 0.000\nSi 0.310 0.690 0.750\nSi 0.690 0.310 0.250\nSi 0.810 0.810 0.500\nO 0.624 0.735 0.688\nO 0.376 0.265 0.188\nO 0.735 0.624 0.312\nO 0.235 0.876 0.938\nO 0.265 0.376 0.812\nO 0.124 0.765 0.562\nO 0.876 0.235 0.062\nO 0.765 0.124 0.438"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.31), 251 cm-1(0.36), 382 cm-1(1.0), 442 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7754", "output": "3.75 3.75 6.54\n90 90 120\nEr 0.667 0.333 0.717\nEr 0.333 0.667 0.283\nS 0.000 0.000 0.000\nO 0.667 0.333 0.371\nO 0.333 0.667 0.629"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuS.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 271 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43079", "output": "3.89 3.89 6.84\n90 90 120\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nCu 0.333 0.667 0.250\nCu 0.667 0.333 0.750\nS 0.333 0.667 0.750\nS 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlClO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 442 cm-1(0.08), 834 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8688", "output": "4.40 4.40 4.40\n86 86 86\nTl 0.016 0.016 0.016\nCl 0.490 0.490 0.490\nO 0.152 0.551 0.551\nO 0.551 0.551 0.152\nO 0.551 0.152 0.551"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrF2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 372 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35078", "output": "4.15 4.15 5.68\n90 90 120\nSr 0.333 0.667 0.750\nSr 0.667 0.333 0.250\nF 0.000 0.000 0.500\nF 0.000 0.000 0.000\nF 0.333 0.667 0.250\nF 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdF3.\nThe space group number is: 165.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 171 cm-1(1.0), 201 cm-1(0.89), 251 cm-1(0.44), 332 cm-1(0.29), 362 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20292", "output": "7.05 7.05 7.25\n90 90 120\nNd 0.344 0.000 0.250\nNd 0.000 0.344 0.250\nNd 0.656 0.656 0.250\nNd 0.656 -0.000 0.750\nNd -0.000 0.656 0.750\nNd 0.344 0.344 0.750\nF 0.629 0.690 0.919\nF 0.371 0.061 0.581\nF 0.939 0.310 0.581\nF 0.690 0.629 0.581\nF 0.939 0.629 0.081\nF 0.690 0.061 0.081\nF 0.371 0.310 0.081\nF 0.629 0.939 0.419\nF 0.333 0.667 0.680\nF 0.310 0.371 0.419\nF 0.310 0.939 0.919\nF 0.667 0.333 0.820\nF 0.667 0.333 0.320\nF 0.333 0.667 0.180\nF 0.000 0.000 0.750\nF 0.000 0.000 0.250\nF 0.061 0.690 0.419\nF 0.061 0.371 0.919"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi7S9Cl3.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 291 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29980", "output": "11.63 15.63 4.05\n90 90 134\nBi 0.086 0.661 0.250\nBi 0.354 0.550 0.250\nBi 0.632 0.918 0.250\nBi 0.303 0.973 0.750\nBi 0.782 0.698 0.750\nBi 0.085 0.115 0.750\nBi 0.816 0.279 0.750\nS 0.898 0.943 0.250\nS 0.588 0.544 0.250\nS 0.797 0.082 0.750\nS 0.081 0.834 0.250\nS 0.335 0.805 0.750\nS 0.347 0.164 0.750\nS 0.113 0.482 0.750\nS 0.861 0.574 0.750\nS 0.544 0.720 0.750\nCl 0.762 0.365 0.250\nCl 0.556 0.077 0.250\nCl 0.163 0.294 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdS.\nThe space group number is: 186.\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-95", "output": "4.18 4.18 6.82\n90 90 120\nCd 0.667 0.333 0.501\nCd 0.333 0.667 0.001\nS 0.667 0.333 0.876\nS 0.333 0.667 0.376"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbO3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.33), 291 cm-1(0.43), 352 cm-1(0.5), 392 cm-1(0.3), 462 cm-1(0.63), 503 cm-1(0.2), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52528", "output": "5.99 5.99 5.99\n90 90 90\nLi 0.874 0.874 0.874\nLi 0.626 0.126 0.374\nLi 0.374 0.626 0.126\nLi 0.126 0.374 0.626\nSb 0.091 0.909 0.409\nSb 0.409 0.091 0.909\nSb 0.591 0.591 0.591\nSb 0.909 0.409 0.091\nO 0.773 0.865 0.515\nO 0.727 0.135 0.015\nO 0.635 0.485 0.273\nO 0.485 0.273 0.635\nO 0.515 0.773 0.865\nO 0.135 0.015 0.727\nO 0.273 0.635 0.485\nO 0.227 0.365 0.985\nO 0.865 0.515 0.773\nO 0.985 0.227 0.365\nO 0.365 0.985 0.227\nO 0.015 0.727 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThTe2I2.\nThe space group number is: 12.\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-29345", "output": "7.67 7.76 8.19\n80 62 69\nTh 0.858 0.000 0.284\nTh 0.142 1.000 0.716\nTe 0.132 0.655 0.000\nTe 0.868 0.345 1.000\nTe 0.654 0.121 1.000\nTe 0.346 0.879 0.000\nI 0.022 0.255 0.416\nI 0.562 0.745 0.416\nI 0.978 0.745 0.584\nI 0.438 0.255 0.584"}, {"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-34670", "output": "3.84 3.84 44.01\n90 90 120\nZn 0.333 0.667 0.143\nZn 0.000 0.000 0.000\nZn 0.333 0.667 0.357\nZn 0.667 0.333 0.500\nZn 0.333 0.667 0.929\nZn 0.000 0.000 0.429\nZn 0.667 0.333 0.643\nZn 0.000 0.000 0.857\nZn 0.000 0.000 0.286\nZn 0.000 0.000 0.714\nZn 0.333 0.667 0.786\nZn 0.333 0.667 0.571\nZn 0.667 0.333 0.072\nZn 0.667 0.333 0.214\nS 0.667 0.333 0.268\nS 0.000 0.000 0.054\nS 0.333 0.667 0.839\nS 0.667 0.333 0.553\nS 0.000 0.000 0.339\nS 0.333 0.667 0.411\nS 0.667 0.333 0.696\nS 0.000 0.000 0.911\nS 0.333 0.667 0.197\nS 0.333 0.667 0.982\nS 0.000 0.000 0.768\nS 0.333 0.667 0.625\nS 0.000 0.000 0.482\nS 0.667 0.333 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdZnAsO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.45), 211 cm-1(0.15), 332 cm-1(1.0), 422 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2517", "output": "4.06 4.06 9.04\n90 90 90\nNd 0.000 0.500 0.869\nNd 0.500 0.000 0.131\nZn 0.000 0.000 0.500\nZn 0.500 0.500 0.500\nAs 0.500 0.000 0.677\nAs 0.000 0.500 0.323\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: KBe2BO3F2.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.05), 734 cm-1(1.0), 844 cm-1(0.46), 1276 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62989", "output": "4.46 4.46 6.63\n70 70 60\nK 0.007 0.993 0.000\nBe 0.205 0.191 0.406\nBe 0.809 0.795 0.594\nB 0.507 0.493 0.500\nO 0.198 0.802 0.500\nO 0.507 0.184 0.500\nO 0.816 0.493 0.500\nF 0.725 0.711 0.846\nF 0.289 0.275 0.154"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPO5.\nThe space group number is: 85.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.41), 382 cm-1(0.11), 543 cm-1(0.06), 915 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12022", "output": "4.19 6.25 6.25\n90 90 90\nV 0.372 0.750 0.750\nV 0.628 0.250 0.250\nP 0.500 0.250 0.750\nP 0.500 0.750 0.250\nO 0.244 0.250 0.250\nO 0.715 0.253 0.951\nO 0.756 0.750 0.750\nO 0.715 0.549 0.253\nO 0.285 0.747 0.049\nO 0.285 0.049 0.753\nO 0.285 0.451 0.747\nO 0.715 0.951 0.247\nO 0.715 0.247 0.549\nO 0.285 0.753 0.451"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.25), 211 cm-1(0.74), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29886", "output": "11.77 5.13 6.55\n141 153 29\nCd 0.838 -0.002 0.667\nCl 0.837 0.214 0.166\nCl 0.338 0.781 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPbF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.32), 241 cm-1(0.06), 322 cm-1(0.07), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24314", "output": "5.66 5.66 5.66\n54 54 54\nNi 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nF 0.384 0.014 0.820\nF 0.014 0.820 0.384\nF 0.180 0.616 0.986\nF 0.986 0.180 0.616\nF 0.616 0.986 0.180\nF 0.820 0.384 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 191 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8579", "output": "4.44 4.44 13.74\n90 90 117\nHg 0.650 0.350 0.501\nHg 0.350 0.650 0.001\nI 0.602 0.398 0.138\nI 0.398 0.602 0.638\nI 0.097 0.903 0.864\nI 0.903 0.097 0.364"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.15), 543 cm-1(0.28), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36580", "output": "5.25 5.69 6.57\n90 90 90\nTi 0.996 0.083 0.626\nTi 0.496 0.917 0.374\nTi 0.996 0.583 0.874\nTi 0.496 0.417 0.126\nZn 0.998 0.087 0.124\nZn 0.498 0.913 0.876\nZn 0.998 0.587 0.376\nZn 0.498 0.413 0.624\nN 0.391 0.090 0.135\nN 0.891 0.910 0.865\nN 0.391 0.590 0.365\nN 0.891 0.410 0.635\nN 0.366 0.070 0.615\nN 0.866 0.930 0.385\nN 0.366 0.570 0.885\nN 0.866 0.430 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaPbI4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 151 cm-1(0.84), 171 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12163", "output": "6.96 4.52 7.92\n90 89 90\nCa 0.000 0.500 0.500\nPb 0.000 0.000 0.000\nI 0.257 0.000 0.656\nI 0.266 0.500 0.177\nI 0.734 0.500 0.823\nI 0.743 0.000 0.344"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba4Cl6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 191 cm-1(0.25), 322 cm-1(0.58), 342 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55611", "output": "10.06 10.06 7.53\n90 90 120\nBa 0.667 0.333 0.068\nBa 0.333 0.667 0.568\nBa 0.390 0.195 0.507\nBa 0.195 0.805 0.007\nBa 0.195 0.390 0.007\nBa 0.805 0.610 0.507\nBa 0.805 0.195 0.507\nBa 0.610 0.805 0.007\nCl 0.290 0.145 0.104\nCl 0.145 0.855 0.604\nCl 0.145 0.290 0.604\nCl 0.855 0.710 0.104\nCl 0.855 0.145 0.104\nCl 0.710 0.855 0.604\nCl 0.057 0.529 0.290\nCl 0.529 0.057 0.790\nCl 0.943 0.471 0.790\nCl 0.471 0.943 0.290\nCl 0.529 0.471 0.790\nCl 0.471 0.529 0.290\nO 0.667 0.333 0.404\nO 0.333 0.667 0.904"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTlO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.31), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41734", "output": "4.07 4.07 4.07\n90 90 90\nTa 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlN.\nThe space group number is: 216.\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-36140", "output": "3.72 3.72 3.72\n60 60 60\nTl 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: Li5Si2BiO8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.1), 281 cm-1(0.36), 312 cm-1(0.35), 382 cm-1(0.57), 412 cm-1(0.68), 472 cm-1(0.83), 533 cm-1(0.25), 563 cm-1(0.32), 714 cm-1(0.75), 784 cm-1(0.35), 854 cm-1(0.44), 874 cm-1(0.67), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40475", "output": "5.39 5.39 6.41\n89 90 87\nLi 0.186 0.831 0.530\nLi 0.674 0.674 0.750\nLi 0.325 0.325 0.750\nLi 0.289 0.289 0.250\nLi 0.831 0.186 0.970\nSi 0.177 0.839 0.986\nSi 0.839 0.177 0.514\nBi 0.681 0.681 0.250\nO 0.321 0.700 0.796\nO 0.254 0.699 0.220\nO 0.138 0.209 0.504\nO 0.811 0.868 0.534\nO 0.209 0.138 0.996\nO 0.868 0.811 0.966\nO 0.700 0.321 0.704\nO 0.699 0.254 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGa2Te4.\nThe space group number is: 97.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 171 cm-1(1.0), 191 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31190", "output": "6.78 6.93 6.93\n76 60 60\nBa 0.750 -0.000 0.000\nGa 0.250 0.500 0.500\nGa 0.750 0.500 0.500\nTe 0.171 0.500 0.158\nTe 0.329 0.842 0.500\nTe 0.671 0.158 0.500\nTe 0.829 0.500 0.842"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2Mo3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.08), 342 cm-1(0.65), 372 cm-1(0.57), 432 cm-1(1.0), 472 cm-1(0.64), 503 cm-1(0.67), 724 cm-1(0.4), 774 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-19255", "output": "5.79 5.79 9.96\n90 90 120\nMg 0.333 0.667 0.557\nMg 0.667 0.333 0.057\nMg 0.333 0.667 0.992\nMg 0.667 0.333 0.492\nMo 0.854 0.708 0.754\nMo 0.854 0.146 0.754\nMo 0.292 0.146 0.754\nMo 0.708 0.854 0.254\nMo 0.146 0.854 0.254\nMo 0.146 0.292 0.254\nO 0.975 0.487 0.637\nO 0.833 0.167 0.371\nO 0.167 0.335 0.871\nO 0.665 0.833 0.871\nO 0.167 0.833 0.871\nO 0.513 0.025 0.637\nO 0.513 0.487 0.637\nO 0.333 0.667 0.360\nO 0.025 0.513 0.137\nO 0.487 0.513 0.137\nO 0.667 0.333 0.860\nO 0.335 0.167 0.371\nO 0.000 0.000 0.611\nO 0.000 0.000 0.111\nO 0.487 0.975 0.137\nO 0.833 0.665 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSn2O4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.64), 181 cm-1(0.43), 231 cm-1(1.0), 291 cm-1(0.2), 342 cm-1(0.53), 523 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9866", "output": "6.35 6.62 6.62\n60 61 61\nMg 0.645 0.105 0.105\nMg 0.355 0.895 0.895\nSn 0.011 0.000 0.500\nSn -0.001 0.526 0.475\nSn -0.010 0.500 0.000\nSn 0.500 0.474 0.525\nO 0.223 0.757 0.758\nO 0.202 0.806 0.261\nO 0.763 0.757 0.757\nO 0.797 0.739 0.194\nO 0.238 0.243 0.242\nO 0.769 0.194 0.739\nO 0.230 0.261 0.806\nO 0.777 0.243 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.77), 452 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7765", "output": "3.67 3.67 5.86\n90 90 119\nY 0.333 0.667 0.249\nY 0.667 0.333 0.751\nO 0.333 0.667 0.647\nO 0.667 0.333 0.353\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO4.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 583 cm-1(0.12), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34265", "output": "5.09 5.09 5.09\n60 60 60\nAg 0.500 0.500 0.500\nCl 0.000 0.000 0.000\nO 0.117 0.649 0.117\nO 0.117 0.117 0.117\nO 0.649 0.117 0.117\nO 0.117 0.117 0.649"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.19), 261 cm-1(1.0), 382 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50070", "output": "3.26 6.71 3.26\n104 60 104\nSc 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nO 0.221 0.664 0.221\nO 0.779 0.336 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbClF.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.83), 121 cm-1(0.67), 191 cm-1(1.0), 281 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29752", "output": "5.83 4.51 6.34\n89 114 90\nPb 0.649 0.750 0.787\nPb 0.351 0.250 0.213\nCl 0.164 0.750 -0.191\nCl 0.836 0.250 0.191\nF 0.551 0.250 0.626\nF 0.449 0.750 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeO2F2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.15), 492 cm-1(0.49), 693 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5329", "output": "4.47 4.47 8.17\n90 90 83\nXe 0.693 0.693 0.750\nXe 0.307 0.307 0.250\nO 0.794 0.276 0.750\nO 0.206 0.724 0.250\nO 0.724 0.206 0.250\nO 0.276 0.794 0.750\nF 0.280 0.280 0.502\nF 0.720 0.720 0.002\nF 0.280 0.280 -0.002\nF 0.720 0.720 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.32), 221 cm-1(1.0), 724 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54667", "output": "3.30 3.75 3.75\n60 55 55\nNa 0.953 0.016 0.016\nH 0.158 0.614 0.614\nO 0.550 0.483 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2PbSe4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.79), 131 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53442", "output": "7.83 7.83 7.83\n109 109 109\nNd 0.250 0.633 0.383\nNd 0.750 0.867 0.117\nNd 0.617 0.367 0.250\nNd 0.883 0.133 0.750\nPb 0.125 0.750 0.875\nPb 0.375 0.250 0.625\nSe 0.990 0.848 0.492\nSe 0.508 0.998 0.356\nSe 0.142 0.152 0.144\nSe 0.358 0.502 0.010\nSe 0.510 0.002 0.858\nSe 0.644 0.652 0.642\nSe 0.856 0.498 0.008\nSe 0.992 0.348 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-240", "output": "2.83 8.63 2.83\n89 120 90\nNi 0.000 -0.000 -0.000\nNi -0.000 0.500 -0.000\nO 0.667 0.109 0.333\nO 0.667 0.609 0.333\nO 0.333 0.391 0.667\nO 0.333 0.891 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0), 553 cm-1(0.1), 623 cm-1(0.72), 794 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58348", "output": "4.22 4.22 2.70\n90 90 90\nSi 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nO 0.694 0.694 0.000\nO 0.194 0.806 0.500\nO 0.306 0.306 0.000\nO 0.806 0.194 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSiW.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.72), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40768", "output": "3.93 3.93 3.93\n60 59 60\nFe 0.250 0.250 0.250\nSi 0.000 0.000 0.000\nW 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YFeF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.21), 281 cm-1(0.09), 352 cm-1(0.58), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30645", "output": "4.20 5.73 5.73\n73 68 68\nY 0.500 0.500 0.500\nFe 0.000 0.000 0.000\nF 0.500 0.817 0.183\nF 0.500 0.183 0.817\nF 0.770 0.230 0.230\nF 0.230 0.770 0.770\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2S6.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28485", "output": "3.19 3.19 27.03\n90 90 119\nMo 0.667 0.334 0.347\nW 0.333 0.667 0.116\nW 0.333 0.667 0.578\nS 0.333 0.667 0.405\nS 0.667 0.333 0.057\nS 0.667 0.333 0.520\nS 0.667 0.333 0.174\nS 0.667 0.333 0.637\nS 0.333 0.667 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3Sb.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 281 cm-1(0.73), 392 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8152", "output": "4.66 4.66 8.29\n90 90 120\nLi 0.333 0.667 0.087\nLi 0.667 0.333 0.587\nLi 0.000 0.000 0.750\nLi 0.000 0.000 0.250\nLi 0.333 0.667 0.413\nLi 0.667 0.333 0.913\nSb 0.667 0.333 0.250\nSb 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgF2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 171 cm-1(0.44), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38158", "output": "4.98 4.98 4.19\n90 90 90\nHg 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nF 0.298 0.298 0.000\nF 0.702 0.702 0.000\nF 0.202 0.798 0.500\nF 0.798 0.202 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NiO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.4), 231 cm-1(0.3), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3384", "output": "3.93 3.93 6.97\n106 106 90\nK 0.654 0.654 0.308\nK 0.346 0.346 0.692\nNi 0.000 0.000 0.000\nO 0.134 0.134 0.267\nO 0.866 0.866 0.733"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCl3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.4), 261 cm-1(1.0), 291 cm-1(0.62), 362 cm-1(0.63), 432 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31903", "output": "6.87 6.82 6.87\n119 90 120\nGa 0.161 0.077 0.237\nGa 0.839 0.923 0.763\nCl 0.806 0.612 0.428\nCl 0.241 0.236 0.995\nCl 0.323 0.871 0.205\nCl 0.194 0.388 0.572\nCl 0.759 0.764 0.005\nCl 0.677 0.129 0.795"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B4PbO7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.09), 613 cm-1(0.25), 704 cm-1(0.81), 764 cm-1(0.64), 854 cm-1(0.45), 915 cm-1(0.24), 965 cm-1(1.0), 1005 cm-1(0.26), 1035 cm-1(0.26), 1116 cm-1(0.22), 1156 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45394", "output": "4.27 4.48 10.91\n90 90 90\nB 0.998 0.177 0.249\nB 0.498 0.823 0.251\nB 0.024 0.674 0.378\nB 0.524 0.326 0.122\nB 0.524 0.326 0.878\nB 0.024 0.674 0.622\nB 0.498 0.823 0.749\nB 0.998 0.177 0.751\nPb 0.526 0.199 0.500\nPb 0.026 0.801 0.000\nO 0.417 0.235 0.000\nO 0.917 0.765 0.500\nO 0.451 0.639 0.856\nO 0.951 0.361 0.644\nO 0.852 0.871 0.280\nO 0.352 0.129 0.220\nO 0.356 0.730 0.363\nO 0.852 0.871 0.720\nO 0.856 0.270 0.863\nO 0.856 0.270 0.137\nO 0.356 0.730 0.637\nO 0.451 0.639 0.144\nO 0.352 0.129 0.780\nO 0.951 0.361 0.356"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCuC2.\nThe space group number is: 131.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.8), 261 cm-1(1.0), 291 cm-1(0.79), 663 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8084", "output": "4.91 4.91 7.44\n90 90 90\nK 0.000 0.000 0.750\nK 0.000 0.000 0.250\nCu 0.500 0.500 0.000\nCu 0.500 0.500 0.500\nC 0.873 0.500 0.500\nC 0.500 0.873 0.000\nC 0.127 0.500 0.500\nC 0.500 0.127 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSnF3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 90 cm-1(0.24), 141 cm-1(1.0), 211 cm-1(0.43), 241 cm-1(0.28), 352 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36889", "output": "4.53 4.50 5.20\n101 90 89\nRb 0.000 0.035 0.931\nSn 0.498 0.461 0.479\nF -0.000 0.464 0.565\nF 0.505 0.557 0.891\nF 0.496 0.972 0.575"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SO2.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.16), 503 cm-1(0.18), 1075 cm-1(0.24), 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8664", "output": "4.18 4.18 5.93\n90 90 92\nS 0.494 0.506 0.500\nS -0.006 0.006 0.000\nO 0.776 0.534 0.641\nO 0.466 0.224 0.359\nO 0.966 0.724 0.141\nO 0.276 0.034 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScHO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 643 cm-1(0.24), 1196 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50102", "output": "3.22 3.22 9.05\n90 90 119\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nH 0.667 0.333 0.750\nH 0.333 0.667 0.250\nO 0.667 0.333 0.885\nO 0.667 0.333 0.615\nO 0.333 0.667 0.385\nO 0.333 0.667 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2O.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.58), 211 cm-1(0.32), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43637", "output": "3.61 6.13 6.13\n120 89 90\nNa 0.933 0.747 0.082\nNa 0.433 0.593 0.668\nNa 0.433 0.333 0.928\nNa 0.933 0.333 0.254\nNa 0.433 0.073 0.408\nNa 0.933 0.919 0.668\nO 0.433 0.666 0.335\nO 0.933 0.333 0.668\nO 0.433 -0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaThO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.27), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8157", "output": "4.59 4.59 4.59\n90 90 90\nBa 0.000 0.000 0.000\nTh 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiAs.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.95), 111 cm-1(1.0), 362 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1696", "output": "4.52 4.52 4.59\n90 90 120\nBa 0.667 0.333 0.000\nLi 0.000 0.000 0.500\nAs 0.333 0.667 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.14), 774 cm-1(1.0), 965 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3705", "output": "4.09 4.09 6.97\n90 90 90\nSr 0.000 0.500 0.797\nSr 0.500 0.000 0.203\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nCl 0.500 0.000 0.648\nCl 0.000 0.500 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Se5.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.1), 121 cm-1(0.37), 281 cm-1(0.67), 322 cm-1(1.0), 352 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5590", "output": "5.76 20.38 7.00\n90 113 90\nP 0.727 0.666 0.732\nP 0.773 0.166 0.268\nP 0.273 0.334 0.268\nP 0.227 0.834 0.732\nP 0.299 0.546 0.724\nP 0.201 0.046 0.276\nP 0.701 0.454 0.276\nP 0.799 0.954 0.724\nSe 0.844 0.895 0.015\nSe 0.634 0.692 0.012\nSe 0.866 0.192 -0.012\nSe 0.800 0.053 0.268\nSe 0.134 0.808 0.012\nSe 0.700 0.553 0.732\nSe 0.656 0.395 -0.015\nSe 0.366 0.308 -0.012\nSe 0.156 0.105 -0.015\nSe 0.431 0.107 0.565\nSe 0.569 0.893 0.435\nSe 0.931 0.393 0.565\nSe 0.300 0.447 0.268\nSe 0.069 0.607 0.435\nSe 0.867 0.807 0.445\nSe 0.633 0.307 0.555\nSe 0.133 0.193 0.555\nSe 0.367 0.693 0.445\nSe 0.344 0.605 0.015\nSe 0.200 0.947 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YIO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 362 cm-1(1.0), 492 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30175", "output": "3.94 3.94 9.22\n90 90 90\nY 0.000 0.500 0.119\nY 0.500 0.000 0.881\nI 0.000 0.500 0.676\nI 0.500 0.000 0.324\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: K4Br2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 131 cm-1(0.25), 291 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4008", "output": "5.12 5.12 8.99\n106 106 90\nK 0.156 0.156 0.311\nK 0.000 0.500 0.000\nK 0.844 0.844 0.689\nK 0.500 -0.000 0.000\nBr 0.356 0.356 0.712\nBr 0.644 0.644 0.288\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlVF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.26), 291 cm-1(0.23), 352 cm-1(0.53), 492 cm-1(0.65), 633 cm-1(1.0), 724 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8303", "output": "3.57 5.24 5.24\n72 70 70\nAl 0.500 0.500 0.500\nV 0.000 0.000 0.000\nF 0.500 0.798 0.202\nF 0.500 0.202 0.798\nF 0.734 0.266 0.266\nF 0.266 0.734 0.734\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWSe.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.27), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29030", "output": "3.50 3.50 37.82\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.667 0.333 0.044\nTe 0.667 0.333 0.425\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.522\nTe 0.333 0.667 0.234\nMo 0.333 0.667 0.092\nMo 0.333 0.667 0.474\nW 0.667 0.333 0.283\nW 0.667 0.333 0.654\nSe 0.333 0.667 0.697\nSe 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeO2.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.13), 302 cm-1(0.19), 503 cm-1(0.26), 553 cm-1(0.1), 764 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7992", "output": "4.98 4.98 5.74\n90 90 119\nGe 0.447 0.447 0.000\nGe 0.553 0.000 0.667\nGe 0.000 0.553 0.333\nO 0.609 0.690 0.753\nO 0.081 0.391 0.086\nO 0.310 0.919 0.419\nO 0.690 0.609 0.247\nO 0.919 0.310 0.581\nO 0.391 0.081 0.914"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.16), 181 cm-1(1.0), 492 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36759", "output": "3.67 3.67 12.80\n90 90 120\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nBi 0.000 0.000 0.000\nBi 0.000 0.000 0.500\nO 0.333 0.667 0.411\nO 0.667 0.333 0.911\nO 0.333 0.667 0.089\nO 0.667 0.333 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.07), 432 cm-1(0.23), 482 cm-1(0.13), 764 cm-1(0.1), 1015 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41", "output": "4.94 4.94 5.45\n90 90 120\nSi 0.534 -0.000 0.667\nSi -0.000 0.534 0.333\nSi 0.466 0.466 0.000\nO 0.274 0.863 0.447\nO 0.588 0.726 0.781\nO 0.137 0.412 0.114\nO 0.412 0.137 0.886\nO 0.726 0.588 0.219\nO 0.863 0.274 0.553"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SF4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8768", "output": "4.59 4.59 4.86\n58 58 63\nS 0.000 0.000 0.000\nF 0.345 0.878 0.122\nF 0.655 0.122 0.345\nF 0.122 0.655 0.878\nF 0.878 0.345 0.655"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgF3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.12), 171 cm-1(0.25), 302 cm-1(0.49), 392 cm-1(0.16), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20822", "output": "5.37 5.53 7.69\n90 90 90\nNa 0.013 0.949 0.750\nNa 0.513 0.551 0.250\nNa 0.487 0.449 0.750\nNa 0.987 0.051 0.250\nMg 0.000 0.500 0.500\nMg 0.500 0.000 0.500\nMg 0.500 0.000 0.000\nMg 0.000 0.500 0.000\nF 0.595 0.031 0.750\nF 0.095 0.469 0.250\nF 0.701 0.296 0.050\nF 0.201 0.204 0.950\nF 0.799 0.796 0.450\nF 0.201 0.204 0.550\nF 0.299 0.704 0.950\nF 0.799 0.796 0.050\nF 0.405 0.969 0.250\nF 0.701 0.296 0.450\nF 0.299 0.704 0.550\nF 0.905 0.531 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnP.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.72), 181 cm-1(0.46), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17636", "output": "3.76 3.76 6.97\n90 90 90\nNa 0.000 0.500 0.643\nNa 0.500 0.000 0.357\nMn 0.000 0.000 0.000\nMn 0.500 0.500 0.000\nP 0.000 0.500 0.192\nP 0.500 0.000 0.808"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Te.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4304", "output": "6.07 7.83 10.51\n90 90 90\nRb 0.250 1.000 0.249\nRb 0.750 0.000 0.751\nRb 0.250 0.500 0.251\nRb 0.750 0.500 0.749\nRb 0.250 0.752 0.583\nRb 0.750 0.248 0.417\nRb 0.250 0.252 0.917\nRb 0.750 0.748 0.083\nTe 0.250 0.750 0.917\nTe 0.750 0.250 0.083\nTe 0.250 0.250 0.583\nTe 0.750 0.750 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W3Se4S2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 302 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28465", "output": "3.28 3.28 27.89\n90 90 120\nW 0.333 0.667 0.117\nW 0.333 0.667 0.577\nW 0.667 0.333 0.347\nSe 0.667 0.333 0.056\nSe 0.667 0.333 0.516\nSe 0.667 0.333 0.178\nSe 0.667 0.333 0.638\nS 0.333 0.667 0.402\nS 0.333 0.667 0.292"}, {"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(0.44), 231 cm-1(1.0), 261 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29083", "output": "3.44 3.44 37.42\n90 89 120\nTe 0.333 0.667 0.328\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.522\nTe 0.333 0.667 0.229\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.473\nW 0.667 0.333 0.278\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.700\nSe 0.667 0.333 0.052\nSe 0.667 0.333 0.139\nSe 0.333 0.667 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.13), 482 cm-1(0.16), 1055 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57748", "output": "4.99 4.99 6.90\n90 90 90\nAl 0.189 0.189 0.250\nAl 0.811 0.811 0.750\nP 0.313 0.687 0.000\nP 0.687 0.313 0.500\nO 0.267 0.390 0.049\nO 0.733 0.610 0.549\nO 0.390 0.267 0.451\nO 0.610 0.733 0.951\nO 0.235 0.855 0.178\nO 0.765 0.145 0.678\nO 0.855 0.235 0.322\nO 0.145 0.765 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3BrO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 362 cm-1(1.0), 462 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8673", "output": "3.95 3.95 3.95\n90 90 90\nLi 0.500 0.000 0.000\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nBr 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnSb2S4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.98), 181 cm-1(0.45), 241 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32156", "output": "3.84 6.60 13.65\n87 81 73\nMn 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nSb 0.354 0.426 0.866\nSb 0.646 0.574 0.134\nSb 0.227 0.919 0.628\nSb 0.773 0.081 0.372\nS 0.392 0.761 0.454\nS 0.608 0.239 0.546\nS 0.009 0.151 0.831\nS 0.991 0.849 0.169\nS 0.344 0.273 0.040\nS 0.656 0.727 0.960\nS 0.163 0.348 0.325\nS 0.837 0.652 0.675"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSe2.\nThe space group number is: 164.\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-326", "output": "3.55 3.55 6.07\n90 90 120\nTi 0.000 0.000 0.000\nSe 0.333 0.667 0.254\nSe 0.667 0.333 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBO3.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.3), 211 cm-1(0.13), 352 cm-1(0.17), 714 cm-1(0.11), 1176 cm-1(1.0), 1206 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52228", "output": "4.36 3.86 8.47\n89 90 124\nHo 0.070 0.000 0.000\nHo 0.070 0.000 0.500\nB 0.491 0.725 0.250\nB 0.767 0.275 0.750\nO 0.325 0.660 0.103\nO 0.325 0.660 0.397\nO 0.853 0.844 0.250\nO 0.664 0.340 0.603\nO 0.664 0.340 0.897\nO 0.010 0.156 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe6.\nThe space group number is: 187.\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-28517", "output": "3.33 3.33 28.58\n90 90 120\nMo 0.333 0.667 0.116\nMo 0.333 0.667 0.578\nW 0.667 0.333 0.347\nSe 0.333 0.667 0.406\nSe 0.667 0.333 0.058\nSe 0.667 0.333 0.519\nSe 0.667 0.333 0.175\nSe 0.667 0.333 0.636\nSe 0.333 0.667 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3P11.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 191 cm-1(0.14), 251 cm-1(0.69), 281 cm-1(0.81), 382 cm-1(0.38), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24624", "output": "6.65 7.60 7.60\n60 65 65\nAg 0.018 0.707 0.707\nAg 0.804 0.410 0.410\nAg -0.006 0.006 0.006\nP 0.045 0.190 0.190\nP 0.051 0.508 0.508\nP 0.731 0.917 0.917\nP 0.532 0.733 0.225\nP 0.532 0.225 0.733\nP 0.509 0.388 0.085\nP 0.509 0.085 0.388\nP 0.272 0.393 0.942\nP 0.272 0.942 0.393\nP 0.266 0.651 0.188\nP 0.266 0.188 0.651"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2PbO6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 322 cm-1(0.31), 472 cm-1(1.0), 593 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62345", "output": "4.97 4.97 5.50\n90 90 120\nAs 0.667 0.333 0.500\nAs 0.333 0.667 0.500\nPb 0.000 0.000 0.000\nO 0.000 0.615 0.308\nO 0.385 0.385 0.308\nO 0.615 0.000 0.308\nO 0.615 0.615 0.692\nO -0.000 0.385 0.692\nO 0.385 -0.000 0.692"}, {"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: 80 cm-1(1.0), 171 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40842", "output": "5.29 5.29 5.29\n60 60 60\nBa 0.500 0.500 0.500\nNa 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: YClO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 372 cm-1(1.0), 492 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26401", "output": "9.56 9.56 9.56\n22 22 22\nY 0.718 0.718 0.718\nY 0.282 0.282 0.282\nCl 0.887 0.887 0.887\nCl 0.113 0.113 0.113\nO 0.364 0.364 0.364\nO 0.636 0.636 0.636"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.74), 251 cm-1(1.0), 332 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36671", "output": "3.90 3.90 5.84\n90 90 90\nBi 0.000 0.500 0.224\nBi 0.500 0.000 0.776\nO 0.000 0.000 0.000\nO 0.000 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3As2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 151 cm-1(0.85), 261 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8147", "output": "4.28 4.28 6.76\n90 90 120\nMg 0.667 0.333 0.641\nMg 0.333 0.667 0.359\nMg 0.000 0.000 0.000\nAs 0.667 0.333 0.232\nAs 0.333 0.667 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThSO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.99), 211 cm-1(0.61), 302 cm-1(1.0), 472 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8161", "output": "3.98 3.98 6.79\n90 90 90\nTh 0.000 0.500 0.800\nTh 0.500 0.000 0.200\nS 0.500 0.000 0.638\nS 0.000 0.500 0.362\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: SrAl2O4.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.13), 151 cm-1(0.1), 422 cm-1(0.41), 633 cm-1(0.62), 754 cm-1(0.49), 794 cm-1(1.0), 834 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-59298", "output": "8.98 8.98 8.42\n90 90 120\nSr 0.667 0.333 0.282\nSr 0.333 0.667 0.782\nSr 0.667 0.333 0.742\nSr 0.333 0.667 0.242\nSr 0.000 0.000 0.761\nSr 0.000 0.000 0.261\nAl 0.664 0.979 0.554\nAl 0.684 0.664 0.054\nAl 0.979 0.316 0.054\nAl 0.316 0.336 0.554\nAl 0.336 0.021 0.054\nAl 0.021 0.684 0.554\nAl 0.677 0.661 0.447\nAl 0.984 0.323 0.447\nAl 0.016 0.677 0.947\nAl 0.323 0.339 0.947\nAl 0.339 0.016 0.447\nAl 0.661 0.984 0.947\nO 0.111 0.881 0.040\nO 0.770 0.889 0.040\nO 0.230 0.111 0.540\nO 0.889 0.119 0.540\nO 0.729 0.631 0.251\nO 0.631 0.902 0.751\nO 0.902 0.271 0.251\nO 0.098 0.729 0.751\nO 0.881 0.770 0.540\nO 0.119 0.230 0.040\nO 0.790 0.582 0.935\nO 0.094 0.542 0.020\nO 0.582 0.792 0.435\nO 0.418 0.208 0.935\nO 0.792 0.210 0.935\nO 0.210 0.418 0.435\nO 0.448 0.906 0.020\nO 0.542 0.448 0.520\nO 0.906 0.458 0.520\nO 0.271 0.369 0.751\nO 0.458 0.552 0.020\nO 0.552 0.094 0.520\nO 0.208 0.790 0.435\nO 0.369 0.098 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.1), 302 cm-1(0.34), 382 cm-1(0.49), 553 cm-1(0.46), 603 cm-1(0.58), 704 cm-1(0.23), 874 cm-1(1.0), 985 cm-1(0.93), 1025 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34224", "output": "4.97 4.54 4.54\n71 110 110\nLi 0.558 0.340 0.340\nLi 0.050 0.353 0.877\nLi 0.050 0.877 0.353\nLi 0.594 0.682 0.682\nC 0.454 0.969 0.969\nO 0.280 0.761 0.761\nO 0.640 0.804 0.244\nO 0.640 0.244 0.804\nO 0.276 0.072 0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29211", "output": "3.35 3.35 36.15\n90 90 120\nTe 0.333 0.667 0.336\nTe 0.333 0.667 0.231\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.476\nMo 0.667 0.333 0.284\nW 0.667 0.333 0.652\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.430\nSe 0.667 0.333 0.137\nSe 0.667 0.333 0.522\nS 0.333 0.667 0.694\nS 0.333 0.667 0.610"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Se.\nThe space group number is: 225.\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-1603", "output": "5.41 5.41 5.41\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCu2GeSe4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.31), 80 cm-1(0.2), 181 cm-1(0.58), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7687", "output": "5.83 5.83 6.95\n114 114 90\nCd 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.500 0.500 0.000\nSe 0.403 0.403 0.272\nSe 0.597 0.132 0.728\nSe 0.132 0.597 0.728\nSe 0.868 0.868 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2TeSe2.\nThe space group number is: 160.\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-8174", "output": "10.12 10.12 10.12\n23 23 23\nSb 0.392 0.392 0.392\nSb 0.600 0.600 0.600\nTe 0.206 0.206 0.206\nSe 0.997 0.997 0.997\nSe 0.777 0.777 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2SbBr.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-65769", "output": "5.91 5.91 5.91\n60 60 60\nBa 0.250 0.250 0.250\nBa 0.750 0.750 0.750\nSb 0.500 0.500 0.500\nBr 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl2O.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.18), 392 cm-1(0.8), 452 cm-1(0.41), 1156 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5524", "output": "7.46 5.77 8.73\n90 99 90\nS 0.238 0.060 0.838\nS 0.262 0.560 0.162\nS 0.762 0.940 0.162\nS 0.738 0.440 0.838\nCl 0.263 0.214 0.623\nCl 0.237 0.714 0.377\nCl 0.737 0.786 0.377\nCl 0.763 0.286 0.623\nCl 0.084 0.766 0.745\nCl 0.416 0.266 0.255\nCl 0.916 0.234 0.255\nCl 0.584 0.734 0.745\nO 0.119 0.205 0.912\nO 0.381 0.705 0.088\nO 0.881 0.795 0.088\nO 0.619 0.295 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 281 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33846", "output": "8.95 8.95 3.55\n90 90 120\nEr 0.333 0.667 0.750\nEr 0.667 0.333 0.250\nCl 0.208 0.415 0.250\nCl 0.585 0.792 0.250\nCl 0.208 0.792 0.250\nCl 0.792 0.585 0.750\nCl 0.415 0.208 0.750\nCl 0.792 0.208 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeH2O2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.14), 593 cm-1(0.28), 754 cm-1(1.0), 774 cm-1(0.88), 1075 cm-1(0.16), 1156 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54737", "output": "4.81 4.81 5.84\n90 90 90\nBe 0.081 0.169 0.875\nBe 0.581 0.331 0.125\nBe 0.419 0.831 0.375\nBe 0.919 0.669 0.625\nH 0.826 0.243 0.553\nH 0.326 0.257 0.447\nH 0.174 0.743 0.947\nH 0.674 0.757 0.053\nH 0.493 0.575 0.697\nH 0.507 0.075 0.803\nH 0.007 0.425 0.197\nH -0.007 0.925 0.303\nO 0.474 0.169 0.357\nO 0.919 0.276 0.107\nO 0.419 0.224 0.893\nO 0.581 0.724 0.607\nO 0.081 0.776 0.393\nO 0.026 0.831 0.857\nO 0.526 0.669 0.143\nO 0.974 0.331 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAlSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 402 cm-1(0.28), 824 cm-1(1.0), 1206 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56525", "output": "4.24 4.24 4.96\n90 90 120\nSr 0.000 0.000 0.001\nAl 0.667 0.333 0.460\nSi 0.333 0.667 0.557\nH 0.667 0.333 0.106"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.41), 422 cm-1(0.3), 472 cm-1(0.2), 613 cm-1(0.09), 653 cm-1(0.13), 744 cm-1(0.26), 764 cm-1(0.49), 834 cm-1(0.68), 894 cm-1(0.8), 955 cm-1(0.59), 975 cm-1(0.68), 995 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34716", "output": "4.83 5.67 5.02\n90 104 90\nSi 0.530 0.500 0.533\nSi 0.526 0.000 0.536\nSi 0.973 0.000 0.228\nSi 0.016 0.500 0.009\nO 0.437 0.749 0.660\nO 0.870 0.743 0.094\nO 0.356 0.500 0.198\nO 0.870 0.257 0.094\nO 0.888 0.500 0.663\nO 0.437 0.251 0.660\nO 0.857 0.000 0.513\nO 0.312 0.000 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3Se4S2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28541", "output": "3.28 3.28 19.47\n94 90 120\nMo 0.221 0.442 0.013\nMo 0.446 0.893 0.685\nMo 0.666 0.331 0.343\nSe 0.361 0.723 0.430\nSe 0.751 0.501 0.598\nSe 0.809 0.618 0.772\nSe 0.303 0.606 0.256\nS 0.528 0.056 0.933\nS 0.581 0.162 0.092"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb2S4Br.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 191 cm-1(0.53), 261 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29478", "output": "3.92 10.34 11.30\n65 80 79\nIn 0.663 0.106 0.569\nIn 0.337 0.894 0.431\nSb 0.294 0.312 0.100\nSb 0.952 0.315 0.782\nSb 0.048 0.685 0.218\nSb 0.706 0.688 0.900\nS 0.680 0.507 0.133\nS 0.102 0.822 0.974\nS 0.214 0.920 0.652\nS 0.535 0.140 0.789\nS 0.786 0.080 0.348\nS 0.465 0.860 0.211\nS 0.320 0.493 0.867\nS 0.898 0.178 0.026\nBr 0.898 0.671 0.533\nBr 0.102 0.329 0.467"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 201 cm-1(0.11), 271 cm-1(0.27), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7787", "output": "5.86 5.86 5.86\n53 53 53\nCd 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.232 0.924 0.611\nF 0.924 0.611 0.232\nF 0.389 0.768 0.076\nF 0.076 0.389 0.768\nF 0.768 0.076 0.389\nF 0.611 0.232 0.924"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.12), 291 cm-1(1.0), 995 cm-1(0.76), 1045 cm-1(0.79), 1095 cm-1(0.34), 1598 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52900", "output": "4.39 4.39 7.09\n90 90 59\nH 0.340 0.340 0.701\nH 0.660 0.660 0.201\nH 0.471 0.471 0.518\nH 0.529 0.529 0.018\nH 0.928 0.555 0.482\nH 0.555 0.928 0.482\nH 0.072 0.445 0.982\nH 0.445 0.072 0.982\nO 0.344 0.344 0.559\nO 0.656 0.656 0.059\nO 0.676 0.676 0.436\nO 0.324 0.324 0.936"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 171 cm-1(1.0), 211 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1465", "output": "7.83 7.83 7.83\n29 29 29\nEr 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.732 0.732 0.732\nS 0.268 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaNa4O3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 191 cm-1(0.17), 302 cm-1(1.0), 342 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50365", "output": "5.96 9.01 5.65\n90 88 109\nBa 0.164 0.312 0.251\nBa 0.852 0.688 0.751\nNa 0.472 0.986 0.778\nNa -0.001 0.083 0.731\nNa 0.313 0.615 0.778\nNa 0.340 0.690 0.279\nNa 0.650 0.310 0.779\nNa 0.486 0.014 0.278\nNa 0.916 0.917 0.231\nNa 0.698 0.385 0.278\nO 0.186 0.832 0.025\nO 0.012 0.494 0.520\nO 0.355 0.168 0.525\nO 0.638 0.848 0.529\nO 0.518 0.506 0.020\nO 0.790 0.152 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca4Al6O13.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.3), 161 cm-1(0.15), 291 cm-1(0.16), 332 cm-1(0.33), 362 cm-1(0.25), 412 cm-1(0.09), 683 cm-1(0.29), 714 cm-1(0.32), 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57182", "output": "7.37 7.37 7.37\n109 109 109\nCa -0.000 -0.000 0.686\nCa 0.686 0.000 0.000\nCa 0.314 0.314 0.314\nCa 0.000 0.686 -0.000\nAl 0.750 0.500 0.250\nAl 0.250 0.750 0.500\nAl 0.250 0.500 0.750\nAl 0.500 0.250 0.750\nAl 0.500 0.750 0.250\nAl 0.750 0.250 0.500\nO 0.000 0.533 0.255\nO 0.533 0.255 -0.000\nO 0.278 0.745 0.745\nO 0.745 0.278 0.745\nO 0.255 0.000 0.533\nO 0.722 0.467 0.467\nO 0.533 -0.000 0.255\nO 0.467 0.722 0.467\nO 0.000 0.255 0.533\nO 0.467 0.467 0.722\nO 0.255 0.533 0.000\nO 0.745 0.745 0.278\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 114.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.24), 111 cm-1(0.16), 161 cm-1(0.38), 221 cm-1(0.69), 271 cm-1(0.71), 302 cm-1(1.0), 332 cm-1(0.4), 452 cm-1(0.52), 482 cm-1(0.31), 533 cm-1(0.45), 583 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55631", "output": "7.87 7.87 5.62\n90 90 90\nBi 0.758 0.479 0.768\nBi 0.242 0.521 0.768\nBi 0.479 0.242 0.232\nBi 0.521 0.758 0.232\nBi 0.979 0.258 0.268\nBi 0.742 0.979 0.732\nBi 0.258 0.021 0.732\nBi 0.021 0.742 0.268\nO 0.211 0.188 0.036\nO 0.188 0.789 0.964\nO 0.688 0.711 0.536\nO 0.312 0.289 0.536\nO 0.289 0.688 0.464\nO 0.500 0.000 0.408\nO 0.000 0.500 0.092\nO 0.500 0.000 0.908\nO 0.789 0.812 0.036\nO 0.000 0.500 0.592\nO 0.711 0.312 0.464\nO 0.812 0.211 0.964"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5MnO3F.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.15), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48169", "output": "4.65 6.59 6.56\n90 89 89\nLi 0.965 0.308 0.249\nLi 0.985 0.725 0.675\nLi 0.958 0.007 0.474\nLi 0.468 0.045 0.471\nLi 0.515 0.225 0.775\nLi 0.479 0.802 0.748\nLi 0.535 0.808 0.201\nLi 0.542 0.507 0.976\nLi 0.032 0.545 0.979\nLi 0.021 0.302 0.701\nMn 0.966 0.012 0.966\nMn 0.534 0.512 0.484\nO 0.813 0.293 0.973\nO 0.745 0.255 0.494\nO 0.755 0.755 0.956\nO 0.282 0.523 0.741\nO 0.687 0.793 0.477\nO 0.218 0.023 0.709\nF 0.276 0.530 0.205\nF 0.224 0.030 0.245"}, {"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-62756", "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: KO3.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.24), 824 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37013", "output": "4.12 4.71 4.71\n75 64 64\nK 0.505 0.495 0.495\nO 0.917 0.884 0.282\nO 0.037 0.963 0.963\nO 0.917 0.282 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th2HN3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 211 cm-1(0.68), 382 cm-1(0.84), 533 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35097", "output": "4.03 4.03 6.13\n90 90 120\nTh 0.333 0.667 0.749\nTh 0.667 0.333 0.267\nH 0.000 0.000 0.155\nN 0.333 0.667 0.347\nN 0.667 0.333 0.647\nN 0.000 0.000 0.986"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO3.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.24), 241 cm-1(0.36), 271 cm-1(0.43), 412 cm-1(0.08), 563 cm-1(1.0), 603 cm-1(0.72), 884 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30103", "output": "4.95 5.38 8.46\n68 90 90\nMo 0.019 0.959 0.969\nMo 0.481 0.459 0.969\nMo 0.519 0.705 0.471\nMo 0.981 0.205 0.471\nO 0.284 0.029 0.448\nO 0.247 0.680 0.068\nO 0.366 0.582 0.764\nO 0.134 0.082 0.764\nO 0.253 0.180 0.068\nO 0.216 0.529 0.448\nO 0.725 0.408 0.574\nO 0.661 0.822 0.274\nO 0.732 0.763 0.954\nO 0.768 0.263 0.954\nO 0.839 0.322 0.274\nO 0.775 0.908 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBeBr.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 332 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-67836", "output": "6.16 6.16 6.16\n149 149 43\nLi 0.626 0.626 -0.000\nBe 0.993 0.993 -0.000\nBr 0.381 0.381 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.31), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-535", "output": "3.47 3.47 12.87\n90 90 120\nTa 0.000 0.000 0.250\nTa 0.000 0.000 0.750\nSe 0.333 0.667 0.380\nSe 0.667 0.333 0.880\nSe 0.667 0.333 0.620\nSe 0.333 0.667 0.120"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3YF6.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.18), 161 cm-1(0.17), 211 cm-1(0.25), 362 cm-1(0.63), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4543", "output": "6.96 6.96 6.90\n120 120 89\nRb 0.750 0.250 0.500\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nY 0.000 0.000 0.000\nF 0.690 0.000 0.000\nF 0.000 0.690 0.000\nF -0.000 0.310 -0.000\nF 0.310 -0.000 -0.000\nF 0.230 0.230 0.459\nF 0.770 0.770 0.541"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLiO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 231 cm-1(0.73), 422 cm-1(0.24), 543 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50053", "output": "3.31 5.73 6.66\n90 90 29\nNa 0.502 0.499 0.000\nNa 0.502 0.499 0.500\nLi 0.502 0.832 0.750\nLi 0.502 0.166 0.250\nO 0.502 0.832 0.250\nO 0.502 0.165 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCl4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.3), 231 cm-1(0.4), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5668", "output": "6.80 6.80 7.01\n72 60 59\nTa 0.281 -0.000 -0.000\nTa 0.719 0.000 0.000\nCl 0.225 0.752 0.309\nCl 0.286 0.248 0.691\nCl 0.811 0.220 0.158\nCl 0.189 0.780 0.842\nCl 0.718 0.745 0.818\nCl 0.282 0.255 0.182\nCl 0.714 0.752 0.309\nCl 0.775 0.248 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2Se3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 312 cm-1(0.58), 332 cm-1(0.3), 382 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10862", "output": "6.76 6.79 7.42\n116 90 119\nAl 0.638 0.083 0.128\nAl 0.445 0.083 0.628\nAl 0.267 0.400 0.117\nAl 0.133 0.400 0.617\nSe 0.909 0.989 0.988\nSe 0.079 0.989 0.488\nSe 0.594 0.351 0.013\nSe 0.758 0.351 0.513\nSe 0.242 0.676 0.003\nSe 0.434 0.676 0.503"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVPO4.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.26), 211 cm-1(0.3), 251 cm-1(0.31), 332 cm-1(0.24), 392 cm-1(0.21), 523 cm-1(0.22), 573 cm-1(0.27), 915 cm-1(0.66), 945 cm-1(0.57), 985 cm-1(1.0), 1025 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48179", "output": "5.41 6.34 5.41\n76 61 103\nLi 0.801 0.250 0.801\nLi 0.551 0.750 0.551\nV 0.436 0.250 0.436\nV 0.186 0.750 0.186\nP 0.123 0.250 0.123\nP 0.873 0.750 0.873\nO 0.784 0.104 0.270\nO 0.307 0.098 0.154\nO 0.753 0.598 0.208\nO 0.874 0.604 0.680\nO 0.154 0.402 0.307\nO 0.270 0.396 0.784\nO 0.680 0.896 0.874\nO 0.208 0.902 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PtBr6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 231 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3834", "output": "7.27 7.27 7.27\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nPt 0.000 0.000 0.000\nBr 0.757 0.243 0.243\nBr 0.757 0.757 0.243\nBr 0.757 0.243 0.757\nBr 0.243 0.243 0.757\nBr 0.243 0.757 0.243\nBr 0.243 0.757 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHI.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 734 cm-1(1.0), 894 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3729", "output": "4.30 4.30 8.45\n90 90 90\nSr 0.000 0.500 0.156\nSr 0.500 0.000 0.844\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nI 0.000 0.500 0.667\nI 0.500 0.000 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2ZnAs2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 201 cm-1(0.7), 271 cm-1(1.0), 302 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28367", "output": "4.38 4.66 7.28\n90 73 122\nMg 0.668 0.334 0.344\nMg 0.332 0.666 0.656\nZn 0.000 0.000 0.000\nAs 0.583 0.291 0.736\nAs 0.417 0.709 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCuSe2.\nThe space group number is: 122.\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-8554", "output": "5.85 5.85 7.20\n113 113 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nCu 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nSe 0.344 0.375 0.250\nSe 0.906 0.875 0.250\nSe 0.125 0.656 0.750\nSe 0.625 0.094 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.78), 352 cm-1(0.7), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36581", "output": "5.95 5.95 6.86\n115 115 90\nMg 0.500 0.500 0.000\nMg 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nAs 0.125 0.658 0.750\nAs 0.342 0.375 0.250\nAs 0.908 0.875 0.250\nAs 0.625 0.092 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrI2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.25), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29546", "output": "3.87 3.87 13.18\n90 90 119\nCr 0.667 0.333 0.620\nCr 0.333 0.667 0.120\nI -0.000 -0.000 0.503\nI 0.000 0.000 0.003\nI 0.333 0.666 0.738\nI 0.667 0.334 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.5), 452 cm-1(1.0), 573 cm-1(0.98), 603 cm-1(0.79), 824 cm-1(0.19), 1136 cm-1(0.29), 1296 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29781", "output": "6.20 6.20 3.73\n90 90 26\nAl 0.681 0.681 0.250\nAl 0.319 0.319 0.750\nH 0.019 0.019 0.441\nH 0.981 0.981 0.941\nO 0.291 0.291 0.251\nO 0.709 0.709 0.751\nO 0.078 0.078 0.247\nO 0.922 0.922 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KO.\nThe space group number is: 64.\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-2190", "output": "4.85 4.85 6.45\n90 90 91\nK 0.909 0.591 0.750\nK 0.591 0.909 0.250\nK 0.091 0.409 0.250\nK 0.409 0.091 0.750\nO 0.588 0.412 0.430\nO 0.912 0.088 0.930\nO 0.412 0.588 0.570\nO 0.088 0.912 0.070"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CdS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.18), 281 cm-1(0.13), 412 cm-1(0.8), 432 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2481", "output": "5.58 5.58 6.46\n115 115 90\nAl 0.250 0.750 0.500\nAl 0.000 0.000 0.000\nCd 0.500 0.500 -0.000\nS 0.912 0.904 0.272\nS 0.360 0.368 0.272\nS 0.096 0.640 0.728\nS 0.632 0.088 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdO3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.17), 161 cm-1(0.17), 191 cm-1(0.23), 231 cm-1(1.0), 332 cm-1(0.42), 412 cm-1(0.43), 442 cm-1(0.33), 894 cm-1(0.3), 1045 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53354", "output": "4.15 4.24 7.70\n79 106 119\nNd 0.271 0.784 0.747\nNd 0.768 0.181 0.355\nO 0.911 0.132 0.665\nO 0.307 0.437 0.182\nO 0.120 0.822 0.416\nO 0.431 0.772 0.093\nO 0.661 0.438 0.865\nO 0.533 0.437 0.674"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 452 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38027", "output": "3.84 3.84 8.28\n90 90 90\nSb 0.500 0.000 0.852\nSb 0.000 0.500 0.148\nBr 0.000 0.500 0.663\nBr 0.500 0.000 0.337\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: K2O.\nThe space group number is: 71.\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-37015", "output": "4.51 4.52 6.38\n90 90 90\nK 0.500 0.000 0.750\nK 0.000 0.500 0.750\nK 0.000 0.500 0.250\nK 0.500 1.000 0.250\nO 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35996", "output": "3.47 3.47 3.47\n60 60 60\nHf 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: InBiO3.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.23), 211 cm-1(1.0), 241 cm-1(0.36), 322 cm-1(0.3), 482 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34653", "output": "5.70 6.03 8.34\n90 90 90\nIn 0.001 0.497 0.515\nIn -0.001 0.503 0.015\nIn 0.501 0.003 0.015\nIn 0.499 -0.003 0.515\nBi 0.001 0.944 0.788\nBi 0.499 0.444 0.788\nBi 0.501 0.556 0.288\nBi -0.001 0.056 0.288\nO 0.697 0.290 0.435\nO 0.197 0.210 0.935\nO 0.616 0.051 0.758\nO 0.841 0.840 0.033\nO 0.341 0.660 0.533\nO 0.116 0.449 0.258\nO 0.159 0.160 0.533\nO 0.884 0.551 0.758\nO 0.384 0.949 0.258\nO 0.803 0.790 0.435\nO 0.659 0.340 0.033\nO 0.303 0.710 0.935"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VPO5.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.21), 332 cm-1(0.59), 452 cm-1(0.18), 874 cm-1(0.64), 894 cm-1(0.67), 935 cm-1(0.61), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9517", "output": "5.03 5.03 7.28\n109 109 86\nV 0.947 0.483 0.465\nV 0.482 0.948 0.965\nP 0.873 0.136 0.754\nP 0.135 0.873 0.254\nO 0.165 0.163 0.925\nO 0.831 0.848 0.579\nO 0.848 0.832 0.079\nO 0.163 0.165 0.425\nO 0.164 0.643 0.353\nO 0.377 0.854 0.167\nO 0.853 0.377 0.667\nO 0.643 0.165 0.853\nO 0.673 0.357 0.263\nO 0.356 0.673 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeTe.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 141 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1157", "output": "4.40 4.40 4.40\n57 57 57\nGe 0.995 0.995 0.995\nTe 0.526 0.526 0.526"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28999", "output": "3.32 3.32 37.24\n90 90 119\nTe 0.667 0.333 0.043\nTe 0.667 0.333 0.145\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 0.657\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 0.428\nS 0.667 0.333 0.511\nS 0.333 0.667 0.616"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3NF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 573 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2598", "output": "4.23 4.23 4.23\n90 90 90\nMg 0.000 0.500 0.000\nMg 0.000 0.000 0.500\nMg 0.500 0.000 0.000\nN 0.000 0.000 0.000\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: Li4CO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.29), 221 cm-1(0.17), 291 cm-1(0.67), 342 cm-1(0.26), 402 cm-1(0.34), 482 cm-1(0.48), 573 cm-1(0.3), 945 cm-1(0.71), 975 cm-1(0.57), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34455", "output": "4.84 5.06 5.78\n90 90 90\nLi 0.593 0.421 0.298\nLi 0.093 0.579 0.798\nLi 0.593 0.421 0.702\nLi 0.969 0.090 0.000\nLi 0.955 0.911 0.500\nLi 0.455 0.089 0.000\nLi 0.469 0.910 0.500\nLi 0.093 0.579 0.202\nC 0.160 0.307 0.500\nC 0.660 0.693 0.000\nO 0.765 0.822 0.800\nO 0.376 0.694 0.000\nO 0.265 0.178 0.300\nO 0.266 0.576 0.500\nO 0.765 0.822 0.200\nO 0.766 0.424 0.000\nO 0.265 0.178 0.700\nO 0.876 0.306 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFeO2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.35), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42995", "output": "2.81 2.81 9.60\n90 90 119\nLi 0.333 0.667 0.242\nLi 0.667 0.333 0.742\nFe 0.333 0.667 0.499\nFe 0.667 0.333 0.999\nO 0.333 0.667 0.888\nO 0.000 0.000 0.112\nO 0.000 0.000 0.612\nO 0.667 0.333 0.388"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.47), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8071", "output": "5.66 5.66 6.89\n114 114 90\nGa 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nCu 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nSe 0.370 0.375 0.250\nSe 0.125 0.630 0.750\nSe 0.625 0.120 0.750\nSe 0.880 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 322 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-290", "output": "3.71 3.71 11.85\n90 90 120\nSn 0.667 0.333 0.375\nSn 0.333 0.667 0.875\nS 0.333 0.667 0.250\nS 0.667 0.333 0.750\nS 0.000 0.000 0.000\nS 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnO2F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 161 cm-1(0.4), 221 cm-1(0.34), 271 cm-1(0.77), 312 cm-1(0.91), 342 cm-1(1.0), 382 cm-1(0.4), 422 cm-1(0.66), 472 cm-1(0.44), 523 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47387", "output": "5.02 5.03 5.16\n101 101 118\nLi 0.412 0.570 0.491\nLi 0.724 0.260 0.491\nLi 0.583 0.400 0.991\nLi 0.234 0.748 0.992\nMn 0.097 0.886 0.491\nMn 0.903 0.080 0.991\nO 0.272 0.120 0.256\nO 0.511 0.006 0.743\nO 0.862 0.711 0.727\nO 0.977 0.471 0.239\nF 0.183 0.345 0.745\nF 0.639 0.800 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAs.\nThe space group number is: 186.\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-8183", "output": "4.04 4.04 6.65\n90 90 120\nAl 0.333 0.667 0.001\nAl 0.667 0.333 0.501\nAs 0.333 0.667 0.375\nAs 0.667 0.333 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlF3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.76), 472 cm-1(0.32), 503 cm-1(0.69), 623 cm-1(0.79), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51430", "output": "3.63 5.27 5.93\n63 89 89\nAl 0.306 0.558 0.520\nAl 0.306 0.828 0.983\nF 0.306 0.193 0.752\nF 0.306 0.693 0.752\nF 0.806 0.831 -0.024\nF 0.806 0.555 0.527\nF 0.304 0.915 0.252\nF 0.308 0.471 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: USeO5.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.2), 231 cm-1(0.27), 342 cm-1(0.4), 432 cm-1(1.0), 603 cm-1(0.9), 633 cm-1(0.7), 744 cm-1(0.36), 874 cm-1(0.32), 905 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29245", "output": "4.21 5.36 9.41\n90 90 96\nU 0.000 0.000 0.500\nU 0.000 0.000 0.000\nSe 0.626 0.327 0.750\nSe 0.374 0.673 0.250\nO 0.045 0.297 0.405\nO 0.955 0.703 0.905\nO 0.955 0.703 0.595\nO 0.045 0.297 0.095\nO 0.999 0.782 0.250\nO 0.001 0.218 0.750\nO 0.489 0.866 0.104\nO 0.511 0.134 0.604\nO 0.511 0.134 0.896\nO 0.489 0.866 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.68), 151 cm-1(0.11), 251 cm-1(1.0), 482 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38032", "output": "3.80 3.80 7.53\n90 90 90\nSb 0.500 0.000 0.836\nSb 0.000 0.500 0.164\nCl 0.000 0.500 0.657\nCl 0.500 0.000 0.343\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: CrCl3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.27), 221 cm-1(0.38), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5365", "output": "5.98 5.98 6.07\n99 99 119\nCr 0.167 0.833 0.000\nCr 0.833 0.167 -0.000\nCl 0.072 0.425 0.769\nCl 0.575 0.928 0.231\nCl 0.778 0.778 0.766\nCl 0.222 0.222 0.234\nCl 0.425 0.072 0.769\nCl 0.928 0.575 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: W3Se2S4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28461", "output": "3.24 3.24 27.94\n90 90 120\nW 0.333 0.667 0.116\nW 0.333 0.667 0.578\nW 0.667 0.333 0.347\nSe 0.333 0.667 0.408\nSe 0.333 0.667 0.286\nS 0.667 0.333 0.060\nS 0.667 0.333 0.522\nS 0.667 0.333 0.172\nS 0.667 0.333 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.13), 191 cm-1(1.0), 231 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28851", "output": "3.57 3.57 38.09\n90 90 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nW 0.333 0.667 0.095\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2HN.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 422 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8805", "output": "3.63 3.63 3.52\n61 61 53\nLi 0.202 0.219 0.289\nLi 0.781 0.798 0.711\nH 0.742 0.258 -0.000\nN 0.055 0.945 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2O3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.14), 322 cm-1(0.18), 402 cm-1(0.19), 643 cm-1(0.64), 683 cm-1(1.0), 754 cm-1(0.31), 1005 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49795", "output": "5.62 5.62 4.97\n90 90 59\nAl 0.004 0.330 0.931\nAl 0.670 0.996 0.931\nAl 0.330 0.004 0.431\nAl 0.996 0.670 0.431\nO 0.225 0.775 0.491\nO 0.100 0.339 0.587\nO 0.661 0.900 0.587\nO 0.339 0.100 0.087\nO 0.900 0.661 0.087\nO 0.775 0.225 0.991"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiScS2.\nThe space group number is: 166.\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-35975", "output": "3.68 3.68 6.41\n73 73 59\nLi 0.000 0.000 0.000\nSc 0.500 0.500 0.500\nS 0.753 0.753 0.742\nS 0.247 0.247 0.258"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HIO3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.09), 241 cm-1(0.33), 291 cm-1(0.44), 332 cm-1(0.19), 573 cm-1(0.41), 593 cm-1(0.29), 653 cm-1(1.0), 704 cm-1(0.19), 734 cm-1(0.32), 1186 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54751", "output": "5.47 5.84 7.68\n90 90 90\nH 0.760 0.826 0.367\nH 0.740 0.174 0.867\nH 0.260 0.674 0.633\nH 0.240 0.326 0.133\nI 0.790 0.407 0.339\nI 0.710 0.593 0.839\nI 0.290 0.093 0.661\nI 0.210 0.907 0.161\nO 0.904 0.337 0.555\nO 0.596 0.663 0.055\nO 0.340 0.197 0.081\nO 0.160 0.803 0.581\nO 0.840 0.303 0.919\nO 0.575 0.977 0.758\nO 0.075 0.523 0.242\nO 0.425 0.477 0.742\nO 0.096 0.837 0.945\nO 0.925 0.023 0.258\nO 0.660 0.697 0.419\nO 0.404 0.163 0.445"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.73), 342 cm-1(1.0), 653 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1645", "output": "5.11 5.11 5.11\n37 37 37\nMg 0.000 0.000 0.000\nC 0.500 0.500 0.500\nN 0.414 0.414 0.414\nN 0.586 0.586 0.586"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAs2O6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.12), 332 cm-1(0.55), 503 cm-1(1.0), 633 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62464", "output": "4.92 4.92 5.09\n90 90 120\nCa 0.000 0.000 0.000\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500\nO 0.377 0.000 0.294\nO 0.000 0.377 0.294\nO 0.623 0.623 0.294\nO -0.000 0.623 0.706\nO 0.623 -0.000 0.706\nO 0.377 0.377 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CeAs2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.9), 291 cm-1(0.85), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2733", "output": "4.25 4.25 6.84\n90 90 120\nLi 0.667 0.333 0.623\nLi 0.333 0.667 0.377\nCe 0.000 0.000 0.000\nAs 0.667 0.333 0.234\nAs 0.333 0.667 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P10Au7I.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 101 cm-1(0.97), 352 cm-1(0.19), 482 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12753", "output": "6.27 6.27 11.37\n90 90 120\nP 0.667 0.333 0.295\nP 0.667 0.333 0.705\nP 0.333 0.667 0.705\nP 0.375 0.375 0.797\nP 0.625 -0.000 0.203\nP 0.333 0.667 0.295\nP -0.000 0.625 0.797\nP 0.625 -0.000 0.797\nP 0.375 0.375 0.203\nP -0.000 0.625 0.203\nAu 0.452 0.452 0.000\nAu 0.333 0.667 0.500\nAu 0.000 0.000 0.771\nAu 0.667 0.333 0.500\nAu 0.000 0.000 0.229\nAu -0.000 0.548 0.000\nAu 0.548 -0.000 0.000\nI 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTlF3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.27), 50 cm-1(0.36), 161 cm-1(0.82), 281 cm-1(0.07), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36975", "output": "6.28 6.28 6.28\n60 60 60\nCa 0.006 0.006 0.006\nCa 0.506 0.506 0.506\nTl 0.256 0.256 0.256\nTl 0.756 0.756 0.756\nF 0.255 0.811 0.701\nF 0.811 0.701 0.255\nF 0.701 0.255 0.811\nF 0.201 0.311 0.755\nF 0.755 0.201 0.311\nF 0.311 0.755 0.201"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeSi2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.26), 412 cm-1(0.49), 492 cm-1(0.31), 563 cm-1(0.16), 613 cm-1(0.21), 693 cm-1(0.32), 824 cm-1(0.54), 854 cm-1(0.48), 884 cm-1(0.38), 925 cm-1(0.28), 965 cm-1(1.0), 1055 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48236", "output": "5.35 4.75 9.71\n90 94 90\nLi 0.649 0.198 0.336\nLi 0.840 0.699 0.488\nLi 0.160 0.199 0.512\nLi 0.351 0.698 0.664\nFe 0.732 0.693 0.138\nFe 0.268 0.193 0.862\nSi 0.115 0.208 0.178\nSi 0.307 0.707 0.342\nSi 0.693 0.207 0.658\nSi 0.885 0.708 0.822\nO 0.871 0.362 0.786\nO 0.721 0.855 0.681\nO 0.400 0.289 0.673\nO 0.803 0.290 0.514\nO 0.197 0.790 0.486\nO 0.260 0.297 0.046\nO 0.279 0.355 0.319\nO 0.129 0.862 0.214\nO 0.825 0.298 0.185\nO 0.175 0.798 0.815\nO 0.600 0.789 0.327\nO 0.740 0.797 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaHO2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.81), 352 cm-1(0.95), 503 cm-1(1.0), 693 cm-1(0.15), 764 cm-1(0.16), 814 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30453", "output": "13.77 3.04 3.83\n90 90 90\nGa 0.183 0.750 0.405\nGa 0.317 0.250 0.905\nGa 0.683 0.750 0.095\nGa 0.817 0.250 0.595\nH 0.051 0.250 0.621\nH 0.449 0.750 0.121\nH 0.551 0.250 0.879\nH 0.949 0.750 0.379\nO 0.089 0.250 0.405\nO 0.286 0.250 0.408\nO 0.214 0.750 0.908\nO 0.411 0.750 0.905\nO 0.589 0.250 0.095\nO 0.786 0.250 0.092\nO 0.714 0.750 0.592\nO 0.911 0.750 0.595"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.51), 452 cm-1(1.0), 573 cm-1(0.96), 603 cm-1(0.79), 824 cm-1(0.19), 1136 cm-1(0.3), 1296 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29782", "output": "6.20 6.20 3.73\n90 90 26\nAl 0.681 0.681 0.248\nAl 0.319 0.319 0.748\nH 0.019 0.019 0.439\nH 0.981 0.981 0.939\nO 0.291 0.291 0.249\nO 0.709 0.709 0.749\nO 0.078 0.078 0.246\nO 0.922 0.922 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuS.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.22), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40476", "output": "3.94 3.94 5.57\n90 90 90\nLi 0.000 0.750 -0.081\nLi 0.500 0.250 0.419\nCu 0.000 0.750 0.419\nCu 0.500 0.250 0.919\nS 0.000 0.250 0.669\nS 0.500 0.750 0.169"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PCl3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5236", "output": "6.08 7.79 9.38\n90 90 90\nP 0.924 0.988 0.750\nP 0.424 0.512 0.250\nP 0.576 0.488 0.750\nP 0.076 0.012 0.250\nCl 0.732 0.904 0.920\nCl 0.232 0.596 0.080\nCl 0.768 0.404 0.580\nCl 0.268 0.096 0.420\nCl 0.834 0.201 0.250\nCl 0.334 0.299 0.750\nCl 0.666 0.701 0.250\nCl 0.166 0.799 0.750\nCl 0.732 0.904 0.580\nCl 0.232 0.596 0.420\nCl 0.768 0.404 0.920\nCl 0.268 0.096 0.080"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrS.\nThe space group number is: 221.\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-7663", "output": "3.64 3.64 3.64\n90 90 90\nSr 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: Ba3NbGa3Si2O14.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.16), 171 cm-1(0.38), 231 cm-1(0.35), 281 cm-1(0.25), 402 cm-1(0.68), 462 cm-1(0.26), 553 cm-1(0.87), 593 cm-1(0.77), 633 cm-1(0.77), 824 cm-1(1.0), 884 cm-1(0.31), 945 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49154", "output": "8.61 8.61 5.26\n90 90 120\nBa 0.569 0.569 0.000\nBa 0.000 0.431 0.000\nBa 0.431 0.000 0.000\nNb 0.000 0.000 0.000\nGa 0.256 0.256 0.500\nGa 0.000 0.744 0.500\nGa 0.744 0.000 0.500\nSi 0.667 0.333 0.521\nSi 0.333 0.667 0.479\nO 0.475 0.299 0.648\nO 0.667 0.333 0.215\nO 0.333 0.667 0.785\nO 0.176 0.701 0.352\nO 0.525 0.824 0.352\nO 0.299 0.475 0.352\nO 0.111 0.893 0.773\nO 0.893 0.111 0.227\nO 0.889 0.781 0.227\nO 0.701 0.176 0.648\nO 0.781 0.889 0.773\nO 0.107 0.219 0.773\nO 0.219 0.107 0.227\nO 0.824 0.525 0.648"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrCl.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.77), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36187", "output": "3.95 3.95 7.82\n90 90 110\nBr 1.000 1.000 0.375\nBr 0.000 0.000 0.875\nCl 0.681 0.681 0.625\nCl 0.319 0.319 0.125"}, {"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(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8235", "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: HfPbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 563 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8537", "output": "4.14 4.14 4.14\n90 90 90\nHf 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.28), 271 cm-1(0.75), 392 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28885", "output": "3.35 3.35 37.87\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.231\nMo 0.333 0.667 0.470\nW 0.333 0.667 0.094\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.701\nSe 0.667 0.333 0.426\nSe 0.667 0.333 0.514\nSe 0.333 0.667 0.613\nS 0.667 0.333 0.054\nS 0.667 0.333 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 342 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-170", "output": "6.19 6.19 6.19\n34 34 34\nMg 0.000 0.000 0.000\nCl 0.255 0.255 0.255\nCl 0.745 0.745 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.68), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7774", "output": "3.66 3.66 5.78\n90 90 120\nCd 0.667 0.333 0.501\nCd 0.333 0.667 0.001\nO 0.667 0.333 0.114\nO 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YWN3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.33), 392 cm-1(0.4), 533 cm-1(0.31), 724 cm-1(1.0), 854 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38043", "output": "3.60 6.00 6.09\n90 90 90\nY 0.000 0.153 0.290\nY 0.000 0.847 0.790\nW 0.500 0.691 0.319\nW 0.500 0.309 0.819\nN 0.500 0.105 0.585\nN 0.500 0.586 0.693\nN 0.000 0.773 0.417\nN 0.500 0.895 0.085\nN 0.000 0.227 0.917\nN 0.500 0.414 0.193"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCl2.\nThe space group number is: 166.\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-2038", "output": "6.18 6.18 6.18\n34 34 34\nMn 0.000 0.000 0.000\nCl 0.747 0.747 0.747\nCl 0.253 0.253 0.253"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.06), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32747", "output": "6.34 5.51 6.81\n113 117 90\nSi 0.000 0.000 0.000\nSi 0.500 -0.000 0.000\nSe 0.142 0.406 0.285\nSe 0.358 0.121 0.715\nSe 0.858 0.594 0.715\nSe 0.642 0.879 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaI4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 151 cm-1(0.89), 171 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12162", "output": "6.89 4.73 8.39\n90 88 90\nBa -0.000 0.500 0.500\nCa 0.000 0.000 0.000\nI 0.271 0.000 0.692\nI 0.250 0.500 0.142\nI 0.750 0.500 0.858\nI 0.729 0.000 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmCuSn.\nThe space group number is: 186.\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-16850", "output": "4.58 4.58 7.47\n90 90 120\nSm 0.000 0.000 0.506\nSm 0.000 0.000 0.006\nCu 0.667 0.333 0.692\nCu 0.333 0.667 0.192\nSn 0.333 0.667 0.775\nSn 0.667 0.333 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YBr3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 221 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41682", "output": "9.57 9.57 3.75\n90 90 120\nY 0.667 0.333 0.250\nY 0.333 0.667 0.750\nBr 0.794 0.587 0.750\nBr 0.794 0.206 0.750\nBr 0.413 0.206 0.750\nBr 0.206 0.413 0.250\nBr 0.206 0.794 0.250\nBr 0.587 0.794 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW3Se4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.43), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29026", "output": "3.44 3.44 33.48\n90 90 120\nTe 0.337 0.673 0.734\nTe 0.666 0.331 0.018\nTe 0.669 0.339 0.129\nTe 0.332 0.665 0.622\nMo 0.334 0.668 0.074\nW 0.328 0.657 0.472\nW 0.670 0.340 0.279\nW 0.668 0.336 0.678\nSe 0.338 0.677 0.328\nSe 0.660 0.319 0.423\nSe 0.664 0.327 0.522\nSe 0.335 0.669 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgNO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.06), 1276 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8165", "output": "4.01 4.01 4.01\n79 79 79\nAg 0.005 0.005 0.005\nN 0.425 0.425 0.425\nO 0.566 0.137 0.566\nO 0.566 0.566 0.137\nO 0.137 0.566 0.566"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGeN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.09), 281 cm-1(0.12), 332 cm-1(0.24), 533 cm-1(1.0), 653 cm-1(0.16), 704 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2646", "output": "5.27 5.27 5.27\n94 117 117\nCa 0.500 0.250 0.750\nCa 0.000 0.500 0.500\nGe 0.000 0.000 0.000\nGe 0.500 0.750 0.250\nN 0.576 0.875 0.951\nN 0.924 0.049 0.625\nN 0.424 0.375 0.299\nN 0.076 0.701 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfCoSb.\nThe space group number is: 216.\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-54893", "output": "4.44 4.44 4.44\n60 60 60\nHf 0.500 0.500 0.500\nCo 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.18), 121 cm-1(1.0), 161 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79803", "output": "4.14 4.14 8.09\n75 75 59\nHo 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.265 0.265 0.204\nSe 0.735 0.735 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaGaO4.\nThe space group number is: 30.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.76), 261 cm-1(1.0), 312 cm-1(0.25), 412 cm-1(0.38), 472 cm-1(0.79), 503 cm-1(0.64), 533 cm-1(0.6), 613 cm-1(0.41), 663 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52299", "output": "4.67 4.99 5.63\n90 90 90\nTa 0.000 0.000 0.817\nTa 0.500 0.000 0.317\nGa 0.000 0.500 0.172\nGa 0.500 0.500 0.672\nO 0.775 0.170 0.114\nO 0.771 0.678 0.891\nO 0.729 0.678 0.391\nO 0.725 0.170 0.614\nO 0.271 0.322 0.391\nO 0.275 0.830 0.614\nO 0.225 0.830 0.114\nO 0.229 0.322 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbRb2F6.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.37), 90 cm-1(0.14), 171 cm-1(0.71), 322 cm-1(1.0), 412 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9376", "output": "7.10 6.88 7.41\n89 88 58\nTb 0.959 0.082 0.750\nTb 0.041 0.918 0.250\nRb 0.679 0.685 0.001\nRb 0.636 0.685 0.499\nRb 0.364 0.315 0.501\nRb 0.321 0.315 0.999\nF 0.391 0.608 0.225\nF 0.001 0.608 0.275\nF 0.705 0.982 0.729\nF 0.933 0.207 0.045\nF 0.686 0.018 0.229\nF 0.999 0.392 0.725\nF 0.609 0.392 0.775\nF 0.140 0.793 0.545\nF 0.067 0.793 0.955\nF 0.860 0.207 0.455\nF 0.295 0.018 0.271\nF 0.314 0.982 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 151 cm-1(0.16), 291 cm-1(1.0), 432 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4125", "output": "4.26 4.26 7.12\n90 90 90\nAc 0.000 0.500 0.821\nAc 0.500 0.000 0.179\nCl 0.500 0.000 0.631\nCl 0.000 0.500 0.369\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: LiBC.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.11), 402 cm-1(0.2), 1146 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63191", "output": "2.74 2.74 6.99\n90 90 119\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nB 0.333 0.667 0.750\nB 0.667 0.333 0.250\nC 0.333 0.667 0.250\nC 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCrP2S7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.45), 362 cm-1(0.21), 432 cm-1(0.18), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10088", "output": "6.25 6.45 6.45\n96 94 94\nK 0.500 0.899 0.101\nCr 0.000 0.500 0.500\nP 0.920 0.952 0.643\nP 0.080 0.357 0.048\nS 0.000 0.022 0.978\nS 0.233 0.474 0.816\nS 0.714 0.687 0.633\nS 0.286 0.367 0.313\nS 0.819 0.492 0.148\nS 0.181 0.852 0.508\nS 0.767 0.184 0.526"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn6OF11.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.22), 151 cm-1(0.29), 241 cm-1(0.72), 281 cm-1(0.62), 342 cm-1(1.0), 402 cm-1(0.31), 422 cm-1(0.4), 452 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46982", "output": "4.84 5.85 8.16\n87 89 89\nMn 0.516 0.488 0.992\nMn 0.498 0.167 0.336\nMn 0.502 0.834 0.667\nMn 0.014 0.658 0.326\nMn 0.979 0.338 0.684\nMn 0.982 0.021 0.997\nO 0.797 0.300 0.898\nF 0.186 0.360 0.449\nF 0.299 0.209 0.105\nF 0.302 0.536 0.766\nF 0.310 0.862 0.431\nF 0.810 0.962 0.234\nF 0.691 0.466 0.232\nF 0.701 0.792 0.900\nF 0.198 0.035 0.766\nF 0.806 0.635 0.561\nF 0.699 0.133 0.565\nF 0.210 0.706 0.089"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2S3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.29), 101 cm-1(0.32), 141 cm-1(0.42), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10125", "output": "6.42 6.42 7.63\n90 90 108\nRb 0.428 0.572 0.813\nRb 0.572 0.428 0.313\nRb 0.896 0.104 0.539\nRb 0.104 0.896 0.039\nS 0.387 0.064 0.653\nS 0.613 0.936 0.153\nS 0.936 0.613 0.653\nS 0.064 0.387 0.153\nS 0.794 0.206 -0.001\nS 0.206 0.794 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53976", "output": "4.25 4.25 4.66\n90 90 90\nC 0.500 0.500 0.500\nC 0.000 0.000 0.000\nO 0.305 0.695 0.500\nO 0.695 0.305 0.500\nO 0.195 0.195 0.000\nO 0.805 0.805 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnF3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.14), 211 cm-1(0.22), 261 cm-1(0.11), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48024", "output": "6.13 6.13 6.13\n90 90 90\nLi 0.625 0.625 0.625\nLi 0.375 0.125 0.875\nLi 0.875 0.375 0.125\nLi 0.125 0.875 0.375\nMn 0.336 0.336 0.336\nMn 0.164 0.664 0.836\nMn 0.836 0.164 0.664\nMn 0.664 0.836 0.164\nF 0.766 0.871 0.494\nF 0.734 0.129 0.994\nF 0.506 0.266 0.629\nF 0.629 0.506 0.266\nF 0.371 0.006 0.234\nF 0.006 0.234 0.371\nF 0.266 0.629 0.506\nF 0.234 0.371 0.006\nF 0.994 0.734 0.129\nF 0.129 0.994 0.734\nF 0.494 0.766 0.871\nF 0.871 0.494 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22673", "output": "2.51 2.51 6.56\n90 90 120\nB 0.000 0.000 0.000\nB 0.333 0.667 0.500\nN 0.333 0.667 0.000\nN 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-13734", "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: SrPr2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.21), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31191", "output": "7.55 7.55 7.55\n109 109 109\nSr 0.125 0.750 0.875\nSr 0.375 0.250 0.625\nPr 0.250 0.628 0.378\nPr 0.750 0.872 0.122\nPr 0.622 0.372 0.250\nPr 0.878 0.128 0.750\nS 0.992 0.847 0.493\nS 0.993 0.347 0.492\nS 0.508 0.001 0.855\nS 0.145 0.153 0.145\nS 0.355 0.501 0.008\nS 0.645 0.653 0.645\nS 0.507 0.999 0.355\nS 0.855 0.499 0.007"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2B2O7.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(0.25), 714 cm-1(0.13), 1065 cm-1(0.14), 1236 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11412", "output": "8.56 8.56 8.56\n33 33 33\nSr 0.000 0.000 0.000\nAl 0.430 0.430 0.430\nAl 0.570 0.570 0.570\nB 0.265 0.265 0.265\nB 0.735 0.735 0.735\nO 0.035 0.675 0.486\nO 0.486 0.035 0.675\nO 0.675 0.486 0.035\nO 0.500 0.500 0.500\nO 0.325 0.965 0.514\nO 0.514 0.325 0.965\nO 0.965 0.514 0.325"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiN2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.31), 462 cm-1(1.0), 754 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36650", "output": "2.85 2.85 5.15\n73 73 60\nMg 0.000 0.000 0.000\nSi 0.500 0.500 0.500\nN 0.763 0.763 0.711\nN 0.237 0.237 0.289"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrF4.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.08), 241 cm-1(0.38), 352 cm-1(0.18), 402 cm-1(0.16), 543 cm-1(0.31), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21948", "output": "5.45 5.45 5.62\n104 104 118\nIr 0.746 0.246 0.500\nIr 0.996 0.996 -0.000\nF 0.972 0.727 0.166\nF 0.562 0.806 0.834\nF 0.043 0.297 0.328\nF 0.968 0.714 0.672\nF 0.047 0.293 0.828\nF 0.464 0.218 0.172\nF 0.556 0.812 0.334\nF 0.477 0.222 0.666"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiBTe.\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-51281", "output": "4.06 4.06 4.06\n60 60 60\nNi 0.250 0.250 0.250\nB 0.500 0.500 0.500\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 754 cm-1(0.06), 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63690", "output": "2.51 2.51 9.83\n90 90 120\nB 0.000 0.000 0.000\nB 0.333 0.667 0.667\nB 0.667 0.333 0.333\nN 0.667 0.333 0.000\nN 0.000 0.000 0.667\nN 0.333 0.667 0.334"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTeMoO6.\nThe space group number is: 18.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.12), 241 cm-1(0.58), 342 cm-1(0.17), 382 cm-1(0.21), 623 cm-1(1.0), 844 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29526", "output": "5.07 5.30 8.92\n90 90 90\nZn 0.500 0.500 0.523\nZn 0.000 0.000 0.477\nTe 0.000 0.500 0.251\nTe 0.500 0.000 0.749\nMo 0.000 0.500 0.812\nMo 0.500 0.000 0.188\nO 0.761 0.178 0.291\nO 0.239 0.822 0.291\nO 0.722 0.175 0.607\nO 0.261 0.322 0.709\nO 0.846 0.286 0.928\nO 0.739 0.678 0.709\nO 0.278 0.825 0.607\nO 0.154 0.714 0.928\nO 0.778 0.675 0.393\nO 0.222 0.325 0.393\nO 0.654 0.786 0.072\nO 0.346 0.214 0.072"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCl2.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.16), 90 cm-1(0.54), 121 cm-1(1.0), 181 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56871", "output": "8.11 8.11 4.64\n90 90 119\nBa 0.000 0.000 0.500\nBa 0.667 0.333 0.000\nBa 0.333 0.667 0.000\nCl -0.000 0.744 0.000\nCl 0.589 0.589 0.500\nCl 0.411 -0.000 0.500\nCl 0.256 0.256 0.000\nCl -0.000 0.411 0.500\nCl 0.744 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 342 cm-1(1.0), 462 cm-1(0.19), 533 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7760", "output": "4.00 4.00 4.13\n90 90 90\nBa 0.500 0.500 0.583\nTi 0.000 0.000 0.101\nO 0.000 0.500 0.063\nO 0.500 0.000 0.063\nO 0.000 0.000 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb2O3.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 221 cm-1(0.11), 281 cm-1(0.09), 553 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29744", "output": "4.83 4.83 6.76\n90 90 90\nPb 0.250 0.750 -0.000\nPb 0.750 0.250 0.000\nPb 0.250 0.250 0.579\nPb 0.750 0.750 0.421\nO 0.250 0.750 0.698\nO 0.250 0.250 0.964\nO 0.750 0.750 0.036\nO 0.250 0.750 0.302\nO 0.750 0.250 0.302\nO 0.750 0.250 0.698"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Al2SiO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.16), 181 cm-1(0.15), 221 cm-1(0.19), 291 cm-1(0.34), 362 cm-1(0.51), 452 cm-1(0.07), 583 cm-1(0.26), 794 cm-1(0.66), 854 cm-1(0.29), 884 cm-1(1.0), 925 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57520", "output": "7.67 7.67 5.15\n90 90 90\nCa 0.845 0.345 0.485\nCa 0.155 0.655 0.485\nCa 0.655 0.845 0.515\nCa 0.345 0.155 0.515\nAl 0.645 0.145 0.026\nAl 0.355 0.855 0.026\nAl 0.855 0.645 0.974\nAl 0.145 0.355 0.974\nSi 0.000 0.000 0.000\nSi 0.500 0.500 0.000\nO 0.855 0.645 0.310\nO 0.094 0.151 0.820\nO 0.151 0.906 0.180\nO 0.000 0.500 0.821\nO 0.500 0.000 0.179\nO 0.849 0.094 0.180\nO 0.406 0.651 0.180\nO 0.145 0.355 0.310\nO 0.349 0.406 0.820\nO 0.355 0.855 0.690\nO 0.906 0.849 0.820\nO 0.645 0.145 0.690\nO 0.651 0.594 0.820\nO 0.594 0.349 0.180"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn4B6SeO12.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.06), 683 cm-1(0.14), 844 cm-1(1.0), 1005 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49214", "output": "6.69 6.69 6.69\n109 109 109\nZn -0.000 0.646 0.000\nZn 0.646 -0.000 -0.000\nZn 0.354 0.354 0.354\nZn 0.000 0.000 0.646\nB 0.500 0.250 0.750\nB 0.750 0.500 0.250\nB 0.250 0.500 0.750\nB 0.750 0.250 0.500\nB 0.250 0.750 0.500\nB 0.500 0.750 0.250\nSe 0.000 0.000 0.000\nO -0.000 0.715 0.428\nO 0.715 -0.000 0.428\nO 0.428 0.000 0.715\nO 0.000 0.428 0.715\nO 0.287 0.572 0.572\nO 0.572 0.287 0.572\nO 0.285 0.285 0.713\nO 0.715 0.428 -0.000\nO 0.428 0.715 0.000\nO 0.572 0.572 0.287\nO 0.713 0.285 0.285\nO 0.285 0.713 0.285"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoO2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.22), 422 cm-1(0.46), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47122", "output": "2.83 2.83 9.43\n90 90 119\nLi 0.667 0.333 0.741\nLi 0.333 0.667 0.241\nCo 0.667 0.333 1.000\nCo 0.333 0.667 0.500\nO 0.000 0.000 0.109\nO 0.000 0.000 0.609\nO 0.667 0.333 0.391\nO 0.333 0.667 0.891"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.49), 452 cm-1(1.0), 563 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2091", "output": "4.34 4.34 4.98\n115 115 90\nPb 0.000 0.000 0.000\nF 0.744 0.744 0.489\nF -0.000 0.500 -0.000\nF 0.500 0.000 0.000\nF 0.256 0.256 0.511"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2SO6.\nThe space group number is: 18.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.21), 221 cm-1(0.35), 281 cm-1(0.1), 603 cm-1(1.0), 714 cm-1(0.35), 894 cm-1(0.8), 1065 cm-1(0.3), 1156 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12736", "output": "4.74 4.75 11.42\n90 90 90\nAs 0.784 0.811 0.308\nAs 0.216 0.811 0.692\nAs 0.284 0.189 0.192\nAs 0.716 0.189 0.808\nS 0.000 0.800 0.000\nS 0.500 0.200 0.500\nO 0.235 0.996 0.041\nO 0.765 0.996 0.959\nO 0.735 0.004 0.459\nO 0.265 0.004 0.541\nO 0.570 0.868 0.743\nO 0.393 0.368 0.403\nO 0.607 0.368 0.597\nO 0.070 0.132 0.757\nO 0.107 0.632 0.903\nO 0.893 0.632 0.097\nO 0.430 0.868 0.257\nO 0.930 0.132 0.243"}, {"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-20293", "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: HgO.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.37), 432 cm-1(0.4), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8145", "output": "3.66 3.66 8.88\n90 90 120\nHg 0.239 0.000 0.833\nHg 0.000 0.239 0.167\nHg 0.761 0.761 0.500\nO 0.545 -0.000 0.333\nO -0.000 0.545 0.667\nO 0.455 0.455 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VF5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.1), 724 cm-1(1.0), 754 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47262", "output": "4.85 4.85 8.12\n112 95 102\nV 0.039 -0.002 0.042\nV 0.542 0.000 0.542\nF 0.215 0.327 0.010\nF 0.180 0.783 0.859\nF 0.416 0.332 0.624\nF 0.711 0.982 0.732\nF 0.183 0.787 0.507\nF 0.818 0.224 0.482\nF 0.246 0.022 0.234\nF 0.579 0.680 0.357\nF 0.782 0.199 0.121\nF 0.760 0.658 -0.019"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrOF.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 392 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78629", "output": "4.03 4.03 4.03\n60 60 60\nPr 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: Yb4Br6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.39), 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42656", "output": "9.32 9.32 7.07\n90 90 120\nYb 0.797 0.203 0.003\nYb 0.667 0.333 0.412\nYb 0.797 0.595 0.003\nYb 0.405 0.203 0.003\nYb 0.595 0.797 0.503\nYb 0.333 0.667 0.912\nYb 0.203 0.405 0.503\nYb 0.203 0.797 0.503\nBr 0.135 0.865 0.884\nBr 0.071 0.535 0.205\nBr 0.465 0.929 0.205\nBr 0.135 0.271 0.884\nBr 0.465 0.535 0.205\nBr 0.271 0.135 0.384\nBr 0.865 0.729 0.384\nBr 0.535 0.465 0.705\nBr 0.535 0.071 0.705\nBr 0.929 0.465 0.705\nBr 0.865 0.135 0.384\nBr 0.729 0.865 0.884\nO 0.667 0.333 0.102\nO 0.333 0.667 0.602"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KYTe2.\nThe space group number is: 166.\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-1852", "output": "8.52 8.52 8.52\n30 30 30\nK 0.500 0.500 0.500\nY 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: 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-107", "output": "3.10 3.10 10.15\n90 90 120\nSi 0.667 0.333 0.938\nSi 0.333 0.667 0.438\nSi 0.000 0.000 0.688\nSi 0.000 0.000 0.188\nC 0.667 0.333 0.750\nC 0.333 0.667 0.250\nC 0.000 0.000 0.500\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaFeF4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.27), 80 cm-1(0.27), 151 cm-1(0.32), 191 cm-1(1.0), 241 cm-1(0.56), 281 cm-1(0.27), 312 cm-1(0.43), 382 cm-1(0.27), 412 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34347", "output": "4.31 5.80 7.69\n90 106 90\nBa 0.852 0.970 0.705\nBa 0.148 0.470 0.295\nFe 0.411 0.506 0.823\nFe 0.589 0.006 0.177\nF 0.920 0.508 0.839\nF 0.080 0.008 0.161\nF 0.469 0.843 0.938\nF 0.531 0.343 0.062\nF 0.700 0.212 0.400\nF 0.300 0.712 0.600\nF 0.673 0.734 0.346\nF 0.327 0.234 0.654"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4FeO3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.07), 402 cm-1(0.08), 583 cm-1(0.1), 764 cm-1(0.05), 1095 cm-1(1.0), 1769 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47453", "output": "5.05 5.56 6.86\n108 89 117\nLi 0.267 0.225 0.938\nLi 0.959 0.225 0.438\nLi 0.567 0.443 0.640\nLi 0.086 0.601 0.841\nLi 0.877 0.443 0.140\nLi 0.517 0.601 0.341\nLi 0.024 0.736 0.527\nLi 0.713 0.736 0.027\nFe 0.619 0.965 0.747\nFe 0.347 0.965 0.247\nO 0.663 0.335 0.861\nO 0.673 0.335 0.361\nO 0.295 0.592 0.597\nO 0.917 0.870 0.801\nO 0.299 0.592 0.097\nO 0.954 0.870 0.301"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2GeF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.06), 201 cm-1(0.18), 251 cm-1(0.14), 302 cm-1(0.26), 342 cm-1(0.24), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22880", "output": "9.15 9.15 5.07\n90 90 120\nNa 0.373 0.373 0.000\nNa 0.627 -0.000 0.000\nNa -0.000 0.627 0.000\nNa 0.708 0.708 0.500\nNa 0.292 -0.000 0.500\nNa -0.000 0.292 0.500\nGe 0.333 0.667 0.504\nGe 0.000 0.000 0.000\nGe 0.667 0.333 0.496\nF 0.776 0.523 0.702\nF 0.448 0.593 0.712\nF 0.523 0.776 0.298\nF 0.252 0.477 0.298\nF 0.224 0.748 0.298\nF 0.477 0.252 0.702\nF 0.748 0.224 0.702\nF 0.552 0.145 0.288\nF 0.896 0.086 0.205\nF 0.593 0.448 0.288\nF 0.914 0.810 0.205\nF 0.145 0.552 0.712\nF 0.190 0.104 0.205\nF 0.086 0.896 0.795\nF 0.104 0.190 0.795\nF 0.810 0.914 0.795\nF 0.855 0.407 0.288\nF 0.407 0.855 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfVF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.17), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24927", "output": "5.75 5.75 5.75\n60 60 60\nHf 0.000 0.000 0.000\nV 0.500 0.500 0.500\nF 0.754 0.754 0.246\nF 0.246 0.754 0.246\nF 0.246 0.246 0.754\nF 0.754 0.246 0.246\nF 0.246 0.754 0.754\nF 0.754 0.246 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2S6.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.64), 372 cm-1(1.0), 422 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28569", "output": "3.19 3.19 18.85\n85 90 120\nMo 0.445 0.889 0.013\nW 0.221 0.443 0.681\nW 0.667 0.335 0.347\nS 0.306 0.611 0.431\nS 0.806 0.612 0.930\nS 0.583 0.166 0.597\nS 0.750 0.500 0.097\nS 0.526 0.053 0.765\nS 0.362 0.724 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSrCO3F.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.1), 191 cm-1(0.38), 342 cm-1(0.2), 1397 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40360", "output": "5.31 5.31 4.80\n90 90 120\nRb 0.333 0.667 0.000\nSr 0.667 0.333 0.500\nC 0.000 0.000 0.500\nO 0.141 0.282 0.500\nO 0.141 0.859 0.500\nO 0.718 0.859 0.500\nF 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SiB2O7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.48), 291 cm-1(0.23), 362 cm-1(0.27), 382 cm-1(0.32), 432 cm-1(0.55), 523 cm-1(0.11), 603 cm-1(0.58), 623 cm-1(1.0), 714 cm-1(0.49), 844 cm-1(0.57), 874 cm-1(0.4), 925 cm-1(0.19), 1106 cm-1(0.17), 1166 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52189", "output": "7.15 7.15 4.82\n90 90 90\nCa 0.340 0.160 0.510\nCa 0.840 0.340 0.490\nCa 0.160 0.660 0.490\nCa 0.660 0.840 0.510\nSi 0.000 0.000 0.000\nSi 0.500 0.500 0.000\nB 0.633 0.133 0.039\nB 0.133 0.367 0.961\nB 0.867 0.633 0.961\nB 0.367 0.867 0.039\nO 0.921 0.823 0.812\nO 0.421 0.677 0.188\nO 0.856 0.644 0.248\nO 0.677 0.579 0.812\nO 0.000 0.500 0.841\nO 0.323 0.421 0.812\nO 0.823 0.079 0.188\nO 0.579 0.323 0.188\nO 0.079 0.177 0.812\nO 0.644 0.144 0.752\nO 0.356 0.856 0.752\nO 0.500 0.000 0.159\nO 0.144 0.356 0.248\nO 0.177 0.921 0.188"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbSF.\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-3135", "output": "3.80 3.80 6.84\n90 90 90\nTb 0.000 0.500 0.772\nTb 0.500 0.000 0.228\nS 0.500 0.000 0.645\nS 0.000 0.500 0.355\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: SrF2.\nThe space group number is: 225.\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-20351", "output": "4.11 4.11 4.11\n60 60 60\nSr 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-62618", "output": "2.51 2.51 6.58\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nN 0.333 0.667 0.750\nN 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCdBO3.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.11), 362 cm-1(0.06), 472 cm-1(0.18), 693 cm-1(0.06), 1186 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9765", "output": "8.37 8.37 3.27\n90 90 120\nLi 0.291 0.007 0.500\nLi 0.716 0.709 0.500\nLi 0.993 0.284 0.500\nCd 0.631 0.996 0.000\nCd 0.004 0.636 0.000\nCd 0.364 0.369 0.000\nB 0.667 0.333 0.500\nB 0.333 0.667 0.500\nB 0.000 0.000 0.000\nO 0.857 0.415 0.500\nO 0.188 0.062 0.000\nO 0.938 0.127 0.000\nO 0.873 0.812 0.000\nO 0.247 0.475 0.500\nO 0.229 0.753 0.500\nO 0.525 0.771 0.500\nO 0.585 0.442 0.500\nO 0.558 0.143 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 191 cm-1(0.57), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29024", "output": "3.57 3.57 38.04\n90 90 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657"}, {"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: 1337 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63743", "output": "2.51 2.51 6.63\n90 90 120\nB 0.000 -0.000 0.025\nB -0.000 0.000 0.525\nN 0.333 0.667 0.025\nN 0.667 0.333 0.525"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy3Sb4Au3.\nThe space group number is: 220.\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-37856", "output": "8.59 8.59 8.59\n109 109 109\nDy 0.250 0.625 0.375\nDy 0.750 0.875 0.125\nDy 0.375 0.250 0.625\nDy 0.625 0.375 0.250\nDy 0.125 0.750 0.875\nDy 0.875 0.125 0.750\nSb 0.819 0.500 -0.000\nSb -0.000 0.819 0.500\nSb 0.500 -0.000 0.819\nSb 0.681 0.681 0.681\nSb -0.000 0.319 0.500\nSb 0.319 0.500 -0.000\nSb 0.500 -0.000 0.319\nSb 0.181 0.181 0.181\nAu 0.250 0.125 0.875\nAu 0.750 0.375 0.625\nAu 0.875 0.250 0.125\nAu 0.125 0.875 0.250\nAu 0.625 0.750 0.375\nAu 0.375 0.625 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSe3.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.88), 121 cm-1(1.0), 221 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8128", "output": "7.37 7.37 4.25\n90 90 90\nBa 0.500 0.500 0.000\nBa 0.000 0.000 0.000\nSe 0.807 0.693 0.487\nSe 0.307 0.807 0.513\nSe 0.000 0.500 0.168\nSe 0.500 0.000 0.832\nSe 0.193 0.307 0.487\nSe 0.693 0.193 0.513"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdCl2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35027", "output": "3.69 3.41 11.00\n90 89 90\nPd 0.000 0.500 0.000\nPd 0.500 0.000 0.500\nCl 0.641 0.500 0.636\nCl 0.359 0.500 0.364\nCl 0.859 0.000 0.136\nCl 0.141 0.000 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.1), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29858", "output": "3.09 3.09 4.31\n90 90 120\nFe 0.000 0.000 0.000\nH 0.333 0.667 0.556\nH 0.667 0.333 0.444\nO 0.333 0.667 0.784\nO 0.667 0.333 0.216"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV3O8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.58), 211 cm-1(0.17), 281 cm-1(1.0), 392 cm-1(0.61), 472 cm-1(0.46), 593 cm-1(0.61), 683 cm-1(0.75), 784 cm-1(0.35), 985 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48321", "output": "5.06 5.06 6.12\n88 88 67\nLi -0.018 0.018 -0.000\nV 0.361 0.354 0.746\nV 0.646 0.639 0.254\nV 0.017 -0.017 0.500\nO 0.212 0.745 0.720\nO 0.255 0.788 0.280\nO 0.263 0.255 -0.020\nO 0.745 0.737 0.020\nO 0.778 0.786 0.460\nO 0.214 0.222 0.540\nO 0.736 0.210 0.723\nO 0.790 0.264 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmSbPt.\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-7824", "output": "4.64 4.64 4.64\n60 60 60\nTm 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: Te4Mo3WSe4.\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-29191", "output": "3.44 3.44 36.68\n90 90 120\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.231\nTe 0.333 0.667 0.606\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.140\nSe 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.67), 261 cm-1(0.7), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40213", "output": "5.88 5.88 7.41\n113 113 90\nCa 0.250 0.750 0.500\nCa 0.500 0.500 0.000\nSn 0.750 0.250 0.500\nS 0.381 0.917 0.253\nS 0.872 0.337 0.253\nS 0.663 0.619 0.747\nS 0.083 0.128 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4NF.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 1508 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23972", "output": "4.45 4.45 7.20\n90 90 120\nH 0.538 0.076 0.923\nH 0.538 0.462 0.923\nH 0.333 0.667 0.229\nH 0.667 0.333 0.729\nH 0.462 0.538 0.423\nH 0.924 0.462 0.923\nH 0.462 0.924 0.423\nH 0.076 0.538 0.423\nN 0.333 0.667 0.375\nN 0.667 0.333 0.875\nF 0.333 0.667 0.997\nF 0.667 0.333 0.497"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InPS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.21), 171 cm-1(0.11), 312 cm-1(0.59), 482 cm-1(0.73), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3465", "output": "5.66 5.66 6.09\n117 117 90\nIn 0.000 0.000 0.000\nP 0.750 0.250 0.500\nS 0.438 0.373 0.262\nS 0.824 0.889 0.262\nS 0.111 0.562 0.738\nS 0.627 0.176 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35668", "output": "3.72 3.72 6.05\n90 90 120\nTl 0.667 0.333 0.501\nTl 0.333 0.667 0.001\nN 0.667 0.333 0.124\nN 0.333 0.667 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al6C3N2.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 342 cm-1(0.34), 372 cm-1(0.18), 412 cm-1(0.27), 482 cm-1(0.24), 583 cm-1(1.0), 633 cm-1(0.22), 683 cm-1(0.15), 764 cm-1(0.11), 854 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52842", "output": "3.48 4.19 9.22\n102 89 89\nAl 0.138 0.724 0.749\nAl 0.139 0.923 0.394\nAl 0.638 0.489 0.514\nAl 0.138 0.373 0.144\nAl 0.638 0.241 0.834\nAl 0.638 0.839 0.064\nC 0.138 0.899 0.183\nC 0.138 0.297 0.577\nC 0.638 0.737 0.837\nN 0.638 0.335 0.052\nN 0.138 0.169 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2HgSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.07), 151 cm-1(0.19), 291 cm-1(0.75), 322 cm-1(0.99), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2205", "output": "5.81 5.81 6.81\n115 115 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 -0.000\nHg 0.000 0.000 0.000\nSe 0.125 0.137 0.720\nSe 0.594 0.583 0.720\nSe 0.863 0.406 0.280\nSe 0.417 0.875 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4HgP2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 161 cm-1(0.67), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2859", "output": "9.62 9.62 9.62\n33 33 33\nK 0.207 0.207 0.207\nK 0.793 0.793 0.793\nK 0.389 0.389 0.389\nK 0.611 0.611 0.611\nHg 0.000 0.000 0.000\nP 0.089 0.089 0.089\nP 0.911 0.911 0.911"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbF2.\nThe space group number is: 225.\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-1256", "output": "4.21 4.21 4.21\n60 60 60\nPb 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Se.\nThe space group number is: 225.\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-1297", "output": "4.80 4.80 4.80\n60 60 60\nNa 0.750 0.750 0.750\nNa 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.08), 593 cm-1(0.07), 945 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48609", "output": "5.03 5.25 5.03\n61 90 61\nFe 0.000 0.000 0.000\nP 0.250 0.500 0.750\nO 0.145 0.273 0.990\nO 0.583 0.273 0.737\nO 0.263 0.727 0.855\nO 0.010 0.727 0.417"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPH2O4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.06), 382 cm-1(0.14), 533 cm-1(0.58), 1045 cm-1(0.26), 1136 cm-1(1.0), 1256 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51700", "output": "6.46 6.46 6.46\n108 108 111\nRb 0.250 0.750 0.500\nRb 0.500 0.500 0.000\nP 0.750 0.250 0.500\nP 0.000 0.000 0.000\nH 0.734 0.125 0.109\nH 0.016 0.625 0.891\nH 0.375 0.266 0.391\nH 0.875 0.984 0.609\nO 0.728 0.281 0.267\nO 0.735 0.969 0.947\nO 0.015 0.462 0.733\nO 0.022 0.788 0.053\nO 0.538 0.272 0.553\nO 0.031 0.978 0.767\nO 0.719 0.985 0.447\nO 0.212 0.265 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSe.\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-8047", "output": "4.03 4.03 6.64\n90 90 120\nZn 0.333 0.667 0.999\nZn 0.667 0.333 0.499\nSe 0.333 0.667 0.626\nSe 0.667 0.333 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCN.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.66), 191 cm-1(0.84), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78634", "output": "5.47 4.07 4.07\n73 47 47\nNa -0.000 0.016 0.984\nC 0.500 0.113 0.887\nN 0.500 0.871 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4WO5.\nThe space group number is: 79.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.45), 302 cm-1(0.5), 352 cm-1(1.0), 462 cm-1(0.36), 603 cm-1(0.85), 663 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52751", "output": "4.13 5.09 5.09\n80 113 113\nLi 0.815 0.416 0.218\nLi 0.598 0.783 0.417\nLi 0.399 0.217 0.586\nLi 0.182 0.585 0.784\nW 0.959 0.000 0.001\nO 0.286 0.363 0.189\nO 0.098 0.812 0.365\nO 0.923 0.188 0.638\nO 0.735 0.637 0.813\nO 0.508 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnAs2.\nThe space group number is: 122.\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-8049", "output": "6.19 6.19 7.50\n114 114 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSn 0.500 0.500 -0.000\nSn 0.750 0.250 0.500\nAs 0.873 0.875 0.250\nAs 0.625 0.127 0.750\nAs 0.377 0.375 0.250\nAs 0.125 0.623 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2O.\nThe space group number is: 166.\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-37014", "output": "4.51 4.51 9.03\n119 60 119\nK 0.250 0.750 0.625\nK 0.250 0.750 0.125\nK 0.750 0.250 0.875\nK 0.750 0.250 0.375\nO 0.500 0.500 0.250\nO 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAuC2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8693", "output": "3.76 3.76 5.22\n90 90 120\nLi 0.333 0.667 0.500\nAu 0.000 0.000 0.000\nC 0.000 0.000 0.619\nC 0.000 0.000 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlN.\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-7844", "output": "3.11 3.11 3.11\n60 60 60\nAl 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: U3H2O10.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.21), 251 cm-1(0.23), 322 cm-1(0.66), 372 cm-1(0.54), 422 cm-1(0.37), 452 cm-1(0.37), 492 cm-1(0.53), 533 cm-1(0.39), 593 cm-1(0.13), 643 cm-1(1.0), 683 cm-1(0.24), 714 cm-1(0.43), 804 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54768", "output": "5.49 5.83 7.31\n75 72 74\nU 0.990 -0.004 0.002\nU 0.544 0.435 0.749\nU 0.435 0.559 0.259\nH 0.898 0.275 0.409\nH -0.006 0.661 0.622\nO 0.885 0.076 0.763\nO 0.092 0.915 0.243\nO 0.703 0.316 0.450\nO 0.306 0.638 0.566\nO 0.293 0.677 0.959\nO 0.692 0.318 0.039\nO 0.679 0.770 0.152\nO 0.299 0.217 0.865\nO 0.804 0.643 0.658\nO 0.208 0.352 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2NF.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.29), 201 cm-1(0.54), 382 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35744", "output": "4.02 4.02 7.06\n73 73 60\nBa 0.757 0.757 0.728\nBa 0.243 0.243 0.272\nN 0.500 0.500 0.500\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 76.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.26), 241 cm-1(0.41), 362 cm-1(0.21), 402 cm-1(0.15), 462 cm-1(0.61), 593 cm-1(0.56), 623 cm-1(1.0), 704 cm-1(0.38), 734 cm-1(0.16), 1106 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46695", "output": "5.24 5.24 9.02\n90 90 90\nV 0.105 0.440 0.504\nV 0.440 0.895 0.254\nV 0.560 0.105 0.754\nV 0.895 0.560 0.004\nO 0.059 0.702 0.587\nO 0.298 0.059 0.837\nO 0.702 0.941 0.337\nO 0.941 0.298 0.087\nF 0.780 0.942 0.876\nF 0.666 0.427 0.851\nF 0.561 0.858 0.623\nF 0.573 0.666 0.101\nF 0.427 0.334 0.601\nF 0.142 0.561 0.873\nF 0.334 0.573 0.351\nF 0.220 0.058 0.376\nF 0.858 0.439 0.373\nF 0.058 0.780 0.126\nF 0.439 0.142 0.123\nF 0.942 0.220 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbS2NCl6.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.13), 90 cm-1(0.13), 161 cm-1(0.48), 312 cm-1(1.0), 362 cm-1(0.26), 1497 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32441", "output": "7.03 7.00 7.00\n68 59 59\nSb 0.000 0.000 0.000\nS 0.500 0.689 0.311\nS 0.500 0.311 0.689\nN 0.500 0.500 0.500\nCl 0.937 0.815 0.815\nCl -0.000 0.696 0.304\nCl 0.568 0.185 0.185\nCl 0.000 0.304 0.696\nCl 0.063 0.185 0.185\nCl 0.432 0.815 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KC2IN2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 171 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56758", "output": "4.23 4.23 9.08\n85 85 63\nK 0.500 0.500 0.500\nC 0.879 0.879 0.775\nC 0.121 0.121 0.225\nI 0.000 0.000 0.000\nN 0.180 0.180 0.341\nN 0.820 0.820 0.659"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3SbP.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.36), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36467", "output": "5.36 5.36 5.36\n90 90 90\nCa 0.000 0.500 0.500\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nP 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.12), 332 cm-1(0.12), 432 cm-1(0.39), 613 cm-1(0.45), 744 cm-1(0.07), 965 cm-1(1.0), 995 cm-1(0.84), 1025 cm-1(0.95), 1075 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34447", "output": "5.38 5.38 5.49\n96 96 100\nSi 0.955 0.052 0.502\nSi 0.373 0.528 0.085\nSi 0.528 0.373 0.585\nSi 0.052 0.955 0.002\nO 0.567 0.484 0.880\nO 0.874 0.898 0.220\nO 0.274 0.787 0.029\nO 0.152 0.266 0.035\nO 0.898 0.874 0.720\nO 0.787 0.274 0.529\nO 0.484 0.567 0.380\nO 0.266 0.152 0.535"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2B2O6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.31), 261 cm-1(0.58), 322 cm-1(0.38), 352 cm-1(0.27), 402 cm-1(0.14), 492 cm-1(0.18), 553 cm-1(0.27), 894 cm-1(0.15), 1065 cm-1(1.0), 1216 cm-1(0.66), 1236 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48112", "output": "5.14 5.23 5.75\n91 113 119\nLi 0.449 0.397 0.666\nMn 0.831 0.224 0.244\nMn 0.147 0.764 0.742\nB 0.182 0.908 0.257\nB 0.818 0.088 0.746\nO 0.026 0.681 0.365\nO 0.337 0.856 0.123\nO 0.214 0.180 0.299\nO 0.782 0.810 0.724\nO 0.621 0.138 0.830\nO 0.028 0.319 0.671"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgGeS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.47), 231 cm-1(1.0), 352 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7685", "output": "5.56 5.56 6.60\n114 114 89\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nHg 0.000 0.000 0.000\nGe 0.500 0.500 0.000\nS 0.862 0.862 0.272\nS 0.590 0.138 0.728\nS 0.410 0.410 0.272\nS 0.138 0.590 0.728"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.4), 281 cm-1(1.0), 352 cm-1(0.29), 402 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28579", "output": "3.26 3.26 33.75\n89 90 120\nMo 0.333 0.667 0.090\nMo 0.667 0.333 0.281\nW 0.333 0.667 0.471\nW 0.667 0.333 0.661\nSe 0.666 0.333 0.040\nSe 0.667 0.333 0.420\nSe 0.667 0.333 0.141\nSe 0.667 0.334 0.521\nS 0.334 0.667 0.326\nS 0.334 0.667 0.707\nS 0.333 0.666 0.235\nS 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ce2Dy2O7.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.22), 271 cm-1(1.0), 312 cm-1(0.59), 342 cm-1(1.0), 543 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30196", "output": "3.83 3.83 10.84\n90 90 90\nCe 0.000 0.000 0.499\nCe 0.500 0.500 0.751\nDy 0.000 0.000 0.986\nDy 0.500 0.500 0.264\nO 0.000 0.500 0.125\nO 0.000 0.500 0.383\nO 0.500 0.000 0.358\nO 0.000 0.500 0.625\nO 0.500 0.000 0.625\nO 0.000 0.500 0.867\nO 0.500 0.000 0.892"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBiO3.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.2), 191 cm-1(0.32), 241 cm-1(0.93), 291 cm-1(1.0), 362 cm-1(0.17), 412 cm-1(0.32), 472 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50167", "output": "5.89 5.89 6.02\n60 60 59\nCd 0.364 0.364 0.909\nCd 0.632 0.632 0.103\nBi 0.138 0.138 0.585\nBi 0.851 0.851 0.447\nO 0.043 0.485 0.735\nO 0.485 0.736 0.735\nO 0.736 0.043 0.735\nO 0.219 0.966 0.250\nO 0.566 0.219 0.250\nO 0.966 0.566 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.27), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28956", "output": "3.29 3.29 35.00\n90 90 120\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.280\nW 0.333 0.667 0.097\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.328\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: CdSnP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 291 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2415", "output": "5.98 5.98 7.23\n114 114 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSn 0.500 0.500 -0.000\nSn 0.750 0.250 0.500\nP 0.870 0.875 0.250\nP 0.625 0.130 0.750\nP 0.380 0.375 0.250\nP 0.125 0.620 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2AlBiO5.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.34), 191 cm-1(0.28), 221 cm-1(0.39), 251 cm-1(0.71), 281 cm-1(1.0), 342 cm-1(0.29), 402 cm-1(0.55), 613 cm-1(0.3), 653 cm-1(0.31), 683 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9876", "output": "5.64 5.98 8.70\n110 107 89\nCa 0.833 0.391 0.758\nCa 0.588 0.170 0.289\nCa 0.088 0.619 0.289\nCa 0.333 0.867 0.758\nAl 0.725 0.822 0.516\nAl 0.225 0.193 0.516\nBi 0.478 0.490 0.995\nBi 0.978 0.004 0.995\nO 0.643 0.165 0.869\nO 0.886 0.642 0.035\nO 0.214 0.276 0.336\nO 0.868 0.748 0.702\nO 0.418 0.937 0.492\nO 0.368 0.453 0.702\nO 0.918 0.055 0.492\nO 0.143 0.204 0.869\nO 0.714 0.560 0.336\nO 0.386 0.892 0.035"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.36), 291 cm-1(0.75), 543 cm-1(0.27), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34262", "output": "5.26 5.26 5.26\n90 90 90\nK 0.213 0.787 0.787\nK 0.213 0.213 0.213\nK 0.787 0.787 0.213\nK 0.787 0.213 0.787\nC 0.500 0.500 0.500\nO 0.341 0.659 0.341\nO 0.659 0.341 0.341\nO 0.659 0.659 0.659\nO 0.341 0.341 0.659"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl4SiS4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.48), 231 cm-1(0.24), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10250", "output": "7.59 8.50 8.50\n83 73 73\nTl 0.487 0.598 0.373\nTl 0.581 0.993 0.245\nTl 0.081 0.245 0.993\nTl 0.553 0.406 0.982\nTl 0.053 0.982 0.406\nTl 0.577 0.786 0.787\nTl 0.077 0.787 0.786\nTl -0.013 0.373 0.598\nSi 0.029 0.619 0.201\nSi 0.529 0.201 0.619\nS 0.204 0.780 0.087\nS 0.352 0.050 0.603\nS 0.844 0.721 0.431\nS 0.204 0.379 0.248\nS 0.704 0.248 0.379\nS 0.704 0.087 0.780\nS 0.852 0.603 0.050\nS 0.344 0.431 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTeHOF4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.13), 121 cm-1(0.11), 211 cm-1(0.2), 241 cm-1(0.3), 332 cm-1(0.84), 402 cm-1(1.0), 643 cm-1(0.24), 714 cm-1(0.35), 1136 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34452", "output": "4.96 6.67 7.59\n90 105 90\nK 0.657 0.923 0.299\nK 0.343 0.423 0.701\nTe 0.946 0.867 0.832\nTe 0.054 0.367 0.168\nH 0.745 0.402 0.372\nH 0.255 0.902 0.628\nO 0.930 0.335 0.386\nO 0.070 0.835 0.614\nF 0.898 0.649 0.162\nF 0.666 0.268 0.038\nF 0.421 0.469 0.361\nF 0.579 0.969 0.639\nF 0.845 0.572 0.776\nF 0.102 0.149 0.838\nF 0.155 0.072 0.224\nF 0.334 0.768 0.962"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 166.\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-8266", "output": "4.81 4.81 4.81\n36 36 36\nTi 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SN.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(0.27), 643 cm-1(0.69), 744 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4298", "output": "4.41 3.76 8.28\n90 106 90\nS 0.206 0.626 0.608\nS 0.794 0.126 0.892\nS 0.794 0.374 0.392\nS 0.206 0.874 0.108\nN 0.823 0.555 0.578\nN 0.177 0.055 0.922\nN 0.177 0.445 0.422\nN 0.823 0.945 0.078"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-29538", "output": "4.29 4.29 41.28\n90 90 120\nCd 0.000 0.000 0.542\nCd 0.333 0.667 0.375\nCd 0.667 0.333 0.042\nCd 0.000 0.000 0.708\nCd 0.000 0.000 0.208\nCd 0.000 0.000 0.875\nI 0.667 0.333 0.833\nI 0.000 0.000 -0.000\nI 0.333 0.667 0.917\nI 0.667 0.333 0.333\nI 0.333 0.667 0.750\nI 0.667 0.333 0.666\nI 0.000 0.000 0.417\nI 0.667 0.333 0.500\nI 0.667 0.333 0.166\nI 0.333 0.667 0.084\nI 0.333 0.667 0.584\nI 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaWCl.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 80 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-66430", "output": "5.56 5.56 5.56\n60 60 60\nBa 0.750 0.750 0.750\nW 0.500 0.500 0.500\nCl 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBe2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.18), 261 cm-1(0.46), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36668", "output": "3.75 3.75 6.60\n90 90 119\nCa 0.000 0.000 0.000\nBe 0.667 0.333 0.624\nBe 0.333 0.667 0.376\nP 0.667 0.333 0.284\nP 0.333 0.667 0.716"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbTe2F6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.09), 251 cm-1(0.54), 603 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32106", "output": "5.44 8.47 9.80\n127 88 103\nSb 0.387 0.834 0.176\nSb 0.613 0.166 0.824\nTe 0.057 0.323 0.264\nTe 0.163 0.358 0.553\nTe 0.837 0.642 0.447\nTe 0.943 0.677 0.736\nF 0.582 0.073 0.399\nF 0.553 0.357 0.793\nF 0.686 0.827 0.067\nF 0.681 0.975 0.856\nF 0.319 0.025 0.144\nF 0.418 0.927 0.601\nF 0.447 0.643 0.207\nF 0.819 0.390 0.049\nF 0.181 0.610 0.951\nF 0.088 0.854 0.288\nF 0.314 0.173 0.933\nF 0.912 0.146 0.712"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al5CuS8.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.57), 342 cm-1(0.73), 372 cm-1(1.0), 442 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13290", "output": "7.08 7.08 7.08\n60 60 60\nAl 0.020 0.493 0.493\nAl 0.493 0.493 0.020\nAl 0.493 0.020 0.493\nAl 0.493 0.493 0.493\nAl 0.875 0.875 0.875\nCu 0.125 0.125 0.125\nS 0.257 0.257 0.257\nS 0.257 0.729 0.257\nS 0.257 0.257 0.729\nS 0.729 0.257 0.257\nS 0.275 0.742 0.742\nS 0.742 0.742 0.275\nS 0.742 0.275 0.742\nS 0.742 0.742 0.742"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.1), 593 cm-1(0.48), 663 cm-1(0.4), 864 cm-1(0.68), 1698 cm-1(0.62), 1739 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3717", "output": "4.73 4.73 4.73\n56 56 56\nAl 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nH 0.377 0.750 0.123\nH 0.750 0.123 0.377\nH 0.877 0.623 0.250\nH 0.250 0.877 0.623\nH 0.623 0.250 0.877\nH 0.123 0.377 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YH3O3.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 281 cm-1(0.62), 362 cm-1(0.22), 724 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54723", "output": "6.29 6.29 3.55\n90 90 120\nY 0.667 0.333 0.326\nY 0.333 0.667 0.826\nH 0.134 0.274 0.329\nH 0.140 0.866 0.329\nH 0.726 0.860 0.329\nH 0.866 0.726 0.829\nH 0.860 0.134 0.829\nH 0.274 0.140 0.829\nO 0.310 0.394 0.326\nO 0.084 0.690 0.326\nO 0.606 0.916 0.326\nO 0.690 0.606 0.826\nO 0.916 0.310 0.826\nO 0.394 0.084 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.4), 291 cm-1(1.0), 322 cm-1(0.56), 382 cm-1(0.47), 643 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13058", "output": "5.49 6.80 6.80\n80 66 66\nZn 0.171 0.704 0.204\nZn 0.625 0.204 0.296\nZn 0.125 0.796 0.704\nZn 0.079 0.296 0.796\nC 0.692 0.183 0.683\nC 0.625 0.683 0.817\nC 0.558 0.817 0.317\nC 0.125 0.317 0.183\nN 0.271 0.379 0.236\nN 0.350 0.764 0.379\nN 0.887 0.621 0.764\nN 0.492 0.236 0.621\nN 0.979 0.264 0.121\nN 0.900 0.121 0.736\nN 0.758 0.879 0.264\nN 0.363 0.736 0.879"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2WS4.\nThe space group number is: 111.\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-8190", "output": "5.44 5.44 5.20\n90 90 90\nCu 0.000 0.500 0.000\nCu 0.500 0.000 0.000\nW 0.000 0.000 0.000\nS 0.238 0.762 0.252\nS 0.762 0.762 0.748\nS 0.238 0.238 0.748\nS 0.762 0.238 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2HgGeSe4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.28), 121 cm-1(0.18), 181 cm-1(0.66), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16860", "output": "5.86 5.86 6.96\n114 114 90\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nHg 0.000 0.000 0.000\nGe 0.500 0.500 0.000\nSe 0.407 0.407 0.275\nSe 0.593 0.132 0.725\nSe 0.132 0.593 0.725\nSe 0.868 0.868 0.275"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCrS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.16), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8094", "output": "6.75 6.75 6.75\n30 30 30\nNa 0.500 0.500 0.500\nCr 0.000 0.000 0.000\nS 0.734 0.734 0.734\nS 0.266 0.266 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBC4N4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10675", "output": "5.73 5.73 5.73\n90 90 90\nAg 0.500 0.500 0.500\nB 0.000 0.000 0.000\nC 0.840 0.840 0.840\nC 0.160 0.840 0.160\nC 0.160 0.160 0.840\nC 0.840 0.160 0.160\nN 0.723 0.723 0.723\nN 0.277 0.723 0.277\nN 0.277 0.277 0.723\nN 0.723 0.277 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe3S.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.92), 281 cm-1(1.0), 352 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29170", "output": "3.29 3.29 31.36\n90 90 119\nMo 0.339 0.677 0.064\nMo 0.323 0.647 0.480\nW 0.666 0.333 0.276\nW 0.672 0.343 0.683\nSe 0.334 0.668 0.330\nSe 0.339 0.679 0.737\nSe 0.672 0.343 0.011\nSe 0.672 0.345 0.118\nSe 0.332 0.664 0.222\nSe 0.337 0.674 0.629\nS 0.656 0.312 0.431\nS 0.658 0.315 0.529"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SI2O6.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.21), 181 cm-1(0.34), 472 cm-1(0.22), 533 cm-1(0.31), 965 cm-1(1.0), 1005 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5821", "output": "4.72 8.03 8.67\n71 74 72\nS 0.824 0.750 0.250\nS 0.176 0.250 0.750\nI 0.136 0.074 0.253\nI 0.864 0.926 0.747\nI 0.538 0.574 0.753\nI 0.462 0.426 0.247\nO 0.099 0.682 0.132\nO 0.913 0.818 0.368\nO 0.703 0.706 0.860\nO 0.330 0.396 0.648\nO 0.731 0.206 0.360\nO 0.087 0.182 0.632\nO 0.901 0.318 0.868\nO 0.626 0.896 0.148\nO 0.670 0.604 0.352\nO 0.374 0.104 0.852\nO 0.297 0.294 0.140\nO 0.269 0.794 0.640"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: IrBr3.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.25), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3792", "output": "6.41 6.42 6.33\n80 71 60\nIr 0.833 0.333 -0.000\nIr 0.167 0.667 0.000\nBr 0.573 0.349 0.767\nBr 0.078 0.349 0.233\nBr 0.776 -0.000 0.235\nBr 0.224 0.000 0.765\nBr 0.922 0.651 0.767\nBr 0.427 0.651 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2H6Ru.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.46), 1749 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22688", "output": "4.68 4.68 4.68\n60 60 60\nMg 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nH 0.254 0.746 0.746\nH 0.254 0.254 0.746\nH 0.254 0.746 0.254\nH 0.746 0.254 0.254\nH 0.746 0.746 0.254\nH 0.746 0.254 0.746\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaBiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 653 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8569", "output": "3.89 3.89 3.89\n90 90 90\nGa 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbO2F.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.24), 312 cm-1(0.13), 392 cm-1(0.93), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8819", "output": "5.60 5.50 5.60\n58 55 58\nNb 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.339 0.161 0.762\nO 0.738 0.339 0.161\nO 0.262 0.661 0.839\nO 0.661 0.839 0.238\nF 0.134 0.750 0.366\nF 0.866 0.250 0.634"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeCN2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 754 cm-1(0.12), 834 cm-1(0.34), 915 cm-1(0.54), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3315", "output": "3.77 3.77 4.39\n115 115 89\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nC 0.500 0.500 0.000\nC 0.750 0.250 0.500\nN 0.420 0.375 0.250\nN 0.125 0.580 0.750\nN 0.625 0.170 0.750\nN 0.830 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: XeF3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.21), 251 cm-1(0.12), 472 cm-1(0.6), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32666", "output": "6.26 6.48 7.34\n90 90 92\nXe 0.500 0.000 0.500\nXe 0.000 0.000 0.000\nXe -0.000 0.500 0.500\nXe 0.500 0.500 0.000\nF 0.830 0.819 0.191\nF 0.170 0.181 0.809\nF 0.534 0.209 0.103\nF 0.691 0.491 0.406\nF 0.809 0.509 0.906\nF 0.191 0.491 0.094\nF 0.309 0.509 0.594\nF 0.034 0.209 0.397\nF 0.670 0.181 0.691\nF 0.466 0.791 0.897\nF 0.330 0.819 0.309\nF 0.966 0.791 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSbTe2WO12.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.69), 392 cm-1(0.52), 513 cm-1(0.49), 613 cm-1(1.0), 633 cm-1(0.83), 704 cm-1(0.82), 794 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46403", "output": "5.08 5.33 7.37\n94 90 90\nLi 0.999 0.578 0.715\nSb 0.499 0.500 0.491\nTe 0.504 0.507 -0.001\nTe 0.000 0.004 0.496\nW 0.002 0.013 0.004\nO 0.695 0.193 0.940\nO 0.821 0.315 0.570\nO 0.193 0.311 0.058\nO 0.637 0.506 0.241\nO 0.364 0.497 0.753\nO 0.166 0.679 0.444\nO 0.875 0.006 0.247\nO 0.303 0.812 0.058\nO 0.112 -0.010 0.752\nO 0.317 0.173 0.431\nO 0.812 0.690 0.934\nO 0.699 0.811 0.573"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlInSe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.26), 90 cm-1(0.53), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8518", "output": "6.72 6.72 6.72\n105 105 117\nTl 0.250 0.250 -0.000\nTl 0.750 0.750 -0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nSe 0.826 0.674 0.500\nSe 0.326 0.826 0.152\nSe 0.174 0.326 0.500\nSe 0.674 0.174 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBAsO5.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 151 cm-1(0.1), 281 cm-1(0.12), 342 cm-1(0.34), 573 cm-1(0.12), 683 cm-1(0.42), 714 cm-1(0.84), 774 cm-1(0.6), 804 cm-1(0.52), 874 cm-1(0.6), 905 cm-1(1.0), 925 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45398", "output": "7.37 7.37 7.18\n90 90 120\nBa 0.333 0.058 0.836\nBa 0.725 0.667 0.503\nBa 0.942 0.275 0.170\nB 0.333 0.570 0.836\nB 0.237 0.667 0.503\nB 0.430 0.763 0.170\nAs 0.937 0.270 0.670\nAs 0.333 0.063 0.336\nAs 0.730 0.667 0.003\nO 0.512 0.522 0.857\nO 0.898 0.080 0.518\nO 0.183 0.102 0.185\nO 0.920 0.817 0.851\nO 0.155 0.343 0.815\nO 0.188 0.845 0.482\nO 0.306 0.666 0.003\nO 0.769 0.516 0.155\nO 0.484 0.253 0.488\nO 0.747 0.231 0.821\nO 0.478 0.990 0.191\nO 0.360 0.694 0.670\nO 0.334 0.640 0.336\nO 0.657 0.812 0.148\nO 0.010 0.488 0.524"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2Be2GeO7.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.35), 241 cm-1(0.81), 302 cm-1(0.71), 342 cm-1(0.35), 472 cm-1(0.19), 573 cm-1(0.87), 653 cm-1(0.48), 734 cm-1(1.0), 764 cm-1(0.81), 894 cm-1(0.93), 955 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55536", "output": "7.43 7.43 4.81\n90 90 90\nDy 0.658 0.842 0.505\nDy 0.158 0.658 0.495\nDy 0.842 0.342 0.495\nDy 0.342 0.158 0.505\nBe 0.365 0.865 0.048\nBe 0.865 0.635 0.952\nBe 0.635 0.135 0.048\nBe 0.135 0.365 0.952\nGe 0.500 0.500 0.000\nGe 0.000 0.000 0.000\nO 0.858 0.642 0.282\nO 0.358 0.858 0.718\nO 0.642 0.142 0.718\nO 0.142 0.358 0.282\nO 0.500 0.000 0.186\nO 0.000 0.500 0.814\nO 0.172 0.919 0.219\nO 0.328 0.419 0.781\nO 0.419 0.672 0.219\nO 0.581 0.328 0.219\nO 0.081 0.172 0.781\nO 0.919 0.828 0.781\nO 0.672 0.581 0.781\nO 0.828 0.081 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScNiBi.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.23), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8713", "output": "4.42 4.42 4.42\n60 60 59\nSc 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nBi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 211 cm-1(0.3), 261 cm-1(1.0), 302 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8115", "output": "3.98 3.98 6.23\n90 90 90\nK 0.000 0.500 0.365\nK 0.500 0.000 0.635\nNa 0.000 0.000 0.000\nNa 0.500 0.500 0.000\nO 0.500 0.000 0.208\nO 0.000 0.500 0.792"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZnGe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.79), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16755", "output": "4.36 4.36 4.36\n60 60 60\nLi 0.250 0.250 0.250\nLi 0.000 0.000 0.000\nZn 0.750 0.750 0.750\nGe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2FeWO6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.29), 171 cm-1(0.18), 211 cm-1(0.38), 281 cm-1(0.25), 342 cm-1(0.18), 402 cm-1(0.79), 452 cm-1(1.0), 482 cm-1(0.4), 553 cm-1(0.43), 603 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9895", "output": "5.16 5.16 5.53\n90 117 119\nMg 0.428 0.705 0.135\nMg 0.428 0.205 0.635\nFe -0.001 0.490 0.491\nW 0.017 -0.001 0.018\nO 0.193 0.903 0.822\nO 0.918 0.104 0.306\nO 0.549 0.627 0.822\nO 0.917 0.271 0.822\nO 0.200 0.795 0.306\nO 0.508 0.385 0.306"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSnSb2.\nThe space group number is: 122.\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-7632", "output": "6.61 6.61 8.05\n114 114 90\nCd 0.000 0.000 0.000\nCd 0.250 0.750 0.500\nSn 0.500 0.500 0.000\nSn 0.750 0.250 0.500\nSb 0.371 0.375 0.250\nSb 0.125 0.629 0.750\nSb 0.625 0.121 0.750\nSb 0.879 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn3Cr2Sb3O16.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 171 cm-1(0.42), 231 cm-1(1.0), 332 cm-1(0.39), 392 cm-1(0.35), 472 cm-1(0.19), 553 cm-1(0.45), 643 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43117", "output": "6.05 6.00 8.84\n90 89 119\nMn 0.661 0.830 0.214\nMn 0.827 0.662 0.709\nMn 0.827 0.165 0.709\nCr 0.342 0.671 0.497\nCr 0.684 0.342 0.981\nSb 0.163 0.830 0.210\nSb 0.163 0.333 0.210\nSb 0.328 0.164 0.708\nO 0.831 0.668 0.104\nO 0.676 0.338 0.598\nO 0.537 0.050 0.841\nO 0.537 0.488 0.841\nO 0.670 0.835 0.601\nO 0.336 0.168 0.094\nO 0.478 0.526 0.339\nO 0.012 0.006 0.330\nO 0.161 0.336 0.602\nO 0.982 0.991 0.815\nO 0.951 0.475 0.832\nO 0.318 0.659 0.084\nO 0.045 0.522 0.351\nO 0.161 0.824 0.602\nO 0.478 0.952 0.339\nO 0.831 0.163 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiLuO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.33), 201 cm-1(0.83), 291 cm-1(0.54), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49861", "output": "4.35 5.84 4.35\n68 90 111\nLi 0.250 0.500 0.250\nLi 0.500 0.000 0.500\nLu 0.000 0.000 0.000\nLu 0.750 0.500 0.750\nO 0.774 0.549 0.226\nO 0.226 0.451 0.774\nO 0.524 0.049 0.976\nO 0.976 0.951 0.524"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3SiAgS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.76), 171 cm-1(0.9), 201 cm-1(1.0), 231 cm-1(0.84), 271 cm-1(0.28), 472 cm-1(0.83), 523 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40416", "output": "10.37 10.37 5.79\n90 90 120\nPr 0.763 0.123 0.250\nPr 0.237 0.877 0.750\nPr 0.877 0.640 0.250\nPr 0.360 0.237 0.250\nPr 0.640 0.763 0.750\nPr 0.123 0.360 0.750\nSi 0.667 0.333 0.664\nSi 0.333 0.667 0.164\nAg 0.000 0.000 0.285\nAg 0.000 0.000 0.785\nS 0.268 0.178 0.762\nS 0.910 0.732 0.762\nS 0.178 0.910 0.262\nS 0.822 0.090 0.762\nS 0.409 0.525 0.020\nS 0.475 0.885 0.020\nS 0.333 0.667 0.530\nS 0.591 0.475 0.520\nS 0.115 0.591 0.020\nS 0.885 0.409 0.520\nS 0.732 0.822 0.262\nS 0.667 0.333 0.030\nS 0.525 0.115 0.520\nS 0.090 0.268 0.262"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbBiO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.27), 221 cm-1(1.0), 422 cm-1(0.59), 513 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4089", "output": "5.77 5.77 6.10\n112 112 91\nRb 0.369 0.631 0.750\nRb 0.631 0.369 0.250\nBi 0.101 0.899 0.250\nBi 0.899 0.101 0.750\nO 0.120 0.251 0.213\nO 0.749 0.880 0.287\nO 0.251 0.120 0.713\nO 0.880 0.749 0.787"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sn4SF6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.68), 171 cm-1(1.0), 221 cm-1(0.36), 291 cm-1(0.6), 342 cm-1(0.69), 362 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35218", "output": "5.98 5.98 5.98\n92 92 92\nSn 0.495 0.993 0.005\nSn 0.005 0.495 0.993\nSn 0.993 0.005 0.495\nSn 0.489 0.489 0.489\nS 0.918 0.918 0.918\nF 0.392 0.131 0.694\nF 0.694 0.392 0.131\nF 0.131 0.694 0.392\nF 0.667 0.811 0.413\nF 0.413 0.667 0.811\nF 0.811 0.413 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VCu3Se4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.95), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3489", "output": "5.60 5.60 5.60\n90 90 90\nV 0.000 0.000 0.000\nCu 0.000 0.500 0.000\nCu 0.000 0.000 0.500\nCu 0.500 0.000 0.000\nSe 0.245 0.245 0.245\nSe 0.755 0.755 0.245\nSe 0.245 0.755 0.755\nSe 0.755 0.245 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2Os.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 241 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2181", "output": "3.07 5.49 6.28\n90 90 90\nAs 0.500 0.329 0.865\nAs 0.500 0.671 0.135\nAs 0.000 0.171 0.365\nAs 0.000 0.829 0.635\nOs 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSn.\nThe space group number is: 216.\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-36403", "output": "4.30 4.30 4.30\n60 60 60\nSi 0.000 0.000 0.000\nSn 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVF3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.12), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43799", "output": "6.04 6.04 6.04\n90 90 90\nLi 0.877 0.877 0.877\nLi 0.123 0.377 0.623\nLi 0.623 0.123 0.377\nLi 0.377 0.623 0.123\nV 0.163 0.163 0.163\nV 0.337 0.837 0.663\nV 0.663 0.337 0.837\nV 0.837 0.663 0.337\nF 0.870 0.991 0.226\nF 0.630 0.009 0.726\nF 0.774 0.370 0.509\nF 0.509 0.774 0.370\nF 0.491 0.274 0.130\nF 0.274 0.130 0.491\nF 0.370 0.509 0.774\nF 0.130 0.491 0.274\nF 0.726 0.630 0.009\nF 0.009 0.726 0.630\nF 0.226 0.870 0.991\nF 0.991 0.226 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCdSi.\nThe space group number is: 216.\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-39514", "output": "4.71 4.71 4.71\n60 60 60\nCa 0.500 0.500 0.500\nCd 0.250 0.250 0.250\nSi 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCu2PO4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.08), 372 cm-1(0.21), 402 cm-1(0.32), 432 cm-1(0.29), 533 cm-1(0.3), 905 cm-1(1.0), 935 cm-1(0.77), 965 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50751", "output": "4.67 5.30 4.37\n66 87 115\nLi 0.252 0.504 0.248\nCu 0.736 0.473 0.764\nCu 0.547 0.094 0.453\nP -0.011 -0.021 0.011\nO 0.924 0.202 0.120\nO 0.278 0.202 0.678\nO 0.680 0.774 0.931\nO 0.094 0.774 0.296"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBC.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.11), 402 cm-1(0.19), 1146 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62798", "output": "2.74 2.74 6.99\n90 90 119\nLi 0.000 0.000 0.000\nLi 0.000 0.000 0.500\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nC 0.333 0.667 0.750\nC 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuBiO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.29), 231 cm-1(1.0), 332 cm-1(0.18), 422 cm-1(0.26), 603 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36829", "output": "6.14 3.63 6.64\n90 116 90\nCu 0.029 0.250 0.669\nCu 0.971 0.750 0.331\nBi 0.425 0.250 0.231\nBi 0.575 0.750 0.769\nO 0.363 0.250 0.805\nO 0.298 0.750 0.412\nO 0.702 0.250 0.588\nO 0.637 0.750 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoH2Cl2O3.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.37), 402 cm-1(0.33), 724 cm-1(1.0), 935 cm-1(0.22), 1578 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33602", "output": "9.11 3.88 6.92\n90 90 90\nMo 0.500 0.697 0.810\nMo 0.000 0.303 0.310\nH 0.587 0.834 0.410\nH 0.413 0.834 0.410\nH 0.913 0.166 0.910\nH 0.087 0.166 0.910\nCl 0.751 0.772 0.750\nCl 0.249 0.772 0.750\nCl 0.749 0.228 0.250\nCl 0.251 0.228 0.250\nO 0.500 0.754 0.480\nO 0.000 0.246 0.980\nO 0.500 0.742 0.053\nO 0.000 0.258 0.553\nO 0.500 0.249 0.781\nO 0.000 0.751 0.281"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSI.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.74), 111 cm-1(0.25), 161 cm-1(1.0), 241 cm-1(0.24), 281 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39189", "output": "4.10 9.42 10.27\n89 89 89\nSb 0.755 0.336 0.136\nSb 0.745 0.664 0.636\nSb 0.255 0.164 0.864\nSb 0.245 0.836 0.364\nS 0.756 0.095 0.026\nS 0.744 0.905 0.526\nS 0.256 0.405 0.974\nS 0.244 0.595 0.474\nI 0.756 0.298 0.667\nI 0.744 0.702 0.167\nI 0.256 0.202 0.333\nI 0.244 0.798 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcS2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.19), 322 cm-1(1.0), 382 cm-1(0.11), 452 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-149", "output": "6.42 6.52 6.73\n63 76 61\nTc 0.511 0.285 0.502\nTc 0.489 0.715 0.498\nTc 0.938 0.309 0.509\nTc 0.062 0.691 0.491\nS 0.321 0.185 0.303\nS 0.679 0.815 0.697\nS 0.857 0.170 0.277\nS 0.143 0.830 0.723\nS 0.361 0.690 0.213\nS 0.639 0.310 0.787\nS 0.824 0.718 0.241\nS 0.176 0.282 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2HfO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.63), 201 cm-1(0.76), 281 cm-1(0.76), 482 cm-1(0.49), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46005", "output": "4.10 7.03 4.10\n73 90 106\nSr 0.647 0.295 0.353\nSr 0.353 0.705 0.647\nHf 0.000 0.000 0.000\nO 0.500 0.000 0.000\nO 0.000 0.000 0.500\nO 0.836 0.672 0.164\nO 0.164 0.328 0.836"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgRhO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0), 593 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36844", "output": "3.10 3.10 12.50\n90 90 120\nAg 0.333 0.667 0.250\nAg 0.667 0.333 0.750\nRh 0.000 0.000 0.000\nRh 0.000 0.000 0.500\nO 0.333 0.667 0.419\nO 0.333 0.667 0.081\nO 0.667 0.333 0.919\nO 0.667 0.333 0.581"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHCO3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.08), 683 cm-1(0.05), 1045 cm-1(0.11), 1367 cm-1(0.45), 1397 cm-1(0.52), 1598 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5278", "output": "3.67 5.63 7.79\n107 101 90\nK 0.295 0.175 0.330\nK 0.705 0.825 0.670\nH 0.458 0.294 0.972\nH 0.542 0.706 0.028\nC 0.138 0.377 0.764\nC 0.862 0.623 0.236\nO 0.106 0.706 0.385\nO 0.894 0.294 0.615\nO 0.272 0.207 0.848\nO 0.728 0.793 0.152\nO 0.266 0.606 0.840\nO 0.734 0.394 0.160"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.78), 392 cm-1(0.78), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28625", "output": "3.26 3.26 34.76\n89 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.656\nW 0.333 0.667 0.472\nW 0.667 0.333 0.280\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 0.051\nS 0.667 0.333 0.139\nS 0.333 0.667 0.612"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgI2.\nThe space group number is: 137.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.19), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5224", "output": "4.44 4.44 12.47\n90 90 90\nHg 0.000 0.000 0.500\nHg 0.500 0.500 0.000\nI 0.500 0.000 0.144\nI 0.500 0.000 0.644\nI 0.000 0.500 0.356\nI 0.000 0.500 0.856"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si2Ni6B.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 261 cm-1(0.28), 352 cm-1(1.0), 402 cm-1(0.67), 533 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15432", "output": "6.12 6.12 2.90\n90 90 120\nSi 0.333 0.667 0.000\nSi 0.667 0.333 0.000\nNi 0.756 0.756 0.000\nNi -0.000 0.244 0.000\nNi 0.390 0.390 0.500\nNi -0.000 0.610 0.500\nNi 0.244 -0.000 0.000\nNi 0.610 -0.000 0.500\nB 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 191 cm-1(0.48), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4840", "output": "3.88 3.88 6.58\n90 90 120\nCa 0.000 0.000 0.000\nCa 0.667 0.333 0.340\nCa 0.333 0.667 0.660\nN 0.667 0.333 0.764\nN 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVOF3.\nThe space group number is: 76.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.27), 191 cm-1(0.13), 281 cm-1(0.83), 342 cm-1(0.84), 382 cm-1(1.0), 432 cm-1(0.68), 513 cm-1(0.46), 563 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46896", "output": "6.00 6.00 8.12\n90 90 90\nLi 0.246 0.254 0.386\nLi 0.254 0.754 0.136\nLi 0.746 0.246 0.636\nLi 0.754 0.746 0.886\nV 0.014 0.264 0.017\nV 0.264 0.986 0.767\nV 0.736 0.014 0.267\nV 0.986 0.736 0.517\nO 0.776 0.969 0.476\nO 0.969 0.224 0.226\nO 0.031 0.776 0.726\nO 0.224 0.031 0.976\nF 0.788 0.463 0.961\nF 0.016 0.221 0.760\nF 0.212 0.537 0.461\nF 0.221 0.491 0.021\nF 0.221 0.984 0.510\nF 0.463 0.212 0.711\nF 0.491 0.779 0.771\nF 0.509 0.221 0.271\nF 0.537 0.788 0.211\nF 0.779 0.016 0.010\nF 0.779 0.509 0.521\nF 0.984 0.779 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTa4O11.\nThe space group number is: 182.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.27), 181 cm-1(0.53), 211 cm-1(0.31), 261 cm-1(0.98), 342 cm-1(0.77), 402 cm-1(1.0), 482 cm-1(0.44), 513 cm-1(0.67), 553 cm-1(0.54), 613 cm-1(0.1), 844 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25966", "output": "6.30 6.30 12.46\n90 90 120\nSr 0.667 0.333 0.250\nSr 0.333 0.667 0.750\nTa 0.357 0.000 0.000\nTa 0.643 0.643 0.000\nTa 0.357 0.357 0.500\nTa -0.000 0.643 0.500\nTa 0.000 0.357 0.000\nTa 0.667 0.333 0.750\nTa 0.333 0.667 0.250\nTa 0.643 -0.000 0.500\nO 0.630 0.568 0.845\nO 0.370 0.938 0.155\nO 0.630 0.062 0.655\nO 0.432 0.062 0.845\nO 0.938 0.568 0.655\nO 0.432 0.370 0.655\nO 0.370 0.432 0.345\nO 0.062 0.630 0.345\nO 0.938 0.370 0.845\nO 0.568 0.938 0.345\nO 0.246 -0.000 0.500\nO 0.754 0.000 0.000\nO 0.246 0.246 0.000\nO 0.754 0.754 0.500\nO 0.568 0.630 0.155\nO 0.000 0.754 0.000\nO 0.333 0.667 0.966\nO 0.667 0.333 0.466\nO 0.667 0.333 0.034\nO 0.333 0.667 0.534\nO -0.000 0.246 0.500\nO 0.062 0.432 0.155"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCaI3.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.22), 50 cm-1(0.13), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36914", "output": "6.09 6.09 6.09\n90 89 90\nRb 0.001 0.002 0.998\nCa 0.514 0.500 0.498\nI 0.515 -0.000 0.498\nI 0.014 0.499 0.498\nI 0.515 0.499 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2FeBO4.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.14), 422 cm-1(0.21), 462 cm-1(0.19), 523 cm-1(0.18), 553 cm-1(0.21), 633 cm-1(0.14), 683 cm-1(0.14), 814 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46189", "output": "5.00 5.00 6.07\n90 90 92\nLi 0.307 0.693 0.500\nLi 0.175 0.175 0.750\nLi 0.825 0.825 0.250\nLi 0.693 0.307 0.000\nFe 0.318 0.682 0.000\nFe 0.682 0.318 0.500\nB 0.180 0.180 0.250\nB 0.820 0.820 0.750\nO 0.218 0.884 0.244\nO 0.116 0.782 0.756\nO 0.295 0.304 0.047\nO 0.696 0.705 0.953\nO 0.705 0.696 0.547\nO 0.304 0.295 0.453\nO 0.884 0.218 0.256\nO 0.782 0.116 0.744"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrNd2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.28), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13351", "output": "7.51 7.51 7.51\n109 109 109\nSr 0.125 0.750 0.875\nSr 0.375 0.250 0.625\nNd 0.250 0.627 0.377\nNd 0.623 0.373 0.250\nNd 0.750 0.873 0.123\nNd 0.877 0.127 0.750\nS 0.991 0.847 0.492\nS 0.509 0.001 0.857\nS 0.143 0.153 0.144\nS 0.357 0.501 0.009\nS 0.644 0.653 0.643\nS 0.508 0.999 0.356\nS 0.856 0.499 0.008\nS 0.992 0.347 0.491"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInTe2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.23), 90 cm-1(1.0), 131 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3504", "output": "6.92 6.92 6.92\n105 105 116\nNa 0.250 0.250 0.000\nNa 0.750 0.750 0.000\nIn 0.750 0.250 0.500\nIn 0.250 0.750 0.500\nTe 0.687 0.187 0.874\nTe 0.187 0.313 0.500\nTe 0.813 0.687 0.500\nTe 0.313 0.813 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 131 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29638", "output": "4.29 4.29 41.24\n90 90 120\nCd 0.000 0.000 0.542\nCd 0.667 0.333 0.042\nCd 0.000 0.000 0.709\nCd 0.667 0.333 0.375\nCd 0.000 0.000 0.209\nCd 0.000 0.000 0.875\nI 0.333 0.667 0.584\nI 0.667 0.333 0.500\nI 0.667 0.333 0.833\nI 0.000 0.000 1.000\nI 0.000 0.000 0.333\nI 0.667 0.333 0.667\nI 0.333 0.667 0.751\nI 0.333 0.667 0.251\nI 0.333 0.667 0.417\nI 0.333 0.667 0.084\nI 0.333 0.667 0.917\nI 0.667 0.333 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgTe.\nThe space group number is: 216.\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-15033", "output": "4.68 4.68 4.68\n60 60 60\nHg 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2SnO4.\nThe space group number is: 55.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.49), 352 cm-1(1.0), 482 cm-1(0.18), 523 cm-1(0.6), 553 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30201", "output": "5.19 9.92 3.10\n90 90 90\nMg 0.021 0.288 0.500\nMg 0.479 0.788 0.500\nMg 0.521 0.212 0.500\nMg 0.979 0.712 0.500\nSn 0.000 0.000 0.000\nSn 0.500 0.500 0.000\nO 0.220 0.824 0.000\nO 0.211 0.089 0.500\nO 0.289 0.589 0.500\nO 0.280 0.324 0.000\nO 0.720 0.676 0.000\nO 0.711 0.411 0.500\nO 0.789 0.911 0.500\nO 0.780 0.176 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4FeO3F.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.4), 402 cm-1(1.0), 472 cm-1(0.72), 523 cm-1(0.44), 573 cm-1(0.68), 623 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44330", "output": "5.35 5.35 6.35\n90 90 95\nLi 0.168 0.842 0.498\nLi 0.158 0.832 0.998\nLi 0.580 0.885 0.238\nLi 0.115 0.420 0.738\nLi 0.420 0.115 0.738\nLi 0.885 0.580 0.238\nLi 0.832 0.158 0.998\nLi 0.842 0.168 0.498\nFe 0.645 0.645 0.777\nFe 0.355 0.355 0.277\nO 0.262 0.678 0.250\nO 0.322 0.738 0.750\nO 0.799 0.799 0.012\nO 0.201 0.201 0.512\nO 0.738 0.322 0.750\nO 0.678 0.262 0.250\nF 0.204 0.204 0.989\nF 0.796 0.796 0.489"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe space group number is: 164.\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-578", "output": "3.39 3.39 5.94\n90 90 120\nNb 0.000 0.000 0.000\nS 0.333 0.667 0.261\nS 0.667 0.333 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFePO4.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.12), 312 cm-1(0.3), 362 cm-1(0.14), 503 cm-1(0.31), 935 cm-1(1.0), 975 cm-1(0.64), 1005 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47499", "output": "5.21 5.21 12.97\n90 90 120\nLi 0.000 0.000 0.167\nLi 0.000 0.000 0.500\nLi 0.000 0.000 0.833\nFe 0.000 0.500 0.667\nFe 0.500 0.500 0.333\nFe 0.500 0.000 0.000\nP 0.000 0.500 0.167\nP 0.500 0.500 0.833\nP 0.500 0.000 0.500\nO 0.781 0.598 0.767\nO 0.817 0.598 0.233\nO 0.402 0.219 0.900\nO 0.402 0.183 0.433\nO 0.598 0.817 0.433\nO 0.219 0.817 0.567\nO 0.219 0.402 0.767\nO 0.183 0.402 0.233\nO 0.817 0.219 0.100\nO 0.183 0.781 0.100\nO 0.598 0.781 0.900\nO 0.781 0.183 0.567"}, {"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(0.05), 342 cm-1(0.27), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26759", "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: HoHO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 462 cm-1(0.16), 1206 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50255", "output": "3.49 3.49 9.21\n90 90 120\nHo 0.000 0.000 0.000\nHo 0.000 0.000 0.500\nH 0.667 0.333 0.750\nH 0.333 0.667 0.250\nO 0.667 0.333 0.883\nO 0.667 0.333 0.617\nO 0.333 0.667 0.117\nO 0.333 0.667 0.383"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 206.\nThe infrared (IR) spectrum shows main peaks at: 794 cm-1(1.0), 975 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8006", "output": "3.88 3.88 3.88\n109 109 109\nC 0.187 0.187 0.187\nC -0.000 0.313 0.500\nC 0.500 0.000 0.313\nC 0.313 0.500 0.000\nC 0.813 0.813 0.813\nC 0.000 0.687 0.500\nC 0.500 0.000 0.687\nC 0.687 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2Se3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28771", "output": "3.39 3.39 36.11\n90 90 119\nTe 0.667 0.333 0.417\nTe 0.667 0.333 0.521\nMo 0.333 0.666 0.096\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.277\nMo 0.667 0.334 0.660\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 0.666 0.231\nSe 0.333 0.667 0.615"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZnF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.27), 181 cm-1(1.0), 412 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2478", "output": "4.09 4.09 4.09\n90 90 90\nK 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 603 cm-1(0.46), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39", "output": "3.13 3.13 5.02\n90 90 120\nAl 0.667 0.333 0.499\nAl 0.333 0.667 0.999\nN 0.667 0.333 0.881\nN 0.333 0.667 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.95), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25379", "output": "4.13 4.88 3.42\n44 90 90\nH 0.569 0.949 0.103\nH 0.931 0.449 0.103\nH 0.069 0.551 0.897\nH 0.431 0.051 0.897"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSiPCO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.3), 442 cm-1(0.63), 583 cm-1(0.66), 683 cm-1(0.09), 774 cm-1(0.17), 995 cm-1(0.7), 1055 cm-1(0.84), 1186 cm-1(0.94), 1246 cm-1(0.38), 1719 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44555", "output": "4.89 5.96 9.28\n90 81 90\nK 0.899 0.703 0.158\nK 0.101 0.203 0.842\nSi 0.274 0.229 0.343\nSi 0.726 0.729 0.657\nP 0.295 0.730 0.441\nP 0.705 0.230 0.559\nC 0.464 0.230 0.103\nC 0.536 0.730 0.897\nO 0.401 0.730 0.782\nO 0.730 0.431 0.660\nO 0.729 0.028 0.659\nO 0.070 0.730 0.574\nO 0.418 0.229 0.508\nO 0.582 0.729 0.492\nO 0.599 0.230 0.218\nO 0.271 0.528 0.341\nO 0.270 0.931 0.340\nO 0.807 0.730 0.844\nO 0.193 0.230 0.156\nO 0.431 0.731 0.027\nO 0.930 0.230 0.426\nO 0.569 0.231 -0.027"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2H6Ru.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.18), 1347 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22689", "output": "5.69 5.69 5.69\n60 60 60\nBa 0.750 0.750 0.750\nBa 0.250 0.250 0.250\nH 0.217 0.783 0.783\nH 0.217 0.217 0.783\nH 0.217 0.783 0.217\nH 0.783 0.217 0.217\nH 0.783 0.783 0.217\nH 0.783 0.217 0.783\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlTeI7.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.18), 161 cm-1(0.13), 312 cm-1(1.0), 332 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5653", "output": "7.77 7.40 14.43\n90 103 90\nAl 0.694 0.999 0.350\nAl 0.694 0.001 0.850\nTe 0.003 0.598 0.493\nTe 0.003 0.402 0.993\nI 0.470 0.822 0.225\nI 0.470 0.178 0.725\nI 0.652 0.340 0.328\nI 0.652 0.660 0.828\nI 0.666 0.883 0.514\nI 0.666 0.117 0.014\nI 0.009 0.068 0.828\nI 0.951 0.635 0.134\nI 0.217 0.845 0.612\nI 0.217 0.155 0.112\nI 0.276 0.423 0.433\nI 0.951 0.365 0.634\nI 0.276 0.577 0.933\nI 0.009 0.932 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2WS4.\nThe space group number is: 111.\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-12178", "output": "5.95 5.95 5.21\n90 90 90\nLi 0.000 0.500 0.000\nLi 0.500 0.000 0.000\nW 0.000 0.000 0.000\nS 0.218 0.218 0.238\nS 0.218 0.782 0.762\nS 0.782 0.218 0.762\nS 0.782 0.782 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeS.\nThe space group number is: 63.\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-207", "output": "3.90 3.90 5.83\n109 90 90\nGe 0.250 0.136 0.272\nGe 0.750 0.864 0.728\nS 0.250 0.354 0.707\nS 0.750 0.646 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 271 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1837", "output": "6.86 6.86 6.86\n34 34 34\nLi 0.500 0.500 0.500\nY 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: SnC.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36408", "output": "3.60 3.60 3.60\n60 60 60\nSn 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: HgS.\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-20088", "output": "4.22 4.22 4.22\n60 60 60\nHg 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: LiFeF3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.46), 211 cm-1(0.41), 312 cm-1(1.0), 412 cm-1(0.64), 442 cm-1(0.25), 472 cm-1(0.56), 523 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43832", "output": "2.97 6.50 6.32\n71 71 81\nLi 0.316 0.999 0.934\nLi 0.419 0.498 0.532\nFe 0.024 0.500 0.011\nFe 0.041 0.004 0.484\nF 0.339 0.523 0.241\nF 0.600 0.803 0.433\nF 0.910 0.840 0.873\nF 0.122 0.165 0.138\nF 0.740 0.469 0.770\nF 0.447 0.175 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2SeS3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.93), 362 cm-1(1.0), 442 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28801", "output": "3.22 3.22 25.31\n90 90 119\nMo 0.334 0.667 0.005\nMo 0.333 0.666 0.496\nMo 0.667 0.335 0.251\nMo 0.666 0.332 0.751\nSe 0.333 0.666 0.818\nSe 0.333 0.666 0.683\nS 0.334 0.668 0.312\nS 0.667 0.334 -0.056\nS 0.666 0.332 0.435\nS 0.667 0.334 0.067\nS 0.666 0.333 0.558\nS 0.334 0.668 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlHO2.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 402 cm-1(0.87), 432 cm-1(1.0), 513 cm-1(0.87), 613 cm-1(0.28), 724 cm-1(0.15), 1186 cm-1(0.29), 1357 cm-1(0.36), 1407 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34788", "output": "2.86 4.25 4.75\n90 90 90\nAl 0.500 0.274 0.492\nAl 0.000 0.726 0.992\nH 0.500 0.200 0.977\nH 0.000 0.800 0.477\nO 0.000 0.503 0.649\nO 0.500 0.497 0.149\nO 0.000 -0.002 0.348\nO 0.500 0.002 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaY3SiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.52), 191 cm-1(0.47), 251 cm-1(1.0), 291 cm-1(0.27), 472 cm-1(0.71), 523 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27504", "output": "9.93 9.93 5.73\n90 90 120\nNa 0.000 0.000 0.965\nNa 0.000 0.000 0.465\nY 0.362 0.231 0.246\nY 0.231 0.869 0.746\nY 0.869 0.638 0.246\nY 0.769 0.131 0.246\nY 0.131 0.362 0.746\nY 0.638 0.769 0.746\nSi 0.333 0.667 0.331\nSi 0.667 0.333 0.831\nS 0.478 0.893 0.483\nS 0.893 0.415 0.983\nS 0.585 0.478 0.983\nS 0.522 0.107 0.983\nS 0.333 0.667 0.962\nS 0.667 0.333 0.462\nS 0.835 0.097 0.713\nS 0.107 0.585 0.483\nS 0.738 0.835 0.213\nS 0.097 0.262 0.213\nS 0.415 0.522 0.483\nS 0.262 0.165 0.713\nS 0.903 0.738 0.713\nS 0.165 0.903 0.213"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P.\nThe space group number is: 53.\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-25063", "output": "3.32 30.17 4.58\n90 90 90\nP 0.000 0.113 0.587\nP 0.000 0.183 0.413\nP 0.500 0.183 0.087\nP 0.500 0.113 0.913"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 1156 cm-1(0.07), 1518 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22530", "output": "5.05 5.05 5.05\n39 39 39\nNa 0.000 0.000 0.000\nH 0.500 0.500 0.500\nF 0.582 0.582 0.582\nF 0.418 0.418 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29637", "output": "4.29 4.29 41.28\n90 90 120\nCd 0.667 0.333 0.042\nCd 0.667 0.333 0.375\nCd 0.000 0.000 0.708\nCd 0.667 0.333 0.542\nCd 0.000 0.000 0.208\nCd 0.000 0.000 0.875\nI 0.333 0.667 0.250\nI 0.667 0.333 0.833\nI 0.000 0.000 -0.000\nI 0.000 0.000 0.333\nI 0.333 0.667 0.917\nI 0.667 0.333 0.666\nI 0.333 0.667 0.584\nI 0.000 0.000 0.500\nI 0.333 0.667 0.417\nI 0.333 0.667 0.084\nI 0.333 0.667 0.750\nI 0.667 0.333 0.166"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdCl2.\nThe space group number is: 166.\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-1933", "output": "6.23 6.23 6.23\n36 36 36\nCd 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: AgI.\nThe space group number is: 216.\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-52585", "output": "4.64 4.64 4.64\n120 120 89\nAg 0.750 0.250 0.500\nI 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnIn2Te4.\nThe space group number is: 121.\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-53555", "output": "6.27 6.27 7.64\n114 114 90\nMn 1.000 1.000 -0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nTe 0.161 0.625 0.786\nTe 0.375 0.375 0.214\nTe 0.625 0.161 0.786\nTe 0.839 0.839 0.214"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4OF6.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.65), 151 cm-1(0.98), 181 cm-1(0.49), 261 cm-1(0.43), 302 cm-1(1.0), 362 cm-1(0.24), 503 cm-1(0.38), 563 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46672", "output": "7.35 7.35 5.54\n90 90 120\nMn 0.367 0.184 0.501\nMn 0.816 0.184 0.501\nMn 0.667 0.333 0.983\nMn 0.816 0.633 0.501\nMn 0.184 0.367 0.001\nMn 0.184 0.816 0.001\nMn 0.333 0.667 0.483\nMn 0.633 0.816 0.001\nO 0.667 0.333 0.630\nO 0.333 0.667 0.130\nF 0.129 0.871 0.393\nF 0.459 0.541 0.727\nF 0.083 0.541 0.727\nF 0.871 0.742 0.893\nF 0.129 0.258 0.393\nF 0.258 0.129 0.893\nF 0.541 0.459 0.227\nF 0.871 0.129 0.893\nF 0.541 0.083 0.227\nF 0.459 0.917 0.727\nF 0.917 0.459 0.227\nF 0.742 0.871 0.393"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mn4Bi3NO15.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.07), 151 cm-1(0.08), 452 cm-1(1.0), 492 cm-1(0.72), 613 cm-1(0.19), 1327 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57313", "output": "5.01 5.01 13.17\n90 90 120\nMn 0.667 0.333 0.219\nMn 0.333 0.667 0.219\nMn 0.333 0.667 0.847\nMn 0.667 0.333 0.846\nBi 0.000 0.000 0.033\nBi 0.000 0.000 0.389\nBi 0.000 0.000 0.676\nN 0.333 0.667 0.533\nO 1.000 0.376 0.142\nO 0.633 0.634 0.763\nO 0.366 0.367 0.302\nO 0.366 0.999 0.763\nO 0.480 0.521 0.533\nO 0.633 0.999 0.302\nO 0.376 0.000 0.142\nO 0.624 0.000 0.923\nO 1.000 0.624 0.923\nO 0.624 0.624 0.142\nO 0.001 0.634 0.302\nO 0.041 0.520 0.533\nO 0.376 0.376 0.923\nO 0.001 0.367 0.763\nO 0.479 0.959 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 131 cm-1(0.8), 342 cm-1(0.27), 412 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36672", "output": "3.88 3.88 6.01\n90 90 120\nBi 0.333 0.667 0.757\nBi 0.667 0.333 0.243\nO 0.333 0.667 0.368\nO 0.667 0.333 0.632\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbPbAu.\nThe space group number is: 216.\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-18621", "output": "4.83 4.83 4.83\n60 60 59\nTb 0.500 0.500 0.500\nPb 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: Na2S.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 271 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4588", "output": "4.64 4.64 6.49\n90 90 120\nNa 0.667 0.333 0.250\nNa 0.333 0.667 0.750\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nS 0.667 0.333 0.750\nS 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeSe.\nThe space group number is: 216.\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-40775", "output": "3.97 3.97 3.97\n59 60 59\nTi 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrS3.\nThe space group number is: 41.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.1), 131 cm-1(0.62), 201 cm-1(1.0), 251 cm-1(0.3), 442 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7723", "output": "5.40 5.40 6.88\n90 90 97\nSr 0.001 0.001 0.000\nSr 0.501 0.501 0.500\nS 0.537 0.537 0.000\nS 0.037 0.037 0.500\nS 0.191 0.527 0.859\nS 0.527 0.191 0.141\nS 0.691 0.027 0.641\nS 0.027 0.691 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.2), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2448", "output": "6.03 6.03 7.02\n115 115 90\nGa 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nSe 0.847 0.875 0.250\nSe 0.625 0.153 0.750\nSe 0.403 0.375 0.250\nSe 0.125 0.597 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(1.0), 422 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-72", "output": "3.19 3.19 12.54\n90 90 119\nW 0.667 0.333 0.750\nW 0.333 0.667 0.250\nS 0.667 0.333 0.124\nS 0.333 0.667 0.624\nS 0.667 0.333 0.376\nS 0.333 0.667 0.876"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2O.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.06), 653 cm-1(0.61), 734 cm-1(1.0), 1548 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52134", "output": "3.40 3.40 3.22\n90 90 90\nH 0.335 0.335 0.325\nH 0.665 0.665 0.325\nH 0.835 0.165 0.825\nH 0.165 0.835 0.825\nO 0.000 0.000 0.010\nO 0.500 0.500 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSe.\nThe space group number is: 129.\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-329", "output": "4.17 4.17 5.43\n90 90 90\nTi 0.000 0.000 0.000\nTi 0.500 0.500 0.000\nSe 0.000 0.500 0.266\nSe 0.500 0.000 0.734"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCl2O8.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.12), 211 cm-1(0.73), 412 cm-1(0.15), 583 cm-1(0.53), 854 cm-1(1.0), 1136 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-60671", "output": "7.59 7.59 7.59\n36 36 36\nCo 0.000 0.000 0.000\nCl 0.749 0.749 0.749\nCl 0.251 0.251 0.251\nO 0.816 0.816 0.816\nO 0.184 0.184 0.184\nO 0.005 0.430 0.738\nO 0.262 -0.005 0.570\nO 0.570 0.262 -0.005\nO -0.005 0.570 0.262\nO 0.738 0.005 0.430\nO 0.430 0.738 0.005"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.53), 412 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-104", "output": "3.81 3.81 5.52\n110 110 89\nTi 0.875 0.625 0.250\nTi 0.125 0.375 0.750\nO 0.333 0.583 0.166\nO 0.083 0.833 0.666\nO 0.917 0.167 0.334\nO 0.667 0.417 0.834"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbN.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.14), 452 cm-1(1.0), 583 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30632", "output": "3.31 4.00 5.88\n89 106 90\nSb 0.264 0.785 0.033\nSb 0.981 0.285 0.469\nN 0.438 0.978 0.384\nN 0.806 0.478 0.118"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSe2.\nThe space group number is: 164.\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-28407", "output": "3.33 3.33 20.79\n90 90 120\nW 0.667 0.333 0.459\nW 0.333 0.667 0.142\nSe 0.333 0.667 0.540\nSe 0.667 0.333 0.223\nSe 0.333 0.667 0.379\nSe 0.667 0.333 0.061"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VAg3O4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.08), 724 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7900", "output": "5.00 5.00 6.06\n114 114 90\nV 0.000 0.000 0.000\nAg 0.250 0.750 0.500\nAg 0.500 0.500 -0.000\nAg 0.750 0.250 0.500\nO 0.100 0.696 0.796\nO 0.900 0.900 0.204\nO 0.304 0.304 0.204\nO 0.696 0.100 0.796"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.09), 332 cm-1(1.0), 452 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30478", "output": "4.12 4.12 7.38\n90 90 90\nPr 0.250 0.250 0.162\nPr 0.750 0.750 0.838\nBr 0.250 0.250 0.635\nBr 0.750 0.750 0.365\nO 0.750 0.250 0.000\nO 0.250 0.750 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTaGe3O9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.19), 251 cm-1(0.09), 302 cm-1(0.17), 402 cm-1(0.08), 523 cm-1(0.2), 683 cm-1(1.0), 734 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27155", "output": "7.03 7.03 10.32\n90 90 119\nK 0.667 0.333 0.000\nK 0.667 0.333 0.500\nTa 0.333 0.667 0.000\nTa 0.333 0.667 0.500\nGe 0.071 0.291 0.250\nGe 0.709 0.779 0.250\nGe 0.221 0.929 0.250\nGe 0.221 0.291 0.750\nGe 0.071 0.779 0.750\nGe 0.709 0.929 0.750\nO 0.559 0.907 0.891\nO 0.093 0.441 0.391\nO 0.348 0.907 0.391\nO 0.093 0.441 0.109\nO 0.348 0.907 0.109\nO 0.559 0.652 0.109\nO 0.348 0.441 0.891\nO 0.559 0.907 0.609\nO 0.796 0.065 0.250\nO 0.093 0.652 0.891\nO 0.269 0.204 0.250\nO 0.935 0.731 0.250\nO 0.093 0.652 0.609\nO 0.796 0.731 0.750\nO 0.935 0.204 0.750\nO 0.269 0.065 0.750\nO 0.348 0.441 0.609\nO 0.559 0.652 0.391"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnNbO4.\nThe space group number is: 95.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.13), 241 cm-1(1.0), 291 cm-1(0.24), 332 cm-1(0.53), 362 cm-1(0.3), 422 cm-1(0.18), 593 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40732", "output": "5.92 5.92 8.49\n90 90 90\nLi 0.000 0.245 0.000\nLi 0.000 0.755 0.500\nLi 0.245 0.000 0.250\nLi 0.755 0.000 0.750\nMn 0.255 0.500 0.250\nMn 0.500 0.255 0.000\nMn 0.500 0.745 0.500\nMn 0.745 0.500 0.750\nNb 0.751 0.751 0.125\nNb 0.751 0.249 0.375\nNb 0.249 0.751 0.875\nNb 0.249 0.249 0.625\nO 0.735 0.978 0.495\nO 0.735 0.022 0.005\nO 0.737 0.496 0.983\nO 0.737 0.504 0.517\nO 0.504 0.737 0.733\nO 0.504 0.263 0.767\nO 0.496 0.737 0.267\nO 0.022 0.735 0.245\nO 0.263 0.504 0.483\nO 0.263 0.496 0.017\nO 0.265 0.978 0.505\nO 0.265 0.022 -0.005\nO 0.978 0.265 0.745\nO 0.022 0.265 0.255\nO 0.496 0.263 0.233\nO 0.978 0.735 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2BeSb2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.45), 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-70152", "output": "7.87 7.87 7.87\n132 132 69\nSr 0.750 0.250 0.500\nSr 0.250 0.750 0.500\nBe 0.000 0.000 0.000\nSb 0.824 0.824 -0.000\nSb 0.176 0.176 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMnC2O6.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.13), 432 cm-1(0.43), 523 cm-1(0.18), 724 cm-1(0.15), 774 cm-1(0.09), 1286 cm-1(0.42), 1508 cm-1(0.89), 1548 cm-1(0.51), 1578 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48204", "output": "5.36 6.57 7.91\n84 77 65\nLi 0.518 -0.055 0.683\nLi 0.214 0.553 0.183\nMn 0.613 0.515 0.500\nMn 0.880 0.982 0.000\nC 0.351 0.595 0.790\nC 0.918 0.108 0.701\nC 0.697 0.902 0.290\nC 0.778 0.390 0.201\nO 0.923 0.456 0.276\nO 0.527 0.427 0.299\nO 0.956 0.884 0.241\nO 0.591 0.863 0.441\nO 0.905 0.197 0.555\nO 0.704 0.070 0.800\nO 0.591 0.613 0.741\nO 0.274 0.538 0.661\nO 0.563 0.960 0.161\nO 0.205 0.634 0.941\nO 0.130 0.041 0.776\nO 0.854 0.300 0.055"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3SbSe4.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.2), 151 cm-1(1.0), 231 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10271", "output": "7.98 7.98 7.98\n91 91 91\nK 0.465 0.520 -0.000\nK -0.000 0.465 0.520\nK 0.520 -0.000 0.465\nK 0.020 0.965 0.500\nK 0.500 0.020 0.965\nK 0.965 0.500 0.020\nSb 0.001 0.001 0.001\nSb 0.501 0.501 0.501\nSe 0.200 0.821 0.168\nSe 0.313 0.313 0.313\nSe 0.321 0.700 0.668\nSe 0.168 0.200 0.821\nSe 0.821 0.168 0.200\nSe 0.700 0.668 0.321\nSe 0.668 0.321 0.700\nSe 0.813 0.813 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAs2O6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.12), 332 cm-1(0.55), 503 cm-1(1.0), 633 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61629", "output": "4.92 4.92 5.09\n90 90 120\nCa 0.000 0.000 0.000\nAs 0.333 0.667 0.500\nAs 0.667 0.333 0.500\nO 0.377 0.000 0.294\nO -0.000 0.377 0.294\nO 0.623 0.623 0.294\nO -0.000 0.623 0.706\nO 0.623 0.000 0.706\nO 0.377 0.377 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2SeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.15), 402 cm-1(1.0), 482 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49819", "output": "3.77 6.51 3.77\n73 90 106\nTm 0.657 0.313 0.343\nTm 0.343 0.687 0.657\nSe 0.000 0.000 0.000\nO 0.250 0.500 0.250\nO 0.750 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO2.\nThe space group number is: 205.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22523", "output": "5.52 5.52 5.52\n90 90 90\nC 0.000 0.000 0.000\nC 0.500 0.000 0.500\nC 0.500 0.500 0.000\nC 0.000 0.500 0.500\nO 0.123 0.123 0.123\nO 0.377 0.877 0.623\nO 0.623 0.377 0.877\nO 0.877 0.623 0.377\nO 0.877 0.877 0.877\nO 0.623 0.123 0.377\nO 0.377 0.623 0.123\nO 0.123 0.377 0.623"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.18), 392 cm-1(0.36), 462 cm-1(0.53), 784 cm-1(1.0), 824 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11815", "output": "4.96 5.44 6.31\n90 90 90\nLi 0.009 0.667 0.248\nLi 0.509 0.333 0.252\nLi 0.509 0.333 0.748\nLi 0.009 0.667 0.752\nLi 0.010 0.168 0.500\nLi 0.510 0.832 0.000\nV 0.001 0.170 0.000\nV 0.501 0.830 0.500\nO 0.112 0.321 0.227\nO 0.652 0.172 0.000\nO 0.112 0.321 0.773\nO 0.612 0.679 0.273\nO 0.612 0.679 0.727\nO 0.610 0.134 0.500\nO 0.110 0.866 0.000\nO 0.152 0.828 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.4), 281 cm-1(1.0), 362 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28707", "output": "3.26 3.26 34.73\n89 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.280\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.472\nSe 0.333 0.667 0.329\nSe 0.667 0.333 0.422\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 0.051\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: LuTe3.\nThe space group number is: 63.\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-28445", "output": "3.99 4.58 13.92\n90 98 90\nLu 0.950 0.250 0.900\nLu 0.050 0.750 0.100\nTe 0.837 0.250 0.674\nTe 0.163 0.750 0.326\nTe 0.687 0.250 0.374\nTe 0.313 0.750 0.626\nTe 0.552 0.250 0.105\nTe 0.448 0.750 0.895"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2CuSb.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 121 cm-1(0.44), 211 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7651", "output": "6.24 6.55 6.55\n105 90 90\nK 0.250 0.013 0.675\nK 0.750 0.987 0.325\nK 0.750 0.325 0.987\nK 0.250 0.675 0.013\nCu 0.500 0.500 0.500\nCu 0.000 0.500 0.500\nSb 0.250 0.247 0.247\nSb 0.750 0.753 0.753"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaAgTeF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.61), 201 cm-1(1.0), 241 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3348", "output": "4.58 4.58 9.61\n90 90 90\nBa 0.500 0.000 0.148\nBa 0.000 0.500 0.852\nAg 0.500 0.500 0.500\nAg 0.000 0.000 0.500\nTe 0.000 0.500 0.313\nTe 0.500 0.000 0.687\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: BrCl.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.77), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81992", "output": "3.95 3.95 7.82\n90 90 110\nBr 0.001 0.001 0.375\nBr 0.999 0.999 0.875\nCl 0.681 0.681 0.625\nCl 0.319 0.319 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2S3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.1), 291 cm-1(1.0), 382 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9159", "output": "6.44 6.46 7.09\n116 90 119\nGa 0.135 0.405 0.620\nGa 0.270 0.405 0.120\nGa 0.446 0.088 0.628\nGa 0.641 0.088 0.128\nS 0.436 0.681 0.505\nS 0.244 0.681 0.005\nS 0.760 0.355 0.512\nS 0.595 0.355 0.012\nS 0.911 -0.007 0.985\nS 0.082 -0.007 0.485"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.27), 332 cm-1(0.26), 392 cm-1(0.24), 422 cm-1(0.33), 452 cm-1(0.32), 593 cm-1(0.5), 965 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34235", "output": "4.72 4.60 4.73\n119 114 90\nLi 0.100 0.233 0.746\nLi 0.461 0.753 0.691\nLi 0.900 0.488 0.254\nLi 0.539 0.063 0.309\nC -0.000 0.774 -0.000\nO 0.104 0.846 0.797\nO 0.261 0.705 0.233\nO 0.739 0.472 0.767\nO 0.896 0.049 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 271 cm-1(0.93), 372 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25647", "output": "3.78 3.78 6.69\n90 90 90\nYb 0.500 0.000 0.807\nYb 0.000 0.500 0.193\nCl 0.500 0.000 0.355\nCl 0.000 0.500 0.645\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: Si3N4.\nThe space group number is: 159.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(0.1), 814 cm-1(1.0), 854 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18997", "output": "7.82 7.82 5.67\n90 90 120\nSi 0.512 0.430 0.660\nSi 0.833 0.747 0.953\nSi 0.253 0.086 0.953\nSi 0.747 0.833 0.453\nSi 0.086 0.253 0.453\nSi 0.167 0.914 0.453\nSi 0.914 0.167 0.953\nSi 0.082 0.570 0.160\nSi 0.430 0.512 0.160\nSi 0.918 0.488 0.660\nSi 0.570 0.082 0.660\nSi 0.488 0.918 0.160\nN 0.685 0.682 0.699\nN 0.333 0.667 0.105\nN 0.667 0.333 0.605\nN 0.682 0.685 0.199\nN 0.315 0.996 0.199\nN 0.004 0.318 0.199\nN 0.996 0.315 0.699\nN 0.046 0.656 0.433\nN 0.390 0.344 0.933\nN 0.656 0.046 0.933\nN 0.954 0.610 0.933\nN 0.344 0.390 0.433\nN 0.000 0.000 0.454\nN 0.610 0.954 0.433\nN 0.318 0.004 0.699\nN 0.000 0.000 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbOF.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.31), 251 cm-1(1.0), 352 cm-1(0.45), 412 cm-1(0.11), 492 cm-1(0.65), 623 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30207", "output": "12.64 3.57 3.99\n90 90 90\nSb 0.151 0.250 0.202\nSb 0.349 0.750 0.702\nSb 0.651 0.250 0.298\nSb 0.849 0.750 0.798\nO 0.252 0.750 0.292\nO 0.248 0.250 0.792\nO 0.752 0.750 0.208\nO 0.748 0.250 0.708\nF 0.086 0.750 0.881\nF 0.414 0.250 0.381\nF 0.586 0.750 0.619\nF 0.914 0.250 0.119"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4MnSi2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.19), 432 cm-1(0.6), 472 cm-1(0.94), 523 cm-1(0.36), 653 cm-1(0.2), 764 cm-1(1.0), 844 cm-1(0.84), 915 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47515", "output": "4.51 5.25 6.85\n79 90 64\nLi 0.166 0.701 0.438\nLi 0.718 0.576 0.149\nLi 0.294 0.424 0.851\nLi 0.867 0.299 0.562\nMn 0.999 0.000 -0.000\nSi 0.568 0.847 0.709\nSi 0.415 0.153 0.291\nO 0.343 0.892 0.231\nO 0.864 0.724 0.890\nO 0.497 0.588 0.655\nO 0.085 0.412 0.345\nO 0.588 0.276 0.110\nO 0.235 0.108 0.769\nO 0.689 -0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2O.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0), 492 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-311", "output": "2.97 2.97 4.82\n90 90 120\nTi 0.333 0.667 0.732\nTi 0.667 0.333 0.268\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CaHfF8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.16), 181 cm-1(0.24), 241 cm-1(0.41), 291 cm-1(0.34), 342 cm-1(0.66), 362 cm-1(0.58), 402 cm-1(0.23), 452 cm-1(1.0), 492 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22748", "output": "5.11 5.11 6.39\n113 113 90\nLi 0.250 0.750 0.500\nLi 0.500 0.500 1.000\nCa 0.000 0.000 0.000\nHf 0.750 0.250 0.500\nF 0.995 0.395 0.360\nF 0.735 0.876 0.178\nF 0.035 0.005 0.640\nF 0.605 0.635 0.640\nF 0.365 0.965 0.360\nF 0.698 0.265 0.822\nF 0.443 0.302 0.178\nF 0.124 0.557 0.822"}, {"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: 392 cm-1(0.25), 422 cm-1(0.24), 452 cm-1(0.3), 693 cm-1(0.16), 784 cm-1(0.42), 864 cm-1(0.44), 965 cm-1(0.88), 995 cm-1(0.59), 1025 cm-1(0.59), 1065 cm-1(1.0), 1166 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34650", "output": "5.18 5.53 6.46\n108 91 97\nSi 0.685 0.770 0.749\nSi 0.947 0.302 0.798\nSi 0.842 0.901 0.352\nSi 0.313 0.736 0.045\nO 0.953 0.183 0.530\nO 0.830 0.063 0.880\nO 0.759 0.704 0.493\nO 0.572 0.872 0.208\nO 0.075 0.845 0.189\nO 0.222 0.421 0.950\nO 0.378 0.792 0.812\nO 0.772 0.539 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGaSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.06), 332 cm-1(0.18), 854 cm-1(1.0), 1055 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37390", "output": "4.19 4.19 4.99\n90 90 120\nSr 0.000 0.000 0.997\nGa 0.333 0.667 0.550\nSi 0.667 0.333 0.443\nH 0.333 0.667 0.907"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.57), 322 cm-1(0.17), 402 cm-1(0.21), 513 cm-1(0.91), 724 cm-1(1.0), 935 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30119", "output": "3.71 3.92 7.22\n103 90 90\nMo 0.250 0.337 0.292\nMo 0.750 0.663 0.708\nO 0.250 0.906 0.324\nO 0.750 0.094 0.676\nO 0.750 0.444 0.368\nO 0.250 0.556 0.632\nO 0.250 0.275 0.054\nO 0.750 0.725 0.946"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6MoW2.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 231 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28574", "output": "3.57 3.57 30.32\n90 90 120\nTe 0.333 0.666 0.407\nTe 0.667 0.334 0.052\nTe 0.667 0.334 0.522\nTe 0.667 0.334 0.172\nTe 0.667 0.334 0.642\nTe 0.333 0.666 0.287\nMo 0.666 0.333 0.347\nW 0.333 0.667 0.112\nW 0.333 0.667 0.582"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na6MgO4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.18), 211 cm-1(0.8), 261 cm-1(1.0), 332 cm-1(0.19), 513 cm-1(0.89), 533 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50830", "output": "7.60 7.60 5.87\n90 90 120\nNa 0.140 0.860 0.612\nNa 0.860 0.140 0.112\nNa 0.280 0.140 0.112\nNa 0.925 0.463 0.789\nNa 0.537 0.463 0.789\nNa 0.140 0.280 0.612\nNa 0.537 0.075 0.789\nNa 0.463 0.537 0.289\nNa 0.075 0.537 0.289\nNa 0.720 0.860 0.612\nNa 0.463 0.925 0.289\nNa 0.860 0.720 0.112\nMg 0.333 0.667 0.891\nMg 0.667 0.333 0.391\nO 0.381 0.190 0.503\nO 0.190 0.810 0.003\nO 0.333 0.667 0.557\nO 0.619 0.810 0.003\nO 0.190 0.381 0.003\nO 0.810 0.619 0.503\nO 0.667 0.333 0.057\nO 0.810 0.190 0.503"}, {"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: 442 cm-1(0.61), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34228", "output": "3.31 3.31 5.07\n90 90 120\nMg 0.333 0.667 0.005\nMg 0.667 0.333 0.505\nO 0.333 0.667 0.399\nO 0.667 0.333 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbBr3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.16), 90 cm-1(0.38), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5344", "output": "4.23 9.96 12.58\n90 90 90\nSb 0.206 0.500 0.981\nSb 0.706 0.000 0.019\nSb 0.794 -0.000 0.519\nSb 0.294 0.500 0.481\nBr 0.538 0.318 0.884\nBr 0.038 0.182 0.116\nBr 0.462 0.818 0.616\nBr 0.962 0.682 0.384\nBr 0.968 0.500 0.655\nBr 0.468 0.000 0.345\nBr 0.032 -0.000 0.845\nBr 0.532 0.500 0.155\nBr 0.962 0.318 0.384\nBr 0.462 0.182 0.616\nBr 0.038 0.818 0.116\nBr 0.538 0.682 0.884"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3PN.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 281 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36471", "output": "5.05 5.05 5.05\n90 90 90\nSr 0.000 0.500 0.500\nSr 0.500 0.000 0.500\nSr 0.500 0.500 0.000\nP 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: Hg2GeSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.26), 80 cm-1(0.34), 131 cm-1(0.86), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2217", "output": "5.79 5.79 7.02\n114 114 90\nHg 0.500 0.500 -0.000\nHg 0.250 0.750 0.500\nGe 0.750 0.250 0.500\nSe 0.072 0.647 0.766\nSe 0.881 0.928 0.234\nSe 0.695 0.119 0.766\nSe 0.353 0.305 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGeH2O4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.19), 241 cm-1(0.23), 291 cm-1(0.15), 573 cm-1(0.1), 754 cm-1(1.0), 1327 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12574", "output": "6.22 6.22 6.22\n107 107 114\nSr 0.500 0.500 0.000\nSr 0.250 0.750 0.500\nGe 0.000 0.000 0.000\nGe 0.750 0.250 0.500\nH 0.698 0.625 0.573\nH 0.375 0.948 0.073\nH 0.875 0.302 0.927\nH 0.052 0.125 0.427\nO 0.016 0.929 0.261\nO 0.071 0.331 0.087\nO 0.245 0.984 0.913\nO 0.669 0.755 0.739\nO 0.081 0.321 0.587\nO 0.734 0.495 0.413\nO 0.679 0.266 0.761\nO 0.505 0.919 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2GeS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 241 cm-1(0.74), 281 cm-1(0.59), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2493", "output": "5.34 5.34 6.56\n113 113 90\nZn 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.500 0.500 -0.000\nS 0.871 0.871 0.255\nS 0.616 0.129 0.745\nS 0.384 0.384 0.255\nS 0.129 0.616 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb3NbO8.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.28), 281 cm-1(0.12), 382 cm-1(0.36), 513 cm-1(1.0), 553 cm-1(0.45), 844 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10572", "output": "6.43 6.43 6.43\n103 112 112\nRb 0.000 0.500 0.500\nRb 0.500 0.750 0.250\nRb 0.500 0.250 0.750\nNb 0.000 0.000 0.000\nO 0.275 0.950 0.950\nO 0.000 0.050 0.325\nO 0.000 0.325 0.050\nO 0.725 0.675 0.675\nO 0.585 0.773 0.773\nO -0.000 0.227 0.813\nO 0.000 0.813 0.227\nO 0.415 0.187 0.187"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeRu.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.24), 211 cm-1(1.0), 281 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35542", "output": "4.91 4.91 4.91\n90 90 90\nGe 0.086 0.086 0.086\nGe 0.414 0.914 0.586\nGe 0.914 0.586 0.414\nGe 0.586 0.414 0.914\nRu 0.376 0.376 0.376\nRu 0.124 0.624 0.876\nRu 0.624 0.876 0.124\nRu 0.876 0.124 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ReF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.22), 201 cm-1(0.08), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2652", "output": "5.87 5.87 4.53\n90 90 120\nK 0.667 0.333 0.289\nK 0.333 0.667 0.711\nRe 0.000 0.000 0.000\nF 0.834 0.166 0.768\nF 0.331 0.166 0.768\nF 0.834 0.669 0.768\nF 0.166 0.834 0.232\nF 0.669 0.834 0.232\nF 0.166 0.331 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.73), 392 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28676", "output": "3.22 3.22 33.08\n89 90 120\nMo 0.333 0.666 0.092\nMo 0.333 0.667 0.468\nMo 0.667 0.334 0.663\nW 0.667 0.333 0.280\nSe 0.333 0.667 0.715\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.327\nS 0.667 0.333 0.045\nS 0.667 0.333 0.421\nS 0.667 0.333 0.139\nS 0.667 0.333 0.515\nS 0.333 0.667 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.8), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1636", "output": "4.22 4.22 4.22\n60 60 60\nLi 0.250 0.250 0.250\nZn 0.750 0.750 0.750\nAs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoF6.\nThe space group number is: 229.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.11), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22607", "output": "5.52 5.52 5.52\n109 109 109\nMo 0.000 0.000 0.000\nF -0.000 0.710 0.710\nF 0.000 0.290 0.290\nF 0.290 0.000 0.290\nF 0.710 -0.000 0.710\nF 0.710 0.710 -0.000\nF 0.290 0.290 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiP2Se6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.43), 111 cm-1(0.29), 141 cm-1(0.2), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29572", "output": "13.89 13.89 13.89\n28 28 28\nAg 0.596 0.596 0.596\nAg 0.404 0.404 0.404\nBi 0.088 0.088 0.088\nBi 0.912 0.912 0.912\nP 0.722 0.722 0.722\nP 0.780 0.780 0.780\nP 0.220 0.220 0.220\nP 0.278 0.278 0.278\nSe 0.498 0.868 0.251\nSe 0.273 0.994 0.621\nSe 0.502 0.132 0.749\nSe 0.621 0.273 0.994\nSe 0.006 0.379 0.727\nSe 0.727 0.006 0.379\nSe 0.379 0.727 0.006\nSe 0.994 0.621 0.273\nSe 0.868 0.251 0.498\nSe 0.749 0.502 0.132\nSe 0.132 0.749 0.502\nSe 0.251 0.498 0.868"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2O5.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.32), 251 cm-1(0.1), 312 cm-1(0.11), 492 cm-1(0.92), 613 cm-1(1.0), 804 cm-1(0.43), 965 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29777", "output": "3.26 5.50 13.32\n90 90 53\nV 0.483 0.017 0.403\nV 0.686 0.813 0.139\nV 0.314 0.187 0.639\nV 0.517 -0.017 0.903\nO 0.868 0.132 0.880\nO 0.132 0.868 0.380\nO 0.371 0.629 0.136\nO 0.629 0.371 0.636\nO 0.881 0.619 0.910\nO 0.119 0.381 0.410\nO 0.429 0.071 0.042\nO 0.571 0.929 0.542\nO 0.474 0.026 0.241\nO 0.526 0.974 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2Be2B2O7.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.29), 201 cm-1(0.15), 533 cm-1(0.09), 623 cm-1(0.62), 714 cm-1(0.94), 925 cm-1(0.48), 1226 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34597", "output": "4.72 4.72 15.50\n90 90 120\nSr 0.000 0.000 0.250\nSr 0.000 0.000 0.500\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.750\nBe 0.333 0.667 0.602\nBe 0.333 0.667 0.398\nBe 0.333 0.667 0.102\nBe 0.333 0.667 0.898\nB 0.667 0.333 0.636\nB 0.667 0.333 0.864\nB 0.667 0.333 0.136\nB 0.667 0.333 0.364\nO 0.392 0.025 0.863\nO 0.975 0.608 0.137\nO 0.392 0.367 0.137\nO 0.333 0.667 0.500\nO 0.633 0.025 0.363\nO 0.633 0.025 0.137\nO 0.975 0.367 0.637\nO 0.392 0.367 0.363\nO 0.975 0.608 0.363\nO 0.633 0.608 0.637\nO 0.392 0.025 0.637\nO 0.975 0.367 0.863\nO 0.633 0.608 0.863\nO 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CdGeO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.12), 412 cm-1(0.58), 452 cm-1(1.0), 653 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10155", "output": "5.18 5.47 6.70\n90 90 90\nLi 0.988 0.329 0.250\nLi 0.488 0.671 0.750\nLi 0.988 0.329 0.750\nLi 0.488 0.671 0.250\nCd 0.490 0.184 0.500\nCd 0.990 0.816 0.000\nGe 0.482 0.186 0.000\nGe 0.982 0.814 0.500\nO 0.561 0.866 0.000\nO 0.137 0.205 0.000\nO 0.061 0.134 0.500\nO 0.637 0.795 0.500\nO 0.113 0.662 0.287\nO 0.613 0.338 0.213\nO 0.613 0.338 0.787\nO 0.113 0.662 0.713"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbCl2F.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.65), 161 cm-1(0.9), 201 cm-1(0.36), 241 cm-1(0.2), 422 cm-1(1.0), 472 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57570", "output": "5.31 5.31 6.85\n73 73 65\nTb 0.235 0.765 0.750\nTb 0.765 0.235 0.250\nCl 0.331 0.287 0.603\nCl 0.669 0.713 0.397\nCl 0.287 0.331 0.103\nCl 0.713 0.669 0.897\nF 0.000 0.000 0.000\nF 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2PtS2.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.39), 221 cm-1(0.37), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10663", "output": "3.59 5.49 10.83\n90 90 109\nNa 0.171 0.341 0.093\nNa 0.829 0.659 0.593\nNa 0.432 0.865 0.876\nNa 0.568 0.135 0.376\nPt 0.864 0.728 0.255\nPt 0.136 0.272 0.755\nS 0.551 0.103 0.635\nS 0.449 0.897 0.135\nS 0.721 0.441 0.875\nS 0.279 0.559 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PAuS4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 553 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5806", "output": "5.79 6.92 7.91\n80 92 81\nP 0.709 0.235 0.242\nP 0.291 0.765 0.758\nAu 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nS 0.319 0.735 0.022\nS 0.681 0.265 -0.022\nS 0.397 0.244 0.358\nS 0.603 0.756 0.642\nS 0.069 0.035 0.703\nS 0.931 0.965 0.297\nS 0.170 0.531 0.670\nS 0.830 0.469 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaFeO4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.51), 181 cm-1(0.16), 271 cm-1(0.86), 422 cm-1(1.0), 442 cm-1(0.85), 513 cm-1(0.51), 563 cm-1(0.58), 643 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47467", "output": "5.48 5.48 5.48\n73 106 64\nTa 0.266 0.234 0.500\nTa 0.016 0.984 0.000\nFe 0.749 0.751 0.500\nFe 0.499 0.501 0.000\nO 0.547 0.257 0.804\nO 0.040 0.750 0.790\nO 0.500 0.790 0.710\nO -0.007 0.311 0.696\nO -0.007 0.703 0.304\nO 0.500 0.210 0.290\nO 0.939 0.257 0.196\nO 0.460 0.750 0.210"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSnP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 201 cm-1(0.22), 322 cm-1(0.2), 482 cm-1(0.19), 533 cm-1(1.0), 563 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36307", "output": "5.44 5.44 6.68\n114 114 90\nBe 0.500 0.500 0.000\nBe 0.750 0.250 0.500\nSn 0.000 0.000 0.000\nSn 0.250 0.750 0.500\nP 0.820 0.875 0.250\nP 0.125 0.570 0.750\nP 0.625 0.180 0.750\nP 0.430 0.375 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2TeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.14), 362 cm-1(1.0), 432 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50266", "output": "6.80 6.80 6.80\n146 146 48\nY 0.338 0.338 0.000\nY 0.662 0.662 -0.000\nTe 0.000 0.000 0.000\nO 0.750 0.250 0.500\nO 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbF5.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 251 cm-1(0.23), 312 cm-1(0.12), 462 cm-1(0.23), 673 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30689", "output": "3.64 5.71 8.44\n90 90 108\nSb 0.500 0.000 0.500\nSb 0.500 0.000 0.000\nF 0.466 0.932 0.250\nF 0.534 0.068 0.750\nF 0.080 0.160 0.584\nF 0.920 0.840 0.416\nF 0.339 0.679 0.914\nF 0.661 0.321 0.086\nF 0.661 0.321 0.414\nF 0.339 0.679 0.586\nF 0.080 0.160 0.916\nF 0.920 0.840 0.084"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCl2.\nThe space group number is: 137.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.13), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12129", "output": "3.70 3.70 10.59\n90 90 90\nZn 0.750 0.250 0.250\nZn 0.250 0.750 0.750\nCl 0.250 0.250 0.379\nCl 0.750 0.750 0.621\nCl 0.750 0.750 0.121\nCl 0.250 0.250 0.879"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBrF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.38), 221 cm-1(1.0), 291 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23870", "output": "4.22 4.22 7.33\n90 90 90\nSr 0.500 0.000 0.812\nSr 0.000 0.500 0.188\nBr 0.000 0.500 0.647\nBr 0.500 0.000 0.353\nF 0.000 0.000 0.000\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaTiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 573 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8101", "output": "3.88 3.88 3.88\n90 90 90\nCa 0.500 0.500 0.500\nTi 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29283", "output": "4.96 4.96 4.96\n33 33 33\nNi 0.000 0.000 0.000\nO 0.600 0.600 0.600\nO 0.400 0.400 0.400"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnS.\nThe space group number is: 186.\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-7648", "output": "3.84 3.84 12.58\n90 90 120\nZn 0.333 0.667 0.250\nZn 0.667 0.333 0.750\nZn 0.000 0.000 0.500\nZn 0.000 0.000 1.000\nS 0.333 0.667 0.062\nS 0.667 0.333 0.562\nS 0.000 0.000 0.313\nS 0.000 0.000 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.43), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28660", "output": "3.42 3.42 39.58\n89 90 119\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.516\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.659\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.240\nS 0.667 0.333 0.056\nS 0.667 0.333 0.132"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnGa2S4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.06), 261 cm-1(0.19), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3432", "output": "5.41 5.41 6.44\n114 114 90\nMn 0.750 0.250 0.500\nGa 0.250 0.750 0.500\nGa 0.000 0.000 0.000\nS 0.870 0.855 0.236\nS 0.619 0.130 0.764\nS 0.145 0.634 0.764\nS 0.366 0.381 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrP.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.47), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10190", "output": "8.07 8.07 6.05\n90 90 119\nSr 0.360 0.000 0.500\nSr 0.640 0.640 0.500\nSr 0.000 0.360 0.500\nSr 0.694 0.000 0.000\nSr 0.306 0.306 0.000\nSr 0.000 0.694 0.000\nP 0.667 0.333 0.806\nP 0.667 0.333 0.194\nP 0.333 0.667 0.194\nP 0.333 0.667 0.806\nP 0.000 0.000 0.311\nP 0.000 0.000 0.689"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Pt.\nThe space group number is: 164.\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-278", "output": "4.08 4.08 5.38\n90 90 120\nTe 0.333 0.667 0.257\nTe 0.667 0.333 0.743\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPS3.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.09), 362 cm-1(0.35), 513 cm-1(0.75), 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22518", "output": "6.95 7.14 7.14\n71 60 60\nRb 0.500 0.737 0.263\nRb 0.500 0.263 0.737\nP 0.161 0.339 0.339\nP 0.839 0.661 0.661\nS -0.000 0.311 0.689\nS 0.025 0.230 0.230\nS 0.484 0.770 0.770\nS 0.000 0.689 0.311\nS 0.516 0.230 0.230\nS 0.975 0.770 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 46.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.17), 422 cm-1(0.17), 1025 cm-1(0.91), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34454", "output": "5.12 7.05 7.05\n74 68 68\nSi 0.593 0.258 0.557\nSi 0.408 0.742 0.443\nSi 0.908 0.943 0.242\nSi 0.093 0.057 0.758\nO 0.766 0.149 0.730\nO 0.068 -0.000 0.000\nO 0.266 0.230 0.649\nO 0.644 0.851 0.270\nO 0.277 0.848 0.652\nO 0.777 0.152 0.348\nO 0.568 0.500 0.500\nO 0.144 0.770 0.351"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdZnPO.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.83), 261 cm-1(1.0), 332 cm-1(0.89), 422 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2982", "output": "10.67 10.67 10.67\n21 21 21\nNd 0.619 0.619 0.619\nNd 0.381 0.381 0.381\nZn 0.196 0.196 0.196\nZn 0.804 0.804 0.804\nP 0.114 0.114 0.114\nP 0.886 0.886 0.886\nO 0.695 0.695 0.695\nO 0.305 0.305 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCl.\nThe space group number is: 221.\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-8588", "output": "3.91 3.91 3.91\n90 90 90\nRb 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: 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-62778", "output": "2.51 2.51 6.58\n90 90 119\nB 0.667 0.333 0.250\nB 0.333 0.667 0.750\nN 0.667 0.333 0.750\nN 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfBrN.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(1.0), 593 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5779", "output": "10.03 10.03 10.03\n20 20 20\nHf 0.789 0.789 0.789\nHf 0.211 0.211 0.211\nBr 0.389 0.389 0.389\nBr 0.611 0.611 0.611\nN 0.863 0.863 0.863\nN 0.137 0.137 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te8MoW3.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29054", "output": "3.57 3.57 38.08\n90 89 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nW 0.667 0.333 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UOF4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.3), 201 cm-1(0.29), 251 cm-1(0.1), 342 cm-1(1.0), 462 cm-1(0.18), 553 cm-1(0.19), 633 cm-1(0.12), 884 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57524", "output": "7.93 7.93 7.93\n114 114 114\nU 0.855 0.263 0.855\nU 0.263 0.855 0.855\nU 0.855 0.855 0.263\nO 0.163 0.580 0.580\nO 0.580 0.580 0.163\nO 0.580 0.163 0.580\nF 0.877 0.657 0.657\nF 0.160 0.380 0.160\nF 0.153 0.958 0.626\nF 0.626 0.153 0.958\nF 0.657 0.877 0.657\nF 0.153 0.626 0.958\nF 0.160 0.160 0.380\nF 0.657 0.657 0.877\nF 0.626 0.958 0.153\nF 0.958 0.153 0.626\nF 0.380 0.160 0.160\nF 0.958 0.626 0.153"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdGeP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.85), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2265", "output": "5.81 5.81 6.86\n115 115 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nGe 0.500 0.500 0.000\nGe 0.750 0.250 0.500\nP 0.844 0.875 0.250\nP 0.625 0.156 0.750\nP 0.406 0.375 0.250\nP 0.125 0.594 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg2TiO4.\nThe space group number is: 91.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.24), 281 cm-1(0.3), 322 cm-1(1.0), 342 cm-1(0.67), 392 cm-1(0.68), 462 cm-1(0.17), 563 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50608", "output": "6.02 6.02 8.45\n90 90 90\nMg 0.000 0.249 0.000\nMg 0.000 0.751 0.500\nMg 0.249 0.000 0.750\nMg 0.252 0.252 0.375\nMg 0.252 0.748 0.125\nMg 0.748 0.252 0.625\nMg 0.748 0.748 0.875\nMg 0.751 0.000 0.250\nTi 0.763 0.500 0.250\nTi 0.500 0.763 0.500\nTi 0.500 0.237 0.000\nTi 0.237 0.500 0.750\nO 0.740 0.517 0.484\nO 0.740 0.483 0.016\nO 0.738 0.026 0.002\nO 0.738 0.974 0.498\nO 0.517 0.740 0.266\nO 0.517 0.260 0.234\nO 0.483 0.740 0.734\nO 0.026 0.738 0.748\nO 0.262 0.974 0.502\nO 0.262 0.026 0.998\nO 0.260 0.517 0.516\nO 0.260 0.483 0.984\nO 0.974 0.262 0.248\nO 0.026 0.262 0.752\nO 0.483 0.260 0.766\nO 0.974 0.738 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2Cl2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 211 cm-1(0.69), 271 cm-1(1.0), 342 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5335", "output": "6.39 6.60 7.30\n66 68 61\nNb 0.871 0.259 0.000\nNb 0.129 0.741 -0.000\nSe 0.914 0.895 0.336\nSe 0.086 0.105 0.664\nSe 0.731 0.047 0.853\nSe 0.269 0.953 0.147\nCl 0.839 0.514 0.218\nCl 0.161 0.486 0.782\nCl 0.423 0.353 0.219\nCl 0.577 0.647 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdB2HF10.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.1), 422 cm-1(0.1), 492 cm-1(0.11), 704 cm-1(0.16), 894 cm-1(0.39), 975 cm-1(1.0), 1065 cm-1(0.59), 1126 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38814", "output": "7.13 5.89 8.78\n90 112 90\nNd 0.767 0.750 0.343\nNd 0.233 0.250 0.657\nB 0.741 0.250 0.049\nB 0.419 0.250 0.309\nB 0.581 0.750 0.691\nB 0.259 0.750 0.951\nH 0.062 0.750 0.142\nH 0.938 0.250 0.858\nF 0.453 0.946 0.632\nF 0.453 0.554 0.632\nF 0.727 0.750 0.617\nF 0.670 0.750 0.860\nF 0.264 0.945 0.858\nF 0.264 0.555 0.858\nF -0.000 0.500 0.500\nF 0.942 0.250 0.747\nF -0.000 0.000 0.500\nF 0.058 0.750 0.253\nF 0.547 0.446 0.368\nF 0.273 0.250 0.383\nF 0.572 0.250 0.897\nF 0.736 0.055 0.142\nF 0.736 0.445 0.142\nF 0.330 0.250 0.140\nF 0.428 0.750 0.103\nF 0.922 0.250 0.020\nF 0.547 0.054 0.368\nF 0.078 0.750 0.980"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KH2N.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 211 cm-1(0.27), 392 cm-1(0.1), 472 cm-1(0.36), 1588 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8607", "output": "4.55 3.73 6.18\n90 95 90\nK 0.775 0.250 0.688\nK 0.225 0.750 0.312\nH 0.299 0.536 0.871\nH 0.701 0.036 0.129\nH 0.299 0.964 0.871\nH 0.701 0.464 0.129\nN 0.274 0.750 0.765\nN 0.726 0.250 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgTe.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 161 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8041", "output": "4.63 4.63 10.39\n90 90 119\nHg 0.328 -0.000 0.833\nHg -0.000 0.328 0.167\nHg 0.672 0.672 0.500\nTe 0.469 -0.000 0.333\nTe -0.000 0.469 0.667\nTe 0.531 0.531 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 111.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.22), 231 cm-1(0.95), 543 cm-1(0.29), 844 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34285", "output": "5.60 5.61 5.61\n89 89 89\nRb 0.216 0.284 0.284\nRb 0.784 0.284 0.716\nRb 0.215 0.716 0.716\nRb 0.784 0.716 0.284\nC 0.500 -0.000 -0.000\nO 0.649 0.851 0.851\nO 0.351 0.851 0.149\nO 0.649 0.149 0.149\nO 0.351 0.149 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.14), 462 cm-1(0.15), 1055 cm-1(1.0), 1116 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57860", "output": "4.94 8.23 5.10\n90 118 90\nAl 0.556 0.068 0.330\nAl 0.444 0.568 0.670\nP 0.771 0.441 0.323\nP 0.229 0.941 0.677\nO 0.589 0.558 0.417\nO 0.411 0.058 0.583\nO 0.115 0.445 0.551\nO 0.885 0.945 0.449\nO 0.649 0.269 0.302\nO 0.351 0.769 0.698\nO 0.270 0.996 -0.017\nO 0.730 0.496 0.017"}, {"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: 181 cm-1(0.19), 221 cm-1(0.16), 291 cm-1(0.34), 352 cm-1(0.11), 523 cm-1(0.21), 754 cm-1(0.17), 854 cm-1(0.53), 905 cm-1(0.23), 1065 cm-1(1.0), 1136 cm-1(0.19), 1186 cm-1(0.84), 1618 cm-1(0.24), 1658 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33004", "output": "4.35 5.64 9.36\n90 90 90\nH 0.742 0.706 0.331\nH 0.257 0.873 0.908\nH 0.960 0.866 0.133\nH 0.582 0.881 0.129\nH 0.453 0.230 0.019\nH 0.258 0.206 0.169\nH 0.540 0.134 0.633\nH 0.918 0.119 0.629\nH 0.242 0.794 0.669\nH 0.047 0.770 0.519\nH 0.243 0.127 0.408\nH 0.757 0.627 0.092\nH 0.082 0.619 0.871\nH 0.418 0.381 0.371\nH 0.743 0.373 0.592\nH 0.040 0.366 0.367\nH 0.547 0.730 0.481\nH 0.953 0.270 0.981\nH 0.460 0.634 0.867\nH 0.758 0.294 0.831\nN 0.764 0.773 0.157\nN 0.736 0.227 0.657\nN 0.264 0.727 0.843\nN 0.236 0.273 0.343\nO 0.232 0.846 0.564\nO 0.732 0.654 0.436\nO 0.768 0.346 0.936\nO 0.268 0.154 0.064"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4Si2NiO7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.17), 362 cm-1(0.28), 402 cm-1(0.4), 472 cm-1(0.75), 533 cm-1(0.47), 653 cm-1(0.23), 774 cm-1(0.92), 844 cm-1(0.85), 864 cm-1(0.58), 925 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47261", "output": "4.43 5.25 6.74\n98 90 114\nLi 0.134 0.298 0.436\nLi 0.705 0.431 0.144\nLi 0.284 0.583 0.853\nLi 0.840 0.706 0.566\nSi 0.588 0.152 0.709\nSi 0.430 0.850 0.287\nNi 0.010 0.023 0.005\nO 0.766 0.107 0.227\nO 0.405 0.269 0.887\nO 0.916 0.409 0.652\nO 0.501 0.589 0.343\nO 0.129 0.738 0.105\nO 0.670 0.895 0.775\nO 0.311 0.999 0.498"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeBi2O6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 171 cm-1(0.81), 201 cm-1(0.73), 291 cm-1(0.59), 322 cm-1(0.57), 412 cm-1(0.22), 442 cm-1(0.41), 543 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57577", "output": "5.65 5.65 5.65\n90 120 119\nTi 0.457 0.728 0.185\nFe 0.460 0.230 0.690\nBi 0.007 0.503 0.510\nBi 0.004 0.002 0.006\nO 0.492 0.933 0.884\nO 0.346 0.458 0.381\nO 0.951 0.560 0.884\nO 0.324 0.391 0.884\nO 0.493 0.036 0.381\nO 0.923 0.888 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.32), 221 cm-1(1.0), 724 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54668", "output": "3.30 3.75 3.75\n60 55 55\nNa 0.953 0.016 0.016\nH 0.158 0.614 0.614\nO 0.550 0.483 0.483"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAu3Se2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.4), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2961", "output": "6.21 6.21 5.19\n90 90 120\nRb 0.000 0.000 0.500\nAu 0.500 -0.000 0.000\nAu -0.000 0.500 0.000\nAu 0.500 0.500 0.000\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2H5Rh.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.16), 744 cm-1(0.39), 1095 cm-1(0.17), 1477 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8818", "output": "5.40 5.40 5.32\n60 60 59\nSr 0.251 0.251 0.249\nSr 0.751 0.751 0.749\nH 0.231 0.781 0.219\nH 0.781 0.231 0.219\nH 0.231 0.781 0.769\nH 0.781 0.231 0.769\nH 0.756 0.756 0.244\nRh 0.994 0.994 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr3Fe2Cl2O5.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.3), 241 cm-1(1.0), 412 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12627", "output": "3.92 3.92 12.28\n99 99 90\nSr 0.656 0.656 0.312\nSr 0.344 0.344 0.688\nSr 0.500 0.500 -0.000\nFe 0.921 0.921 0.841\nFe 0.079 0.079 0.159\nCl 0.205 0.205 0.410\nCl 0.795 0.795 0.590\nO 0.912 0.412 0.825\nO 0.412 0.912 0.825\nO 0.088 0.588 0.175\nO 0.000 0.000 0.000\nO 0.588 0.088 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WS4.\nThe space group number is: 8.\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-29090", "output": "3.37 3.37 32.40\n89 90 120\nTe 0.333 0.666 0.734\nTe 0.667 0.334 0.017\nTe 0.666 0.332 0.134\nTe 0.334 0.668 0.618\nMo 0.333 0.666 0.075\nMo 0.666 0.331 0.282\nMo 0.667 0.334 0.676\nW 0.334 0.669 0.469\nS 0.332 0.664 0.329\nS 0.667 0.334 0.422\nS 0.668 0.337 0.516\nS 0.333 0.665 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo.\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-28457", "output": "3.57 3.57 32.88\n90 90 120\nTe 0.333 0.667 0.293\nTe 0.667 0.333 0.061\nTe 0.667 0.333 0.526\nTe 0.667 0.333 0.171\nTe 0.667 0.333 0.636\nTe 0.333 0.667 0.404\nMo 0.333 0.667 0.116\nMo 0.333 0.667 0.581\nMo 0.667 0.333 0.349"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaBe2Si2O7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 422 cm-1(0.26), 613 cm-1(0.41), 663 cm-1(0.4), 714 cm-1(0.65), 744 cm-1(0.23), 864 cm-1(1.0), 894 cm-1(0.5), 935 cm-1(0.44), 955 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21825", "output": "4.70 4.95 11.73\n90 90 90\nBa 0.007 0.202 0.000\nBa 0.507 0.798 0.500\nBe 0.518 0.169 0.251\nBe 0.018 0.831 0.249\nBe 0.518 0.169 0.749\nBe 0.018 0.831 0.751\nSi 0.031 0.326 0.371\nSi 0.531 0.674 0.129\nSi 0.531 0.674 0.871\nSi 0.031 0.326 0.629\nO 0.869 0.134 0.724\nO 0.369 0.866 0.776\nO 0.962 0.647 0.361\nO 0.462 0.353 0.139\nO 0.462 0.353 0.861\nO 0.962 0.647 0.639\nO 0.920 0.223 0.500\nO 0.372 0.272 0.367\nO 0.872 0.728 0.867\nO 0.372 0.272 0.633\nO 0.869 0.134 0.276\nO 0.420 0.777 0.000\nO 0.872 0.728 0.133\nO 0.369 0.866 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SmBi2IO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 382 cm-1(0.33), 422 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26405", "output": "3.98 3.98 9.67\n90 90 90\nSm 0.000 0.000 0.000\nBi 0.500 0.500 0.260\nBi 0.500 0.500 0.740\nI 0.000 0.000 0.500\nO 0.500 0.000 0.147\nO 0.000 0.500 0.147\nO 0.500 0.000 0.853\nO 0.000 0.500 0.853"}, {"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(0.52), 432 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61273", "output": "4.34 4.34 7.75\n90 90 120\nLi 0.000 0.000 0.250\nLi 0.000 0.000 0.750\nLi 0.333 0.667 0.585\nLi 0.667 0.333 0.085\nLi 0.667 0.333 0.415\nLi 0.333 0.667 0.915\nAs 0.333 0.667 0.250\nAs 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2CO.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.2), 513 cm-1(0.16), 874 cm-1(0.89), 925 cm-1(0.4), 1035 cm-1(1.0), 1126 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34782", "output": "5.95 5.95 5.95\n101 101 101\nH 0.766 0.257 0.561\nH 0.680 0.974 0.856\nH 0.856 0.680 0.974\nH 0.974 0.856 0.680\nH 0.180 0.356 0.474\nH 0.474 0.180 0.356\nH 0.356 0.474 0.180\nH 0.757 0.266 0.061\nH 0.061 0.757 0.266\nH 0.561 0.766 0.257\nH 0.257 0.561 0.766\nH 0.266 0.061 0.757\nC 0.611 0.320 0.494\nC 0.820 0.111 0.994\nC 0.994 0.820 0.111\nC 0.320 0.494 0.611\nC 0.111 0.994 0.820\nC 0.494 0.611 0.320\nO 0.014 0.189 0.897\nO 0.689 0.514 0.397\nO 0.514 0.397 0.689\nO 0.397 0.689 0.514\nO 0.897 0.014 0.189\nO 0.189 0.897 0.014"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrY2S4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.19), 141 cm-1(0.9), 181 cm-1(0.93), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13307", "output": "7.36 7.36 7.36\n109 109 109\nSr 0.625 0.375 0.250\nSr 0.875 0.125 0.750\nY 0.129 0.750 0.879\nY 0.250 0.629 0.379\nY 0.371 0.250 0.621\nY 0.750 0.871 0.121\nS 0.487 0.984 0.850\nS 0.138 0.134 0.150\nS 0.362 0.513 0.996\nS 0.634 0.638 0.650\nS 0.484 0.987 0.350\nS 0.013 0.862 0.496\nS 0.866 0.516 0.004\nS 0.016 0.366 0.504"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8MnO5F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.2), 342 cm-1(0.34), 382 cm-1(0.45), 472 cm-1(0.28), 503 cm-1(0.39), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47370", "output": "5.26 5.27 5.76\n90 115 113\nLi 0.243 0.471 0.359\nLi 0.123 0.229 0.654\nLi 0.406 0.886 0.643\nLi 0.710 0.360 0.008\nLi 0.319 0.675 0.976\nLi 0.578 0.098 0.348\nLi 0.902 0.795 0.369\nLi 0.757 0.520 0.653\nMn 0.956 0.966 0.978\nO 0.492 0.578 0.759\nO 0.870 0.109 0.237\nO 0.168 0.777 0.232\nO 0.813 0.205 0.753\nO 0.115 0.886 0.754\nF 0.548 0.446 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaO2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(1.0), 362 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35745", "output": "3.74 3.74 5.27\n90 90 90\nBa 0.500 0.500 0.000\nCa 0.000 0.000 0.500\nO 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbO.\nThe space group number is: 57.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 271 cm-1(0.35), 332 cm-1(0.28), 412 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8454", "output": "4.81 5.55 5.96\n90 90 90\nPb 0.750 0.010 0.230\nPb 0.250 0.990 0.770\nPb 0.750 0.510 0.770\nPb 0.250 0.490 0.230\nO 0.750 0.912 0.861\nO 0.250 0.088 0.139\nO 0.750 0.412 0.139\nO 0.250 0.588 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 39.\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-34317", "output": "4.14 4.14 22.55\n90 90 90\nSn 0.753 0.747 0.435\nSn 0.253 0.247 0.565\nS 0.213 0.287 0.451\nS 0.713 0.787 0.549"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdCl4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.95), 161 cm-1(1.0), 191 cm-1(0.52), 312 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3546", "output": "7.01 7.01 4.05\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.000 0.500\nPd 0.000 0.000 0.000\nCl 0.765 0.235 0.000\nCl 0.235 0.235 0.000\nCl 0.765 0.765 0.000\nCl 0.235 0.765 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnPd.\nThe space group number is: 216.\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-40797", "output": "4.39 4.39 4.39\n60 60 60\nTi 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe space group number is: 164.\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-317", "output": "3.41 3.41 5.72\n90 90 120\nTi 0.000 0.000 0.000\nS 0.333 0.667 0.752\nS 0.667 0.333 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSbS2Br.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 191 cm-1(0.18), 271 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29474", "output": "3.98 6.82 9.66\n91 90 106\nCd 0.000 0.000 0.000\nCd -0.000 -0.000 0.500\nSb 0.284 0.568 0.689\nSb 0.716 0.432 0.311\nS 0.915 0.831 0.741\nS 0.354 0.708 0.448\nS 0.646 0.292 0.552\nS 0.085 0.169 0.259\nBr 0.363 0.726 0.076\nBr 0.637 0.274 0.924"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2TiF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.07), 241 cm-1(0.08), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26785", "output": "5.08 9.26 9.26\n120 90 89\nNa -0.000 0.628 0.001\nNa 0.000 0.372 0.374\nNa 0.500 0.292 0.001\nNa 0.500 -0.000 0.294\nNa 0.500 0.708 0.709\nNa 0.000 -0.000 0.629\nTi 0.499 0.333 0.668\nTi 0.000 0.000 0.001\nTi 0.501 0.667 0.335\nF 0.711 0.225 0.754\nF 0.714 0.859 0.411\nF 0.714 0.550 0.142\nF 0.289 0.775 0.529\nF 0.286 0.409 0.861\nF 0.714 0.591 0.452\nF 0.788 0.890 0.085\nF 0.212 0.110 0.195\nF 0.286 0.141 0.551\nF 0.212 0.083 0.891\nF 0.212 0.807 0.918\nF 0.289 0.753 0.227\nF 0.711 0.247 0.474\nF 0.286 0.450 0.592\nF 0.788 0.193 0.112\nF 0.289 0.473 0.249\nF 0.788 0.917 0.808\nF 0.711 0.527 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H2SeO4.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.47), 312 cm-1(0.35), 362 cm-1(0.32), 693 cm-1(0.69), 734 cm-1(1.0), 834 cm-1(0.88), 864 cm-1(0.79), 905 cm-1(0.48), 1196 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13915", "output": "4.63 8.19 8.35\n90 90 90\nH 0.695 0.272 0.296\nH 0.195 0.228 0.704\nH 0.305 0.772 0.204\nH 0.805 0.728 0.796\nH 0.241 0.542 0.498\nH 0.741 0.958 0.502\nH 0.759 0.042 0.002\nH 0.259 0.458 0.998\nSe 0.189 0.960 0.621\nSe 0.311 0.040 0.121\nSe 0.811 0.460 0.879\nSe 0.689 0.540 0.379\nO 0.931 0.021 0.482\nO 0.431 0.479 0.518\nO 0.546 0.359 0.964\nO 0.069 0.521 0.018\nO 0.454 0.859 0.536\nO 0.954 0.641 0.464\nO 0.964 0.373 0.725\nO 0.653 0.644 0.828\nO 0.036 0.873 0.775\nO 0.536 0.627 0.225\nO 0.464 0.127 0.275\nO 0.153 0.856 0.172\nO 0.569 0.979 0.982\nO 0.347 0.144 0.672\nO 0.046 0.141 0.036\nO 0.847 0.356 0.328"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3Nb3B2O12.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.22), 221 cm-1(0.86), 312 cm-1(0.17), 392 cm-1(0.11), 472 cm-1(0.57), 603 cm-1(0.22), 734 cm-1(0.77), 1186 cm-1(1.0), 1276 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49227", "output": "8.92 8.92 3.96\n90 90 120\nK 0.000 0.596 0.500\nK 0.404 0.404 0.500\nK 0.596 0.000 0.500\nNb -0.000 0.247 0.000\nNb 0.753 0.753 0.000\nNb 0.247 -0.000 0.000\nB 0.667 0.333 0.000\nB 0.333 0.667 0.000\nO -0.000 0.820 0.000\nO 0.265 -0.000 0.500\nO 0.735 0.735 0.500\nO -0.000 0.265 0.500\nO 0.188 0.505 0.000\nO 0.812 0.317 0.000\nO 0.683 0.495 0.000\nO 0.505 0.188 0.000\nO 0.180 0.180 0.000\nO 0.317 0.812 0.000\nO 0.495 0.683 0.000\nO 0.820 -0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4CN2O.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.11), 543 cm-1(0.58), 1136 cm-1(0.11), 1477 cm-1(0.17), 1558 cm-1(1.0), 1618 cm-1(0.55), 1668 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38613", "output": "5.50 5.50 4.68\n90 90 90\nH 0.737 0.763 0.781\nH 0.263 0.237 0.781\nH 0.853 0.647 0.456\nH 0.147 0.353 0.456\nH 0.237 0.737 0.219\nH 0.763 0.263 0.219\nH 0.353 0.853 0.544\nH 0.647 0.147 0.544\nC 0.500 0.000 0.177\nC 0.000 0.500 0.823\nN 0.852 0.648 0.674\nN 0.148 0.352 0.674\nN 0.352 0.852 0.326\nN 0.648 0.148 0.326\nO 0.500 0.000 0.904\nO 0.000 0.500 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.14), 392 cm-1(0.71), 482 cm-1(0.16), 543 cm-1(0.38), 673 cm-1(0.24), 965 cm-1(1.0), 985 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34263", "output": "4.36 5.01 5.01\n79 64 64\nLi 0.045 1.000 0.658\nLi 0.298 0.658 -0.000\nLi 0.955 0.342 0.000\nLi 0.702 0.000 0.342\nC 0.500 0.000 -0.000\nO 0.819 0.748 -0.000\nO 0.181 0.000 0.252\nO 0.433 -0.000 0.748\nO 0.567 0.252 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMgTe.\nThe space group number is: 216.\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-66505", "output": "5.72 5.72 5.72\n60 60 60\nBa 0.750 0.750 0.750\nMg 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: Rb2HfF6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.18), 161 cm-1(0.15), 201 cm-1(0.24), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21970", "output": "6.11 6.11 4.77\n90 90 120\nRb 0.333 0.667 0.301\nRb 0.667 0.333 0.699\nHf 0.000 0.000 0.000\nF 0.841 0.682 0.231\nF 0.841 0.159 0.231\nF 0.318 0.159 0.231\nF 0.159 0.318 0.769\nF 0.159 0.841 0.769\nF 0.682 0.841 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3VO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.06), 231 cm-1(0.11), 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4918", "output": "5.79 5.79 5.79\n105 111 111\nK 1.000 0.500 0.500\nK 0.500 0.250 0.750\nK 0.500 0.750 0.250\nV 0.000 0.000 0.000\nO 0.691 0.987 0.987\nO 1.000 0.013 0.703\nO 1.000 0.703 0.013\nO 0.309 0.297 0.297"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCa3O4.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 422 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35120", "output": "5.08 5.08 5.08\n90 90 90\nBa 0.500 0.500 0.500\nCa 0.000 0.000 0.500\nCa 0.000 0.500 0.000\nCa 0.500 0.000 0.000\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiBCl.\nThe space group number is: 216.\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-51280", "output": "4.71 4.71 4.71\n60 60 60\nBi 0.500 0.500 0.500\nB 0.000 0.000 0.000\nCl 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTiO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.18), 231 cm-1(1.0), 281 cm-1(0.29), 472 cm-1(0.11), 523 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1231", "output": "4.05 4.05 4.05\n89 89 89\nBa 0.999 0.999 0.999\nTi 0.486 0.486 0.486\nO 0.020 0.512 0.512\nO 0.512 0.512 0.020\nO 0.512 0.020 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaInO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.13), 312 cm-1(1.0), 392 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1498", "output": "5.78 5.78 5.78\n32 32 32\nNa 0.500 0.500 0.500\nIn 0.000 0.000 0.000\nO 0.739 0.739 0.739\nO 0.261 0.261 0.261"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 281 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28946", "output": "3.29 3.29 34.48\n90 90 120\nMo 0.333 0.667 0.092\nW 0.333 0.667 0.470\nW 0.667 0.333 0.284\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.334\nSe 0.333 0.667 0.706\nSe 0.667 0.333 0.043\nSe 0.667 0.333 0.141\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.426\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2O.\nThe space group number is: 71.\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-50160", "output": "4.77 4.80 6.76\n90 90 90\nRb 0.250 0.750 -0.000\nRb 0.250 0.750 0.500\nRb 0.750 0.250 0.500\nRb 0.750 0.250 0.000\nO 0.250 0.250 0.750\nO 0.750 0.750 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.45), 181 cm-1(0.55), 251 cm-1(1.0), 472 cm-1(0.56), 533 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26472", "output": "10.06 10.06 5.74\n90 90 120\nSm 0.769 0.126 0.751\nSm 0.874 0.643 0.751\nSm 0.231 0.874 0.251\nSm 0.126 0.357 0.251\nSm 0.357 0.231 0.751\nSm 0.643 0.769 0.251\nCu 0.000 0.000 0.721\nCu 0.000 0.000 0.221\nSi 0.333 0.667 0.836\nSi 0.667 0.333 0.336\nS 0.165 0.909 0.733\nS 0.744 0.835 0.733\nS 0.109 0.585 0.983\nS 0.667 0.333 0.968\nS 0.256 0.165 0.233\nS 0.333 0.667 0.468\nS 0.415 0.523 0.983\nS 0.891 0.415 0.483\nS 0.477 0.891 0.983\nS 0.523 0.109 0.483\nS 0.585 0.477 0.483\nS 0.091 0.256 0.733\nS 0.909 0.744 0.233\nS 0.835 0.091 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbSe.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.5), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10480", "output": "9.29 9.29 6.18\n90 90 120\nRb 0.687 0.000 0.500\nRb 0.313 0.313 0.500\nRb 0.000 0.687 0.500\nRb 0.352 -0.000 0.000\nRb 0.648 0.648 0.000\nRb -0.000 0.352 0.000\nSe 0.667 0.333 0.699\nSe 0.667 0.333 0.301\nSe 0.333 0.667 0.301\nSe 0.333 0.667 0.699\nSe 0.000 0.000 0.197\nSe 0.000 0.000 0.803"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO3.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.24), 241 cm-1(0.36), 271 cm-1(0.43), 412 cm-1(0.08), 563 cm-1(1.0), 603 cm-1(0.75), 884 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30120", "output": "4.95 5.38 8.47\n68 90 90\nMo 0.019 0.959 0.968\nMo 0.481 0.459 0.968\nMo 0.519 0.705 0.471\nMo 0.981 0.205 0.471\nO 0.284 0.029 0.448\nO 0.216 0.529 0.448\nO 0.367 0.583 0.764\nO 0.133 0.083 0.764\nO 0.724 0.408 0.574\nO 0.776 0.908 0.574\nO 0.660 0.822 0.274\nO 0.840 0.322 0.274\nO 0.247 0.680 0.068\nO 0.253 0.180 0.068\nO 0.732 0.763 0.954\nO 0.768 0.263 0.954"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2SnO2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.23), 191 cm-1(0.24), 322 cm-1(0.75), 392 cm-1(0.3), 442 cm-1(1.0), 543 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42378", "output": "5.15 6.66 9.66\n90 90 90\nNa -0.006 0.624 0.423\nNa 0.009 0.129 0.759\nNa 0.491 0.871 0.259\nNa 0.506 0.376 0.923\nNa 0.494 0.876 0.577\nNa 0.509 0.371 0.241\nNa 0.991 0.629 0.741\nNa 0.006 0.124 0.077\nSn 0.015 0.602 0.074\nSn 0.485 0.398 0.574\nSn 0.515 0.898 0.926\nSn -0.015 0.102 0.426\nO 0.001 0.892 0.580\nO 0.078 0.343 0.558\nO 0.422 0.657 0.058\nO 0.499 0.108 0.080\nO 0.501 0.608 0.420\nO 0.578 0.157 0.442\nO 0.922 0.843 0.942\nO 0.999 0.392 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 332 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28423", "output": "3.37 3.37 22.09\n90 90 119\nTe 0.333 0.667 0.538\nTe 0.333 0.667 0.366\nMo 0.333 0.667 0.150\nMo 0.667 0.333 0.452\nS 0.667 0.333 0.081\nS 0.667 0.333 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-341", "output": "2.99 2.99 10.99\n90 90 120\nW 0.667 0.333 0.250\nW 0.333 0.667 0.750\nO 0.333 0.667 0.587\nO 0.667 0.333 0.087\nO 0.333 0.667 0.913\nO 0.667 0.333 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YHO2.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 362 cm-1(0.63), 452 cm-1(0.14), 573 cm-1(0.08), 955 cm-1(0.12), 1095 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50918", "output": "3.50 4.86 5.48\n90 90 90\nY 0.000 0.721 0.984\nY 0.500 0.279 0.484\nH 0.500 0.187 0.962\nH 0.000 0.813 0.462\nO 0.500 0.017 0.854\nO 0.000 0.519 0.622\nO 0.000 0.983 0.354\nO 0.500 0.481 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiFeTe.\nThe space group number is: 216.\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-40788", "output": "4.16 4.16 4.16\n60 60 60\nTi 0.500 0.500 0.500\nFe 0.250 0.250 0.250\nTe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.13), 322 cm-1(0.17), 362 cm-1(0.5), 462 cm-1(0.68), 492 cm-1(0.6), 533 cm-1(1.0), 633 cm-1(0.34), 764 cm-1(0.51), 854 cm-1(0.45), 945 cm-1(0.72), 1005 cm-1(0.64), 1095 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29793", "output": "4.90 5.22 5.27\n64 79 60\nAl 0.658 0.679 0.001\nAl 0.342 0.321 -0.001\nH 0.618 0.176 0.579\nH 0.382 0.824 0.421\nH -0.054 0.379 0.690\nH 0.054 0.621 0.310\nH 0.131 0.898 0.771\nH 0.869 0.102 0.229\nO 0.640 0.095 0.788\nO 0.360 0.905 0.212\nO -0.019 0.492 0.777\nO 0.019 0.508 0.223\nO 0.350 0.732 0.781\nO 0.650 0.268 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAlGe.\nThe space group number is: 216.\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-8105", "output": "4.25 4.25 4.25\n60 60 60\nLi 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nGe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoAsS.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11436", "output": "5.60 5.60 5.60\n90 90 90\nCo 0.507 0.493 0.993\nCo 0.493 0.993 0.507\nCo 0.007 0.007 0.007\nCo 0.993 0.507 0.493\nAs 0.622 0.878 0.122\nAs 0.122 0.622 0.878\nAs 0.378 0.378 0.378\nAs 0.878 0.122 0.622\nS 0.381 0.119 0.881\nS 0.881 0.381 0.119\nS 0.119 0.881 0.381\nS 0.619 0.619 0.619"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbF3.\nThe space group number is: 221.\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-8464", "output": "4.81 4.81 4.81\n90 90 90\nRb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nF 0.000 0.500 0.500\nF 0.500 0.000 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSn2O4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.62), 181 cm-1(0.44), 231 cm-1(1.0), 291 cm-1(0.16), 342 cm-1(0.5), 523 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9906", "output": "6.35 6.62 6.62\n60 61 61\nMg 0.145 0.605 0.105\nMg 0.855 0.395 0.895\nSn 0.510 0.000 0.000\nSn 0.501 0.974 0.525\nSn 1.000 0.026 0.475\nSn 0.489 0.500 0.500\nO 0.723 0.257 0.757\nO 0.262 0.257 0.758\nO 0.703 0.761 0.806\nO 0.298 0.694 0.739\nO 0.270 0.239 0.194\nO 0.737 0.743 0.243\nO 0.731 0.306 0.261\nO 0.277 0.743 0.242"}, {"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(0.91), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28890", "output": "3.35 3.35 38.03\n90 90 120\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.520\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 0.702\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.614\nS 0.333 0.667 0.322\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTe.\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-36238", "output": "4.21 4.21 4.21\n60 60 60\nMg 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: RbClO4.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.07), 593 cm-1(0.1), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34247", "output": "5.36 5.36 5.36\n59 60 59\nRb 0.500 0.500 0.500\nCl 0.000 -0.000 0.000\nO 0.667 0.111 0.111\nO 0.111 0.111 0.667\nO 0.111 0.111 0.111\nO 0.111 0.667 0.111"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnI2.\nThe space group number is: 164.\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-2035", "output": "4.13 4.13 6.81\n90 90 119\nMn 0.000 0.000 0.000\nI 0.333 0.667 0.756\nI 0.667 0.333 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PtI2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 191 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12896", "output": "6.71 8.70 6.94\n90 102 90\nPt 0.239 0.627 0.497\nPt 0.761 0.127 0.003\nPt 0.761 0.373 0.503\nPt 0.239 0.873 -0.003\nI 0.464 0.833 0.733\nI 0.536 0.333 0.767\nI 0.536 0.167 0.267\nI 0.464 0.667 0.233\nI 0.984 0.914 0.229\nI 0.016 0.414 0.271\nI 0.016 0.086 0.771\nI 0.984 0.586 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2ZnS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.39), 181 cm-1(1.0), 271 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53435", "output": "7.36 7.36 7.36\n111 106 111\nSm 0.250 0.647 0.397\nSm 0.603 0.353 0.250\nSm 0.750 0.853 0.103\nSm 0.897 0.147 0.750\nZn 0.125 0.750 0.875\nZn 0.375 0.250 0.625\nS 0.021 0.902 0.491\nS 0.479 0.970 0.881\nS 0.119 0.098 0.089\nS 0.381 0.470 0.979\nS 0.589 0.598 0.619\nS 0.509 0.030 0.411\nS 0.911 0.530 0.009\nS 0.991 0.402 0.521"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2WSe4S2.\nThe space group number is: 156.\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-28532", "output": "3.28 3.28 28.33\n90 90 120\nMo 0.333 0.667 0.115\nMo 0.667 0.333 0.350\nW 0.333 0.667 0.576\nSe 0.333 0.667 0.409\nSe 0.667 0.333 0.056\nSe 0.667 0.333 0.175\nSe 0.333 0.667 0.290\nS 0.667 0.333 0.521\nS 0.667 0.333 0.631"}, {"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: 231 cm-1(1.0), 271 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28942", "output": "3.35 3.35 36.08\n90 90 120\nTe 0.667 0.333 0.419\nTe 0.667 0.333 0.524\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.471\nW 0.667 0.333 0.278\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.324\nSe 0.667 0.333 0.049\nSe 0.667 0.333 0.142\nSe 0.333 0.667 0.231\nS 0.333 0.667 0.701\nS 0.333 0.667 0.616"}, {"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(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-281", "output": "3.86 3.86 4.92\n90 90 90\nSn 0.000 0.500 0.236\nSn 0.500 0.000 0.764\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: BaSi3SnO9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.06), 241 cm-1(0.17), 372 cm-1(0.12), 422 cm-1(0.34), 724 cm-1(0.38), 884 cm-1(0.35), 925 cm-1(1.0), 985 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55257", "output": "6.81 6.81 9.98\n90 90 120\nBa 0.333 0.667 0.500\nBa 0.333 0.667 0.000\nSi 0.283 0.219 0.250\nSi 0.936 0.717 0.250\nSi 0.781 0.064 0.250\nSi 0.936 0.219 0.750\nSi 0.283 0.064 0.750\nSi 0.781 0.717 0.750\nSn 0.667 0.333 0.000\nSn 0.667 0.333 0.500\nO 0.194 0.944 0.250\nO 0.750 0.806 0.250\nO 0.056 0.250 0.250\nO 0.750 0.944 0.750\nO 0.194 0.250 0.750\nO 0.056 0.806 0.750\nO 0.925 0.345 0.614\nO 0.925 0.345 0.886\nO 0.925 0.580 0.386\nO 0.655 0.075 0.114\nO 0.925 0.580 0.114\nO 0.420 0.345 0.114\nO 0.655 0.580 0.886\nO 0.420 0.345 0.386\nO 0.655 0.580 0.614\nO 0.655 0.075 0.386\nO 0.420 0.075 0.886\nO 0.420 0.075 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2BF5.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.13), 332 cm-1(0.96), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63018", "output": "7.00 7.00 7.00\n136 136 63\nLi 0.000 0.000 0.000\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.000\nLi 0.000 -0.000 0.500\nB 0.625 0.375 0.750\nB 0.375 0.625 0.250\nF 0.875 0.125 0.250\nF 0.125 0.875 0.750\nF 0.692 0.666 0.973\nF 0.692 0.219 0.527\nF 0.219 0.692 0.027\nF 0.666 0.692 0.473\nF 0.308 0.781 0.473\nF 0.308 0.334 0.027\nF 0.781 0.308 0.973\nF 0.334 0.308 0.527"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2IN.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 382 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13795", "output": "3.80 3.80 14.47\n90 90 120\nCa 0.333 0.667 0.917\nCa 0.333 0.667 0.583\nCa 0.667 0.333 0.417\nCa 0.667 0.333 0.083\nI 0.333 0.667 0.250\nI 0.667 0.333 0.750\nN 0.000 0.000 0.000\nN 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Pb2O3.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.14), 261 cm-1(0.15), 402 cm-1(1.0), 533 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12331", "output": "7.31 7.31 7.31\n109 109 109\nK 0.446 0.500 -0.000\nK 0.054 0.054 0.054\nK -0.000 0.446 0.500\nK 0.500 0.000 0.446\nPb 0.500 0.000 0.979\nPb -0.000 0.979 0.500\nPb 0.521 0.521 0.521\nPb 0.979 0.500 -0.000\nO 0.750 0.956 0.206\nO 0.250 0.544 0.294\nO 0.956 0.206 0.750\nO 0.206 0.750 0.956\nO 0.294 0.250 0.544\nO 0.544 0.294 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiTe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-603", "output": "3.83 3.83 6.75\n90 90 120\nSi 0.000 0.000 0.000\nTe 0.333 0.667 0.756\nTe 0.667 0.333 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSeCl.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40844", "output": "4.84 4.84 4.84\n60 60 60\nY 0.000 0.000 0.000\nSe 0.250 0.250 0.250\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHBr.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.12), 804 cm-1(1.0), 1025 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3735", "output": "3.84 3.84 7.91\n90 90 90\nCa 0.000 0.500 0.164\nCa 0.500 0.000 0.836\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nBr 0.000 0.500 0.670\nBr 0.500 0.000 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNbSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.4), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8151", "output": "3.63 3.63 16.24\n90 90 120\nK 0.000 0.000 0.000\nK 0.000 0.000 0.500\nNb 0.000 0.000 0.750\nNb 0.000 0.000 0.250\nSe 0.333 0.667 0.851\nSe 0.333 0.667 0.649\nSe 0.667 0.333 0.351\nSe 0.667 0.333 0.149"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8395", "output": "3.25 3.25 9.53\n109 89 119\nSn 0.002 0.000 0.502\nSn 0.002 0.000 0.002\nO 0.260 0.516 0.389\nO 0.411 0.818 0.115\nO 0.745 0.485 0.616\nO 0.593 0.182 0.889"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3BrO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.24), 211 cm-1(0.79), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38001", "output": "4.56 4.56 4.56\n90 90 90\nNa 0.000 0.500 0.500\nNa 0.500 0.000 0.500\nNa 0.500 0.500 0.000\nBr 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgS.\nThe space group number is: 216.\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-7761", "output": "4.01 4.01 4.01\n60 60 60\nMg 0.000 0.000 0.000\nS 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.24), 201 cm-1(0.12), 261 cm-1(0.35), 302 cm-1(0.11), 492 cm-1(0.72), 643 cm-1(0.38), 714 cm-1(1.0), 975 cm-1(0.7), 995 cm-1(0.54), 1055 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43697", "output": "5.63 7.34 7.34\n66 69 69\nV 0.247 0.223 0.223\nV 0.812 0.724 0.724\nV 0.567 0.470 0.470\nV 0.052 0.974 0.974\nO 0.136 0.119 0.119\nO 0.348 0.876 0.876\nO 0.866 0.369 0.369\nO 0.114 0.634 0.634\nF 0.735 0.549 0.971\nF 0.383 0.381 0.381\nF 0.866 0.877 0.877\nF 0.588 0.137 0.137\nF 0.498 0.302 0.722\nF 0.225 0.476 0.056\nF 0.653 0.618 0.618\nF 0.735 0.971 0.549\nF 0.225 0.056 0.476\nF 0.976 0.801 0.222\nF 0.498 0.722 0.302\nF -0.024 0.222 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: S5N6.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 452 cm-1(0.86), 553 cm-1(0.32), 593 cm-1(0.48), 653 cm-1(0.1), 814 cm-1(0.43), 894 cm-1(0.82), 1015 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4343", "output": "7.07 7.07 7.37\n99 99 103\nS 0.923 0.077 0.750\nS 0.757 0.326 0.498\nS 0.674 0.243 0.002\nS 0.243 0.674 0.502\nS 0.326 0.757 -0.002\nS 0.719 0.578 0.830\nS 0.422 0.281 0.670\nS 0.281 0.422 0.170\nS 0.578 0.719 0.330\nS 0.077 0.923 0.250\nN 0.842 0.124 0.930\nN 0.239 0.520 -0.010\nN 0.158 0.876 0.070\nN 0.831 0.531 0.661\nN 0.469 0.169 0.839\nN 0.169 0.469 0.339\nN 0.531 0.831 0.161\nN 0.520 0.239 0.490\nN 0.761 0.480 0.010\nN 0.480 0.761 0.510\nN 0.124 0.842 0.430\nN 0.876 0.158 0.570"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe space group number is: 166.\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-78852", "output": "4.29 4.29 6.30\n70 70 60\nCe 0.000 0.000 0.000\nSe 0.750 0.750 0.751\nSe 0.250 0.250 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBrF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.31), 221 cm-1(1.0), 291 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22526", "output": "4.22 4.22 7.33\n90 90 90\nSr 0.750 0.750 0.812\nSr 0.250 0.250 0.188\nBr 0.250 0.250 0.647\nBr 0.750 0.750 0.353\nF 0.250 0.750 0.000\nF 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InGaS3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.13), 161 cm-1(0.33), 211 cm-1(0.63), 241 cm-1(1.0), 302 cm-1(0.64), 362 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12274", "output": "3.80 6.22 9.84\n90 101 90\nIn 0.334 0.503 0.668\nIn 0.666 0.003 0.332\nGa 0.886 0.056 0.773\nGa 0.114 0.556 0.227\nS 0.899 0.696 0.798\nS 0.101 0.196 0.202\nS 0.564 0.708 0.127\nS 0.436 0.208 0.873\nS 0.780 0.242 0.560\nS 0.220 0.742 0.440"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 1307 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29590", "output": "3.56 4.75 4.94\n90 90 108\nB 0.858 0.358 0.357\nB 0.142 0.642 0.643\nB 0.642 0.142 0.857\nB 0.358 0.858 0.143\nN 0.158 0.657 0.344\nN 0.658 0.157 0.156\nN 0.842 0.343 0.656\nN 0.342 0.843 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2SeS.\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-29141", "output": "3.41 3.41 27.13\n90 90 120\nTe 0.333 0.666 0.812\nTe 0.667 0.334 -0.056\nTe 0.667 0.334 0.082\nTe 0.333 0.666 0.674\nMo 0.334 0.667 0.013\nMo 0.334 0.667 0.489\nMo 0.666 0.333 0.258\nMo 0.666 0.332 0.743\nSe 0.667 0.334 0.428\nSe 0.667 0.334 0.550\nS 0.333 0.666 0.313\nS 0.333 0.666 0.202"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Dy2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.73), 452 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7767", "output": "3.67 3.67 5.83\n90 90 120\nDy 0.667 0.333 0.751\nDy 0.333 0.667 0.249\nO 0.667 0.333 0.354\nO 0.333 0.667 0.646\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeSbO4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 241 cm-1(0.44), 462 cm-1(0.38), 513 cm-1(0.39), 603 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46861", "output": "5.58 5.58 5.58\n72 107 66\nFe 0.742 0.758 0.500\nFe 0.492 0.508 0.000\nSb 0.252 0.248 0.500\nSb 0.002 0.998 0.000\nO 0.071 0.739 0.809\nO 0.551 0.258 0.810\nO 0.511 0.798 0.691\nO -0.008 0.318 0.690\nO 0.511 0.179 0.309\nO -0.008 0.699 0.310\nO 0.452 0.739 0.191\nO 0.932 0.258 0.190"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiMnO4.\nThe space group number is: 119.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.43), 422 cm-1(1.0), 462 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43226", "output": "5.41 5.41 5.41\n139 139 58\nTi 0.750 0.250 0.500\nMn 0.000 0.000 0.000\nO 0.538 0.038 0.500\nO 0.201 0.201 -0.000\nO 0.962 0.462 0.500\nO 0.799 0.799 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnC2N2.\nThe space group number is: 102.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.48), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29282", "output": "5.82 5.98 5.98\n90 90 90\nZn 0.259 0.250 0.250\nZn 0.759 0.750 0.750\nC 0.443 0.051 0.449\nC 0.443 0.449 0.051\nC 0.943 0.949 0.949\nC 0.943 0.551 0.551\nN 0.053 0.064 0.064\nN 0.053 0.436 0.436\nN 0.553 0.564 0.936\nN 0.553 0.936 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VF8.\nThe space group number is: 21.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.89), 221 cm-1(0.36), 312 cm-1(0.11), 513 cm-1(0.78), 543 cm-1(0.77), 613 cm-1(1.0), 643 cm-1(0.57), 693 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47331", "output": "5.19 5.19 6.19\n90 90 114\nLi -0.000 0.500 0.165\nLi 0.500 0.500 0.000\nLi 0.500 0.000 0.835\nV 0.500 0.500 0.500\nF 0.294 0.706 0.500\nF 0.296 0.704 0.000\nF 0.289 0.259 0.709\nF 0.259 0.289 0.291\nF 0.741 0.711 0.291\nF 0.711 0.741 0.709\nF 0.704 0.296 0.000\nF 0.706 0.294 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3As.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 161 cm-1(0.75), 201 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4331", "output": "5.06 5.06 9.01\n90 90 120\nNa 0.333 0.667 0.080\nNa 0.667 0.333 0.580\nNa 0.000 0.000 0.750\nNa 0.000 0.000 0.250\nNa 0.333 0.667 0.420\nNa 0.667 0.333 0.920\nAs 0.667 0.333 0.250\nAs 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.81), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78583", "output": "4.40 4.40 4.40\n60 60 60\nNa 0.000 0.000 0.000\nBe 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.07), 271 cm-1(1.0), 402 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26419", "output": "3.98 3.98 9.31\n90 90 90\nNd 0.000 0.000 0.000\nBi 0.500 0.500 0.725\nBi 0.500 0.500 0.275\nBr 0.000 0.000 0.500\nO 0.500 0.000 0.157\nO 0.000 0.500 0.157\nO 0.000 0.500 0.843\nO 0.500 0.000 0.843"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTaO3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.39), 191 cm-1(1.0), 492 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50006", "output": "4.07 4.07 4.07\n89 89 89\nRb 0.024 0.024 0.024\nTa 0.516 0.516 0.516\nO 0.034 0.531 0.531\nO 0.531 0.034 0.531\nO 0.531 0.531 0.034"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.42), 181 cm-1(0.5), 251 cm-1(1.0), 472 cm-1(0.6), 523 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26752", "output": "10.25 10.25 5.80\n90 90 120\nPr 0.767 0.125 0.733\nPr 0.642 0.767 0.233\nPr 0.358 0.233 0.733\nPr 0.125 0.358 0.233\nPr 0.875 0.642 0.733\nPr 0.233 0.875 0.233\nCu 0.000 0.000 0.211\nCu 0.000 0.000 0.711\nSi 0.333 0.667 0.817\nSi 0.667 0.333 0.317\nS 0.413 0.525 0.959\nS 0.912 0.748 0.220\nS 0.112 0.587 0.959\nS 0.252 0.165 0.220\nS 0.165 0.912 0.720\nS 0.475 0.888 0.959\nS 0.525 0.112 0.459\nS 0.888 0.413 0.459\nS 0.835 0.088 0.220\nS 0.333 0.667 0.452\nS 0.088 0.252 0.720\nS 0.587 0.475 0.459\nS 0.667 0.333 0.952\nS 0.748 0.835 0.720"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiYF4.\nThe space group number is: 88.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.33), 201 cm-1(0.3), 241 cm-1(0.27), 281 cm-1(0.44), 322 cm-1(0.68), 362 cm-1(0.69), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34591", "output": "5.18 5.18 6.52\n113 113 90\nLi 0.375 0.125 0.750\nLi 0.625 0.875 0.250\nY 0.125 0.375 0.250\nY 0.875 0.625 0.750\nF 0.457 0.764 0.588\nF 0.264 0.631 0.088\nF 0.869 0.676 0.412\nF 0.824 0.957 0.088\nF 0.543 0.236 0.412\nF 0.131 0.324 0.588\nF 0.176 0.043 0.912\nF 0.736 0.369 0.912"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InN.\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-17700", "output": "3.56 3.56 3.56\n60 60 59\nIn 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: LiMgP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 342 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22540", "output": "4.24 4.24 4.24\n60 60 60\nLi 0.750 0.750 0.750\nMg 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2W3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.14), 201 cm-1(0.13), 261 cm-1(0.38), 322 cm-1(0.58), 432 cm-1(0.48), 452 cm-1(0.7), 492 cm-1(0.32), 533 cm-1(1.0), 563 cm-1(0.26), 693 cm-1(0.57), 734 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27655", "output": "5.82 5.82 10.57\n90 90 120\nZn 0.667 0.333 0.963\nZn 0.333 0.667 0.463\nZn 0.667 0.333 0.574\nZn 0.333 0.667 0.074\nW 0.183 0.365 0.757\nW 0.817 0.183 0.257\nW 0.365 0.183 0.257\nW 0.817 0.635 0.257\nW 0.635 0.817 0.757\nW 0.183 0.817 0.757\nO 0.485 0.515 0.629\nO 0.971 0.485 0.129\nO 0.333 0.667 0.894\nO 0.000 0.000 0.162\nO 0.000 0.000 0.662\nO 0.515 0.485 0.129\nO 0.029 0.515 0.629\nO 0.167 0.833 0.352\nO 0.167 0.334 0.352\nO 0.334 0.167 0.852\nO 0.833 0.167 0.852\nO 0.485 0.971 0.629\nO 0.666 0.833 0.352\nO 0.833 0.666 0.852\nO 0.515 0.029 0.129\nO 0.667 0.333 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAuSe.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.61), 111 cm-1(0.89), 141 cm-1(0.65), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3063", "output": "5.16 5.16 6.85\n90 90 102\nK 0.364 0.636 0.750\nK 0.636 0.364 0.250\nAu 0.000 0.000 0.000\nAu 0.000 0.000 0.500\nSe 0.781 0.219 0.750\nSe 0.219 0.781 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-15940", "output": "3.99 3.99 7.14\n90 90 120\nNa 0.667 0.333 0.230\nMn 0.000 0.000 0.665\nSe 0.000 0.000 0.985\nSe 0.333 0.667 0.519"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCuO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(1.0), 603 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2262", "output": "3.23 3.23 11.47\n90 90 120\nSc 0.000 0.000 0.000\nSc 0.000 0.000 0.500\nCu 0.667 0.333 0.750\nCu 0.333 0.667 0.250\nO 0.333 0.667 0.411\nO 0.667 0.333 0.911\nO 0.333 0.667 0.089\nO 0.667 0.333 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBr2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.49), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1930", "output": "3.70 3.70 6.22\n90 90 120\nFe 0.000 0.000 0.000\nBr 0.667 0.333 0.758\nBr 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Pd.\nThe space group number is: 15.\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-3978", "output": "4.55 4.55 5.86\n106 111 98\nP 0.023 0.064 0.335\nP 0.230 0.689 0.165\nP 0.770 0.311 0.835\nP 0.977 0.936 0.665\nPd 0.500 0.500 0.500\nPd 0.500 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTe.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.37), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9097", "output": "9.49 9.49 6.46\n90 90 120\nK 0.655 0.000 0.000\nK 0.345 0.345 0.000\nK 0.000 0.655 0.000\nK 0.322 0.000 0.500\nK 0.678 0.678 0.500\nK 0.000 0.322 0.500\nTe 0.000 0.000 0.220\nTe 0.000 0.000 0.780\nTe 0.333 0.667 0.278\nTe 0.333 0.667 0.722\nTe 0.667 0.333 0.722\nTe 0.667 0.333 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCr2F10.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.26), 231 cm-1(0.19), 312 cm-1(0.33), 503 cm-1(0.8), 543 cm-1(0.68), 603 cm-1(1.0), 693 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10919", "output": "5.46 5.46 7.41\n69 69 72\nCa 0.458 0.542 0.250\nCr 0.010 0.010 0.991\nCr 0.990 0.990 0.509\nF 0.812 0.733 0.625\nF 0.267 0.188 0.875\nF 0.176 0.264 0.378\nF 0.736 0.824 0.122\nF 0.925 0.075 0.750\nF 0.080 0.920 0.250\nF 0.762 0.309 0.038\nF 0.691 0.238 0.462\nF 0.245 0.694 0.978\nF 0.306 0.755 0.522"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbHO3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.24), 111 cm-1(0.18), 181 cm-1(0.23), 221 cm-1(0.32), 302 cm-1(0.22), 332 cm-1(0.2), 392 cm-1(0.44), 472 cm-1(0.21), 573 cm-1(1.0), 663 cm-1(0.35), 704 cm-1(0.84), 814 cm-1(0.27), 925 cm-1(0.49), 1126 cm-1(0.07), 1226 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50996", "output": "6.70 6.70 6.66\n109 109 108\nNb 0.023 0.987 0.474\nNb 0.495 0.968 0.981\nNb 0.556 0.531 0.513\nNb 0.992 0.463 0.977\nH 0.839 0.283 0.458\nH 0.208 0.649 0.458\nH 0.476 0.319 0.773\nH 0.248 0.199 0.043\nO 0.614 0.794 0.804\nO 0.394 0.219 0.177\nO 0.703 0.289 0.970\nO 0.315 0.728 0.023\nO 0.352 0.296 0.618\nO 0.224 0.894 0.681\nO 0.222 0.532 0.331\nO 0.813 0.474 0.670\nO 0.004 0.796 0.190\nO 0.822 0.137 0.328\nO 0.724 0.733 0.418\nO 0.045 0.213 0.821"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3NiP4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 291 cm-1(0.35), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2790", "output": "5.22 5.22 6.41\n114 114 90\nSi 0.250 0.750 0.500\nSi 0.500 0.500 0.000\nSi 0.750 0.250 0.500\nNi 0.000 0.000 0.000\nP 0.640 0.123 0.763\nP 0.123 0.640 0.763\nP 0.877 0.877 0.237\nP 0.360 0.360 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Fe4O3F5.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 231 cm-1(0.29), 291 cm-1(1.0), 352 cm-1(0.41), 432 cm-1(0.46), 462 cm-1(0.37), 563 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48871", "output": "4.80 4.80 5.88\n90 90 95\nFe 0.990 0.990 0.000\nFe 0.028 0.028 0.500\nFe 0.491 0.491 0.232\nFe 0.491 0.491 0.768\nO 0.288 0.288 0.000\nO 0.321 0.321 0.500\nO 0.695 0.695 0.000\nF 0.198 0.798 0.252\nF 0.198 0.798 0.748\nF 0.705 0.705 0.500\nF 0.798 0.198 0.748\nF 0.798 0.198 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMg2Sb2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.33), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2997", "output": "4.73 4.73 7.83\n90 90 120\nSr 0.000 0.000 0.000\nMg 0.667 0.333 0.372\nMg 0.333 0.667 0.628\nSb 0.333 0.667 0.256\nSb 0.667 0.333 0.744"}, {"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(0.44), 231 cm-1(1.0), 261 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28938", "output": "3.44 3.44 36.08\n90 89 120\nTe 0.333 0.667 0.719\nTe 0.667 0.333 0.414\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.615\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.466\nW 0.667 0.333 0.275\nW 0.667 0.333 0.667\nSe 0.333 0.667 0.320\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.140\nSe 0.333 0.667 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UH2O4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.21), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29796", "output": "4.16 7.24 7.24\n33 57 57\nU 0.024 0.967 0.028\nH 0.493 0.925 0.597\nH 0.556 0.398 0.070\nO 0.373 0.781 0.847\nO 0.676 0.148 0.214\nO 0.524 0.967 0.028\nO 0.024 0.462 0.533"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSbP2S6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.55), 101 cm-1(0.54), 211 cm-1(0.18), 271 cm-1(0.78), 412 cm-1(0.23), 482 cm-1(0.78), 523 cm-1(0.34), 573 cm-1(0.66), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57140", "output": "6.54 7.48 9.35\n90 92 90\nNa 0.306 0.548 0.499\nNa 0.694 0.048 0.501\nSb 0.190 0.264 0.016\nSb 0.810 0.764 0.984\nP 0.314 0.830 0.185\nP 0.185 0.048 0.322\nP 0.815 0.548 0.678\nP 0.686 0.330 0.815\nS 0.425 0.240 0.722\nS 0.911 0.135 0.822\nS 0.575 0.740 0.278\nS 0.089 0.635 0.178\nS 0.066 0.628 0.807\nS 0.934 0.128 0.193\nS 0.875 0.441 0.492\nS 0.125 0.941 0.508\nS 0.649 0.448 0.015\nS 0.351 0.948 0.985\nS 0.400 0.244 0.305\nS 0.600 0.744 0.695"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 191 cm-1(0.49), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7775", "output": "3.88 3.88 6.58\n90 90 120\nCa 0.000 0.000 0.000\nCa 0.667 0.333 0.661\nCa 0.333 0.667 0.339\nN 0.667 0.333 0.236\nN 0.333 0.667 0.764"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaC2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 291 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7816", "output": "3.89 3.89 7.36\n75 75 64\nCa 0.825 0.175 0.250\nCa 0.175 0.825 0.750\nC 0.142 0.423 0.440\nC 0.577 0.858 0.060\nC 0.423 0.142 0.940\nC 0.858 0.577 0.560"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMnF4.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.14), 151 cm-1(0.33), 191 cm-1(1.0), 261 cm-1(0.52), 291 cm-1(0.34), 332 cm-1(0.67), 382 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34642", "output": "4.29 5.98 7.81\n90 105 90\nBa 0.847 0.952 0.694\nBa 0.153 0.452 0.306\nMn 0.414 0.495 0.827\nMn 0.586 0.995 0.173\nF 0.922 0.513 0.843\nF 0.078 0.013 0.157\nF 0.463 0.840 0.927\nF 0.537 0.340 0.073\nF 0.702 0.198 0.403\nF 0.298 0.698 0.597\nF 0.670 0.721 0.340\nF 0.330 0.221 0.660"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HBr.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.88), 281 cm-1(0.63), 342 cm-1(1.0), 573 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8757", "output": "5.25 5.40 6.19\n90 90 90\nH 0.940 0.443 0.750\nH 0.440 0.057 0.250\nH 0.560 0.557 0.250\nH 0.060 0.943 0.750\nBr 0.257 0.752 0.750\nBr 0.743 0.252 0.750\nBr 0.757 0.748 0.250\nBr 0.243 0.248 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeO3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 312 cm-1(0.72), 864 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12065", "output": "3.76 3.76 11.05\n90 90 120\nTe 0.667 0.333 0.750\nTe 0.333 0.667 0.250\nO 0.333 0.667 0.413\nO 0.667 0.333 0.913\nO 0.667 0.333 0.587\nO 0.333 0.667 0.087\nO 0.000 0.000 0.250\nO 0.000 0.000 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe space group number is: 111.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 372 cm-1(0.37), 442 cm-1(1.0), 513 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48128", "output": "4.25 4.25 4.98\n90 90 90\nLi 0.500 0.000 0.500\nLi 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nF 0.241 0.241 0.721\nF 0.759 0.241 0.279\nF 0.759 0.759 0.721\nF 0.241 0.759 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPbF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.32), 241 cm-1(0.06), 322 cm-1(0.07), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22613", "output": "5.66 5.66 5.66\n54 54 54\nNi 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nF 0.384 0.014 0.820\nF 0.014 0.820 0.384\nF 0.180 0.616 0.986\nF 0.986 0.180 0.616\nF 0.616 0.986 0.180\nF 0.820 0.384 0.014"}, {"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: 181 cm-1(0.17), 241 cm-1(0.23), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28833", "output": "3.41 3.41 38.65\n89 90 120\nTe 0.333 0.667 0.706\nTe 0.667 0.333 0.421\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.609\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.094\nW 0.333 0.667 0.470\nW 0.667 0.333 0.658\nSe 0.667 0.333 0.051\nSe 0.667 0.333 0.137\nS 0.333 0.667 0.321\nS 0.333 0.667 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2O3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 583 cm-1(0.08), 683 cm-1(0.17), 754 cm-1(0.12), 814 cm-1(1.0), 834 cm-1(0.93), 975 cm-1(0.35), 1226 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57876", "output": "4.16 4.56 4.56\n118 90 90\nB 0.568 0.325 0.995\nB 0.068 0.675 0.005\nB 0.068 0.005 0.675\nB 0.568 0.995 0.325\nO 0.501 0.246 0.246\nO 0.001 0.754 0.754\nO 0.418 0.661 0.079\nO 0.918 0.339 0.921\nO 0.918 0.921 0.339\nO 0.418 0.079 0.661"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSnN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.07), 382 cm-1(1.0), 472 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7746", "output": "3.37 3.37 10.88\n90 90 120\nNa 0.667 0.333 0.756\nNa 0.333 0.667 0.256\nSn 0.000 0.000 0.500\nSn 0.000 0.000 -0.000\nN 0.667 0.333 0.399\nN 0.333 0.667 0.899"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeN3ClO3.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 1829 cm-1(1.0), 1920 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31882", "output": "7.13 7.13 5.98\n90 90 120\nFe 0.333 0.667 0.789\nFe 0.667 0.333 0.289\nN 0.793 0.207 0.184\nN 0.586 0.793 0.684\nN 0.207 0.793 0.684\nN 0.414 0.207 0.184\nN 0.793 0.586 0.184\nN 0.207 0.414 0.684\nCl 0.333 0.667 0.165\nCl 0.667 0.333 0.665\nO 0.865 0.135 0.057\nO 0.135 0.270 0.557\nO 0.135 0.865 0.557\nO 0.270 0.135 0.057\nO 0.730 0.865 0.557\nO 0.865 0.730 0.057"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4CO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.13), 392 cm-1(0.7), 482 cm-1(0.17), 543 cm-1(0.38), 673 cm-1(0.24), 965 cm-1(1.0), 985 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34240", "output": "4.36 5.01 5.01\n78 64 64\nLi 0.496 0.158 0.501\nLi 0.155 0.842 0.499\nLi 0.408 0.499 0.842\nLi 0.749 0.501 0.158\nC 0.952 0.500 0.500\nO 0.271 0.501 0.248\nO 0.634 0.752 0.499\nO 0.020 0.499 0.752\nO 0.885 0.248 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0), 653 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58383", "output": "3.63 3.63 3.63\n90 90 90\nAl 0.000 0.000 0.000\nF 0.000 0.000 0.500\nF 0.000 0.500 0.000\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe space group number is: 42.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 332 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14999", "output": "3.36 3.36 11.28\n85 81 60\nNb 0.078 0.845 0.000\nS 0.815 0.512 0.859\nS 0.674 0.512 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiC.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 744 cm-1(0.57), 774 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8118", "output": "3.10 3.10 5.09\n90 90 120\nSi 0.333 0.667 0.500\nSi 0.667 0.333 1.000\nC 0.333 0.667 0.875\nC 0.667 0.333 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiSbO3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.12), 191 cm-1(1.0), 221 cm-1(0.48), 241 cm-1(0.36), 432 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30197", "output": "6.94 5.64 6.12\n60 126 117\nBi 0.879 0.127 0.606\nBi 0.121 0.873 0.394\nSb 0.618 0.351 0.918\nSb 0.382 0.649 0.082\nO 0.047 0.772 0.740\nO 0.504 0.981 0.796\nO 0.248 0.456 0.751\nO 0.752 0.544 0.249\nO 0.496 0.019 0.204\nO 0.953 0.228 0.260"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As2O3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.07), 302 cm-1(0.08), 452 cm-1(0.35), 492 cm-1(0.77), 533 cm-1(1.0), 573 cm-1(0.86), 593 cm-1(0.88), 744 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4361", "output": "8.10 4.58 10.76\n90 124 90\nAs 0.559 0.793 0.878\nAs 0.441 0.293 0.622\nAs 0.441 0.207 0.122\nAs 0.559 0.707 0.378\nAs 0.918 0.330 0.805\nAs 0.082 0.830 0.695\nAs 0.082 0.670 0.195\nAs 0.918 0.170 0.305\nO 0.043 0.056 0.214\nO 0.957 0.556 0.286\nO 0.407 0.855 0.183\nO 0.593 0.355 0.317\nO 0.593 0.145 0.817\nO 0.666 0.366 0.627\nO 0.334 0.634 0.373\nO 0.666 0.134 0.127\nO 0.043 0.444 0.714\nO 0.334 0.866 0.873\nO 0.407 0.645 0.683\nO 0.957 0.944 0.786"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\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-28422", "output": "3.26 3.26 12.98\n89 90 120\nMo 0.333 0.667 0.051\nW 0.667 0.333 0.551\nSe 0.666 0.334 0.920\nSe 0.666 0.334 0.182\nS 0.334 0.666 0.671\nS 0.334 0.666 0.431"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.58), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28831", "output": "3.39 3.39 36.21\n90 90 120\nTe 0.667 0.334 0.416\nTe 0.667 0.334 0.521\nMo 0.333 0.666 0.097\nMo 0.667 0.333 0.278\nMo 0.667 0.334 0.660\nW 0.333 0.667 0.469\nSe 0.333 0.667 0.323\nSe 0.334 0.667 0.705\nSe 0.666 0.333 0.052\nSe 0.666 0.333 0.143\nSe 0.333 0.666 0.232\nSe 0.334 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMgP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 342 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40798", "output": "4.25 4.25 4.25\n60 60 60\nLi 0.500 0.500 0.500\nMg 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbTl3Se4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 302 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35541", "output": "6.87 6.87 6.87\n109 109 109\nNb 0.000 0.000 0.000\nTl 0.500 0.500 -0.000\nTl 0.500 0.000 0.500\nTl 0.000 0.500 0.500\nSe 0.647 0.647 0.647\nSe 0.353 -0.000 -0.000\nSe -0.000 0.353 0.000\nSe 0.000 0.000 0.353"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrGeO3.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.36), 181 cm-1(0.15), 271 cm-1(0.63), 322 cm-1(0.5), 372 cm-1(0.15), 482 cm-1(0.28), 704 cm-1(0.9), 754 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34507", "output": "6.94 6.94 5.81\n90 90 120\nSr 0.666 -0.000 0.500\nSr 0.334 0.334 0.500\nSr -0.000 0.666 0.500\nGe -0.000 0.274 0.000\nGe 0.726 0.726 0.000\nGe 0.274 -0.000 0.000\nO 0.000 0.751 0.000\nO 0.000 0.363 0.281\nO 0.637 0.637 0.719\nO 0.637 0.637 0.281\nO 0.363 0.000 0.719\nO 0.751 0.000 0.000\nO 0.000 0.363 0.719\nO 0.363 0.000 0.281\nO 0.249 0.249 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InI3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.33), 111 cm-1(0.35), 151 cm-1(1.0), 211 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32735", "output": "6.04 9.87 12.18\n107 90 90\nIn 0.002 0.791 0.949\nIn -0.002 0.209 0.051\nIn 0.498 0.791 0.449\nIn 0.502 0.209 0.551\nI 0.784 0.337 0.723\nI 0.256 0.001 0.625\nI 0.776 0.658 0.556\nI 0.284 0.663 0.777\nI 0.716 0.337 0.223\nI 0.744 -0.001 0.375\nI 0.276 0.342 0.944\nI 0.756 -0.001 0.875\nI 0.724 0.658 0.056\nI 0.216 0.663 0.277\nI 0.224 0.342 0.444\nI 0.244 0.001 0.125"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgO2.\nThe space group number is: 47.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.06), 251 cm-1(0.06), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36760", "output": "3.01 3.57 5.88\n90 90 90\nK 0.000 0.500 0.000\nAg 0.000 0.000 0.500\nO 0.500 0.000 0.730\nO 0.500 0.000 0.270"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoGeO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.09), 251 cm-1(0.3), 291 cm-1(0.3), 392 cm-1(0.29), 412 cm-1(0.26), 472 cm-1(0.91), 513 cm-1(0.54), 633 cm-1(1.0), 653 cm-1(0.84), 673 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48187", "output": "5.10 5.37 8.35\n90 128 90\nLi 0.503 0.834 0.003\nLi 0.503 0.166 0.503\nCo 0.996 0.164 0.999\nCo 0.996 0.836 0.499\nGe 0.750 0.671 0.753\nGe 0.750 0.329 0.253\nO 0.393 0.727 0.743\nO 0.089 0.164 0.471\nO 0.833 0.651 0.263\nO 0.671 0.177 0.037\nO 0.393 0.273 0.243\nO 0.089 0.836 0.971\nO 0.833 0.349 0.763\nO 0.671 0.823 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeO2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.09), 231 cm-1(0.89), 281 cm-1(0.2), 452 cm-1(1.0), 543 cm-1(0.25), 653 cm-1(0.8), 834 cm-1(0.23), 874 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57072", "output": "4.55 5.16 7.38\n90 90 90\nSe 0.744 0.500 0.003\nSe 0.874 0.000 0.381\nSe 0.256 0.500 0.503\nSe 0.126 0.000 0.881\nO 0.267 0.000 0.674\nO 0.149 0.251 0.336\nO 0.851 0.251 0.836\nO 0.610 0.500 0.458\nO 0.390 0.500 0.958\nO 0.149 0.749 0.336\nO 0.733 0.000 0.174\nO 0.851 0.749 0.836"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoF4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.55), 402 cm-1(0.86), 442 cm-1(1.0), 643 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30598", "output": "4.96 5.25 6.66\n111 124 89\nMo 0.950 0.535 0.972\nMo 0.508 0.037 0.976\nF 0.903 0.397 0.207\nF 0.572 0.154 0.728\nF 0.075 0.734 0.813\nF 0.132 0.229 0.810\nF 0.415 0.675 0.267\nF 0.509 0.182 0.277\nF 0.915 0.896 0.208\nF 0.505 0.654 0.729"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga3BN4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 482 cm-1(0.6), 573 cm-1(0.11), 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35152", "output": "4.31 4.31 4.31\n90 90 90\nGa 0.500 0.500 0.000\nGa 0.500 0.000 0.500\nGa 0.000 0.500 0.500\nB 0.000 0.000 0.000\nN 0.780 0.780 0.220\nN 0.780 0.220 0.780\nN 0.220 0.780 0.780\nN 0.220 0.220 0.220"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.06), 261 cm-1(0.06), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30515", "output": "4.06 5.98 6.44\n90 71 90\nK 0.289 0.250 0.422\nK 0.711 0.750 0.578\nAg 0.003 0.250 0.993\nAg 0.997 0.750 0.007\nO 0.111 0.993 0.778\nO 0.889 0.493 0.222\nO 0.111 0.507 0.778\nO 0.889 0.007 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.84), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29144", "output": "3.29 3.29 35.07\n90 90 120\nMo 0.333 0.667 0.093\nW 0.333 0.667 0.472\nW 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.331\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.424\nSe 0.667 0.333 0.141\nSe 0.667 0.333 0.520\nSe 0.333 0.667 0.234\nS 0.333 0.667 0.699\nS 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 332 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28403", "output": "3.26 3.26 21.42\n90 90 119\nW 0.333 0.667 0.151\nW 0.667 0.333 0.451\nSe 0.333 0.667 0.531\nSe 0.333 0.667 0.372\nS 0.667 0.333 0.078\nS 0.667 0.333 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBr3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.29), 131 cm-1(1.0), 171 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3915", "output": "4.13 6.67 9.19\n90 90 108\nNd 0.743 0.487 0.250\nNd 0.257 0.513 0.750\nBr 0.356 0.711 0.435\nBr 0.644 0.289 0.565\nBr 0.920 0.840 0.750\nBr 0.080 0.160 0.250\nBr 0.356 0.711 0.065\nBr 0.644 0.289 0.935"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaB2S4.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.25), 171 cm-1(0.11), 593 cm-1(0.77), 623 cm-1(0.49), 734 cm-1(0.29), 844 cm-1(1.0), 864 cm-1(0.84).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13081", "output": "6.06 6.67 8.57\n67 81 68\nBa 0.966 0.105 0.693\nBa 0.466 0.798 0.307\nB 0.556 0.548 0.960\nB 0.056 0.508 0.040\nB 0.872 0.132 0.267\nB 0.372 0.398 0.733\nS 0.741 0.722 0.970\nS 0.047 0.302 0.274\nS 0.426 0.286 0.568\nS 0.926 0.854 0.432\nS 0.674 0.217 0.095\nS 0.174 0.312 0.905\nS 0.547 0.575 0.726\nS 0.241 0.692 0.030"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2AlNO3.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 241 cm-1(0.33), 302 cm-1(0.68), 442 cm-1(0.64), 633 cm-1(0.07), 744 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35453", "output": "3.69 3.69 6.73\n105 105 90\nSm 0.519 0.519 0.038\nSm 0.808 0.808 0.616\nAl 0.157 0.157 0.314\nN 0.996 0.996 0.991\nO 0.171 0.671 0.341\nO 0.671 0.171 0.341\nO 0.332 0.332 0.663"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaAlH5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 241 cm-1(0.08), 583 cm-1(0.11), 673 cm-1(1.0), 754 cm-1(0.46), 774 cm-1(0.4), 824 cm-1(0.16), 874 cm-1(0.3), 995 cm-1(0.07), 1508 cm-1(0.59), 1548 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52004", "output": "4.43 4.95 12.21\n90 90 90\nCa 0.777 0.638 0.840\nCa 0.277 0.862 0.160\nCa 0.223 0.138 0.660\nCa 0.723 0.362 0.340\nAl 0.309 0.876 0.412\nAl 0.191 0.124 0.912\nAl 0.691 0.376 0.088\nAl 0.809 0.624 0.588\nH 0.473 0.130 0.484\nH 0.370 -0.092 0.825\nH 0.130 0.092 0.325\nH 0.398 0.377 0.183\nH 0.898 0.123 0.817\nH 0.027 0.870 0.984\nH 0.028 0.869 0.513\nH 0.870 0.592 0.175\nH 0.973 0.370 0.516\nH 0.674 -0.104 0.658\nH 0.174 0.604 0.342\nH 0.472 0.131 0.013\nH 0.528 0.631 0.487\nH 0.630 0.408 0.675\nH 0.826 0.104 0.158\nH -0.028 0.369 -0.013\nH 0.602 0.877 0.317\nH 0.527 0.630 0.016\nH 0.102 0.623 0.683\nH 0.326 0.396 0.842"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa2I6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.45), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49833", "output": "7.86 7.86 7.14\n90 90 120\nSr 0.000 0.000 0.000\nCa 0.667 0.333 0.500\nCa 0.333 0.667 0.500\nI 0.651 0.651 0.749\nI 0.349 0.349 0.251\nI 0.349 0.000 0.749\nI 0.651 -0.000 0.251\nI -0.000 0.651 0.251\nI 0.000 0.349 0.749"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29164", "output": "3.38 3.38 35.55\n89 90 119\nTe 0.333 0.667 0.713\nTe 0.333 0.667 0.607\nMo 0.333 0.667 0.097\nMo 0.333 0.667 0.465\nMo 0.667 0.333 0.660\nW 0.667 0.333 0.281\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 0.143\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: HfMgO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.33), 663 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36587", "output": "4.06 4.06 4.06\n90 90 90\nHf 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiSO3F.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.38), 352 cm-1(0.19), 422 cm-1(0.32), 452 cm-1(0.33), 523 cm-1(0.11), 583 cm-1(0.08), 724 cm-1(0.44), 1035 cm-1(0.26), 1196 cm-1(1.0), 1276 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14165", "output": "4.73 5.66 5.66\n96 88 91\nLi 0.000 0.808 0.808\nLi -0.000 0.192 0.192\nS 0.711 0.708 0.292\nS 0.289 0.292 0.708\nO 0.232 0.211 0.463\nO 0.768 0.463 0.211\nO 0.195 0.126 0.874\nO 0.805 0.874 0.126\nO 0.232 0.537 0.789\nO 0.768 0.789 0.537\nF 0.374 0.718 0.282\nF 0.626 0.282 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnPS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.09), 281 cm-1(0.26), 392 cm-1(0.63), 472 cm-1(0.59), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3153", "output": "5.72 5.72 6.08\n118 118 90\nLi 0.500 0.500 0.000\nZn 0.000 0.000 0.000\nP 0.250 0.750 0.500\nS 0.919 0.411 0.272\nS 0.589 0.646 0.728\nS 0.139 0.081 0.728\nS 0.354 0.861 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\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-28769", "output": "3.25 3.25 34.00\n90 90 119\nMo 0.333 0.667 0.089\nMo 0.667 0.333 0.284\nW 0.333 0.667 0.474\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.334\nSe 0.666 0.333 0.039\nSe 0.666 0.333 0.139\nSe 0.333 0.667 0.234\nS 0.334 0.667 0.702\nS 0.667 0.333 0.428\nS 0.667 0.333 0.519\nS 0.334 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge2N2O.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.08), 332 cm-1(0.14), 402 cm-1(0.18), 492 cm-1(0.06), 573 cm-1(0.09), 714 cm-1(0.93), 734 cm-1(1.0), 814 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40491", "output": "3.10 4.73 8.99\n90 99 90\nGe 0.441 0.733 0.882\nGe 0.206 -0.013 0.412\nGe 0.794 0.487 0.588\nGe 0.559 0.233 0.118\nN 0.111 0.150 0.222\nN 0.280 0.279 0.559\nN 0.720 0.779 0.441\nN 0.889 0.650 0.778\nO 0.464 0.102 0.928\nO 0.536 0.602 0.072"}, {"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), 332 cm-1(0.15), 492 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30163", "output": "3.97 7.20 3.97\n106 60 106\nBi 0.594 0.782 0.594\nBi 0.406 0.218 0.406\nO 0.296 0.889 0.296\nO 0.704 0.111 0.704\nF 0.120 0.359 0.120\nF 0.880 0.641 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdO2.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 452 cm-1(1.0), 492 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27144", "output": "3.16 5.46 5.46\n67 73 73\nK 0.176 0.324 0.324\nK 0.824 0.676 0.676\nPd 0.000 0.000 0.000\nO 0.500 0.221 0.779\nO 0.500 0.779 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiAlF6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.14), 151 cm-1(0.19), 251 cm-1(0.26), 302 cm-1(0.16), 362 cm-1(0.57), 392 cm-1(0.63), 553 cm-1(1.0), 573 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21388", "output": "5.10 5.10 10.31\n90 90 119\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nLi 0.333 0.667 0.250\nLi 0.667 0.333 0.750\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750\nF 0.642 0.028 0.352\nF 0.358 0.386 0.852\nF 0.972 0.614 0.352\nF 0.386 0.028 0.148\nF 0.642 0.614 0.148\nF 0.028 0.386 0.648\nF 0.614 0.642 0.648\nF 0.028 0.642 0.852\nF 0.358 0.972 0.648\nF 0.972 0.358 0.148\nF 0.386 0.358 0.352\nF 0.614 0.972 0.852"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd2TeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 342 cm-1(1.0), 422 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2439", "output": "4.07 4.07 7.06\n106 106 90\nNd 0.659 0.659 0.318\nNd 0.341 0.341 0.682\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: MoSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.14), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28414", "output": "3.33 3.33 22.27\n90 90 120\nMo 0.667 0.333 0.451\nMo 0.333 0.667 0.156\nSe 0.333 0.667 0.526\nSe 0.667 0.333 0.231\nSe 0.333 0.667 0.376\nSe 0.667 0.333 0.081"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScIO.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0), 422 cm-1(0.5), 513 cm-1(0.16), 553 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12122", "output": "3.87 7.23 9.86\n93 101 90\nSc 0.299 0.384 0.598\nSc 0.699 0.117 0.399\nSc 0.701 0.616 0.402\nSc 0.301 0.883 0.601\nI 0.102 0.352 0.203\nI 0.417 0.156 0.834\nI 0.583 0.844 0.166\nI 0.898 0.648 0.797\nO 0.245 0.628 0.489\nO 0.756 0.880 0.511\nO 0.755 0.372 0.511\nO 0.244 0.120 0.489"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.11), 372 cm-1(0.23), 894 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34188", "output": "4.52 4.52 9.58\n90 90 120\nSi 0.500 -0.000 0.275\nSi 0.500 -0.000 0.725\nSi -0.000 0.500 0.059\nSi -0.000 0.500 0.608\nSi 0.500 0.500 0.941\nSi 0.500 0.500 0.392\nO 0.336 0.168 0.833\nO 0.832 0.168 0.167\nO 0.832 0.664 0.500\nO 0.168 0.336 0.500\nO 0.168 0.832 0.167\nO 0.664 0.832 0.833"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VClO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3753", "output": "3.34 3.77 7.81\n90 90 90\nV 0.500 0.000 0.617\nV 0.000 0.500 0.383\nCl 0.500 0.500 0.168\nCl 0.000 0.000 0.832\nO 0.000 0.000 0.451\nO 0.500 0.500 0.549"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaS3.\nThe space group number is: 18.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 101 cm-1(0.91), 161 cm-1(0.96), 241 cm-1(0.49), 422 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34573", "output": "5.07 8.47 10.07\n90 90 90\nBa 0.016 0.500 0.000\nBa 0.984 0.000 0.500\nBa 0.027 0.000 0.000\nBa 0.973 0.500 0.500\nS 0.470 0.245 0.492\nS 0.411 0.187 0.290\nS 0.530 0.255 0.992\nS 0.411 0.813 0.710\nS 0.589 0.687 0.210\nS 0.984 0.750 0.250\nS 0.016 0.250 0.250\nS 0.984 0.250 0.750\nS 0.530 0.745 0.008\nS 0.016 0.750 0.750\nS 0.470 0.755 0.508\nS 0.589 0.313 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3S4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0), 432 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28561", "output": "3.31 3.31 29.10\n90 90 119\nTe 0.333 0.666 0.413\nTe 0.333 0.666 0.281\nMo 0.333 0.667 0.115\nMo 0.333 0.667 0.579\nMo 0.667 0.333 0.347\nS 0.667 0.333 0.062\nS 0.667 0.333 0.526\nS 0.667 0.333 0.168\nS 0.667 0.333 0.631"}, {"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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29071", "output": "3.44 3.44 35.75\n90 90 120\nTe 0.333 0.667 0.337\nTe 0.667 0.334 0.030\nTe 0.667 0.334 0.134\nTe 0.333 0.667 0.233\nMo 0.334 0.667 0.082\nMo 0.667 0.334 0.285\nW 0.333 0.666 0.477\nW 0.666 0.333 0.659\nSe 0.333 0.666 0.705\nSe 0.667 0.333 0.431\nSe 0.667 0.333 0.523\nSe 0.333 0.666 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCu2S2.\nThe space group number is: 139.\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-8055", "output": "3.92 3.92 6.91\n106 106 89\nBa 0.000 0.000 0.000\nCu 0.250 0.750 0.500\nCu 0.750 0.250 0.500\nS 0.638 0.638 0.276\nS 0.362 0.362 0.724"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.49), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36592", "output": "3.83 3.83 3.83\n90 90 90\nMg 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2ZnGeO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.2), 332 cm-1(0.18), 422 cm-1(0.38), 452 cm-1(0.31), 663 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9789", "output": "5.38 5.63 8.97\n90 126 90\nNa 0.511 0.821 0.003\nNa 0.259 0.321 0.748\nNa 0.511 0.179 0.503\nNa 0.259 0.679 0.248\nZn 0.997 0.186 0.998\nZn 0.997 0.814 0.498\nGe 0.746 0.684 0.751\nGe 0.746 0.316 0.251\nO 0.391 0.296 0.226\nO 0.391 0.704 0.726\nO 0.677 0.796 0.543\nO 0.677 0.204 0.043\nO 0.038 0.845 0.955\nO 0.856 0.622 0.275\nO 0.856 0.378 0.775\nO 0.038 0.155 0.455"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAuC2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.09), 141 cm-1(0.3), 332 cm-1(1.0), 593 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7653", "output": "3.72 3.72 5.22\n90 90 90\nNa 0.500 0.500 0.500\nAu 0.000 0.000 0.000\nC 0.000 0.000 0.619\nC 0.000 0.000 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2S5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(1.0), 241 cm-1(0.29), 352 cm-1(0.2), 452 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4891", "output": "6.61 6.40 17.03\n90 90 90\nK 0.007 0.330 0.412\nK 0.993 0.830 0.088\nK 0.507 0.170 0.588\nK 0.493 0.670 0.912\nK 0.165 0.868 0.738\nK 0.835 0.368 0.762\nK 0.665 0.632 0.262\nK 0.335 0.132 0.238\nS 0.666 0.840 0.727\nS 0.887 0.323 0.125\nS 0.113 0.823 0.375\nS 0.366 0.802 0.450\nS 0.613 0.677 0.625\nS 0.634 0.302 0.050\nS 0.334 0.340 0.773\nS 0.387 0.177 0.875\nS 0.166 0.660 0.273\nS 0.908 0.007 0.900\nS 0.408 0.493 0.100\nS 0.592 0.993 0.400\nS 0.134 0.198 0.950\nS 0.092 0.507 0.600\nS 0.496 0.804 0.092\nS 0.504 0.304 0.408\nS 0.996 0.696 0.908\nS 0.004 0.196 0.592\nS 0.834 0.160 0.227\nS 0.866 0.698 0.550"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSiTe.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.94), 191 cm-1(1.0), 312 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11996", "output": "3.68 3.68 10.02\n90 90 90\nHf 0.750 0.750 0.790\nHf 0.250 0.250 0.210\nSi 0.750 0.250 0.000\nSi 0.250 0.750 0.000\nTe 0.250 0.250 0.653\nTe 0.750 0.750 0.347"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2HgS4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.1), 231 cm-1(0.32), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2382", "output": "5.58 5.58 6.50\n115 115 90\nGa 0.250 0.750 0.500\nGa 0.500 0.500 0.000\nHg 0.000 0.000 0.000\nS 0.864 0.871 0.278\nS 0.593 0.136 0.722\nS 0.129 0.586 0.722\nS 0.414 0.407 0.278"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaS2.\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-593", "output": "3.38 3.38 5.97\n90 90 119\nTa 0.000 0.000 0.000\nS 0.333 0.667 0.257\nS 0.667 0.333 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeH2O4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.39), 271 cm-1(0.22), 312 cm-1(0.13), 422 cm-1(0.16), 462 cm-1(0.3), 492 cm-1(0.33), 613 cm-1(0.25), 683 cm-1(1.0), 1085 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29801", "output": "5.93 4.91 5.28\n90 116 90\nTe -0.000 0.500 0.500\nTe 0.000 0.000 0.000\nH 0.398 0.259 0.807\nH 0.602 0.759 0.693\nH 0.602 0.741 0.193\nH 0.398 0.241 0.307\nO 0.341 0.362 0.626\nO 0.659 0.862 0.874\nO 0.659 0.638 0.374\nO 0.341 0.138 0.126\nO 0.884 0.183 0.635\nO 0.116 0.683 0.865\nO 0.116 0.817 0.365\nO 0.884 0.317 0.135"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-161", "output": "7.57 7.57 7.57\n35 35 35\nPb 0.000 0.000 0.000\nI 0.756 0.756 0.756\nI 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoSiO4.\nThe space group number is: 91.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.11), 392 cm-1(0.25), 472 cm-1(0.42), 593 cm-1(0.32), 613 cm-1(0.32), 693 cm-1(0.92), 714 cm-1(1.0), 844 cm-1(0.41), 884 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48228", "output": "5.55 5.55 7.82\n90 90 90\nLi 0.770 0.000 0.750\nLi 0.230 0.000 0.250\nLi 0.000 0.230 0.500\nLi 0.000 0.770 0.000\nCo 0.500 0.242 0.500\nCo 0.758 0.500 0.750\nCo 0.242 0.500 0.250\nCo 0.500 0.758 -0.000\nSi 0.255 0.745 0.625\nSi 0.745 0.745 0.375\nSi 0.255 0.255 0.875\nSi 0.745 0.255 0.125\nO 0.007 0.737 0.739\nO 0.993 0.737 0.261\nO 0.502 0.739 0.754\nO 0.498 0.739 0.246\nO 0.261 0.502 0.004\nO 0.739 0.502 -0.004\nO 0.261 0.498 0.496\nO 0.263 0.993 0.511\nO 0.498 0.261 0.254\nO 0.502 0.261 0.746\nO 0.993 0.263 0.239\nO 0.007 0.263 0.761\nO 0.737 0.007 0.011\nO 0.737 0.993 0.489\nO 0.739 0.498 0.504\nO 0.263 0.007 0.989"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoBrO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 312 cm-1(0.72), 382 cm-1(1.0), 462 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30162", "output": "4.14 3.82 8.96\n90 90 90\nHo 0.250 0.250 0.116\nHo 0.750 0.750 0.884\nBr 0.250 0.750 0.347\nBr 0.750 0.250 0.653\nO 0.250 0.750 0.974\nO 0.750 0.250 0.026"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2CO5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.33), 352 cm-1(0.29), 452 cm-1(0.18), 1377 cm-1(1.0), 1427 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8704", "output": "4.54 3.59 7.44\n103 107 90\nBi 0.695 0.695 0.389\nBi 0.016 0.016 0.033\nC 0.342 0.342 0.685\nO 0.437 0.437 0.873\nO 0.538 0.294 0.589\nO 0.588 0.088 0.176\nO 0.114 0.614 0.228\nO 0.051 0.294 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSnAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.4), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36303", "output": "6.13 6.13 7.43\n114 114 90\nMg 0.500 0.500 0.000\nMg 0.750 0.250 0.500\nSn 0.250 0.750 0.500\nSn 0.000 0.000 0.000\nAs 0.379 0.375 0.250\nAs 0.625 0.129 0.750\nAs 0.871 0.875 0.250\nAs 0.125 0.621 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 492 cm-1(0.5), 925 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12195", "output": "2.83 2.83 9.24\n72 89 120\nNi 0.997 -0.001 0.502\nNi -0.002 0.001 0.002\nO 0.735 0.474 0.394\nO 0.594 0.192 0.111\nO 0.260 0.524 0.611\nO 0.403 0.809 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAgTe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 131 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8532", "output": "6.53 6.53 7.95\n114 114 90\nIn 0.500 0.500 -0.000\nIn 0.750 0.250 0.500\nAg 0.000 0.000 0.000\nAg 0.250 0.750 0.500\nTe 0.368 0.375 0.250\nTe 0.125 0.632 0.750\nTe 0.625 0.118 0.750\nTe 0.882 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.26), 231 cm-1(0.16), 593 cm-1(0.15), 864 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34254", "output": "5.99 6.61 5.88\n116 120 89\nRb 0.019 0.583 0.374\nRb 0.184 0.164 0.760\nRb 0.424 0.836 0.240\nRb 0.644 0.417 0.625\nC 0.873 0.000 0.000\nO 0.136 0.168 0.245\nO 0.793 0.880 0.109\nO 0.684 0.121 0.890\nO 0.891 0.832 0.755"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 322 cm-1(0.24), 372 cm-1(0.63), 402 cm-1(0.3), 492 cm-1(0.14), 573 cm-1(0.61), 784 cm-1(1.0), 814 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10875", "output": "5.43 5.48 6.99\n90 90 90\nAl 0.933 0.000 0.124\nAl 0.567 0.500 0.624\nAl 0.067 0.500 0.876\nAl 0.433 0.000 0.376\nAg 0.447 0.997 0.862\nAg 0.553 0.497 0.138\nAg 0.053 0.497 0.362\nAg 0.947 0.997 0.638\nO 0.382 0.564 0.829\nO 0.618 0.064 0.171\nO 0.118 0.064 0.329\nO 0.882 0.564 0.671\nO 0.468 0.686 0.432\nO 0.968 0.686 0.068\nO 0.032 0.186 0.932\nO 0.532 0.186 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaN.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(0.6), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30", "output": "3.21 3.21 5.24\n90 90 120\nGa 0.333 0.667 0.501\nGa 0.667 0.333 0.001\nN 0.333 0.667 0.124\nN 0.667 0.333 0.624"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaH4O3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.52), 191 cm-1(0.84), 211 cm-1(0.94), 281 cm-1(0.68), 563 cm-1(0.74), 633 cm-1(0.78), 814 cm-1(0.17), 985 cm-1(0.1), 1055 cm-1(1.0), 1709 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12575", "output": "3.94 6.32 6.90\n90 90 90\nBa 0.000 0.647 0.753\nBa 0.000 0.353 0.253\nH 0.500 0.303 0.611\nH 0.500 0.697 0.111\nH 0.500 0.985 0.582\nH 0.500 0.015 0.082\nH 0.202 0.125 0.810\nH 0.798 0.875 0.310\nH 0.202 0.875 0.310\nH 0.798 0.125 0.810\nO 0.000 0.205 0.865\nO 0.500 0.565 0.037\nO 0.500 0.972 0.724\nO 0.500 0.028 0.224\nO 0.000 0.795 0.365\nO 0.500 0.435 0.537"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36873", "output": "3.74 3.74 3.74\n60 60 60\nB 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: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.45), 231 cm-1(1.0), 261 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29187", "output": "3.40 3.40 35.93\n90 90 119\nTe 0.333 0.667 0.336\nTe 0.333 0.667 0.709\nTe 0.333 0.667 0.232\nTe 0.333 0.667 0.604\nMo 0.333 0.667 0.092\nMo 0.667 0.333 0.284\nW 0.333 0.667 0.470\nW 0.667 0.333 0.657\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.138\nS 0.667 0.333 0.428\nS 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcOF.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 342 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31168", "output": "4.21 4.21 4.21\n60 60 60\nAc 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: ErClO.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.25), 251 cm-1(0.1), 312 cm-1(0.65), 392 cm-1(1.0), 472 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12167", "output": "4.13 8.26 3.73\n90 90 90\nEr 0.000 0.126 0.500\nEr 0.500 0.874 0.000\nCl 0.000 0.354 0.000\nCl 0.500 0.646 0.500\nO 0.000 0.968 0.000\nO 0.500 0.032 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSnPd.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.35), 181 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1756", "output": "4.49 4.49 4.49\n60 60 60\nHf 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3As4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(1.0), 412 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56593", "output": "5.38 5.38 5.38\n90 90 90\nSi 0.000 0.000 0.000\nSi 0.000 0.500 0.500\nSi 0.500 0.000 0.500\nAs 0.721 0.721 0.779\nAs 0.279 0.279 0.779\nAs 0.721 0.279 0.221\nAs 0.279 0.721 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2C2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.15), 271 cm-1(0.81), 472 cm-1(0.22), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8206", "output": "3.39 3.39 5.82\n90 90 120\nMg 0.000 0.000 0.000\nAl 0.333 0.667 0.349\nAl 0.667 0.333 0.651\nC 0.667 0.333 0.270\nC 0.333 0.667 0.730"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2YSbO5.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.19), 231 cm-1(1.0), 271 cm-1(0.63), 291 cm-1(0.68), 322 cm-1(0.53), 392 cm-1(0.43), 472 cm-1(0.14), 633 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9938", "output": "6.06 5.94 8.41\n110 107 90\nCa 0.787 0.363 0.745\nCa 0.620 0.134 0.227\nCa 0.120 0.596 0.227\nCa 0.287 0.885 0.745\nY 0.683 0.734 0.476\nY 0.183 0.245 0.476\nSb 0.479 0.502 -0.000\nSb -0.021 -0.000 -0.000\nO 0.610 0.170 0.910\nO 0.792 0.685 0.040\nO 0.415 0.399 0.370\nO 0.884 0.758 0.746\nO 0.352 0.916 0.482\nO 0.384 0.491 0.746\nO 0.852 0.069 0.482\nO 0.110 0.243 0.910\nO 0.915 0.473 0.370\nO 0.292 0.857 0.040"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: WS2.\nThe space group number is: 187.\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-78795", "output": "3.19 3.19 16.19\n90 90 60\nW 0.333 0.333 0.208\nS 0.667 0.667 0.110\nS 0.667 0.667 0.305"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThBrN.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 543 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3939", "output": "4.13 4.13 7.55\n90 90 90\nTh 0.000 0.500 0.848\nTh 0.500 0.000 0.152\nBr 0.500 0.000 0.631\nBr 0.000 0.500 0.369\nN 0.000 0.000 0.000\nN 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbSBr.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(1.0), 121 cm-1(0.21), 191 cm-1(0.71), 251 cm-1(0.28), 302 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5191", "output": "3.98 8.33 9.85\n90 90 90\nSb 0.262 0.623 0.367\nSb 0.762 0.377 0.633\nSb 0.762 0.877 0.867\nSb 0.262 0.123 0.133\nS 0.762 0.663 0.548\nS 0.762 0.163 0.952\nS 0.262 0.837 0.048\nS 0.262 0.337 0.452\nBr 0.762 0.487 0.175\nBr 0.762 0.987 0.325\nBr 0.262 0.013 0.675\nBr 0.262 0.513 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoC4O4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.14), 533 cm-1(0.08), 1869 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11719", "output": "5.58 5.58 5.58\n89 90 89\nLi 0.000 1.000 0.000\nCo 0.500 0.500 0.500\nC 0.319 0.681 0.681\nC 0.681 0.681 0.319\nC 0.319 0.319 0.319\nC 0.681 0.319 0.681\nO 0.197 0.803 0.803\nO 0.197 0.197 0.197\nO 0.803 0.803 0.197\nO 0.803 0.197 0.803"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Pd3S4.\nThe space group number is: 69.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.42), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3159", "output": "6.20 6.20 7.29\n102 102 119\nRb 0.843 0.843 0.685\nRb 0.157 0.157 0.315\nPd 0.500 -0.000 -0.000\nPd 0.500 0.500 -0.000\nPd 0.000 0.500 0.000\nS 0.214 0.550 0.765\nS 0.450 0.786 0.235\nS 0.550 0.214 0.765\nS 0.786 0.450 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSe.\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-78422", "output": "3.87 3.87 3.87\n60 60 60\nMg 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: WSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 291 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-75", "output": "3.33 3.33 13.23\n90 90 120\nW 0.667 0.333 0.250\nW 0.333 0.667 0.750\nSe 0.333 0.667 0.123\nSe 0.667 0.333 0.623\nSe 0.333 0.667 0.377\nSe 0.667 0.333 0.877"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3SbSe3.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.6), 151 cm-1(0.49), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49344", "output": "9.74 9.74 9.74\n90 90 90\nK 0.822 0.178 0.678\nK 0.186 0.314 0.686\nK 0.314 0.686 0.186\nK 0.686 0.186 0.314\nK 0.814 0.814 0.814\nK 0.425 0.075 0.925\nK 0.075 0.925 0.425\nK 0.925 0.425 0.075\nK 0.575 0.575 0.575\nK 0.678 0.822 0.178\nK 0.178 0.678 0.822\nK 0.322 0.322 0.322\nSb 0.968 0.532 0.468\nSb 0.532 0.468 0.968\nSb 0.468 0.968 0.532\nSb 0.032 0.032 0.032\nSe 0.223 0.608 0.499\nSe 0.777 0.108 0.001\nSe 0.999 0.277 0.392\nSe 0.723 0.892 0.501\nSe 0.108 0.001 0.777\nSe 0.501 0.723 0.892\nSe 0.001 0.777 0.108\nSe 0.392 0.999 0.277\nSe 0.499 0.223 0.608\nSe 0.892 0.501 0.723\nSe 0.608 0.499 0.223\nSe 0.277 0.392 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgHOF.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.89), 302 cm-1(0.68), 492 cm-1(1.0), 1106 cm-1(0.48), 1216 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12571", "output": "4.98 6.04 6.97\n90 90 90\nHg 0.254 0.493 0.141\nHg 0.754 0.007 0.859\nHg 0.746 -0.007 0.359\nHg 0.246 0.507 0.641\nH 0.644 0.509 0.394\nH 0.144 0.991 0.606\nH 0.356 0.009 0.106\nH 0.856 0.491 0.894\nO 0.466 0.598 0.391\nO 0.034 0.402 0.891\nO 0.534 0.098 0.109\nO 0.966 0.902 0.609\nF 0.399 0.108 0.608\nF 0.601 0.608 0.892\nF 0.899 0.392 0.392\nF 0.101 0.892 0.108"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.85), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28509", "output": "3.41 3.41 29.92\n90 90 120\nTe 0.333 0.667 0.410\nTe 0.333 0.667 0.284\nMo 0.333 0.667 0.117\nMo 0.333 0.667 0.577\nW 0.667 0.333 0.347\nSe 0.667 0.333 0.062\nSe 0.667 0.333 0.522\nSe 0.667 0.333 0.172\nSe 0.667 0.333 0.632"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHfO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.1), 201 cm-1(1.0), 513 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36951", "output": "4.19 4.19 4.19\n90 90 90\nBa 0.988 -0.000 0.002\nHf 0.488 0.500 0.502\nO 0.488 0.000 0.502\nO 0.988 0.500 0.502\nO 0.488 0.500 0.002"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbOF.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.25), 352 cm-1(0.25), 412 cm-1(1.0), 472 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51421", "output": "16.17 4.34 8.37\n133 164 44\nTb 0.384 0.558 0.000\nTb 0.616 0.442 -0.000\nO 0.422 -0.042 -0.000\nO 0.578 0.042 0.000\nF 0.176 0.260 -0.000\nF 0.824 0.740 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrO3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0), 1015 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43520", "output": "4.47 4.80 3.07\n90 90 117\nCr 0.866 0.000 0.000\nO 0.067 0.000 0.500\nO 0.502 0.701 0.000\nO 0.800 0.299 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: 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29079", "output": "3.40 3.40 36.56\n90 90 120\nTe 0.333 0.667 0.339\nTe 0.667 0.333 0.036\nTe 0.667 0.333 0.139\nTe 0.333 0.667 0.237\nMo 0.333 0.667 0.088\nMo 0.667 0.333 0.288\nW 0.333 0.667 0.477\nW 0.667 0.333 0.650\nSe 0.667 0.333 0.432\nSe 0.667 0.333 0.523\nS 0.333 0.667 0.691\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.19), 271 cm-1(1.0), 412 cm-1(0.36), 432 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26316", "output": "3.96 3.96 9.06\n90 90 90\nNd 0.000 0.000 0.000\nBi 0.500 0.500 0.716\nBi 0.500 0.500 0.284\nCl 0.000 0.000 0.500\nO 0.000 0.500 0.838\nO 0.000 0.500 0.162\nO 0.500 0.000 0.162\nO 0.500 0.000 0.838"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 332 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28709", "output": "3.37 3.37 35.70\n90 89 120\nTe 0.333 0.667 0.335\nTe 0.333 0.667 0.710\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.604\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nS 0.667 0.333 0.052\nS 0.667 0.333 0.427\nS 0.667 0.333 0.137\nS 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSm3SiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.7), 161 cm-1(0.77), 221 cm-1(0.65), 241 cm-1(1.0), 281 cm-1(0.27), 472 cm-1(0.94), 523 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45315", "output": "10.13 10.13 5.75\n90 90 120\nNa 0.000 0.000 0.980\nNa 0.000 0.000 0.480\nSm 0.361 0.235 0.250\nSm 0.235 0.873 0.750\nSm 0.873 0.639 0.250\nSm 0.765 0.127 0.250\nSm 0.127 0.361 0.750\nSm 0.639 0.765 0.750\nSi 0.333 0.667 0.335\nSi 0.667 0.333 0.835\nS 0.478 0.889 0.483\nS 0.889 0.412 0.983\nS 0.588 0.478 0.983\nS 0.522 0.111 0.983\nS 0.333 0.667 0.967\nS 0.667 0.333 0.467\nS 0.831 0.091 0.729\nS 0.111 0.588 0.483\nS 0.740 0.831 0.229\nS 0.091 0.260 0.229\nS 0.412 0.522 0.483\nS 0.260 0.169 0.729\nS 0.909 0.740 0.729\nS 0.169 0.909 0.229"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBe2BO3F2.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.06), 342 cm-1(0.05), 734 cm-1(0.9), 774 cm-1(0.2), 844 cm-1(0.56), 1276 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21446", "output": "6.63 6.63 6.63\n39 39 39\nK 0.000 0.000 0.000\nBe 0.198 0.198 0.198\nBe 0.802 0.802 0.802\nB 0.500 0.500 0.500\nO 0.500 0.191 0.809\nO 0.809 0.500 0.191\nO 0.191 0.809 0.500\nF 0.282 0.282 0.282\nF 0.718 0.718 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuCl.\nThe space group number is: 225.\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-54956", "output": "3.61 3.61 3.61\n60 60 59\nCu 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: VSe2.\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-10", "output": "3.36 3.36 6.22\n90 90 120\nV 0.000 0.000 0.000\nSe 0.667 0.333 0.748\nSe 0.333 0.667 0.252"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyBiPt.\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-18633", "output": "4.76 4.76 4.76\n59 59 59\nDy 0.500 0.500 0.500\nBi 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: MoH4O5.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.18), 291 cm-1(0.33), 352 cm-1(0.21), 523 cm-1(0.15), 553 cm-1(0.15), 603 cm-1(0.24), 683 cm-1(0.46), 724 cm-1(0.88), 754 cm-1(1.0), 784 cm-1(0.61), 834 cm-1(0.2), 965 cm-1(0.13), 1025 cm-1(0.43), 1296 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54729", "output": "3.98 6.61 7.90\n76 90 90\nMo 0.038 -0.014 0.247\nMo 0.963 -0.014 0.747\nH -0.239 0.662 0.176\nH 0.358 0.427 0.553\nH 0.836 0.370 0.626\nH 0.239 0.662 0.676\nH 0.642 0.427 0.053\nH 0.164 0.370 0.126\nH 0.368 0.595 0.944\nH 0.632 0.595 0.444\nO 0.041 0.272 0.649\nO -0.002 -0.026 0.970\nO 0.002 -0.026 0.470\nO 0.460 0.529 0.061\nO 0.540 0.529 0.561\nO 0.472 -0.006 0.221\nO 0.528 -0.006 0.721\nO 0.908 0.699 0.266\nO -0.041 0.272 0.149\nO 0.092 0.699 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlGeF3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.11), 251 cm-1(0.09), 332 cm-1(1.0), 392 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36982", "output": "4.57 4.57 4.68\n100 99 86\nTl 0.053 0.055 0.953\nGe 0.502 0.501 0.487\nF 0.932 0.489 0.548\nF 0.530 0.533 0.904\nF 0.484 0.931 0.548"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaO2.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 251 cm-1(0.12), 312 cm-1(0.67), 382 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35672", "output": "3.54 3.54 5.01\n90 90 90\nSr 0.500 0.500 0.000\nCa 0.000 0.000 0.500\nO 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaI4.\nThe space group number is: 10.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.97), 161 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50812", "output": "4.78 7.35 8.92\n118 89 90\nBa 0.506 0.495 -0.000\nCa 0.006 -0.005 0.500\nI 0.006 0.513 0.280\nI 0.506 0.024 0.274\nI 0.006 0.476 0.719\nI 0.506 0.966 0.726"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.35), 291 cm-1(0.24), 342 cm-1(0.33), 392 cm-1(1.0), 442 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46813", "output": "3.26 3.73 9.88\n90 90 90\nV 0.250 0.018 0.399\nV 0.750 0.482 0.601\nV 0.750 0.518 0.101\nV 0.250 0.982 0.899\nO 0.750 0.992 0.520\nO 0.250 0.508 0.480\nO 0.250 0.492 0.980\nO 0.750 0.008 0.020\nF 0.750 0.203 0.277\nF 0.250 0.297 0.723\nF 0.250 0.703 0.223\nF 0.750 0.797 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PHF2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.1), 714 cm-1(1.0), 975 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12586", "output": "4.40 6.26 7.67\n90 90 90\nP 0.717 0.407 0.924\nP 0.217 0.093 0.076\nP 0.283 0.907 0.576\nP 0.783 0.593 0.424\nH 0.508 0.555 0.000\nH 0.008 0.945 -0.000\nH 0.492 0.055 0.500\nH 0.992 0.445 0.500\nF 0.965 0.625 0.242\nF 0.465 0.875 0.758\nF 0.035 0.125 0.258\nF 0.535 0.375 0.742\nF 0.546 0.415 0.351\nF 0.046 0.085 0.649\nF 0.454 0.915 0.149\nF 0.954 0.585 0.851"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 281 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22735", "output": "4.69 4.69 4.69\n60 60 60\nLi 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3VO4.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 744 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4164", "output": "5.95 6.03 6.03\n64 60 60\nTl 0.766 0.768 0.699\nTl -0.000 0.042 0.958\nTl 0.234 0.301 0.232\nV 0.500 0.508 0.492\nO 0.328 0.832 0.512\nO 0.672 0.488 0.168\nO 0.744 0.356 0.644\nO 0.256 0.356 0.644"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiDyS2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.54), 191 cm-1(0.56), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8779", "output": "7.67 10.21 6.73\n29 55 41\nLi 0.000 0.000 0.000\nLi 0.750 0.500 0.000\nDy 0.250 0.500 0.000\nDy 0.500 -0.000 -0.000\nS 0.004 0.500 0.492\nS 0.496 0.500 0.508\nS 0.254 -0.000 0.492\nS 0.746 0.000 0.508"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHO.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 744 cm-1(0.26), 905 cm-1(0.2), 1065 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51026", "output": "5.60 3.95 5.60\n90 41 90\nK 0.359 0.238 0.359\nK 0.641 0.738 0.641\nH 0.032 0.097 0.032\nH 0.968 0.597 0.968\nO 0.104 0.259 0.104\nO 0.896 0.759 0.896"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnPSe3.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 161 cm-1(0.15), 271 cm-1(0.14), 412 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29622", "output": "6.96 7.76 9.77\n90 91 90\nSn 0.982 0.872 0.779\nSn 0.532 0.362 0.784\nSn 0.482 0.128 0.279\nSn 0.032 0.638 0.284\nP 0.561 0.641 0.435\nP 0.061 0.359 0.935\nP 0.939 0.145 0.065\nP 0.439 0.855 0.565\nSe 0.829 0.547 0.537\nSe 0.175 0.950 0.454\nSe 0.893 0.255 0.270\nSe 0.675 0.050 0.954\nSe 0.832 0.558 0.943\nSe 0.393 0.745 0.770\nSe 0.111 0.241 0.732\nSe 0.329 0.453 0.037\nSe 0.332 0.442 0.443\nSe 0.158 0.938 0.055\nSe 0.658 0.062 0.555\nSe 0.611 0.759 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfO2.\nThe space group number is: 137.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.28), 312 cm-1(0.44), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35894", "output": "3.58 3.58 5.20\n90 90 90\nHf 0.500 0.500 0.500\nHf 0.000 0.000 0.000\nO 0.000 0.500 0.698\nO 0.500 0.000 0.802\nO 0.500 0.000 0.302\nO 0.000 0.500 0.198"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbCl2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.24), 171 cm-1(0.7), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39688", "output": "6.32 6.32 4.09\n90 90 90\nYb 0.000 0.000 0.000\nYb 0.500 0.500 0.500\nCl 0.302 0.302 0.000\nCl 0.698 0.698 0.000\nCl 0.198 0.802 0.500\nCl 0.802 0.198 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 412 cm-1(1.0), 573 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30493", "output": "3.61 3.61 8.36\n90 90 90\nSc 0.000 0.500 0.125\nSc 0.500 0.000 0.875\nBr 0.000 0.500 0.678\nBr 0.500 0.000 0.322\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnBi2O6.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 171 cm-1(0.55), 251 cm-1(0.19), 312 cm-1(0.32), 382 cm-1(1.0), 432 cm-1(0.57), 583 cm-1(0.46), 683 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29377", "output": "4.92 5.29 5.29\n90 90 89\nTi 0.585 0.500 0.500\nZn 0.555 -0.000 0.000\nBi 0.007 -0.000 0.500\nBi 0.007 0.500 0.000\nO 0.726 0.743 0.743\nO 0.726 0.743 0.257\nO 0.169 0.000 0.000\nO 0.220 0.500 0.500\nO 0.726 0.257 0.257\nO 0.726 0.257 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3SBr7.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 211 cm-1(0.68), 281 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13942", "output": "7.16 7.16 6.34\n90 90 120\nNb 0.604 0.802 0.777\nNb 0.198 0.802 0.777\nNb 0.198 0.396 0.777\nS 0.333 0.667 0.502\nBr 0.995 0.497 0.046\nBr 0.503 0.497 0.046\nBr 0.000 0.000 0.001\nBr 0.337 0.168 0.548\nBr 0.832 0.663 0.548\nBr 0.832 0.168 0.548\nBr 0.503 0.005 0.046"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF3.\nThe space group number is: 139.\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-38317", "output": "4.95 4.95 4.95\n131 131 70\nRb 0.000 0.000 0.000\nF 0.750 0.250 0.500\nF 0.250 0.750 0.500\nF 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVP2O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.09), 251 cm-1(0.51), 302 cm-1(0.34), 382 cm-1(0.12), 432 cm-1(0.12), 492 cm-1(0.08), 583 cm-1(0.08), 804 cm-1(1.0), 844 cm-1(0.33), 1146 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45788", "output": "4.78 5.16 7.43\n90 98 57\nLi 0.569 0.966 0.413\nV 0.481 0.010 0.997\nP 0.124 0.688 0.790\nP 0.856 0.322 0.224\nO 0.094 0.203 0.401\nO 0.065 0.218 0.061\nO 0.367 0.327 0.828\nO 0.367 0.806 0.828\nO 0.624 0.193 0.194\nO 0.624 0.683 0.194\nO 0.916 0.792 0.948\nO 0.921 0.790 0.604"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsBr3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4255", "output": "4.12 10.21 12.21\n90 90 90\nAs 0.491 0.304 0.289\nAs -0.009 0.196 0.711\nAs 0.509 0.804 0.211\nAs 0.009 0.696 0.789\nBr 0.780 0.136 0.384\nBr 0.280 0.364 0.616\nBr 0.220 0.636 0.116\nBr 0.720 0.864 0.884\nBr 0.758 0.488 0.369\nBr 0.258 0.012 0.631\nBr 0.242 0.988 0.131\nBr 0.742 0.512 0.869\nBr 0.782 0.301 0.118\nBr 0.282 0.199 0.882\nBr 0.218 0.801 0.382\nBr 0.718 0.699 0.618"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(1.0), 603 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29786", "output": "3.20 3.20 4.39\n90 90 120\nNi 0.000 0.065 -0.000\nH 0.666 0.398 0.560\nH 0.334 0.732 0.440\nO 0.666 0.398 0.785\nO 0.334 0.732 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.34), 633 cm-1(0.09), 714 cm-1(0.16), 784 cm-1(0.14), 814 cm-1(0.14), 945 cm-1(0.91), 985 cm-1(0.86), 1005 cm-1(1.0), 1136 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34676", "output": "5.39 5.39 6.84\n105 105 102\nSi 0.787 0.793 0.779\nSi 0.560 0.193 0.621\nSi 0.807 0.440 0.379\nSi 0.207 0.213 0.221\nO 0.023 0.418 0.254\nO 0.268 0.104 0.427\nO 0.896 0.732 0.573\nO 0.043 0.957 -0.000\nO 0.621 0.503 0.786\nO 0.497 0.379 0.214\nO 0.787 0.213 0.500\nO 0.582 -0.023 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbN.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.14), 452 cm-1(1.0), 583 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8329", "output": "3.31 4.00 5.87\n89 106 90\nSb 0.735 0.785 0.967\nSb 0.021 0.285 0.531\nN 0.562 0.978 0.616\nN 0.193 0.478 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrH4O3.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.53), 211 cm-1(1.0), 251 cm-1(0.41), 291 cm-1(0.55), 513 cm-1(0.27), 573 cm-1(0.77), 613 cm-1(0.83), 724 cm-1(0.16), 935 cm-1(0.06), 1116 cm-1(0.68), 1719 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12910", "output": "3.68 6.16 6.66\n90 90 90\nSr 0.000 0.629 0.752\nSr 0.000 0.371 0.252\nH 0.500 0.294 0.603\nH 0.500 0.706 0.103\nH 0.500 0.968 0.598\nH 0.500 0.032 0.098\nH 0.211 0.121 0.830\nH 0.789 0.879 0.330\nH 0.211 0.879 0.330\nH 0.789 0.121 0.830\nO 0.000 0.214 0.878\nO 0.500 0.565 0.036\nO 0.500 0.942 0.743\nO 0.500 0.058 0.243\nO 0.000 0.786 0.378\nO 0.500 0.435 0.536"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.46), 231 cm-1(1.0), 261 cm-1(0.58), 322 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28768", "output": "3.45 3.45 27.46\n90 90 119\nTe 0.334 0.668 0.826\nTe 0.668 0.336 0.426\nTe 0.668 0.337 0.561\nTe 0.334 0.668 0.690\nMo 0.332 0.664 0.008\nMo 0.335 0.670 0.493\nMo 0.666 0.332 0.244\nW 0.667 0.335 0.758\nSe 0.333 0.665 0.303\nSe 0.665 0.331 0.948\nSe 0.665 0.331 0.067\nSe 0.332 0.665 0.184"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTa2CuO6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.27), 161 cm-1(0.99), 201 cm-1(0.38), 322 cm-1(0.78), 392 cm-1(0.31), 452 cm-1(0.14), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50122", "output": "5.21 5.21 5.57\n62 62 59\nLi 0.213 0.213 0.360\nTa 0.995 0.995 0.015\nTa 0.501 0.501 0.498\nCu 0.751 0.752 0.745\nO 0.367 0.768 0.726\nO 0.768 0.140 0.726\nO 0.139 0.367 0.726\nO 0.883 0.626 0.234\nO 0.257 0.883 0.234\nO 0.626 0.257 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSb4O8.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.16), 191 cm-1(0.38), 241 cm-1(1.0), 291 cm-1(0.55), 322 cm-1(0.39), 402 cm-1(0.29), 492 cm-1(0.22), 523 cm-1(0.25), 593 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10734", "output": "3.25 8.13 8.26\n104 101 101\nCa 0.523 0.106 0.940\nSb 0.739 0.137 0.342\nSb 0.621 0.499 0.743\nSb 0.336 0.496 0.175\nSb 0.188 0.831 0.546\nO 0.533 0.645 0.421\nO 0.794 0.351 0.238\nO 0.165 0.643 0.687\nO 0.411 0.302 0.520\nO 0.113 0.070 0.157\nO 0.134 0.326 0.941\nO 0.835 0.940 0.731\nO 0.879 0.630 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb5IO7.\nThe space group number is: 190.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.06), 231 cm-1(0.26), 422 cm-1(0.34), 523 cm-1(1.0), 663 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58877", "output": "6.83 6.83 12.54\n90 90 120\nSb 0.667 0.333 0.044\nSb 0.679 0.035 0.750\nSb 0.356 0.321 0.750\nSb 0.035 0.679 0.250\nSb 0.321 0.356 0.250\nSb 0.965 0.644 0.750\nSb 0.333 0.667 0.544\nSb 0.333 0.667 0.956\nSb 0.667 0.333 0.456\nSb 0.644 0.965 0.250\nI 0.000 0.000 0.500\nI 0.000 0.000 0.000\nO 0.057 0.500 0.863\nO 0.444 0.943 0.863\nO 0.057 0.500 0.637\nO 0.500 0.556 0.637\nO 0.500 0.556 0.863\nO 0.943 0.444 0.137\nO 0.556 0.500 0.363\nO 0.500 0.057 0.137\nO 0.444 0.943 0.637\nO 0.500 0.057 0.363\nO 0.943 0.444 0.363\nO 0.667 0.333 0.750\nO 0.556 0.500 0.137\nO 0.333 0.667 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2PbS4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.54), 141 cm-1(1.0), 181 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53578", "output": "7.38 7.38 7.38\n109 109 109\nTb 0.119 0.750 0.869\nTb 0.250 0.619 0.369\nTb 0.381 0.250 0.631\nTb 0.750 0.881 0.131\nPb 0.625 0.375 0.250\nPb 0.875 0.125 0.750\nS 0.013 0.861 0.496\nS 0.139 0.135 0.152\nS 0.361 0.513 0.996\nS 0.635 0.639 0.652\nS 0.487 0.983 0.848\nS 0.483 0.987 0.348\nS 0.865 0.517 0.004\nS 0.017 0.365 0.504"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CeN2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.33), 322 cm-1(1.0), 362 cm-1(0.29), 482 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2736", "output": "3.57 3.57 5.44\n90 90 120\nLi 0.667 0.333 0.604\nLi 0.333 0.667 0.396\nCe 0.000 0.000 0.000\nN 0.667 0.333 0.229\nN 0.333 0.667 0.771"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2C.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 623 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1330", "output": "3.06 3.06 3.06\n59 60 60\nBe 0.250 0.250 0.250\nBe 0.750 0.750 0.750\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnC2N2.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.38), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29317", "output": "5.92 5.92 5.92\n90 90 90\nZn 0.500 0.500 0.500\nZn 0.000 0.000 0.000\nC 0.196 0.804 0.804\nC 0.804 0.804 0.196\nC 0.196 0.196 0.196\nC 0.804 0.196 0.804\nN 0.691 0.691 0.309\nN 0.309 0.691 0.691\nN 0.309 0.309 0.309\nN 0.691 0.309 0.691"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSnF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 322 cm-1(1.0), 482 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30637", "output": "4.32 6.13 6.13\n71 69 69\nY 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.500 0.806 0.194\nF 0.500 0.194 0.806\nF 0.743 0.257 0.257\nF 0.257 0.743 0.743\nF 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 683 cm-1(0.07), 1045 cm-1(1.0), 1276 cm-1(0.19), 1497 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29635", "output": "4.17 4.17 4.17\n69 69 69\nC 0.510 0.510 0.981\nC 0.510 0.981 0.510\nC 0.981 0.510 0.510\nN 0.342 0.829 0.829\nN 0.829 0.829 0.342\nN 0.334 0.334 0.334\nN 0.829 0.342 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCl3.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.09), 211 cm-1(0.1), 271 cm-1(0.36), 312 cm-1(1.0), 392 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29666", "output": "6.03 5.93 11.79\n89 88 59\nTi 0.522 0.956 0.750\nTi 0.812 0.376 0.750\nTi 0.478 0.044 0.250\nTi 0.188 0.624 0.250\nCl 0.169 0.010 0.864\nCl 0.510 0.666 0.619\nCl 0.177 0.334 0.119\nCl 0.823 0.666 0.881\nCl 0.165 0.321 0.635\nCl 0.835 0.679 0.365\nCl 0.490 0.334 0.381\nCl 0.486 0.679 0.135\nCl 0.178 -0.010 0.364\nCl 0.514 0.321 0.865\nCl 0.831 -0.010 0.136\nCl 0.822 0.010 0.636"}, {"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: 241 cm-1(0.19), 332 cm-1(0.18), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29799", "output": "3.23 3.23 4.58\n90 90 120\nZn 0.000 0.000 0.000\nH 0.667 0.333 0.559\nH 0.333 0.667 0.441\nO 0.667 0.333 0.772\nO 0.333 0.667 0.228"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Te2Se.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 131 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4101", "output": "10.55 10.55 10.55\n23 23 23\nBi 0.606 0.606 0.606\nBi 0.394 0.394 0.394\nTe 0.215 0.215 0.215\nTe 0.785 0.785 0.785\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AuO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.86), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2922", "output": "5.22 5.22 5.22\n90 90 90\nK 0.000 0.500 0.500\nK 0.500 0.500 0.000\nK 0.500 0.000 0.500\nAu 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2ErF5.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.26), 151 cm-1(0.24), 201 cm-1(1.0), 261 cm-1(0.96), 291 cm-1(0.55), 332 cm-1(0.99), 352 cm-1(0.9).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22891", "output": "6.55 7.21 10.73\n90 90 90\nK 0.539 0.241 0.171\nK 0.461 0.741 0.829\nK 0.961 0.241 0.671\nK 0.039 0.741 0.329\nK 0.539 0.749 0.171\nK 0.461 0.249 0.829\nK 0.961 0.749 0.671\nK 0.039 0.249 0.329\nEr 0.065 0.995 0.003\nEr 0.935 0.495 0.997\nEr 0.565 0.495 0.497\nEr 0.435 0.995 0.503\nF 0.850 0.209 0.926\nF 0.850 0.781 0.926\nF 0.150 0.281 0.074\nF 0.897 0.495 0.488\nF 0.103 0.995 0.512\nF 0.603 0.495 0.988\nF 0.397 0.995 0.012\nF 0.150 0.709 0.074\nF 0.350 0.709 0.574\nF 0.373 0.495 0.331\nF 0.342 0.995 0.307\nF 0.658 0.495 0.693\nF 0.158 0.995 0.807\nF 0.842 0.495 0.193\nF 0.350 0.281 0.574\nF 0.627 0.995 0.669\nF 0.127 0.495 0.831\nF 0.873 0.995 0.169\nF 0.650 0.209 0.426\nF 0.650 0.781 0.426"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.39), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7715", "output": "4.50 4.50 4.50\n60 60 60\nY 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: NaNbS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.45), 231 cm-1(1.0), 402 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2691", "output": "3.43 3.43 14.19\n90 90 120\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.500\nNb 0.000 0.000 0.250\nNb 0.000 0.000 0.750\nS 0.333 0.667 0.139\nS 0.333 0.667 0.361\nS 0.667 0.333 0.639\nS 0.667 0.333 0.861"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 166.\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-30565", "output": "5.20 5.20 5.20\n33 33 33\nTi 0.000 0.000 0.000\nO 0.601 0.601 0.601\nO 0.399 0.399 0.399"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaF2.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 151 cm-1(1.0), 251 cm-1(0.29), 281 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34498", "output": "4.06 6.74 8.00\n90 90 90\nBa 0.750 0.749 0.383\nBa 0.250 0.751 0.883\nBa 0.250 0.251 0.617\nBa 0.750 0.249 0.117\nF 0.250 0.531 0.171\nF 0.250 0.143 0.931\nF 0.750 0.469 0.829\nF 0.750 0.857 0.069\nF 0.750 0.969 0.671\nF 0.750 0.357 0.431\nF 0.250 0.643 0.569\nF 0.250 0.031 0.329"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoBr2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4198", "output": "3.68 3.68 6.10\n90 90 120\nCo 0.000 0.000 0.000\nBr 0.333 0.667 0.762\nBr 0.667 0.333 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaI4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 90 cm-1(0.69), 141 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50613", "output": "9.65 5.71 5.71\n60 72 72\nBa 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nI 0.142 0.619 0.619\nI 0.394 0.869 0.869\nI 0.606 0.131 0.131\nI 0.858 0.381 0.381"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThI4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.56), 111 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12086", "output": "7.77 8.11 13.35\n90 98 90\nTh 0.824 0.983 0.817\nTh 0.176 0.017 0.183\nTh 0.324 0.517 0.317\nTh 0.676 0.483 0.683\nI 0.171 0.193 0.402\nI 0.329 0.693 0.098\nI 0.829 0.807 0.598\nI 0.671 0.307 0.902\nI -0.001 0.754 0.319\nI 0.501 0.254 0.181\nI 0.500 0.867 0.350\nI 0.692 0.408 0.442\nI 0.808 0.908 0.058\nI 0.308 0.592 0.558\nI 0.192 0.092 0.942\nI -0.000 0.633 0.850\nI 0.500 0.133 0.650\nI 0.000 0.367 0.150\nI 0.499 0.746 0.819\nI 0.001 0.246 0.681"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28737", "output": "3.22 3.22 34.04\n90 90 119\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.472\nMo 0.667 0.333 0.283\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.232\nS 0.333 0.667 0.701\nS 0.667 0.333 0.048\nS 0.667 0.333 0.426\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2S4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.59), 221 cm-1(1.0), 271 cm-1(0.86), 291 cm-1(0.83), 342 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29343", "output": "12.58 12.58 12.58\n17 17 17\nZn 0.391 0.391 0.391\nIn 0.162 0.162 0.162\nIn 0.937 0.937 0.937\nS 0.044 0.044 0.044\nS 0.299 0.299 0.299\nS 0.461 0.461 0.461\nS 0.871 0.871 0.871"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbH3C3O6.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.23), 1347 cm-1(0.15), 1427 cm-1(0.22), 1558 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51706", "output": "6.17 6.17 6.17\n115 115 115\nTb 0.000 0.000 0.000\nH 0.843 0.359 0.359\nH 0.359 0.359 0.843\nH 0.359 0.843 0.359\nC 0.145 0.607 0.607\nC 0.607 0.607 0.145\nC 0.607 0.145 0.607\nO 0.280 0.885 0.885\nO 0.885 0.885 0.280\nO 0.885 0.280 0.885\nO 0.338 0.590 0.590\nO 0.590 0.590 0.338\nO 0.590 0.338 0.590"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaO.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.9), 281 cm-1(0.66), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9119", "output": "6.20 6.20 4.47\n90 90 120\nNa 0.299 0.299 0.500\nNa 0.000 0.701 0.500\nNa 0.701 0.000 0.500\nNa 0.633 0.633 0.000\nNa 0.000 0.367 0.000\nNa 0.367 0.000 0.000\nO 0.333 0.667 0.674\nO 0.333 0.667 0.326\nO 0.667 0.333 0.326\nO 0.667 0.333 0.674\nO 0.000 0.000 0.172\nO 0.000 0.000 0.828"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaC2.\nThe space group number is: 15.\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-7649", "output": "4.46 4.46 8.16\n74 74 64\nBa 0.816 0.184 0.250\nBa 0.184 0.816 0.750\nC 0.122 0.422 0.447\nC 0.578 0.878 0.053\nC 0.422 0.122 0.947\nC 0.878 0.578 0.553"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrBeF4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.2), 211 cm-1(0.13), 774 cm-1(1.0), 844 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22440", "output": "5.38 8.24 8.62\n90 127 90\nSr 0.031 0.308 0.331\nSr 0.969 0.808 0.169\nSr 0.969 0.692 0.669\nSr 0.031 0.192 0.831\nBe 0.431 0.954 0.684\nBe 0.569 0.454 0.816\nBe 0.569 0.046 0.316\nBe 0.431 0.546 0.184\nF 0.300 0.543 0.304\nF 0.700 0.043 0.196\nF 0.761 0.317 0.971\nF 0.239 0.817 0.529\nF 0.239 0.683 0.029\nF 0.761 0.183 0.471\nF 0.410 0.123 0.598\nF 0.208 0.412 0.679\nF 0.590 0.877 0.402\nF 0.410 0.377 0.098\nF 0.300 0.957 0.804\nF 0.792 0.912 0.821\nF 0.792 0.588 0.321\nF 0.208 0.088 0.179\nF 0.590 0.623 0.902\nF 0.700 0.457 0.696"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30560", "output": "4.68 4.68 4.68\n35 35 35\nNi 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBaSiHO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.23), 201 cm-1(0.35), 442 cm-1(0.38), 704 cm-1(0.48), 794 cm-1(0.31), 824 cm-1(0.29), 874 cm-1(0.72), 905 cm-1(1.0), 1025 cm-1(0.08), 1256 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36728", "output": "5.85 8.09 6.00\n90 118 90\nK 0.373 0.229 0.701\nK 0.627 0.729 0.299\nBa 0.017 0.483 -0.000\nBa 0.983 0.983 0.000\nSi 0.705 0.246 0.378\nSi 0.295 0.746 0.622\nH 0.511 0.009 0.450\nH 0.489 0.509 0.550\nO 0.839 0.245 0.194\nO 0.161 0.745 0.806\nO 0.915 0.230 0.681\nO 0.085 0.730 0.319\nO 0.509 0.404 0.330\nO 0.491 0.904 0.670\nO 0.513 0.071 0.301\nO 0.487 0.571 0.699"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbS2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.7), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-574", "output": "6.41 6.41 6.41\n30 30 30\nNb 1.000 1.000 1.000\nS 0.419 0.419 0.419\nS 0.248 0.248 0.248"}, {"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(0.72), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25051", "output": "5.47 5.47 5.47\n90 90 90\nN 0.058 0.058 0.058\nN 0.442 0.942 0.558\nN 0.558 0.442 0.942\nN 0.942 0.558 0.442\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: BAsO4.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 432 cm-1(0.11), 513 cm-1(0.06), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10797", "output": "4.58 4.58 10.47\n90 90 119\nB 0.000 0.542 0.167\nB 0.458 0.458 0.500\nB 0.542 0.000 0.833\nAs 0.000 0.545 0.667\nAs 0.545 0.000 0.333\nAs 0.455 0.455 0.000\nO 0.316 0.923 0.722\nO 0.607 0.684 0.389\nO 0.878 0.280 0.796\nO 0.401 0.122 0.463\nO 0.599 0.720 0.870\nO 0.923 0.316 0.278\nO 0.280 0.878 0.204\nO 0.077 0.393 0.055\nO 0.393 0.077 0.945\nO 0.122 0.401 0.537\nO 0.720 0.599 0.130\nO 0.684 0.607 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiNbWO6.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 111 cm-1(1.0), 181 cm-1(0.25), 241 cm-1(0.15), 281 cm-1(0.44), 372 cm-1(0.2), 412 cm-1(0.24), 593 cm-1(0.78), 673 cm-1(0.26), 824 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54553", "output": "4.73 4.73 9.33\n90 90 90\nLi 0.500 0.000 0.421\nLi 0.000 0.500 0.579\nNb 0.500 0.000 0.091\nNb 0.000 0.500 0.909\nW 0.000 0.500 0.273\nW 0.500 0.000 0.727\nO 0.305 0.805 0.918\nO 0.805 0.695 0.082\nO 0.195 0.305 0.082\nO 0.714 0.214 0.231\nO 0.286 0.786 0.231\nO 0.701 0.201 0.604\nO 0.299 0.799 0.604\nO 0.695 0.195 0.918\nO 0.799 0.701 0.396\nO 0.214 0.286 0.769\nO 0.786 0.714 0.769\nO 0.201 0.299 0.396"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLiS.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.36), 281 cm-1(1.0), 382 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2853", "output": "4.39 4.39 7.23\n90 90 90\nRb 0.500 0.000 0.657\nRb 0.000 0.500 0.343\nLi 0.500 0.500 0.000\nLi 0.000 0.000 0.000\nS 0.500 0.000 0.176\nS 0.000 0.500 0.824"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3S2Cl2.\nThe space group number is: 199.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 291 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12525", "output": "7.84 7.84 7.84\n109 109 109\nHg 0.750 0.945 0.195\nHg 0.305 0.250 0.555\nHg 0.555 0.305 0.250\nHg 0.195 0.750 0.945\nHg 0.945 0.195 0.750\nHg 0.250 0.555 0.305\nS -0.000 0.964 0.500\nS 0.500 0.000 0.964\nS 0.964 0.500 0.000\nS 0.536 0.536 0.536\nCl -0.000 0.479 0.500\nCl 0.500 0.000 0.479\nCl 0.021 0.021 0.021\nCl 0.479 0.500 0.000"}, {"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-22543", "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: MgAlF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.24), 151 cm-1(0.53), 261 cm-1(1.0), 322 cm-1(0.24), 402 cm-1(0.12), 804 cm-1(0.65), 1065 cm-1(0.46).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32153", "output": "3.32 5.84 5.84\n88 73 73\nMg 0.000 0.500 0.500\nAl 0.500 0.000 0.000\nF 0.664 0.336 0.336\nF 0.336 0.664 0.664\nF 0.500 0.210 0.790\nF 0.500 0.790 0.210\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrMgSn.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-39511", "output": "5.35 5.35 5.35\n60 60 60\nSr 0.250 0.250 0.250\nMg 0.000 0.000 0.000\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgB2C8N8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.17), 161 cm-1(0.09), 492 cm-1(0.14), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29547", "output": "7.83 7.83 5.91\n90 90 120\nHg 0.000 0.000 0.000\nB 0.667 0.333 0.391\nB 0.333 0.667 0.609\nC 0.223 0.777 0.700\nC 0.667 0.333 0.659\nC 0.777 0.223 0.300\nC 0.446 0.223 0.300\nC 0.333 0.667 0.341\nC 0.554 0.777 0.700\nC 0.777 0.554 0.300\nC 0.223 0.446 0.700\nN 0.667 0.333 0.856\nN 0.142 0.285 0.763\nN 0.142 0.858 0.763\nN 0.285 0.142 0.237\nN 0.858 0.715 0.237\nN 0.715 0.858 0.763\nN 0.333 0.667 0.144\nN 0.858 0.142 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3BrO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 603 cm-1(0.19), 995 cm-1(0.79).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54711", "output": "4.13 4.13 4.13\n75 75 75\nH 0.669 0.688 0.350\nH 0.669 0.355 0.683\nH 0.336 0.688 0.683\nBr 0.975 0.993 0.989\nO 0.521 0.539 0.534"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KVCu2S4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.25), 111 cm-1(0.29), 201 cm-1(0.36), 442 cm-1(0.97), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9785", "output": "5.38 7.29 9.27\n90 106 90\nK 0.915 0.750 0.362\nK 0.553 0.250 0.638\nV 0.865 0.750 0.776\nV 0.089 0.250 0.224\nCu -0.001 0.500 -0.000\nCu -0.001 0.000 -0.000\nCu 0.367 0.750 0.779\nCu 0.587 0.250 0.221\nS 0.324 0.497 0.224\nS 0.100 0.503 0.776\nS 0.532 0.750 0.578\nS 0.955 0.250 0.422\nS 0.732 0.750 0.984\nS 0.748 0.250 0.016\nS 0.324 0.003 0.224\nS 0.100 0.997 0.776"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2S5.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.33), 121 cm-1(0.78), 241 cm-1(0.21), 342 cm-1(0.31), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4885", "output": "6.56 6.85 17.52\n90 90 90\nRb 0.425 0.750 0.338\nRb 0.925 0.750 0.662\nRb 0.575 0.250 0.162\nRb 0.075 0.250 0.838\nRb 0.886 0.581 0.015\nRb 0.386 0.919 0.985\nRb 0.114 0.081 0.485\nRb 0.614 0.419 0.515\nS 0.909 0.080 0.024\nS 0.431 0.870 0.624\nS 0.931 0.630 0.376\nS 0.945 0.386 0.303\nS 0.069 0.130 0.124\nS 0.445 0.114 0.697\nS 0.409 0.420 0.976\nS 0.569 0.370 0.876\nS 0.091 0.580 0.476\nS 0.746 0.832 0.849\nS 0.254 0.332 0.651\nS 0.754 0.168 0.349\nS 0.555 0.614 0.803\nS 0.246 0.668 0.151\nS 0.952 0.247 0.657\nS 0.452 0.253 0.343\nS 0.048 0.747 0.843\nS 0.548 0.753 0.157\nS 0.591 0.920 0.524\nS 0.055 0.886 0.197"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaBeBr.\nThe space group number is: 107.\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-67684", "output": "6.19 6.19 6.19\n147 147 46\nNa 0.661 0.661 -0.000\nBe 0.984 0.984 0.000\nBr 0.355 0.355 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdH2O2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.36), 251 cm-1(0.84), 291 cm-1(1.0), 372 cm-1(0.24), 422 cm-1(0.11), 673 cm-1(0.72), 714 cm-1(0.68), 995 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54670", "output": "3.46 5.75 6.10\n117 105 91\nCd 0.170 0.153 0.316\nCd 0.861 0.843 0.697\nH 0.517 0.718 0.006\nH 0.369 0.323 0.006\nH 0.886 0.376 0.733\nH 0.160 0.650 0.280\nO 0.526 0.888 0.006\nO 0.085 0.315 0.006\nO 0.802 0.396 0.573\nO 0.235 0.830 0.440"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThSeO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.29), 281 cm-1(1.0), 432 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2700", "output": "4.05 4.05 7.07\n90 90 90\nTh 0.500 0.000 0.189\nTh 0.000 0.500 0.811\nSe 0.500 0.000 0.637\nSe 0.000 0.500 0.363\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: Mo3WSe2S6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.73), 442 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28796", "output": "3.22 3.22 25.34\n89 90 120\nMo 0.345 0.677 0.005\nMo 0.657 0.320 0.250\nMo 0.674 0.342 0.751\nW 0.324 0.661 0.496\nSe 0.341 0.675 0.819\nSe 0.340 0.676 0.684\nS 0.324 0.652 0.312\nS 0.678 0.345 0.944\nS 0.658 0.328 0.435\nS 0.678 0.343 0.066\nS 0.658 0.327 0.558\nS 0.324 0.654 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe4.\nThe space group number is: 8.\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-28511", "output": "3.40 3.40 26.90\n89 90 119\nTe 0.667 0.335 0.530\nTe 0.666 0.333 0.669\nMo 0.333 0.666 0.100\nMo 0.334 0.667 0.599\nW 0.667 0.334 0.342\nSe 0.333 0.665 0.403\nSe 0.667 0.334 0.039\nSe 0.666 0.331 0.161\nSe 0.334 0.669 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2CrNO5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 312 cm-1(0.4), 492 cm-1(0.55), 573 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42538", "output": "4.72 4.73 9.20\n90 90 90\nTa 0.744 0.014 0.338\nTa 0.744 0.014 0.662\nTa 0.256 0.514 0.162\nTa 0.256 0.514 0.838\nCr 0.750 0.994 0.000\nCr 0.250 0.494 0.500\nN 0.452 0.696 0.000\nN 0.548 0.196 0.500\nO 0.446 0.692 0.668\nO 0.446 0.692 0.332\nO 0.056 0.300 0.000\nO 0.053 0.300 0.667\nO 0.944 0.800 0.500\nO 0.947 0.800 0.167\nO 0.947 0.800 0.833\nO 0.554 0.192 0.168\nO 0.053 0.300 0.333\nO 0.554 0.192 0.832"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.12), 151 cm-1(0.11), 181 cm-1(0.2), 201 cm-1(0.2), 291 cm-1(0.4), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22550", "output": "5.94 5.94 5.94\n53 53 53\nCa 0.000 0.000 0.000\nSn 0.500 0.500 0.500\nF 0.125 0.732 0.411\nF 0.732 0.411 0.125\nF 0.589 0.875 0.268\nF 0.268 0.589 0.875\nF 0.875 0.268 0.589\nF 0.411 0.125 0.732"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7Cr2O8.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 231 cm-1(0.26), 271 cm-1(0.26), 352 cm-1(0.65), 372 cm-1(0.81), 412 cm-1(0.88), 462 cm-1(1.0), 543 cm-1(0.28), 623 cm-1(0.14), 693 cm-1(0.96), 744 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47899", "output": "5.14 5.21 7.75\n69 81 67\nLi 0.763 0.224 0.011\nLi 0.269 0.230 0.209\nLi 0.713 0.063 0.454\nLi 0.241 0.951 0.542\nLi 0.801 0.516 0.566\nLi 0.726 0.773 0.813\nLi 0.221 0.800 -0.002\nCr 0.295 0.371 0.767\nCr 0.702 0.622 0.227\nO 0.558 0.491 0.788\nO 0.845 0.815 0.029\nO 0.497 0.474 0.162\nO 0.946 0.307 0.382\nO 0.546 0.850 0.365\nO 0.433 0.111 0.655\nO 0.026 0.688 0.638\nO 0.163 0.203 0.981"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCoPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.06), 302 cm-1(0.08), 362 cm-1(0.22), 422 cm-1(0.28), 593 cm-1(0.28), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47677", "output": "4.75 5.00 4.75\n61 90 118\nLi 0.500 0.000 0.500\nCo 0.000 0.000 0.000\nP 0.750 0.500 0.750\nO 0.440 0.262 0.059\nO 0.678 0.738 0.440\nO 0.822 0.262 0.678\nO 0.059 0.738 0.822"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 271 cm-1(1.0), 402 cm-1(0.31), 452 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26360", "output": "3.92 3.92 9.24\n90 90 90\nTb 0.000 0.000 0.000\nBi 0.500 0.500 0.272\nBi 0.500 0.500 0.728\nBr 0.000 0.000 0.500\nO 0.500 0.000 0.150\nO 0.000 0.500 0.850\nO 0.000 0.500 0.150\nO 0.500 0.000 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29631", "output": "4.29 4.29 34.37\n90 90 119\nCd 0.667 0.333 0.050\nCd 0.333 0.667 0.850\nCd 0.333 0.667 0.450\nCd 0.333 0.667 0.650\nCd 0.333 0.667 0.250\nI 0.000 0.000 0.200\nI 0.667 0.333 0.900\nI 0.333 0.667 0.100\nI 0.667 0.333 0.300\nI 0.000 0.000 -0.000\nI 0.667 0.333 0.500\nI 0.667 0.333 0.700\nI 0.000 0.000 0.400\nI 0.000 0.000 0.600\nI 0.000 0.000 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CuPO4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.62), 422 cm-1(0.63), 492 cm-1(0.15), 543 cm-1(0.45), 925 cm-1(1.0), 985 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52253", "output": "6.15 4.94 5.41\n90 92 90\nLi 0.004 0.994 0.834\nLi 0.250 0.494 0.654\nLi 0.750 0.994 0.346\nLi 0.996 0.494 0.166\nCu 0.495 0.517 0.126\nCu 0.505 0.017 -0.126\nP 0.238 0.990 0.340\nP 0.762 0.490 0.660\nO 0.036 0.095 0.187\nO 0.233 0.094 0.610\nO 0.241 0.675 0.334\nO 0.453 0.095 0.227\nO 0.547 0.595 0.773\nO 0.759 0.175 0.666\nO 0.767 0.594 0.390\nO 0.964 0.595 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNa2Sb.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 141 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1798", "output": "5.45 5.45 5.45\n60 60 60\nK 0.500 0.500 0.500\nNa 0.250 0.250 0.250\nNa 0.750 0.750 0.750\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgBi2S4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 171 cm-1(0.58), 221 cm-1(0.18), 332 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29402", "output": "4.09 7.48 12.57\n86 80 74\nHg 0.000 0.000 0.000\nHg -0.000 0.500 0.500\nBi 0.349 0.442 0.859\nBi 0.779 0.076 0.366\nBi 0.651 0.558 0.141\nBi 0.221 0.924 0.634\nS -0.002 0.834 0.170\nS 0.691 0.681 0.937\nS 0.156 0.361 0.326\nS 0.309 0.319 0.063\nS 0.002 0.166 0.830\nS 0.375 0.826 0.424\nS 0.844 0.639 0.674\nS 0.625 0.174 0.576"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4Sb2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.17), 101 cm-1(0.54), 221 cm-1(0.25), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52256", "output": "8.64 8.64 8.64\n148 148 44\nYb 0.500 0.000 0.500\nYb 0.661 0.661 -0.000\nYb 0.339 0.339 0.000\nYb -0.000 0.500 0.500\nSb 0.140 0.140 0.000\nSb 0.860 0.860 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Sn2O3.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.07), 533 cm-1(1.0), 673 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8127", "output": "5.87 5.87 5.87\n62 62 62\nK 0.500 0.500 0.500\nK 0.000 0.000 0.000\nSn 0.244 0.244 0.244\nSn 0.756 0.756 0.756\nO -0.000 0.500 -0.000\nO 0.000 -0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2Te.\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-1339", "output": "5.75 5.75 5.75\n60 60 59\nK 0.250 0.250 0.250\nK 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: VO2.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.21), 342 cm-1(1.0), 603 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12064", "output": "2.91 2.90 9.63\n73 107 119\nV 0.031 0.013 0.502\nV -0.035 -0.017 0.002\nO 0.594 0.405 0.394\nO 0.736 0.264 0.111\nO 0.401 0.597 0.611\nO 0.259 0.736 0.893"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 231 cm-1(0.4), 342 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28619", "output": "3.35 3.35 37.90\n90 90 120\nTe 0.333 0.667 0.708\nTe 0.333 0.667 0.607\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 0.326\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.514\nSe 0.333 0.667 0.238\nS 0.667 0.333 0.054\nS 0.667 0.333 0.134"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlNO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.07), 80 cm-1(0.07), 1186 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53082", "output": "3.46 4.46 4.46\n79 87 87\nTl 0.000 0.957 0.043\nN 0.500 0.434 0.566\nO 0.450 0.402 0.293\nO 0.550 0.707 0.598"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrB4O7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.14), 623 cm-1(0.25), 714 cm-1(0.87), 764 cm-1(0.84), 864 cm-1(0.6), 955 cm-1(0.71), 985 cm-1(1.0), 1035 cm-1(0.34), 1116 cm-1(0.15), 1186 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57797", "output": "4.26 4.45 10.77\n90 90 90\nSr 0.501 0.289 0.500\nSr 0.001 0.711 0.000\nB 0.006 0.322 0.751\nB 0.506 0.678 0.749\nB 0.030 0.826 0.622\nB 0.530 0.174 0.878\nB 0.530 0.174 0.122\nB 0.030 0.826 0.378\nB 0.506 0.678 0.251\nB 0.006 0.322 0.249\nO 0.425 0.273 0.000\nO 0.925 0.727 0.500\nO 0.959 0.143 0.359\nO 0.459 0.857 0.141\nO 0.363 0.368 0.777\nO 0.863 0.632 0.723\nO 0.867 0.226 0.136\nO 0.363 0.368 0.223\nO 0.367 0.774 0.636\nO 0.367 0.774 0.364\nO 0.867 0.226 0.864\nO 0.959 0.143 0.641\nO 0.863 0.632 0.277\nO 0.459 0.857 0.859"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeI2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.31), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12142", "output": "4.00 4.00 6.75\n90 90 120\nFe 0.000 0.000 0.000\nI 0.333 0.667 0.240\nI 0.667 0.333 0.760"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaO.\nThe space group number is: 139.\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-79526", "output": "3.32 3.32 7.16\n103 103 89\nCa 0.095 0.228 0.323\nCa 0.772 0.905 0.677\nO 0.268 0.402 0.670\nO 0.598 0.732 0.330"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3NO.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.21), 281 cm-1(1.0), 372 cm-1(0.44), 422 cm-1(0.16), 965 cm-1(0.22), 1276 cm-1(0.21), 1628 cm-1(0.31), 1678 cm-1(0.15), 1749 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50997", "output": "4.39 4.04 7.90\n90 90 90\nH 0.190 0.344 0.339\nH 0.690 0.135 0.161\nH 0.269 0.742 0.283\nH 0.310 0.635 0.839\nH 0.731 0.242 0.717\nH 0.806 0.838 0.008\nH 0.194 0.338 -0.008\nH 0.306 0.641 0.492\nH 0.810 0.844 0.661\nH 0.769 0.737 0.217\nH 0.694 0.141 0.508\nH 0.231 0.237 0.783\nN 0.331 0.545 0.369\nN 0.669 0.045 0.631\nN 0.169 0.434 0.869\nN 0.831 0.934 0.131\nO 0.861 0.533 0.841\nO 0.639 0.446 0.341\nO 0.361 0.946 0.659\nO 0.139 0.033 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28478", "output": "3.23 3.23 27.87\n90 90 119\nMo 0.667 0.333 0.347\nW 0.333 0.667 0.115\nW 0.333 0.667 0.579\nSe 0.333 0.667 0.408\nSe 0.333 0.667 0.286\nS 0.667 0.333 0.059\nS 0.667 0.333 0.523\nS 0.667 0.333 0.171\nS 0.667 0.333 0.635"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KGeNO.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.07), 271 cm-1(0.11), 312 cm-1(0.2), 643 cm-1(0.52), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10013", "output": "5.28 5.78 8.13\n90 90 90\nK 0.024 0.046 0.636\nK 0.524 0.454 0.636\nK 0.524 0.954 0.364\nK 0.024 0.546 0.364\nGe 0.993 0.089 0.096\nGe 0.493 0.911 0.904\nGe 0.493 0.411 0.096\nGe 0.993 0.589 0.904\nN 0.647 0.626 0.956\nN 0.147 0.374 0.044\nN 0.147 0.874 0.956\nN 0.647 0.126 0.044\nO 0.528 0.975 0.693\nO 0.528 0.475 0.307\nO 0.028 0.525 0.693\nO 0.028 0.025 0.307"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCaF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.36), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35662", "output": "3.72 3.72 3.72\n90 90 90\nLi 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nF 0.000 0.500 0.500\nF 0.500 0.500 0.000\nF 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UBi2O6.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.54), 352 cm-1(0.26), 593 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34214", "output": "3.89 3.89 9.71\n90 90 120\nU 0.000 0.000 0.000\nBi 0.667 0.333 0.342\nBi 0.333 0.667 0.658\nO 0.667 0.333 0.581\nO 0.333 0.667 0.419\nO 0.667 0.333 0.954\nO 0.333 0.667 0.046\nO 0.000 0.000 0.211\nO 0.000 0.000 0.789"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.81), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29174", "output": "3.29 3.29 34.45\n89 90 120\nMo 0.333 0.666 0.095\nW 0.333 0.667 0.467\nW 0.667 0.333 0.281\nW 0.667 0.334 0.660\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.326\nS 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYF4.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.37), 221 cm-1(0.66), 271 cm-1(1.0), 352 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31147", "output": "7.69 10.14 6.62\n29 54 40\nNa 0.500 0.000 -0.000\nNa 0.250 0.500 0.000\nY -0.000 0.000 -0.000\nY 0.750 0.500 0.000\nF 0.375 0.983 0.767\nF 0.108 0.517 0.733\nF 0.375 0.517 0.233\nF 0.875 0.017 0.733\nF 0.108 0.017 0.233\nF 0.875 0.483 0.267\nF 0.642 0.483 0.767\nF 0.642 0.983 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.76), 452 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7766", "output": "3.70 3.70 5.86\n90 90 120\nTb 0.667 0.333 0.752\nTb 0.333 0.667 0.248\nO 0.667 0.333 0.354\nO 0.333 0.667 0.646\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Si3H.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29215", "output": "3.88 3.88 11.50\n80 80 60\nSi 0.416 0.416 0.752\nSi 0.584 0.584 0.248\nSi 0.345 0.345 0.964\nSi 0.655 0.655 0.036\nSi 0.772 0.772 0.684\nSi 0.228 0.228 0.316\nH 0.816 0.817 0.551\nH 0.184 0.183 0.449"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4SnSe4.\nThe space group number is: 114.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.96), 191 cm-1(1.0), 221 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12950", "output": "8.17 8.17 7.30\n90 90 90\nNa 0.196 0.407 0.029\nNa 0.593 0.196 0.971\nNa 0.407 0.804 0.971\nNa 0.804 0.593 0.029\nNa 0.696 0.093 0.471\nNa 0.304 0.907 0.471\nNa 0.907 0.696 0.529\nNa 0.093 0.304 0.529\nSn 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nSe 0.255 0.597 0.693\nSe 0.745 0.403 0.693\nSe 0.097 0.755 0.193\nSe 0.245 0.097 0.807\nSe 0.755 0.903 0.807\nSe 0.903 0.245 0.193\nSe 0.597 0.745 0.307\nSe 0.403 0.255 0.307"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlCdN3O6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.07), 1246 cm-1(1.0), 1327 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10760", "output": "5.38 5.38 5.38\n90 90 90\nTl 0.627 0.627 0.627\nCd 0.100 0.100 0.100\nN 0.162 0.552 0.115\nN 0.552 0.115 0.162\nN 0.115 0.162 0.552\nO 0.670 0.318 0.160\nO 0.160 0.670 0.318\nO 0.920 0.151 0.682\nO 0.682 0.920 0.151\nO 0.151 0.682 0.920\nO 0.318 0.160 0.670"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdGa2Te4.\nThe space group number is: 82.\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-3246", "output": "6.20 6.20 7.42\n114 114 90\nCd 0.000 0.000 0.000\nGa 0.250 0.750 0.500\nGa 0.500 0.500 -0.000\nTe 0.418 0.387 0.279\nTe 0.109 0.582 0.721\nTe 0.613 0.139 0.721\nTe 0.861 0.891 0.279"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2Br2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.92), 171 cm-1(0.58), 231 cm-1(1.0), 332 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29339", "output": "6.72 6.79 7.43\n67 67 60\nNb 0.875 0.252 1.000\nNb 0.125 0.748 0.000\nSe 0.741 0.039 0.864\nSe 0.259 0.961 0.136\nSe 0.081 0.092 0.670\nSe 0.919 0.908 0.330\nBr 0.583 0.650 0.769\nBr 0.417 0.350 0.231\nBr 0.828 0.522 0.230\nBr 0.172 0.478 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyHO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(1.0), 452 cm-1(0.17), 1206 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50080", "output": "3.51 3.51 9.22\n89 90 119\nDy 0.000 0.000 -0.000\nDy 1.000 1.000 0.500\nH 0.333 0.667 0.250\nH 0.667 0.333 0.750\nO 0.333 0.667 0.117\nO 0.333 0.667 0.383\nO 0.667 0.333 0.883\nO 0.667 0.333 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuSe.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.44), 121 cm-1(0.3), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3033", "output": "5.37 5.37 6.91\n90 90 101\nRb 0.632 0.368 0.250\nRb 0.368 0.632 0.750\nAu 0.000 0.000 0.000\nAu 0.000 0.000 0.500\nSe 0.210 0.790 0.250\nSe 0.790 0.210 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.12), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8082", "output": "3.93 3.93 3.93\n90 90 90\nSr 0.000 0.000 0.000\nTi 0.500 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2O.\nThe space group number is: 225.\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-1387", "output": "3.92 3.92 3.92\n60 59 59\nNa 0.750 0.750 0.750\nNa 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: GaP.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28372", "output": "3.88 3.88 8.17\n76 76 60\nGa 0.590 0.590 0.231\nGa 0.410 0.410 0.769\nP 0.902 0.902 0.294\nP 0.098 0.098 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Br2O.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.24), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12916", "output": "3.88 6.78 10.33\n90 90 90\nBr 0.640 0.321 0.507\nBr 0.360 0.821 0.493\nBr 0.860 0.321 0.007\nBr 0.140 0.821 0.993\nBr 0.096 0.496 0.227\nBr 0.904 -0.004 0.773\nBr 0.404 0.496 0.727\nBr 0.596 -0.004 0.273\nO 0.350 0.705 0.148\nO 0.650 0.205 0.852\nO 0.150 0.705 0.648\nO 0.850 0.205 0.352"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaTe.\nThe space group number is: 221.\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-8010", "output": "4.23 4.23 4.23\n90 90 90\nBa 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: TlP5.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.54), 80 cm-1(0.97), 161 cm-1(0.82), 221 cm-1(0.32), 342 cm-1(0.3), 392 cm-1(1.0), 442 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14213", "output": "6.55 7.03 12.33\n90 90 90\nTl 0.500 0.015 0.341\nTl 0.500 0.985 0.841\nTl 0.000 0.778 0.499\nTl 0.000 0.222 -0.001\nP 0.000 0.346 0.509\nP 0.000 0.654 0.009\nP 0.000 0.170 0.359\nP 0.000 0.830 0.859\nP 0.000 0.383 0.228\nP 0.000 0.617 0.728\nP 0.253 0.592 0.262\nP 0.747 0.408 0.762\nP 0.747 0.592 0.262\nP 0.250 0.786 0.111\nP 0.500 0.340 0.511\nP 0.750 0.214 0.611\nP 0.750 0.786 0.111\nP 0.250 0.214 0.611\nP 0.500 0.614 0.717\nP 0.500 0.386 0.217\nP 0.500 0.647 0.542\nP 0.500 0.353 0.042\nP 0.253 0.408 0.762\nP 0.500 0.660 0.011"}, {"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(0.88), 693 cm-1(1.0), 724 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54443", "output": "5.46 5.46 5.10\n90 90 120\nLi 0.000 0.000 0.423\nLi 0.000 0.000 0.923\nI 0.667 0.333 0.490\nI 0.333 0.667 0.990\nO 0.257 0.340 0.161\nO 0.660 0.918 0.161\nO 0.743 0.660 0.661\nO 0.340 0.082 0.661\nO 0.918 0.257 0.661\nO 0.082 0.743 0.161"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2ZnN2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.2), 191 cm-1(0.32), 251 cm-1(0.9), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2946", "output": "3.85 3.86 6.99\n106 106 90\nSr 0.659 0.659 0.317\nSr 0.341 0.341 0.683\nZn 0.000 0.000 0.000\nN 0.857 0.857 0.713\nN 0.143 0.143 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.29), 322 cm-1(0.64), 372 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29728", "output": "3.70 3.70 8.29\n89 90 89\nYb 0.500 0.000 0.842\nYb 0.000 0.500 0.158\nBr 0.500 -0.000 0.345\nBr -0.000 0.500 0.655\nO 1.000 -0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hf3SnO8.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.13), 201 cm-1(0.51), 271 cm-1(0.87), 352 cm-1(0.89), 432 cm-1(0.89), 492 cm-1(1.0), 523 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47639", "output": "4.90 5.76 5.24\n90 90 90\nHf 0.000 0.182 0.000\nHf 0.500 0.680 0.000\nHf 0.500 0.324 0.500\nSn 0.000 0.828 0.500\nO 0.226 0.893 0.172\nO 0.228 0.105 0.676\nO 0.278 0.393 0.171\nO 0.271 0.603 0.672\nO 0.729 0.603 0.328\nO 0.722 0.393 0.829\nO 0.774 0.893 0.828\nO 0.772 0.105 0.324"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPbO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.12), 211 cm-1(1.0), 362 cm-1(0.17), 492 cm-1(0.33), 673 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3450", "output": "3.90 3.90 4.31\n90 90 90\nTi 0.500 0.500 0.583\nPb 0.000 0.000 0.122\nO 0.000 0.500 0.495\nO 0.500 0.000 0.495\nO 0.500 0.500 0.995"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbDyS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 231 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1531", "output": "7.97 7.97 7.97\n29 29 29\nRb 0.000 0.000 0.000\nDy 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: NbOF3.\nThe space group number is: 78.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.35), 422 cm-1(0.32), 462 cm-1(0.76), 513 cm-1(0.25), 553 cm-1(1.0), 633 cm-1(0.32), 1025 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47741", "output": "5.47 9.48 5.47\n90 89 89\nNb 0.553 0.501 0.079\nNb 0.079 0.251 0.447\nNb 0.921 0.751 0.553\nNb 0.447 0.001 0.921\nO 0.288 0.595 0.032\nO 0.967 0.845 0.288\nO 0.033 0.345 0.712\nO 0.712 0.095 0.968\nF 0.104 0.873 0.783\nF 0.602 0.856 0.680\nF 0.177 0.616 0.532\nF 0.320 0.106 0.602\nF 0.680 0.606 0.398\nF 0.468 0.866 0.177\nF 0.398 0.356 0.320\nF 0.896 0.373 0.217\nF 0.532 0.366 0.823\nF 0.217 0.123 0.104\nF 0.823 0.116 0.468\nF 0.783 0.623 0.896"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbTe.\nThe space group number is: 164.\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-10173", "output": "4.36 4.36 24.26\n90 90 120\nSb 0.000 0.000 0.872\nSb 0.000 0.000 0.128\nSb 0.333 0.667 0.708\nSb 0.667 0.333 0.292\nSb 0.333 0.667 0.468\nSb 0.667 0.333 0.532\nTe 0.333 0.667 0.942\nTe 0.667 0.333 0.058\nTe 0.333 0.667 0.210\nTe 0.667 0.333 0.790\nTe 0.000 0.000 0.637\nTe 0.000 0.000 0.363"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(0.51), 432 cm-1(0.35), 472 cm-1(0.17), 884 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46250", "output": "5.07 5.23 6.64\n90 90 90\nLi 0.005 0.676 0.249\nLi 0.505 0.324 0.251\nLi 0.505 0.324 0.749\nLi 0.005 0.676 0.751\nCr 0.999 0.181 0.000\nCr 0.499 0.819 0.500\nO 0.070 0.871 0.000\nO 0.674 0.224 0.000\nO 0.123 0.321 0.203\nO 0.623 0.679 0.297\nO 0.174 0.776 0.500\nO 0.570 0.129 0.500\nO 0.623 0.679 0.703\nO 0.123 0.321 0.797"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBiO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 382 cm-1(1.0), 683 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8575", "output": "3.78 3.78 3.78\n90 90 90\nAl 0.500 0.500 0.500\nBi 0.000 0.000 0.000\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaCuCl4.\nThe space group number is: 112.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 201 cm-1(0.19), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13017", "output": "5.30 5.30 10.34\n90 90 90\nGa 0.500 0.000 0.750\nGa 0.000 0.500 0.250\nCu 0.000 0.000 0.500\nCu 0.000 0.000 0.000\nCl 0.264 0.751 0.628\nCl 0.751 0.736 0.372\nCl 0.249 0.264 0.372\nCl 0.736 0.751 0.872\nCl 0.264 0.249 0.872\nCl 0.736 0.249 0.628\nCl 0.751 0.264 0.128\nCl 0.249 0.736 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30569", "output": "4.64 4.64 4.64\n41 41 41\nSn 0.500 0.500 0.500\nO 0.756 0.756 0.756\nO 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2ThF6.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.19), 141 cm-1(0.32), 171 cm-1(0.46), 271 cm-1(1.0), 362 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21037", "output": "5.98 5.98 3.85\n90 90 120\nNa 0.667 0.333 0.420\nNa 0.333 0.667 0.580\nTh 0.000 0.000 0.000\nF 0.253 0.253 0.500\nF 0.747 -0.000 0.500\nF -0.000 0.747 0.500\nF 0.000 0.383 0.000\nF 0.383 0.000 0.000\nF 0.617 0.617 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaScAs2O7.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.27), 352 cm-1(0.11), 452 cm-1(0.26), 734 cm-1(0.36), 804 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26382", "output": "4.88 5.63 5.63\n102 97 97\nNa 0.500 0.245 0.755\nSc 0.500 0.632 0.368\nAs 0.085 0.747 0.822\nAs 0.915 0.178 0.253\nO 0.247 0.623 0.039\nO 0.778 0.571 0.670\nO 0.305 0.839 0.636\nO 0.753 0.961 0.377\nO -0.000 0.042 0.958\nO 0.695 0.364 0.161\nO 0.222 0.330 0.429"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnO.\nThe space group number is: 225.\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-7991", "output": "3.06 3.06 3.06\n59 59 59\nZn 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CS2NF5.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(0.38), 724 cm-1(1.0), 774 cm-1(0.95), 1005 cm-1(0.12), 1920 cm-1(0.99).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32465", "output": "4.78 7.18 7.75\n96 90 89\nC 0.628 0.484 0.220\nC 0.372 0.516 0.780\nS 0.111 0.193 0.772\nS 0.889 0.807 0.228\nS 0.474 0.324 0.293\nS 0.526 0.676 0.707\nN 0.747 0.603 0.146\nN 0.253 0.397 0.854\nF 0.048 0.713 0.384\nF 0.969 -0.004 0.698\nF 0.843 0.236 0.893\nF 0.952 0.287 0.616\nF 0.260 0.088 0.920\nF 0.157 0.764 0.107\nF 0.740 0.912 0.080\nF 0.372 0.137 0.643\nF 0.031 0.004 0.302\nF 0.628 0.863 0.357"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HC.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 1146 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79762", "output": "2.54 2.54 4.63\n90 90 120\nH 0.667 0.333 0.210\nH 0.333 0.667 0.790\nC 0.667 0.333 0.450\nC 0.333 0.667 0.550"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeI2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 422 cm-1(0.32), 442 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22665", "output": "5.96 6.05 7.07\n115 114 90\nBe 0.000 0.750 -0.000\nBe -0.000 0.250 -0.000\nI 0.894 0.619 0.237\nI 0.343 0.119 0.237\nI 0.657 0.881 0.763\nI 0.106 0.381 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 151 cm-1(0.21), 281 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38029", "output": "4.03 4.03 7.30\n90 90 90\nSn 0.500 0.000 0.796\nSn 0.000 0.500 0.204\nCl 0.000 0.500 0.651\nCl 0.500 0.000 0.349\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: YBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 281 cm-1(1.0), 422 cm-1(0.35), 462 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26409", "output": "3.89 3.89 8.96\n90 90 90\nY 0.000 0.000 0.000\nBi 0.500 0.500 0.281\nBi 0.500 0.500 0.719\nCl 0.000 0.000 0.500\nO 0.000 0.500 0.154\nO 0.500 0.000 0.846\nO 0.500 0.000 0.154\nO 0.000 0.500 0.846"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeO.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 673 cm-1(0.57), 714 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20778", "output": "2.71 2.71 4.41\n90 90 119\nBe 0.333 0.667 0.000\nBe 0.667 0.333 0.500\nO 0.333 0.667 0.622\nO 0.667 0.333 0.122"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGaGeH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.08), 251 cm-1(0.07), 714 cm-1(1.0), 1166 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35741", "output": "4.14 4.14 4.77\n90 90 120\nCa 0.000 0.000 -0.001\nGa 0.667 0.333 0.565\nGe 0.333 0.667 0.422\nH 0.667 0.333 0.932"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSnAs2.\nThe space group number is: 122.\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-8080", "output": "5.93 5.93 7.29\n114 114 90\nZn 0.000 0.000 0.000\nZn 0.250 0.750 0.500\nSn 0.500 0.500 0.000\nSn 0.750 0.250 0.500\nAs 0.351 0.375 0.250\nAs 0.899 0.875 0.250\nAs 0.125 0.649 0.750\nAs 0.625 0.101 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CrO4.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 161 cm-1(0.12), 302 cm-1(0.34), 352 cm-1(0.34), 432 cm-1(0.35), 482 cm-1(0.73), 834 cm-1(1.0), 874 cm-1(0.78), 915 cm-1(0.88), 945 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46283", "output": "5.20 5.17 7.77\n79 108 116\nLi 0.704 0.346 0.194\nLi 0.279 0.688 0.608\nLi 0.978 0.122 0.528\nLi 0.081 0.192 0.972\nCr 0.323 0.705 0.223\nCr 0.668 0.333 0.745\nO 0.133 0.847 0.058\nO 0.396 0.477 0.141\nO 0.633 0.964 0.331\nO 0.108 0.519 0.367\nO 0.975 0.343 0.708\nO 0.356 0.084 0.625\nO 0.658 0.651 0.698\nO 0.705 0.238 0.964"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcH3.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(1.0), 945 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42876", "output": "4.11 4.11 4.11\n60 60 60\nAc 0.750 0.750 0.750\nH 0.000 0.000 0.000\nH 0.500 0.500 0.500\nH 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfSe3.\nThe space group number is: 11.\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-7808", "output": "5.43 3.73 9.50\n90 97 90\nHf 0.285 0.750 0.657\nHf 0.715 0.250 0.343\nSe 0.894 0.750 0.169\nSe 0.106 0.250 0.831\nSe 0.238 0.250 0.447\nSe 0.762 0.750 0.553\nSe 0.547 0.250 0.825\nSe 0.453 0.750 0.175"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCaAlF7.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.34), 191 cm-1(0.34), 241 cm-1(0.31), 372 cm-1(0.79), 563 cm-1(1.0), 603 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23033", "output": "5.38 5.40 19.52\n90 103 90\nBa 0.681 0.761 0.433\nBa 0.319 0.761 0.067\nBa 0.319 0.239 0.567\nBa 0.681 0.239 0.933\nCa 0.500 0.321 0.250\nCa 0.000 0.794 0.250\nCa 0.500 0.679 0.750\nCa 0.000 0.206 0.750\nAl 0.182 0.774 0.881\nAl 0.818 0.774 0.619\nAl 0.818 0.226 0.119\nAl 0.182 0.226 0.381\nF 0.882 0.139 0.319\nF 0.964 0.407 0.064\nF 0.118 0.861 0.681\nF 0.882 0.861 0.819\nF 0.118 0.139 0.181\nF 0.725 0.362 0.808\nF 0.761 0.486 0.174\nF 0.761 0.514 0.674\nF 0.239 0.514 0.826\nF 0.275 0.362 0.692\nF 0.036 0.407 0.436\nF 0.239 0.486 0.326\nF 0.036 0.593 0.936\nF 0.657 0.970 0.676\nF 0.502 0.719 0.560\nF 0.498 0.719 0.940\nF 0.498 0.281 0.440\nF 0.502 0.281 0.060\nF 0.725 0.638 0.308\nF 0.343 0.970 0.824\nF 0.343 0.030 0.324\nF 0.657 0.030 0.176\nF 0.161 0.951 0.434\nF 0.839 0.951 0.066\nF 0.839 0.049 0.566\nF 0.161 0.049 0.934\nF 0.964 0.593 0.564\nF 0.275 0.638 0.192"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnBi2O6.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.17), 171 cm-1(0.55), 251 cm-1(0.2), 312 cm-1(0.31), 382 cm-1(1.0), 432 cm-1(0.58), 583 cm-1(0.46), 683 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11610", "output": "5.29 5.29 4.92\n90 90 90\nTi 0.500 0.500 0.415\nZn 0.000 0.000 0.445\nBi 0.000 0.500 0.993\nBi 0.500 0.000 0.993\nO 0.257 0.257 0.274\nO 0.257 0.743 0.274\nO 0.000 0.000 0.831\nO 0.500 0.500 0.780\nO 0.743 0.743 0.274\nO 0.743 0.257 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4Mo3WSe4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.33), 231 cm-1(1.0), 261 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29064", "output": "3.45 3.45 36.17\n90 89 120\nTe 0.333 0.667 0.333\nTe 0.333 0.667 0.711\nTe 0.333 0.666 0.229\nTe 0.333 0.666 0.609\nMo 0.333 0.667 0.091\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.660\nW 0.667 0.333 0.281\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.425\nSe 0.667 0.334 0.137\nSe 0.667 0.333 0.516"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaF2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.7), 231 cm-1(0.79), 281 cm-1(1.0), 342 cm-1(0.17), 412 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57562", "output": "3.49 4.15 5.94\n90 90 90\nCa 0.000 0.144 0.702\nCa 0.000 0.856 0.202\nF 0.500 0.092 0.980\nF 0.000 0.633 0.851\nF 0.000 0.367 0.351\nF 0.500 0.908 0.480"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSbPt.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.68), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8119", "output": "4.52 4.52 4.52\n59 60 60\nSc 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: BaNaP.\nThe space group number is: 189.\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-3036", "output": "7.96 7.96 4.69\n90 90 120\nBa 0.413 0.413 0.500\nBa 0.000 0.587 0.500\nBa 0.587 0.000 0.500\nNa -0.000 0.242 0.000\nNa 0.242 -0.000 0.000\nNa 0.758 0.758 0.000\nP 0.667 0.333 0.000\nP 0.000 0.000 0.500\nP 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBi2F7.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.62), 141 cm-1(1.0), 161 cm-1(1.0), 261 cm-1(0.54), 291 cm-1(0.29), 352 cm-1(0.37), 392 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53573", "output": "3.79 4.44 10.28\n95 96 63\nK 0.630 0.585 0.680\nBi 0.940 0.124 0.981\nBi 0.510 0.181 0.349\nF 0.296 0.335 0.881\nF -0.048 -0.034 0.770\nF 0.112 0.971 0.244\nF 0.181 0.089 0.510\nF 0.831 0.619 0.366\nF 0.640 0.717 0.988\nF 0.386 0.318 0.137"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAlF4.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.13), 241 cm-1(0.09), 322 cm-1(1.0), 563 cm-1(0.71), 653 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57770", "output": "6.30 7.27 7.28\n90 90 90\nRb 0.533 0.500 0.000\nRb 0.467 0.000 0.500\nRb 0.487 0.000 0.000\nRb 0.513 0.500 0.500\nAl 0.000 0.750 0.250\nAl 0.000 0.250 0.750\nAl 0.000 0.250 0.250\nAl 0.000 0.750 0.750\nF 0.970 0.500 0.296\nF 0.970 0.500 0.704\nF 0.979 0.705 0.000\nF 0.979 0.295 0.000\nF 0.021 0.205 0.500\nF 0.021 0.795 0.500\nF 0.719 0.772 0.739\nF 0.281 0.728 0.761\nF 0.281 0.272 0.761\nF 0.281 0.728 0.239\nF 0.030 0.000 0.796\nF 0.281 0.272 0.239\nF 0.719 0.228 0.739\nF 0.719 0.772 0.261\nF 0.719 0.228 0.261\nF 0.030 0.000 0.204"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2CdSe4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.25), 302 cm-1(0.74), 322 cm-1(1.0), 362 cm-1(0.81).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2211", "output": "5.81 5.81 6.80\n115 115 90\nAl 0.250 0.750 0.500\nAl 0.500 0.500 -0.000\nCd 0.000 0.000 0.000\nSe 0.865 0.874 0.277\nSe 0.412 0.403 0.277\nSe 0.126 0.588 0.723\nSe 0.597 0.135 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuO2.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.13), 382 cm-1(0.26), 412 cm-1(0.14), 523 cm-1(0.11), 573 cm-1(1.0), 593 cm-1(0.66), 653 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44568", "output": "5.07 5.07 7.45\n54 125 148\nLi 0.700 0.300 0.933\nLi 0.974 0.026 0.468\nCu 0.116 0.884 0.245\nCu 0.846 0.154 0.727\nO 0.240 0.760 0.769\nO 0.451 0.549 0.682\nO 0.517 0.483 0.297\nO 0.721 0.279 0.203"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.4), 281 cm-1(1.0), 332 cm-1(0.36), 402 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28964", "output": "3.26 3.26 34.59\n89 90 119\nMo 0.667 0.333 0.279\nW 0.333 0.667 0.093\nW 0.333 0.667 0.472\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.328\nSe 0.667 0.333 0.423\nSe 0.667 0.333 0.521\nSe 0.333 0.667 0.230\nS 0.333 0.666 0.703\nS 0.667 0.334 0.048\nS 0.667 0.334 0.138\nS 0.333 0.666 0.613"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaDySe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.3), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37170", "output": "4.12 4.12 7.31\n73 73 60\nNa 0.500 0.500 0.500\nDy 0.000 0.000 0.000\nSe 0.744 0.744 0.768\nSe 0.256 0.256 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.64), 221 cm-1(0.15), 332 cm-1(0.42), 402 cm-1(0.26), 462 cm-1(0.45), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47996", "output": "4.78 5.24 4.78\n62 90 117\nLi 0.500 0.000 0.500\nLi 0.750 0.500 0.750\nMn 0.000 0.000 0.000\nF 0.408 0.233 0.114\nF 0.653 0.767 0.408\nF 0.825 0.233 0.653\nF 0.114 0.767 0.825"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnP2S6.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.31), 261 cm-1(0.27), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29284", "output": "7.38 7.38 7.38\n48 48 48\nSn 0.666 0.666 0.666\nP 0.276 0.276 0.276\nP 0.392 0.392 0.392\nS 0.250 0.570 0.922\nS 0.922 0.250 0.570\nS 0.570 0.922 0.250\nS 0.741 0.426 0.092\nS 0.092 0.741 0.426\nS 0.426 0.092 0.741"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn2F6.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.08), 151 cm-1(1.0), 221 cm-1(0.35), 251 cm-1(0.45), 312 cm-1(0.2), 432 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48312", "output": "4.36 5.21 5.21\n115 90 90\nLi 0.007 -0.000 0.000\nMn 0.505 0.327 0.676\nMn 0.505 0.676 0.328\nF 0.262 0.990 0.329\nF 0.749 0.013 0.674\nF 0.262 0.329 -0.010\nF 0.736 0.361 0.362\nF 0.749 0.673 0.013\nF 0.274 0.642 0.643"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdI2.\nThe space group number is: 156.\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-29993", "output": "4.29 4.29 27.49\n90 90 120\nCd 0.000 0.000 0.562\nCd 0.667 0.333 0.312\nCd 0.667 0.333 0.812\nCd 0.667 0.333 0.063\nI 0.333 0.667 0.376\nI 0.333 0.667 0.126\nI 0.333 0.667 0.876\nI 0.000 0.000 -0.001\nI 0.667 0.333 0.499\nI 0.000 0.000 0.749\nI 0.333 0.667 0.626\nI 0.000 0.000 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CN2.\nThe space group number is: 119.\nThe infrared (IR) spectrum shows main peaks at: 925 cm-1(1.0), 1266 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36406", "output": "2.46 2.46 3.47\n110 110 90\nC 0.250 0.750 0.500\nN 0.612 0.612 0.224\nN 0.388 0.388 0.776"}, {"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: 60 cm-1(0.11), 231 cm-1(0.34), 291 cm-1(0.2), 563 cm-1(0.11), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34229", "output": "5.37 5.37 6.27\n115 115 90\nK 0.553 0.158 0.711\nK 0.447 0.447 0.289\nK 0.158 0.553 0.711\nK 0.841 0.841 0.289\nC 0.000 0.000 -0.000\nO 0.932 0.239 0.171\nO 0.239 0.932 0.171\nO 0.761 0.761 0.828\nO 0.068 0.068 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoCuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 593 cm-1(1.0), 673 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31290", "output": "5.91 5.91 5.91\n28 28 28\nCo 0.500 0.500 0.500\nCu 0.000 0.000 0.000\nO 0.891 0.891 0.891\nO 0.109 0.109 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(0.11), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28413", "output": "3.19 3.19 21.00\n90 90 120\nMo 0.667 0.333 0.447\nMo 0.333 0.667 0.151\nS 0.333 0.667 0.522\nS 0.667 0.333 0.225\nS 0.333 0.667 0.373\nS 0.667 0.333 0.076"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgAl2S4.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.37), 352 cm-1(1.0), 523 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4879", "output": "12.40 12.40 12.40\n17 17 17\nMg 0.000 0.000 0.000\nAl 0.236 0.236 0.236\nAl 0.764 0.764 0.764\nS 0.123 0.123 0.123\nS 0.877 0.877 0.877\nS 0.296 0.296 0.296\nS 0.704 0.704 0.704"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo2WSe4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.32), 131 cm-1(0.33), 181 cm-1(0.73), 241 cm-1(1.0), 291 cm-1(0.2), 332 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28480", "output": "3.41 3.41 20.50\n94 89 120\nTe 0.525 0.050 -0.077\nTe 0.586 0.173 0.107\nMo 0.222 0.445 0.015\nMo 0.669 0.338 0.353\nW 0.442 0.884 0.673\nSe 0.363 0.725 0.434\nSe 0.748 0.496 0.592\nSe 0.802 0.605 0.754\nSe 0.309 0.617 0.272"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Ge2O5.\nThe space group number is: 37.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.32), 332 cm-1(0.19), 452 cm-1(0.93), 472 cm-1(0.88), 513 cm-1(0.57), 553 cm-1(0.28), 693 cm-1(0.79), 724 cm-1(0.67), 774 cm-1(1.0), 905 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10198", "output": "5.01 5.96 8.27\n111 90 89\nLi 0.606 0.703 0.110\nLi 0.106 0.593 0.890\nLi 0.106 0.403 0.110\nLi 0.606 0.293 0.890\nGe 0.100 0.014 0.708\nGe 0.100 0.983 0.292\nGe 0.600 0.305 0.292\nGe 0.600 0.691 0.708\nO 0.499 0.498 0.500\nO 0.955 0.746 0.731\nO 0.455 0.015 0.269\nO 0.455 0.981 0.731\nO 0.955 0.250 0.269\nO 0.989 0.724 0.131\nO 0.989 0.273 0.869\nO 0.489 0.404 0.131\nO 0.489 0.592 0.869\nO -0.001 0.998 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNbO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.16), 141 cm-1(0.1), 221 cm-1(1.0), 251 cm-1(0.3), 312 cm-1(0.27), 543 cm-1(1.0), 583 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9604", "output": "5.64 5.64 5.64\n58 58 58\nNa 0.274 0.274 0.274\nNa 0.774 0.774 0.774\nNb 0.013 0.013 0.013\nNb 0.513 0.513 0.513\nO 0.243 0.824 0.674\nO 0.824 0.674 0.243\nO 0.674 0.243 0.824\nO 0.174 0.324 0.743\nO 0.743 0.174 0.324\nO 0.324 0.743 0.174"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgClO2.\nThe space group number is: 54.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 241 cm-1(0.34), 372 cm-1(0.11), 683 cm-1(1.0), 704 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13904", "output": "6.00 6.10 6.66\n90 90 90\nAg 0.500 0.250 0.104\nAg 0.000 0.250 0.896\nAg 0.500 0.750 0.896\nAg 0.000 0.750 0.104\nCl 0.000 0.750 0.622\nCl 0.000 0.250 0.378\nCl 0.500 0.750 0.378\nCl 0.500 0.250 0.622\nO 0.654 0.396 0.766\nO 0.154 0.104 0.234\nO 0.846 0.396 0.234\nO 0.346 0.104 0.766\nO 0.346 0.604 0.234\nO 0.654 0.896 0.234\nO 0.154 0.604 0.766\nO 0.846 0.896 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaMg2Bi2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.38), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4053", "output": "4.91 4.91 8.29\n90 90 120\nBa 0.000 0.000 0.000\nMg 0.667 0.333 0.376\nMg 0.333 0.667 0.624\nBi 0.333 0.667 0.263\nBi 0.667 0.333 0.737"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo2Se3S.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28601", "output": "3.29 3.29 34.32\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.467\nMo 0.667 0.333 0.281\nMo 0.667 0.333 0.660\nSe 0.333 0.667 0.709\nSe 0.667 0.333 0.046\nSe 0.667 0.333 0.418\nSe 0.667 0.333 0.144\nSe 0.667 0.333 0.516\nSe 0.333 0.667 0.611\nS 0.333 0.667 0.326\nS 0.333 0.667 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWSe.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.89), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29194", "output": "3.51 3.51 37.61\n90 90 120\nTe 0.333 0.667 0.326\nTe 0.333 0.667 0.709\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.518\nTe 0.333 0.667 0.229\nTe 0.333 0.667 0.611\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 0.660\nSe 0.667 0.333 0.054\nSe 0.667 0.333 0.140"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4CSN2.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.63), 452 cm-1(0.49), 744 cm-1(0.1), 1085 cm-1(0.17), 1367 cm-1(1.0), 1397 cm-1(0.53), 1568 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33031", "output": "7.87 6.37 4.85\n90 90 90\nH 0.698 0.177 0.115\nH 0.698 0.823 0.115\nH 0.198 0.823 0.885\nH 0.198 0.177 0.885\nH 0.568 0.316 0.877\nH 0.568 0.684 0.877\nH 0.068 0.684 0.123\nH 0.068 0.316 0.123\nC 0.550 0.000 0.850\nC 0.050 0.000 0.150\nS 0.402 0.000 0.595\nS -0.098 0.000 0.405\nN 0.611 0.180 -0.044\nN 0.611 0.820 -0.044\nN 0.111 0.820 0.044\nN 0.111 0.180 0.044"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi2AsO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.12), 382 cm-1(0.42), 432 cm-1(0.84), 452 cm-1(1.0), 754 cm-1(0.88), 784 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10460", "output": "5.07 5.22 7.03\n90 90 90\nNa 0.521 0.786 0.000\nNa 0.021 0.214 0.500\nLi 0.508 0.322 0.250\nLi 0.008 0.678 0.750\nLi 0.508 0.322 0.750\nLi 0.008 0.678 0.250\nAs 0.499 0.811 0.500\nAs 0.999 0.189 0.000\nO 0.063 0.863 0.000\nO 0.661 0.230 0.000\nO 0.563 0.137 0.500\nO 0.161 0.770 0.500\nO 0.130 0.330 0.200\nO 0.630 0.670 0.300\nO 0.630 0.670 0.700\nO 0.130 0.330 0.800"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2PbO4.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 141 cm-1(0.11), 352 cm-1(0.28), 422 cm-1(0.49), 603 cm-1(0.56), 653 cm-1(0.28), 784 cm-1(1.0), 854 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12398", "output": "5.14 5.30 8.53\n90 90 119\nAl 0.640 0.345 0.446\nAl 0.296 0.655 0.554\nAl 0.640 0.345 0.054\nAl 0.296 0.655 0.946\nPb 0.028 0.054 0.250\nPb 0.974 0.946 0.750\nO 0.538 0.376 0.250\nO 0.163 0.624 0.750\nO 0.354 -0.000 0.500\nO 0.354 -0.000 0.000\nO 0.001 0.378 0.445\nO 0.622 0.622 0.555\nO 0.622 0.622 0.945\nO 0.001 0.378 0.055"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoO3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.1), 251 cm-1(0.72), 332 cm-1(0.16), 402 cm-1(0.16), 513 cm-1(1.0), 734 cm-1(1.0), 935 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12010", "output": "3.71 3.92 14.08\n90 90 90\nMo 0.250 0.426 0.604\nMo 0.750 0.574 0.396\nMo 0.750 0.926 0.896\nMo 0.250 0.074 0.104\nO 0.250 0.466 0.722\nO 0.750 0.534 0.278\nO 0.750 0.966 0.778\nO 0.250 0.034 0.222\nO 0.250 0.500 0.434\nO 0.750 0.500 0.566\nO 0.750 -0.000 0.066\nO 0.250 0.000 0.934\nO 0.250 0.981 0.588\nO 0.750 0.481 0.912\nO 0.750 0.019 0.412\nO 0.250 0.519 0.088"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2SmF5.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.3), 191 cm-1(0.85), 231 cm-1(0.31), 261 cm-1(0.36), 291 cm-1(0.59), 312 cm-1(1.0), 342 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22904", "output": "6.61 7.44 10.79\n90 90 90\nK 0.535 0.252 0.171\nK 0.465 0.752 0.829\nK 0.965 0.252 0.671\nK 0.035 0.752 0.329\nK 0.535 0.760 0.171\nK 0.465 0.260 0.829\nK 0.965 0.760 0.671\nK 0.035 0.260 0.329\nSm 0.067 0.006 0.004\nSm 0.933 0.506 0.996\nSm 0.567 0.506 0.496\nSm 0.433 0.006 0.504\nF 0.849 0.222 0.921\nF 0.849 0.791 0.921\nF 0.151 0.291 0.079\nF 0.909 0.506 0.490\nF 0.091 0.006 0.510\nF 0.591 0.506 0.990\nF 0.409 0.006 0.010\nF 0.151 0.722 0.079\nF 0.349 0.722 0.579\nF 0.363 0.506 0.328\nF 0.333 0.006 0.301\nF 0.667 0.506 0.699\nF 0.167 0.006 0.801\nF 0.833 0.506 0.199\nF 0.349 0.291 0.579\nF 0.637 0.006 0.672\nF 0.137 0.506 0.828\nF 0.863 0.006 0.172\nF 0.651 0.222 0.421\nF 0.651 0.791 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VOF5.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.18), 221 cm-1(0.56), 251 cm-1(0.73), 302 cm-1(0.34), 352 cm-1(0.57), 482 cm-1(1.0), 693 cm-1(0.86), 965 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46898", "output": "5.37 5.37 5.37\n112 71 72\nLi 0.507 0.244 0.751\nLi 0.507 0.742 0.249\nV 0.008 -0.008 -0.000\nO 0.266 0.734 0.000\nF 0.281 0.020 0.700\nF 0.680 0.020 0.300\nF 0.957 0.338 0.295\nF 0.957 0.749 0.705\nF 0.678 0.322 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCoTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.35), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36258", "output": "4.15 4.15 4.15\n60 60 60\nMn 0.750 0.750 0.750\nCo 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.17), 754 cm-1(0.07), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34656", "output": "6.85 7.03 7.03\n90 90 90\nSi 0.000 0.060 -0.000\nSi 0.750 0.750 0.190\nSi 0.250 0.250 0.310\nSi 0.500 0.440 0.000\nSi -0.000 0.560 0.500\nSi 0.750 0.250 0.690\nSi 0.500 0.940 0.500\nSi 0.250 0.750 0.810\nO 0.938 0.194 0.821\nO 0.438 0.806 0.679\nO 0.188 0.429 0.444\nO 0.438 0.306 0.179\nO 0.812 0.429 0.556\nO 0.312 0.571 0.944\nO 0.062 0.194 0.179\nO 0.062 0.694 0.679\nO 0.562 0.806 0.321\nO 0.688 0.571 0.056\nO 0.938 0.694 0.321\nO 0.188 0.929 0.944\nO 0.812 0.929 0.056\nO 0.688 0.071 0.556\nO 0.562 0.306 0.821\nO 0.312 0.071 0.444"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 161 cm-1(0.15), 382 cm-1(1.0), 513 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44353", "output": "3.83 3.83 6.61\n90 90 90\nTm 0.000 0.500 0.167\nTm 0.500 0.000 0.833\nCl 0.000 0.500 0.629\nCl 0.500 0.000 0.371\nO 0.000 0.000 0.000\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlSbS2.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 121 cm-1(0.8), 171 cm-1(0.2), 211 cm-1(0.4), 261 cm-1(0.5), 302 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53106", "output": "6.20 6.20 7.00\n118 107 85\nTl 0.003 0.013 0.982\nTl 0.746 0.238 0.524\nSb 0.472 0.512 -0.010\nSb 0.277 0.739 0.516\nS 0.096 0.560 0.068\nS 0.653 0.691 0.438\nS 0.524 0.906 0.999\nS 0.225 0.345 0.507"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiSe2.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 432 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8514", "output": "9.66 5.94 6.40\n117 139 90\nSi 0.250 0.250 0.500\nSi 0.750 0.750 0.500\nSe 0.625 0.281 0.001\nSe 0.124 0.219 -0.001\nSe 0.375 0.719 -0.001\nSe 0.876 0.781 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2Te2S.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 161 cm-1(0.49), 191 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3903", "output": "10.44 10.44 10.44\n23 23 23\nBi 0.391 0.391 0.391\nBi 0.609 0.609 0.609\nTe 0.783 0.783 0.783\nTe 0.217 0.217 0.217\nS 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2SnS4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 201 cm-1(0.65), 271 cm-1(0.76).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22728", "output": "3.87 6.94 6.94\n108 90 90\nCa 0.500 0.000 0.500\nCa 0.500 0.500 -0.000\nSn 0.000 0.000 0.000\nS 0.000 0.232 0.768\nS 0.000 0.768 0.232\nS 0.500 0.777 0.777\nS 0.500 0.223 0.223"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgTe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.11), 271 cm-1(1.0), 302 cm-1(0.86).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3288", "output": "6.39 6.39 7.58\n114 114 90\nAl 0.750 0.250 0.500\nAl 0.500 0.500 0.000\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nTe 0.395 0.375 0.250\nTe 0.125 0.605 0.750\nTe 0.625 0.145 0.750\nTe 0.855 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbBi2ClO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.13), 281 cm-1(1.0), 412 cm-1(0.26), 452 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26345", "output": "3.90 3.90 8.98\n90 90 90\nTb 0.000 0.000 0.000\nBi 0.500 0.500 0.281\nBi 0.500 0.500 0.719\nCl 0.000 0.000 0.500\nO 0.000 0.500 0.155\nO 0.500 0.000 0.155\nO 0.500 0.000 0.845\nO 0.000 0.500 0.845"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeCl2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.09), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29657", "output": "3.39 3.39 5.43\n90 90 120\nFe 0.000 0.000 0.000\nCl 0.667 0.333 0.775\nCl 0.333 0.667 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SN.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 663 cm-1(0.14), 784 cm-1(0.06), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4295", "output": "4.02 4.49 7.72\n90 108 90\nS 0.180 0.284 0.846\nS 0.820 0.784 0.654\nS 0.820 0.716 0.154\nS 0.180 0.216 0.346\nN 0.134 0.933 0.820\nN 0.866 0.433 0.680\nN 0.866 0.067 0.180\nN 0.134 0.567 0.320"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3CdO4.\nThe space group number is: 65.\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-22704", "output": "3.40 5.86 5.86\n70 90 90\nCa -0.000 0.500 0.500\nCa 0.500 0.000 0.500\nCa 0.500 0.500 -0.000\nCd 0.000 0.000 0.000\nO -0.000 0.746 0.746\nO 0.500 0.254 0.746\nO 0.500 0.746 0.254\nO -0.000 0.254 0.254"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PaAgO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.28), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38840", "output": "4.34 4.34 4.34\n90 90 90\nPa 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlPF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.07), 513 cm-1(0.17), 754 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53484", "output": "5.34 5.73 5.34\n62 60 62\nTl 0.500 0.500 0.500\nP 0.000 0.000 0.000\nF 0.080 0.195 0.080\nF 0.080 0.195 0.645\nF 0.645 0.195 0.080\nF 0.355 0.805 0.920\nF 0.920 0.805 0.355\nF 0.920 0.805 0.920"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(0.08), 623 cm-1(0.29), 693 cm-1(0.19), 975 cm-1(0.16), 1095 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25225", "output": "3.69 3.69 4.27\n90 90 97\nC 0.151 0.849 0.319\nC 0.849 0.151 0.681\nC 0.849 0.151 0.319\nC 0.151 0.849 0.681\nC 0.500 0.000 0.843\nC 0.500 0.000 0.157\nC -0.000 0.500 0.157\nC -0.000 0.500 0.843"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pb4SeBr6.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 171 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33182", "output": "4.37 9.84 9.41\n62 76 77\nPb -0.009 0.009 0.005\nPb 0.231 0.547 0.989\nPb 0.500 0.531 0.466\nPb 0.739 0.020 0.500\nSe 0.027 0.690 0.252\nBr 0.364 0.090 0.180\nBr 0.636 0.844 0.880\nBr 0.108 0.184 0.598\nBr 0.875 0.424 0.823\nBr 0.314 0.771 0.598\nBr 0.694 0.372 0.237"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlH3O3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.16), 362 cm-1(0.42), 392 cm-1(0.3), 513 cm-1(1.0), 643 cm-1(0.28), 724 cm-1(0.15), 794 cm-1(0.49), 884 cm-1(0.34), 905 cm-1(0.29), 1015 cm-1(0.39), 1045 cm-1(0.32), 1126 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29794", "output": "4.91 5.18 5.17\n67 81 60\nAl 0.671 0.660 0.001\nAl 0.352 0.302 0.003\nH 0.625 0.153 0.577\nH 0.391 0.813 0.415\nH -0.061 0.293 0.762\nH 0.041 0.522 0.394\nH 0.143 0.860 0.781\nH 0.877 0.079 0.230\nO 0.651 0.069 0.786\nO 0.380 0.897 0.206\nO -0.012 0.451 0.772\nO 0.032 0.517 0.206\nO 0.360 0.701 0.776\nO 0.666 0.257 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Sr3GaP4.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.53), 181 cm-1(1.0), 231 cm-1(0.56), 291 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45246", "output": "9.39 9.39 7.38\n90 90 120\nNa 0.134 0.866 0.831\nNa 0.866 0.732 0.331\nNa 0.268 0.134 0.331\nNa 0.732 0.866 0.831\nNa 0.134 0.268 0.831\nNa 0.866 0.134 0.331\nSr 0.477 0.523 0.500\nSr 0.477 0.955 0.500\nSr 0.523 0.477 0.000\nSr 0.955 0.477 0.000\nSr 0.523 0.045 0.000\nSr 0.045 0.523 0.500\nGa 0.667 0.333 0.625\nGa 0.333 0.667 0.125\nP 0.810 0.621 0.720\nP 0.333 0.667 0.783\nP 0.810 0.190 0.720\nP 0.190 0.379 0.220\nP 0.621 0.810 0.220\nP 0.379 0.190 0.720\nP 0.667 0.333 0.283\nP 0.190 0.810 0.220"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaTaO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.44), 583 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8053", "output": "3.97 3.97 3.97\n90 90 90\nNa 0.000 0.000 0.000\nTa 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.07), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13792", "output": "4.69 8.83 10.93\n86 77 74\nS 0.382 0.356 0.868\nS 0.605 0.644 0.132\nS 0.487 0.144 0.368\nS -0.001 0.856 0.632\nS 0.527 0.539 0.816\nS 0.883 0.461 0.184\nS 0.817 0.961 0.316\nS 0.094 0.039 0.684\nCl 0.631 0.231 0.000\nCl 0.862 0.769 -0.000\nCl 0.612 0.269 0.500\nCl 0.381 0.731 0.500\nCl 0.918 0.468 0.670\nCl 0.057 0.532 0.330\nCl 0.136 0.032 0.170\nCl 0.339 0.968 0.830"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaN.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.08), 704 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28345", "output": "3.21 3.21 7.65\n90 90 119\nGa 0.333 0.667 0.940\nGa 0.667 0.333 0.440\nN -0.000 -0.000 0.440\nN 0.000 0.000 0.940"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 472 cm-1(0.6), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43384", "output": "3.28 3.28 15.60\n90 89 120\nMg 0.333 0.667 0.352\nMg 0.333 0.667 0.021\nMg 1.000 0.000 0.186\nMg 1.000 0.000 0.518\nMg 0.000 1.000 0.853\nMg 0.667 0.333 0.686\nO 0.333 0.667 0.148\nO 0.333 0.667 0.479\nO 1.000 0.000 0.981\nO 1.000 0.000 0.314\nO 0.000 1.000 0.647\nO 0.667 0.333 0.814"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgS.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 271 cm-1(0.33), 322 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8198", "output": "4.25 4.25 9.63\n90 90 120\nHg 0.269 0.269 0.000\nHg 0.000 0.731 0.333\nHg 0.731 0.000 0.667\nS 0.514 0.514 0.500\nS -0.000 0.486 0.833\nS 0.486 -0.000 0.167"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe2S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.43), 281 cm-1(1.0), 362 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28698", "output": "3.26 3.26 34.34\n90 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.470\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.331\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaZnSe2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 211 cm-1(0.66), 241 cm-1(0.42).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35738", "output": "4.26 4.26 6.35\n90 90 90\nCa 0.000 0.000 0.000\nZn 0.500 0.500 0.500\nSe 0.500 0.000 0.713\nSe 0.000 0.500 0.287"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.44), 131 cm-1(1.0), 241 cm-1(0.35), 281 cm-1(0.78), 312 cm-1(0.67), 412 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12625", "output": "5.52 5.52 5.52\n60 60 60\nFe 0.715 0.715 0.715\nFe 0.215 0.215 0.215\nBi 0.489 0.489 0.489\nBi 0.989 0.989 0.989\nO 0.897 0.444 0.027\nO 0.444 0.027 0.897\nO 0.027 0.897 0.444\nO 0.527 0.944 0.397\nO 0.397 0.527 0.944\nO 0.944 0.397 0.527"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnCr3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 171 cm-1(0.21), 251 cm-1(0.23), 302 cm-1(0.32), 332 cm-1(0.21), 422 cm-1(0.17), 543 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43318", "output": "5.77 5.77 9.22\n90 90 120\nLi 0.333 0.667 0.107\nLi 0.000 0.000 0.004\nLi 0.000 0.000 0.504\nLi 0.667 0.333 0.607\nMn 0.333 0.667 0.513\nMn 0.667 0.333 0.013\nCr 0.829 0.658 0.287\nCr 0.829 0.171 0.287\nCr 0.342 0.171 0.287\nCr 0.171 0.829 0.787\nCr 0.171 0.342 0.787\nCr 0.658 0.829 0.787\nO 0.338 0.169 0.900\nO 0.831 0.169 0.900\nO 0.667 0.333 0.400\nO 0.521 0.479 0.155\nO 0.521 0.043 0.155\nO 0.662 0.831 0.400\nO 0.479 0.957 0.655\nO 0.043 0.521 0.655\nO 0.169 0.831 0.400\nO 0.000 0.000 0.194\nO 0.000 0.000 0.694\nO 0.333 0.667 0.900\nO 0.957 0.479 0.155\nO 0.169 0.338 0.400\nO 0.479 0.521 0.655\nO 0.831 0.662 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyInAu.\nThe space group number is: 189.\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-18168", "output": "7.78 7.78 3.93\n90 90 120\nDy -0.000 0.402 0.500\nDy 0.598 0.598 0.500\nDy 0.402 -0.000 0.500\nIn 0.264 0.264 0.000\nIn 0.736 -0.000 0.000\nIn -0.000 0.736 0.000\nAu 0.333 0.667 0.000\nAu 0.667 0.333 0.000\nAu 0.000 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSeI.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.17), 201 cm-1(1.0), 281 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23872", "output": "7.69 7.69 7.69\n60 60 60\nNb 0.402 0.402 0.402\nNb 0.795 0.402 0.402\nNb 0.402 0.402 0.795\nNb 0.402 0.795 0.402\nSe 0.103 0.632 0.632\nSe 0.632 0.103 0.632\nSe 0.632 0.632 0.103\nSe 0.632 0.632 0.632\nI 0.126 0.126 0.126\nI 0.126 0.126 0.621\nI 0.621 0.126 0.126\nI 0.126 0.621 0.126"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CuSe2Cl.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.93), 161 cm-1(0.24), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5827", "output": "7.75 4.87 11.42\n90 117 90\nCu 0.176 0.329 0.247\nCu 0.824 0.829 0.253\nCu 0.824 0.671 0.753\nCu 0.176 0.171 0.747\nSe 0.293 0.504 0.647\nSe 0.707 0.004 0.853\nSe 0.707 0.496 0.353\nSe 0.293 -0.004 0.147\nSe 0.576 0.333 0.653\nSe 0.424 0.833 0.847\nSe 0.424 0.667 0.347\nSe 0.576 0.167 0.153\nCl 0.902 0.577 0.111\nCl 0.098 0.077 0.389\nCl 0.098 0.423 0.889\nCl 0.902 0.923 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Hg3AsS4Cl.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.52), 131 cm-1(0.25), 201 cm-1(1.0), 251 cm-1(0.6), 302 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29468", "output": "7.58 7.58 9.01\n90 90 120\nHg 0.504 0.496 0.746\nHg 0.496 0.504 0.246\nHg 0.496 0.992 0.246\nHg 0.008 0.504 0.246\nHg 0.992 0.496 0.746\nHg 0.504 0.008 0.746\nAs 0.000 0.000 0.724\nAs 0.000 0.000 0.224\nS 0.148 0.852 0.864\nS 0.296 0.148 0.364\nS 0.333 0.667 0.104\nS 0.148 0.296 0.864\nS 0.667 0.333 0.604\nS 0.704 0.852 0.864\nS 0.852 0.704 0.364\nS 0.852 0.148 0.364\nCl 0.333 0.667 0.529\nCl 0.667 0.333 0.029"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te8Mo3W.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.19), 231 cm-1(1.0), 281 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29063", "output": "3.57 3.57 38.03\n90 89 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2HfF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.33), 191 cm-1(0.36), 503 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58400", "output": "6.00 6.00 6.00\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nHf 0.000 0.000 0.000\nF 0.235 0.765 0.765\nF 0.235 0.765 0.235\nF 0.765 0.235 0.765\nF 0.765 0.235 0.235\nF 0.765 0.765 0.235\nF 0.235 0.235 0.765"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 151 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33829", "output": "10.47 10.47 3.95\n90 90 120\nEr 0.333 0.667 0.750\nEr 0.667 0.333 0.250\nI 0.207 0.414 0.250\nI 0.586 0.793 0.250\nI 0.207 0.793 0.250\nI 0.793 0.586 0.750\nI 0.414 0.207 0.750\nI 0.793 0.207 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.35), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28402", "output": "3.33 3.33 21.94\n90 90 120\nMo 0.667 0.333 0.451\nW 0.333 0.667 0.151\nSe 0.333 0.667 0.527\nSe 0.667 0.333 0.074\nSe 0.667 0.333 0.227\nSe 0.333 0.667 0.375"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoW3Se4S2.\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-28995", "output": "3.35 3.35 37.87\n90 89 120\nTe 0.667 0.333 0.044\nTe 0.667 0.333 0.144\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 0.702\nSe 0.667 0.333 0.425\nSe 0.667 0.333 0.514\nSe 0.333 0.667 0.613\nS 0.333 0.667 0.322\nS 0.333 0.667 0.242"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBe2N2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.08), 422 cm-1(0.36), 653 cm-1(1.0), 784 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3177", "output": "2.95 2.95 5.09\n90 90 120\nMg 0.000 0.000 0.000\nBe 0.667 0.333 0.372\nBe 0.333 0.667 0.628\nN 0.667 0.333 0.723\nN 0.333 0.667 0.277"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgF2.\nThe space group number is: 225.\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-1591", "output": "3.97 3.97 3.97\n60 60 60\nHg 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiP3O9.\nThe space group number is: 146.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.36), 312 cm-1(0.41), 462 cm-1(0.14), 492 cm-1(0.11), 563 cm-1(0.1), 925 cm-1(1.0), 1005 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52122", "output": "6.11 6.11 6.11\n105 105 105\nNi 0.005 0.005 0.005\nP 0.484 0.035 0.901\nP 0.035 0.901 0.484\nP 0.901 0.484 0.035\nO 0.353 0.080 0.073\nO 0.292 0.883 0.624\nO 0.073 0.353 0.080\nO 0.080 0.073 0.353\nO 0.661 0.913 0.964\nO 0.964 0.661 0.913\nO 0.883 0.624 0.292\nO 0.913 0.964 0.661\nO 0.624 0.292 0.883"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgPSe3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 322 cm-1(0.16), 412 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5809", "output": "7.70 7.70 7.70\n49 49 49\nMg 0.168 0.168 0.168\nMg 0.832 0.832 0.832\nP 0.444 0.444 0.444\nP 0.556 0.556 0.556\nSe 0.410 0.749 0.084\nSe 0.084 0.410 0.749\nSe 0.749 0.084 0.410\nSe 0.590 0.251 0.916\nSe 0.916 0.590 0.251\nSe 0.251 0.916 0.590"}, {"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-28376", "output": "3.26 3.26 12.96\n90 90 120\nMo 0.611 0.221 0.000\nMo 0.278 0.556 0.500\nSe 0.612 0.223 0.631\nSe 0.612 0.223 0.369\nS 0.277 0.555 0.119\nS 0.277 0.555 0.881"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y3CuSiS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.41), 171 cm-1(0.62), 251 cm-1(1.0), 482 cm-1(0.6), 533 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57117", "output": "9.89 9.89 5.69\n90 90 120\nY 0.771 0.128 0.743\nY 0.229 0.872 0.243\nY 0.358 0.229 0.743\nY 0.128 0.358 0.243\nY 0.642 0.771 0.243\nY 0.872 0.642 0.743\nCu 0.000 0.000 0.704\nCu 0.000 0.000 0.204\nSi 0.333 0.667 0.830\nSi 0.667 0.333 0.330\nS 0.835 0.094 0.219\nS 0.477 0.894 0.981\nS 0.333 0.667 0.459\nS 0.165 0.906 0.719\nS 0.741 0.835 0.719\nS 0.417 0.523 0.981\nS 0.894 0.417 0.481\nS 0.583 0.477 0.481\nS 0.259 0.165 0.219\nS 0.667 0.333 0.959\nS 0.523 0.106 0.481\nS 0.094 0.259 0.719\nS 0.106 0.583 0.981\nS 0.906 0.741 0.219"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VC2O6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.29), 663 cm-1(0.09), 1307 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30241", "output": "4.76 5.77 4.76\n65 120 114\nV 0.500 0.500 0.500\nC 0.238 0.714 0.762\nC 0.762 0.286 0.238\nO 0.056 0.285 0.294\nO 0.477 0.715 0.056\nO 0.294 0.715 0.523\nO 0.706 0.285 0.477\nO 0.523 0.285 0.944\nO 0.944 0.715 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbF3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 201 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53402", "output": "6.50 6.51 6.51\n63 62 62\nRb 0.757 0.787 0.789\nRb 0.257 0.287 0.289\nPb 0.012 0.042 0.044\nPb 0.512 0.542 0.544\nF 0.818 0.377 0.197\nF 0.165 0.850 0.379\nF 0.665 0.877 0.352\nF 0.318 0.695 0.879\nF 0.347 0.195 0.852\nF 0.847 0.350 0.697"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaF2.\nThe space group number is: 225.\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-20800", "output": "3.87 3.87 3.87\n59 59 60\nCa 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 171 cm-1(0.15), 342 cm-1(1.0), 402 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3252", "output": "3.94 3.94 6.96\n90 90 119\nSm 0.333 0.667 0.289\nSm 0.667 0.333 0.711\nSe 0.000 0.000 0.000\nO 0.333 0.667 0.626\nO 0.667 0.333 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnO3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.26), 241 cm-1(1.0), 382 cm-1(0.96), 472 cm-1(0.23), 553 cm-1(0.43), 633 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30186", "output": "7.52 7.52 7.52\n39 39 39\nTi 0.330 0.330 0.330\nTi 0.670 0.670 0.670\nSn 0.107 0.107 0.107\nSn 0.893 0.893 0.893\nO 0.053 0.695 0.409\nO 0.409 0.053 0.695\nO 0.305 0.591 0.947\nO 0.695 0.409 0.053\nO 0.591 0.947 0.305\nO 0.947 0.305 0.591"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaVO2F2.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 231 cm-1(0.15), 291 cm-1(0.26), 422 cm-1(0.12), 472 cm-1(0.13), 573 cm-1(1.0), 1015 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11724", "output": "6.43 3.56 7.20\n90 109 90\nNa 0.630 0.276 0.214\nNa 0.370 0.776 0.786\nV 0.139 0.736 0.216\nV 0.861 0.236 0.784\nO 0.291 0.732 0.446\nO 0.709 0.232 0.554\nO 0.095 0.262 0.141\nO 0.905 0.762 0.859\nF 0.622 0.277 0.888\nF 0.378 0.777 0.112\nF 0.862 0.777 0.248\nF 0.138 0.277 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2PdBr4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.77), 131 cm-1(1.0), 241 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3762", "output": "7.37 7.37 4.23\n90 90 90\nK 0.500 0.000 0.500\nK 0.000 0.500 0.500\nPd 0.000 0.000 0.000\nBr 0.763 0.763 0.000\nBr 0.237 0.237 0.000\nBr 0.237 0.763 0.000\nBr 0.763 0.237 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiZnP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.77), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1687", "output": "4.07 4.07 4.07\n60 60 59\nLi 0.750 0.750 0.750\nZn 0.250 0.250 0.250\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgNiF4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.17), 271 cm-1(0.2), 322 cm-1(1.0), 382 cm-1(0.54), 402 cm-1(0.84), 472 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11315", "output": "4.92 4.92 6.44\n112 112 90\nMg 0.788 0.788 0.576\nMg 0.211 0.211 0.422\nNi 0.955 0.455 0.911\nNi 0.543 0.044 0.087\nF 0.581 0.515 0.650\nF 0.893 0.828 0.156\nF 0.262 0.328 0.156\nF 0.484 0.930 0.348\nF 0.069 0.135 0.650\nF 0.171 0.737 0.842\nF 0.671 0.106 0.842\nF 0.864 0.418 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al3GaN4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 513 cm-1(0.12), 603 cm-1(0.82), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35106", "output": "4.44 4.44 4.44\n90 90 90\nAl 0.500 0.500 0.000\nAl 0.500 0.000 0.500\nAl 0.000 0.500 0.500\nGa 0.000 0.000 0.000\nN 0.744 0.744 0.256\nN 0.744 0.256 0.744\nN 0.256 0.744 0.744\nN 0.256 0.256 0.256"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.63), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18883", "output": "2.82 2.82 4.22\n90 90 119\nCo 0.000 0.000 0.000\nO 0.667 0.333 0.220\nO 0.333 0.667 0.780"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgF2.\nThe space group number is: 205.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.14), 281 cm-1(0.15), 352 cm-1(1.0), 412 cm-1(0.29), 452 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57661", "output": "4.98 4.98 4.98\n90 90 90\nMg 0.000 0.500 0.500\nMg 0.500 0.500 0.000\nMg 0.500 0.000 0.500\nMg 0.000 0.000 0.000\nF 0.341 0.159 0.841\nF 0.159 0.841 0.341\nF 0.841 0.341 0.159\nF 0.659 0.659 0.659\nF 0.341 0.341 0.341\nF 0.159 0.659 0.841\nF 0.841 0.159 0.659\nF 0.659 0.841 0.159"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te4MoW.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.57), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29109", "output": "3.57 3.57 38.03\n90 90 120\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2O.\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-1264", "output": "4.51 4.51 4.51\n60 60 60\nK 0.750 0.750 0.750\nK 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: PHN2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.06), 492 cm-1(0.3), 513 cm-1(0.27), 824 cm-1(0.33), 905 cm-1(0.54), 1126 cm-1(1.0), 1337 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52904", "output": "4.67 4.68 7.10\n90 90 90\nP 0.978 0.762 0.385\nP 0.522 0.238 0.885\nP 0.478 0.738 0.615\nP 0.022 0.262 0.115\nH 0.642 0.556 0.188\nH 0.858 0.444 0.688\nH 0.142 0.944 0.812\nH 0.358 0.056 0.312\nN 0.849 0.521 0.233\nN 0.651 0.479 0.733\nN 0.349 0.979 0.767\nN 0.151 0.021 0.267\nN 0.709 0.902 0.489\nN 0.791 0.098 0.989\nN 0.209 0.598 0.511\nN 0.291 0.402 0.011"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nd5AgSe8.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.4), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13333", "output": "7.72 7.72 7.72\n109 109 108\nNd 0.114 0.745 0.872\nNd 0.255 0.627 0.369\nNd 0.373 0.242 0.628\nNd 0.625 0.375 0.250\nNd 0.758 0.886 0.131\nAg 0.875 0.125 0.750\nSe 0.990 0.852 0.501\nSe 0.008 0.362 0.492\nSe 0.484 0.992 0.854\nSe 0.148 0.149 0.138\nSe 0.370 0.516 0.008\nSe 0.638 0.630 0.646\nSe 0.511 0.010 0.362\nSe 0.851 0.489 0.999"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoHSe.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.1), 774 cm-1(0.18), 1106 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2008", "output": "3.81 3.81 3.89\n90 90 120\nHo 0.667 0.333 0.500\nH 0.000 0.000 0.500\nSe 0.333 0.667 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlBiO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.11), 131 cm-1(0.48), 382 cm-1(1.0), 603 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34269", "output": "5.43 5.43 5.43\n59 59 59\nAl 0.721 0.721 0.721\nAl 0.221 0.221 0.221\nBi 0.992 0.992 0.992\nBi 0.492 0.492 0.492\nO 0.451 0.918 0.013\nO 0.951 0.513 0.418\nO 0.013 0.451 0.918\nO 0.513 0.418 0.951\nO 0.418 0.951 0.513\nO 0.918 0.013 0.451"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnCu2SnS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.75), 161 cm-1(0.83), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-17481", "output": "5.50 5.50 6.68\n114 114 90\nMn 0.500 0.500 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nSn 0.000 0.000 0.000\nS 0.124 0.608 0.732\nS 0.876 0.876 0.268\nS 0.608 0.124 0.732\nS 0.392 0.392 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbMgNiH4.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.08), 111 cm-1(0.13), 211 cm-1(0.08), 291 cm-1(0.21), 573 cm-1(0.6), 774 cm-1(0.75), 894 cm-1(0.56), 1447 cm-1(1.0), 1477 cm-1(0.29), 1508 cm-1(0.21), 1578 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51740", "output": "6.59 6.59 6.59\n90 90 90\nYb 0.156 0.656 0.844\nYb 0.656 0.844 0.156\nYb 0.844 0.156 0.656\nYb 0.344 0.344 0.344\nMg 0.841 0.341 0.159\nMg 0.341 0.159 0.841\nMg 0.159 0.841 0.341\nMg 0.659 0.659 0.659\nNi 0.044 0.044 0.044\nNi 0.544 0.456 0.956\nNi 0.956 0.544 0.456\nNi 0.456 0.956 0.544\nH 0.235 0.057 0.563\nH 0.557 0.937 0.765\nH 0.063 0.265 0.943\nH 0.735 0.443 0.437\nH 0.943 0.063 0.265\nH 0.437 0.735 0.443\nH 0.765 0.557 0.937\nH 0.095 0.405 0.595\nH 0.937 0.765 0.557\nH 0.265 0.943 0.063\nH 0.905 0.905 0.905\nH 0.405 0.595 0.095\nH 0.563 0.235 0.057\nH 0.595 0.095 0.405\nH 0.443 0.437 0.735\nH 0.057 0.563 0.235"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VF4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.69), 362 cm-1(1.0), 523 cm-1(0.2), 744 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47196", "output": "4.62 4.62 3.05\n89 90 76\nV 0.000 0.000 0.000\nF 0.242 0.242 0.000\nF 0.215 0.785 0.501\nF 0.785 0.215 0.499\nF 0.758 0.758 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlO2.\nThe space group number is: 92.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.08), 412 cm-1(0.34), 593 cm-1(0.06), 814 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11006", "output": "5.53 5.53 7.78\n90 90 90\nK 0.728 0.728 0.000\nK 0.772 0.228 0.250\nK 0.228 0.772 0.750\nK 0.272 0.272 0.500\nAl 0.711 0.711 0.500\nAl 0.211 0.789 0.250\nAl 0.789 0.211 0.750\nAl 0.289 0.289 0.000\nO 0.909 0.756 0.324\nO 0.091 0.244 0.824\nO 0.756 0.909 0.676\nO 0.256 0.591 0.074\nO 0.744 0.409 0.574\nO 0.244 0.091 0.176\nO 0.409 0.744 0.426\nO 0.591 0.256 0.926"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnIn2Se4.\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-3507", "output": "5.76 5.76 7.11\n113 113 90\nZn 0.000 0.000 0.000\nIn 0.500 0.500 -0.000\nIn 0.250 0.750 0.500\nSe 0.398 0.346 0.265\nSe 0.866 0.919 0.265\nSe 0.081 0.602 0.735\nSe 0.654 0.134 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiN3Cl3.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 231 cm-1(0.16), 322 cm-1(0.8), 402 cm-1(1.0), 432 cm-1(0.79), 633 cm-1(0.38), 1286 cm-1(0.88).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32852", "output": "5.81 6.57 7.48\n88 83 78\nTi 0.719 0.931 0.137\nTi 0.281 0.069 0.863\nN 0.389 0.119 0.123\nN 0.715 0.748 0.767\nN 0.813 0.625 0.666\nN 0.611 0.881 0.877\nN 0.187 0.375 0.334\nN 0.285 0.252 0.233\nCl 0.381 0.354 0.745\nCl 0.619 0.646 0.255\nCl 0.891 0.236 0.962\nCl 0.109 0.764 0.038\nCl 0.236 0.913 0.613\nCl 0.764 0.087 0.387"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se8.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.96), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28909", "output": "3.33 3.33 35.25\n90 89 120\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.095\nW 0.333 0.667 0.469\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.705\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.143\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiFePO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.88), 171 cm-1(0.18), 352 cm-1(0.36), 412 cm-1(0.12), 492 cm-1(0.38), 543 cm-1(0.53), 945 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47509", "output": "4.82 5.01 4.82\n61 90 118\nLi 0.500 0.000 0.500\nFe 0.000 0.000 0.000\nP 0.750 0.500 0.750\nO 0.444 0.260 0.060\nO 0.680 0.740 0.444\nO 0.815 0.260 0.680\nO 0.060 0.740 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se2S4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.97), 362 cm-1(1.0), 442 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28493", "output": "3.24 3.24 19.67\n90 90 120\nMo 0.666 0.332 0.343\nW 0.332 0.666 0.027\nW 0.335 0.669 0.671\nSe 0.668 0.335 0.584\nSe 0.669 0.336 0.758\nS 0.333 0.666 0.422\nS 0.665 0.332 -0.052\nS 0.666 0.333 0.106\nS 0.332 0.664 0.264"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaCl2.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.07), 221 cm-1(1.0), 241 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22528", "output": "4.14 6.17 6.49\n90 90 90\nCa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nCl 0.500 0.761 0.158\nCl 0.500 0.239 0.842\nCl 0.000 0.739 0.658\nCl 0.000 0.261 0.342"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHg2IO2.\nThe space group number is: 180.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 171 cm-1(0.1), 261 cm-1(0.26), 492 cm-1(0.4), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12495", "output": "6.74 6.74 10.09\n90 90 120\nNa 0.000 0.000 0.667\nNa 0.000 0.000 0.000\nNa 0.000 0.000 0.333\nHg 0.500 -0.000 0.168\nHg -0.000 0.500 0.835\nHg 0.500 0.500 0.501\nHg -0.000 0.500 0.499\nHg 0.500 -0.000 0.832\nHg 0.500 0.500 0.165\nI 0.500 0.500 0.833\nI 0.500 -0.000 0.500\nI -0.000 0.500 0.167\nO 0.147 0.853 0.833\nO 0.853 0.147 0.833\nO 0.147 0.294 0.500\nO 0.706 0.853 0.167\nO 0.294 0.147 0.167\nO 0.853 0.706 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YSnF5.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.15), 322 cm-1(1.0), 482 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8344", "output": "4.32 6.13 6.13\n71 69 69\nY 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nF 0.500 0.806 0.194\nF 0.500 0.194 0.806\nF 0.743 0.257 0.257\nF 0.257 0.743 0.743\nF -0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiCl2.\nThe space group number is: 166.\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-2020", "output": "5.97 5.97 5.97\n33 33 33\nNi 0.000 0.000 0.000\nCl 0.255 0.255 0.255\nCl 0.745 0.745 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrTe.\nThe space group number is: 221.\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-7665", "output": "4.06 4.06 4.06\n90 90 90\nSr 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ba2YF7.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.24), 131 cm-1(0.59), 191 cm-1(0.75), 251 cm-1(1.0), 312 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50818", "output": "7.66 7.66 8.16\n58 121 127\nBa 0.315 0.672 0.744\nBa 0.328 0.685 0.244\nBa 0.672 0.315 0.756\nBa 0.685 0.328 0.256\nY 0.986 0.986 0.750\nY 0.014 0.014 0.250\nF 0.943 0.779 0.074\nF 0.884 0.633 0.455\nF 0.365 0.365 0.250\nF 0.221 0.057 0.574\nF 0.633 0.884 0.045\nF 0.367 0.116 0.955\nF 0.116 0.367 0.545\nF 0.635 0.635 0.750\nF 0.697 0.070 0.638\nF 0.057 0.221 0.926\nF 0.303 0.930 0.362\nF 0.070 0.697 0.862\nF 0.779 0.943 0.426\nF 0.930 0.303 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te3MoWSe.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.27), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29028", "output": "3.51 3.51 39.37\n89 90 119\nTe 0.333 0.667 0.704\nTe 0.667 0.333 0.048\nTe 0.667 0.333 0.423\nTe 0.667 0.333 0.141\nTe 0.667 0.333 0.516\nTe 0.333 0.667 0.611\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.323\nSe 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSiO3.\nThe space group number is: 74.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.36), 261 cm-1(0.27), 392 cm-1(1.0), 704 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4486", "output": "5.09 5.09 5.09\n60 59 59\nCa 0.750 0.749 0.751\nCa 0.250 0.251 0.249\nSi 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nO 0.750 0.213 0.287\nO 0.250 0.787 0.713\nO 0.769 0.731 0.231\nO 0.731 0.269 0.769\nO 0.269 0.731 0.231\nO 0.231 0.269 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Sn.\nThe space group number is: 225.\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-36382", "output": "5.31 5.31 5.31\n60 60 60\nCa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 179.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.27), 1085 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34330", "output": "7.37 7.37 7.07\n90 90 120\nSi 0.767 0.534 0.250\nSi 0.233 0.466 0.750\nSi 0.767 0.233 0.583\nSi 0.534 0.767 0.417\nSi 0.233 0.767 0.083\nSi 0.466 0.233 0.917\nO 0.612 0.388 0.083\nO 0.683 0.000 0.500\nO 0.317 0.317 0.833\nO 0.612 0.225 0.750\nO 0.388 0.612 0.583\nO 0.388 0.775 0.250\nO 0.000 0.683 0.167\nO 0.775 0.388 0.417\nO 0.317 -0.000 0.000\nO 0.225 0.612 0.917\nO -0.000 0.317 0.667\nO 0.683 0.683 0.333"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnSe.\nThe space group number is: 225.\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-302", "output": "4.29 4.29 4.29\n60 60 60\nSn 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: ZnB2C8N8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.16), 181 cm-1(0.25), 492 cm-1(0.15), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29576", "output": "7.50 7.50 5.90\n90 90 120\nZn 0.000 0.000 0.500\nB 0.667 0.333 0.132\nB 0.333 0.667 0.868\nC 0.333 0.667 0.137\nC 0.219 0.437 0.776\nC 0.563 0.781 0.776\nC 0.219 0.781 0.776\nC 0.437 0.219 0.224\nC 0.781 0.219 0.224\nC 0.667 0.333 0.863\nC 0.781 0.563 0.224\nN 0.865 0.135 0.293\nN 0.667 0.333 0.667\nN 0.270 0.135 0.293\nN 0.730 0.865 0.707\nN 0.135 0.865 0.707\nN 0.333 0.667 0.333\nN 0.135 0.270 0.707\nN 0.865 0.730 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlI.\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-54873", "output": "4.95 4.95 4.95\n60 60 60\nTl 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiErSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.41), 171 cm-1(1.0), 251 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1846", "output": "6.84 6.84 6.84\n34 34 34\nLi 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nSe 0.249 0.249 0.249\nSe 0.751 0.751 0.751"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrLiP.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 161 cm-1(0.87), 271 cm-1(0.08), 412 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3228", "output": "4.36 4.36 8.03\n90 90 120\nSr 0.000 0.000 0.000\nSr 0.000 0.000 0.500\nLi 0.333 0.667 0.250\nLi 0.667 0.333 0.750\nP 0.333 0.667 0.750\nP 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCaC2O6.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.19), 1327 cm-1(1.0), 1447 cm-1(0.87), 1497 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57518", "output": "5.29 6.43 7.32\n90 90 90\nSr 0.000 0.112 0.256\nSr 0.000 0.888 0.756\nCa 0.500 0.482 0.549\nCa 0.500 0.518 0.049\nC 0.500 0.962 0.077\nC 0.500 0.038 0.577\nC 0.000 0.588 0.338\nC 0.000 0.412 0.838\nO 0.000 0.241 0.924\nO 0.211 0.507 0.796\nO 0.500 0.152 0.134\nO 0.711 0.137 0.552\nO 0.711 0.863 0.052\nO 0.289 0.863 0.052\nO 0.211 0.493 0.296\nO 0.789 0.507 0.796\nO 0.500 0.848 0.634\nO 0.789 0.493 0.296\nO 0.000 0.759 0.424\nO 0.289 0.137 0.552"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiV3O8.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.3), 251 cm-1(0.51), 291 cm-1(0.57), 382 cm-1(0.51), 472 cm-1(0.86), 503 cm-1(1.0), 643 cm-1(0.24), 714 cm-1(0.18), 774 cm-1(0.08), 915 cm-1(0.12), 965 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43142", "output": "6.79 3.59 12.47\n90 106 90\nLi 0.536 0.500 0.959\nLi 0.318 0.500 0.695\nV 0.279 0.500 0.199\nV 0.708 0.000 0.541\nV 0.131 0.500 0.929\nV 0.879 0.000 0.076\nV 0.323 0.500 0.449\nV 0.741 0.000 0.798\nO 0.416 0.000 0.447\nO 0.497 0.000 0.724\nO 0.150 0.500 0.315\nO 0.953 0.500 0.062\nO 0.192 0.500 0.541\nO 0.259 0.500 0.834\nO 0.765 0.000 0.172\nO 0.512 0.500 0.275\nO 0.048 0.000 0.926\nO 0.866 0.000 0.685\nO 0.668 0.000 0.949\nO 0.617 0.500 0.544\nO 0.336 0.500 0.048\nO 0.195 0.000 0.169\nO 0.855 0.000 0.461\nO 0.809 0.500 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiP2.\nThe space group number is: 55.\nThe infrared (IR) spectrum shows main peaks at: 412 cm-1(0.18), 462 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-152", "output": "3.48 9.95 14.48\n90 90 90\nSi 0.000 0.589 0.853\nSi 0.000 0.411 0.147\nSi 0.000 0.089 0.647\nSi 0.000 0.911 0.353\nSi 0.500 0.807 0.734\nSi 0.500 0.193 0.266\nSi 0.500 0.307 0.766\nSi 0.500 0.693 0.234\nP 0.500 0.047 0.388\nP 0.500 0.953 0.612\nP 0.500 0.611 0.387\nP 0.500 0.389 0.613\nP 0.500 0.111 0.113\nP 0.500 0.889 0.887\nP 0.000 0.729 0.451\nP 0.000 0.835 0.204\nP 0.000 0.229 0.049\nP 0.000 0.771 0.951\nP 0.500 0.453 0.888\nP 0.000 0.165 0.796\nP 0.000 0.335 0.296\nP 0.000 0.665 0.704\nP 0.000 0.271 0.549\nP 0.500 0.547 0.112"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErBi2BrO4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.06), 271 cm-1(1.0), 402 cm-1(0.23), 462 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26337", "output": "3.89 3.89 9.22\n90 90 90\nEr 0.000 0.000 1.000\nBi 0.500 0.500 0.270\nBi 0.500 0.500 0.730\nBr 0.000 0.000 0.500\nO 0.000 0.500 0.147\nO 0.000 0.500 0.853\nO 0.500 0.000 0.853\nO 0.500 0.000 0.147"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3PO4.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.15), 201 cm-1(0.17), 533 cm-1(0.23), 844 cm-1(0.21), 884 cm-1(0.45), 935 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9734", "output": "8.41 8.41 5.19\n90 90 120\nTl 0.647 0.910 -0.003\nTl 0.263 0.353 -0.003\nTl 0.910 0.263 0.497\nTl 0.353 0.090 0.497\nTl 0.737 0.647 0.497\nTl 0.090 0.737 -0.003\nP 0.667 0.333 0.015\nP 0.333 0.667 0.515\nO 0.473 0.864 0.421\nO 0.864 0.391 0.921\nO 0.609 0.473 0.921\nO 0.391 0.527 0.421\nO 0.667 0.333 0.319\nO 0.527 0.136 0.921\nO 0.333 0.667 0.819\nO 0.136 0.609 0.421"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyCl3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.49), 161 cm-1(1.0), 221 cm-1(0.36), 241 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3987", "output": "3.80 6.20 8.48\n90 90 107\nDy 0.243 0.485 0.750\nDy 0.757 0.515 0.250\nCl 0.585 0.169 0.750\nCl 0.415 0.831 0.250\nCl 0.147 0.295 0.434\nCl 0.853 0.705 0.566\nCl 0.853 0.705 0.934\nCl 0.147 0.295 0.066"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2NiF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.49), 332 cm-1(0.06), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22586", "output": "5.94 5.94 5.94\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nNi 0.000 0.000 0.000\nF 0.216 0.784 0.784\nF 0.216 0.784 0.216\nF 0.784 0.216 0.784\nF 0.784 0.216 0.216\nF 0.784 0.784 0.216\nF 0.216 0.216 0.784"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ta2PdS6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 251 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14166", "output": "3.29 6.21 9.34\n77 79 74\nTa 0.684 0.925 0.707\nTa 0.316 0.075 0.293\nPd 0.000 0.000 0.000\nS 0.340 0.780 0.540\nS 0.988 0.784 0.241\nS 0.012 0.216 0.759\nS 0.660 0.220 0.460\nS 0.218 0.692 0.872\nS 0.782 0.308 0.128"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrPS4.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.83), 181 cm-1(0.3), 201 cm-1(0.25), 291 cm-1(0.17), 352 cm-1(0.32), 452 cm-1(1.0), 543 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12111", "output": "6.14 6.57 6.57\n67 88 88\nCr -0.000 0.254 0.746\nCr 0.000 0.746 0.254\nP 0.835 0.296 0.296\nP 0.165 0.704 0.704\nS 0.299 0.399 0.869\nS 0.701 0.131 0.601\nS 0.701 0.601 0.131\nS 0.299 0.869 0.399\nS 0.807 0.105 0.105\nS 0.193 0.895 0.895\nS 0.853 0.629 0.629\nS 0.147 0.371 0.371"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbO.\nThe space group number is: 225.\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-1291", "output": "3.33 3.33 3.33\n59 60 59\nYb 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: LiGaSi.\nThe space group number is: 216.\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-7706", "output": "4.16 4.16 4.16\n60 60 60\nLi 0.000 0.000 0.000\nGa 0.250 0.250 0.250\nSi 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAgTe2.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 141 cm-1(0.85).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2250", "output": "7.10 7.10 4.71\n90 90 90\nTb 0.500 0.000 0.187\nTb 0.000 0.500 0.813\nAg 0.000 0.000 0.000\nAg 0.500 0.500 0.000\nTe 0.203 0.297 0.295\nTe 0.703 0.203 0.705\nTe 0.797 0.703 0.295\nTe 0.297 0.797 0.705"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CO.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58291", "output": "5.47 5.47 5.47\n90 90 90\nC 0.962 0.962 0.962\nC 0.538 0.038 0.462\nC 0.462 0.538 0.038\nC 0.038 0.462 0.538\nO 0.082 0.082 0.082\nO 0.418 0.918 0.582\nO 0.582 0.418 0.918\nO 0.918 0.582 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na5SbO5.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.18), 322 cm-1(1.0), 372 cm-1(0.35), 432 cm-1(0.51), 482 cm-1(0.21), 553 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50766", "output": "4.54 5.83 6.43\n107 90 112\nNa 0.322 0.646 0.146\nNa 0.300 0.605 0.677\nNa 0.695 0.395 0.325\nNa 0.676 0.354 0.856\nNa 0.008 0.000 0.501\nSb 0.972 0.000 0.001\nO 0.870 0.732 0.156\nO 0.855 0.709 0.705\nO 0.147 0.292 0.297\nO 0.138 0.268 0.846\nO 0.523 0.000 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiMn3OF5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.45), 211 cm-1(0.93), 241 cm-1(1.0), 281 cm-1(0.94), 312 cm-1(0.91), 382 cm-1(0.66), 462 cm-1(0.22), 533 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46697", "output": "6.22 6.27 6.25\n92 92 92\nLi 0.488 0.502 0.514\nLi 0.007 0.016 0.023\nMn 0.727 0.446 0.913\nMn 0.066 0.242 0.550\nMn 0.589 0.078 0.263\nMn 0.437 0.906 0.752\nMn 0.927 0.759 0.426\nMn 0.263 0.566 0.058\nO 0.461 0.597 0.820\nO 0.909 0.061 0.321\nF 0.933 0.682 0.074\nF 0.688 0.097 0.910\nF 0.067 0.308 0.900\nF 0.406 0.184 0.549\nF 0.817 0.474 0.583\nF 0.187 0.535 0.390\nF 0.545 0.404 0.205\nF 0.091 0.910 0.706\nF 0.577 0.795 0.449\nF 0.315 0.939 0.093"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTlO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.11), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50060", "output": "3.50 3.50 6.76\n75 90 60\nDy 0.500 -0.000 0.500\nTl 0.000 0.000 0.000\nO 0.776 0.449 0.327\nO 0.224 0.551 0.673"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiPbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.37), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4957", "output": "3.96 3.96 3.96\n90 90 90\nTi 0.500 0.500 0.500\nPb 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2SO.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.47), 211 cm-1(0.42), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35691", "output": "4.02 4.02 5.69\n90 90 90\nSr 0.000 0.000 0.000\nSr 0.500 0.500 0.500\nS 0.000 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4NCl.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.1), 291 cm-1(0.89), 422 cm-1(1.0), 633 cm-1(0.53).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4047", "output": "6.86 6.86 6.86\n30 30 30\nLi 0.903 0.903 0.903\nLi 0.097 0.097 0.097\nLi 0.655 0.655 0.655\nLi 0.345 0.345 0.345\nN 0.000 0.000 0.000\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PI3.\nThe space group number is: 173.\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-3816", "output": "7.09 7.09 7.28\n90 90 119\nP 0.667 0.333 0.647\nP 0.333 0.667 0.147\nI 0.336 0.313 0.500\nI 0.664 0.687 -0.000\nI 0.313 0.977 -0.000\nI 0.977 0.664 0.500\nI 0.687 0.023 0.500\nI 0.023 0.336 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiH4.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 874 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5281", "output": "7.39 4.74 7.49\n90 104 90\nSi 0.249 0.063 0.846\nSi 0.751 0.563 0.654\nSi 0.751 0.937 0.154\nSi 0.249 0.437 0.346\nH 0.589 0.090 0.194\nH 0.411 0.590 0.306\nH 0.301 0.365 0.888\nH 0.699 0.865 0.612\nH 0.699 0.635 0.112\nH 0.301 0.135 0.388\nH 0.085 0.046 0.681\nH 0.915 0.954 0.319\nH 0.589 0.410 0.694\nH 0.085 0.454 0.181\nH 0.198 0.569 0.508\nH 0.802 0.069 0.992\nH 0.802 0.431 0.492\nH 0.198 0.931 0.008\nH 0.915 0.546 0.819\nH 0.411 0.910 0.806"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaSe.\nThe space group number is: 216.\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-36165", "output": "4.63 4.63 4.63\n60 60 60\nCa 0.000 0.000 0.000\nSe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeSO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 492 cm-1(0.16), 553 cm-1(0.28), 754 cm-1(0.33), 1075 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21536", "output": "4.48 4.48 4.71\n118 118 90\nBe 0.250 0.750 0.500\nS 0.000 0.000 0.000\nO 0.260 0.352 0.239\nO 0.114 0.740 0.761\nO 0.648 0.021 0.761\nO 0.979 0.886 0.239"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaClF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.59), 251 cm-1(1.0), 342 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22529", "output": "3.88 3.88 6.81\n90 90 90\nCa 0.750 0.750 0.803\nCa 0.250 0.250 0.197\nCl 0.250 0.250 0.644\nCl 0.750 0.750 0.356\nF 0.250 0.750 0.000\nF 0.750 0.250 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScSbPd.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22652", "output": "4.50 4.50 4.50\n60 60 60\nSc 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nPd 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Er2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.14), 362 cm-1(1.0), 412 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3261", "output": "3.79 3.79 6.75\n90 90 120\nEr 0.667 0.333 0.709\nEr 0.333 0.667 0.291\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.374\nO 0.333 0.667 0.626"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiF4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.49), 332 cm-1(0.2), 523 cm-1(1.0), 704 cm-1(0.53), 744 cm-1(0.72).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30594", "output": "4.93 5.87 6.37\n132 97 89\nTi -0.003 0.523 -0.008\nTi 0.500 0.176 0.006\nF 0.850 0.410 0.217\nF 0.647 0.288 0.781\nF 0.105 0.538 0.748\nF 0.149 0.093 0.785\nF 0.348 0.606 0.213\nF 0.392 0.161 0.250\nF 0.889 0.893 0.241\nF 0.608 0.805 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTaO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.33), 201 cm-1(0.44), 251 cm-1(0.18), 312 cm-1(0.23), 382 cm-1(0.25), 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9426", "output": "5.51 5.51 5.51\n55 55 55\nLi 0.281 0.281 0.281\nLi 0.781 0.781 0.781\nTa 0.999 0.999 0.999\nTa 0.499 0.499 0.499\nO 0.613 0.226 0.869\nO 0.726 0.113 0.369\nO 0.113 0.369 0.726\nO 0.369 0.726 0.113\nO 0.869 0.613 0.226\nO 0.226 0.869 0.613"}, {"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(1.0), 241 cm-1(0.28), 322 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28872", "output": "3.31 3.31 34.21\n90 90 120\nTe 0.333 0.667 0.718\nTe 0.333 0.666 0.605\nW 0.333 0.667 0.096\nW 0.333 0.667 0.463\nW 0.667 0.333 0.283\nW 0.667 0.333 0.661\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.145\nS 0.333 0.667 0.327\nS 0.667 0.334 0.418\nS 0.666 0.333 0.508\nS 0.333 0.667 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCoTe2.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.13), 151 cm-1(0.18), 201 cm-1(0.64), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14161", "output": "6.37 7.82 8.36\n117 90 90\nNb 0.500 0.707 0.000\nNb 0.000 0.793 -0.000\nNb 0.500 0.293 -0.000\nNb 0.000 0.207 0.000\nCo 0.643 0.942 0.884\nCo 0.143 0.558 0.116\nCo 0.357 0.058 0.116\nCo 0.857 0.442 0.884\nTe 0.750 0.090 0.680\nTe 0.250 0.410 0.320\nTe 0.250 0.910 0.320\nTe 0.750 0.590 0.680\nTe 0.747 0.113 0.225\nTe 0.247 0.387 0.775\nTe 0.253 0.887 0.775\nTe 0.753 0.613 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2InCo.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.95), 161 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37046", "output": "4.47 4.47 4.47\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.750 0.750 0.750\nIn 0.250 0.250 0.250\nCo 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbHF2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 1186 cm-1(0.15), 1437 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34946", "output": "5.49 5.49 5.49\n98 115 115\nRb 0.000 0.750 0.750\nRb 0.000 0.250 0.250\nH 0.500 0.500 -0.000\nH 0.500 0.000 0.500\nF 0.222 0.361 0.861\nF 0.500 0.861 0.639\nF 0.778 0.639 0.139\nF 0.500 0.139 0.361"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbF2.\nThe space group number is: 225.\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-52662", "output": "4.21 4.21 5.95\n89 90 90\nPb 0.030 0.970 -0.000\nPb 0.530 0.470 0.500\nF 0.530 0.970 0.250\nF 0.030 0.470 0.750\nF 0.030 0.470 0.250\nF 0.530 0.970 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe4S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 271 cm-1(0.37), 342 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29207", "output": "3.35 3.35 37.82\n90 90 119\nTe 0.333 0.667 0.332\nTe 0.333 0.667 0.232\nMo 0.333 0.667 0.094\nMo 0.333 0.667 0.470\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.657\nSe 0.333 0.667 0.702\nSe 0.667 0.333 0.050\nSe 0.667 0.333 0.138\nSe 0.333 0.667 0.613\nS 0.667 0.333 0.430\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCuPO4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.12), 422 cm-1(0.4), 573 cm-1(0.52), 945 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8650", "output": "4.96 4.83 4.96\n59 90 120\nLi 0.500 0.000 0.500\nCu 0.000 0.000 0.000\nP 0.750 0.500 0.750\nO 0.698 0.763 0.436\nO 0.801 0.237 0.698\nO 0.436 0.237 0.065\nO 0.065 0.763 0.801"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrS2.\nThe space group number is: 164.\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-189", "output": "3.34 3.34 5.38\n90 90 119\nCr 1.000 0.000 0.000\nS 0.333 0.667 0.250\nS 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2MoWSeS.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.43), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29037", "output": "3.41 3.41 35.18\n89 90 120\nTe 0.333 0.667 0.709\nTe 0.667 0.333 0.039\nTe 0.667 0.333 0.145\nTe 0.333 0.667 0.602\nMo 0.333 0.667 0.092\nMo 0.333 0.667 0.467\nW 0.667 0.333 0.288\nW 0.667 0.333 0.656\nSe 0.333 0.667 0.335\nSe 0.333 0.667 0.241\nS 0.667 0.333 0.424\nS 0.667 0.333 0.510"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InBi2S4Cl.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.34), 111 cm-1(0.95), 161 cm-1(1.0), 221 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57507", "output": "3.95 6.55 8.40\n67 76 72\nIn 0.000 0.000 0.000\nBi 0.202 0.317 0.278\nBi 0.798 0.683 0.722\nS 0.838 0.005 0.319\nS 0.626 0.693 0.056\nS 0.162 0.995 0.681\nS 0.374 0.307 0.944\nCl 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu2WSe4.\nThe space group number is: 121.\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-28436", "output": "5.59 5.59 6.71\n114 114 90\nCu 0.000 0.500 0.000\nCu 0.500 0.000 0.000\nW 0.000 0.000 0.000\nSe 0.373 0.373 0.264\nSe 0.891 0.891 0.264\nSe 0.109 0.627 0.736\nSe 0.627 0.109 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgC2S2N2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.26), 80 cm-1(0.85), 111 cm-1(1.0), 131 cm-1(1.0), 281 cm-1(0.39), 432 cm-1(0.32), 734 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52006", "output": "3.97 5.82 6.38\n93 89 110\nHg 0.995 -0.000 0.000\nC 0.733 0.476 0.775\nC 0.257 0.523 0.226\nS 0.866 0.743 0.669\nS 0.124 0.256 0.331\nN 0.637 0.281 0.844\nN 0.354 0.718 0.156"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCl2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.18), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3522", "output": "5.31 5.31 6.43\n114 114 90\nZn 0.000 0.000 0.000\nZn 0.250 0.750 0.500\nCl 0.379 0.375 0.250\nCl 0.125 0.621 0.750\nCl 0.625 0.129 0.750\nCl 0.871 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KTlO.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 261 cm-1(0.49), 352 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3843", "output": "3.66 6.28 6.68\n106 105 90\nK 0.130 0.346 0.260\nK 0.870 0.654 0.740\nTl 0.634 0.846 0.268\nTl 0.366 0.154 0.732\nO 0.751 0.221 0.501\nO 0.249 0.779 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: B2AsP.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36197", "output": "3.31 3.31 4.69\n90 90 90\nB 0.500 0.000 0.763\nB 0.000 0.500 0.237\nAs 0.000 0.000 0.500\nP 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb4Cl6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.73), 442 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34409", "output": "8.88 8.88 6.70\n90 90 120\nYb 0.333 0.667 0.570\nYb 0.396 0.198 0.498\nYb 0.604 0.802 0.998\nYb 0.198 0.802 0.998\nYb 0.198 0.396 0.998\nYb 0.802 0.604 0.498\nYb 0.802 0.198 0.498\nYb 0.667 0.333 0.070\nCl 0.725 0.863 0.611\nCl 0.137 0.275 0.611\nCl 0.137 0.863 0.611\nCl 0.275 0.137 0.111\nCl 0.070 0.535 0.289\nCl 0.930 0.465 0.789\nCl 0.535 0.465 0.789\nCl 0.863 0.137 0.111\nCl 0.465 0.930 0.289\nCl 0.863 0.725 0.111\nCl 0.465 0.535 0.289\nCl 0.535 0.070 0.789\nO 0.333 0.667 0.894\nO 0.667 0.333 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.21), 121 cm-1(1.0), 171 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79566", "output": "4.43 4.43 8.52\n74 74 59\nY 0.500 0.500 0.500\nTl 0.000 0.000 0.000\nTe 0.238 0.238 0.285\nTe 0.762 0.762 0.715"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ge3As4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.43), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56261", "output": "5.52 5.52 5.52\n90 90 90\nGe 0.000 0.000 0.000\nGe 0.000 0.500 0.500\nGe 0.500 0.000 0.500\nAs 0.282 0.718 0.218\nAs 0.718 0.282 0.218\nAs 0.282 0.282 0.782\nAs 0.718 0.718 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li7BiO6.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.31), 241 cm-1(0.58), 271 cm-1(0.58), 312 cm-1(0.66), 402 cm-1(0.59), 422 cm-1(0.43), 442 cm-1(0.34), 482 cm-1(0.49), 543 cm-1(1.0), 583 cm-1(0.42), 623 cm-1(0.45), 653 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31195", "output": "5.48 5.53 6.00\n63 64 61\nLi 0.108 0.743 0.618\nLi 0.477 0.149 0.611\nLi 0.369 0.332 0.973\nLi 0.609 0.632 0.073\nLi 0.501 0.898 0.375\nLi 0.916 0.234 0.353\nLi 0.808 0.494 0.619\nBi 0.008 0.979 0.005\nO 0.102 0.372 0.778\nO 0.243 0.917 0.246\nO 0.619 0.225 0.237\nO 0.401 0.750 0.758\nO 0.779 0.102 0.730\nO 0.869 0.620 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li5VSi2O8.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.13), 281 cm-1(0.19), 372 cm-1(0.22), 442 cm-1(0.65), 462 cm-1(0.64), 492 cm-1(0.65), 513 cm-1(0.74), 533 cm-1(0.45), 593 cm-1(0.44), 724 cm-1(1.0), 774 cm-1(0.55), 905 cm-1(0.43), 965 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47558", "output": "5.22 5.22 6.24\n90 89 88\nLi 0.170 0.799 0.488\nLi 0.697 0.697 0.750\nLi 0.330 0.330 0.250\nLi 0.680 0.680 0.250\nLi 0.799 0.170 0.012\nV 0.323 0.323 0.750\nSi 0.169 0.818 0.007\nSi 0.818 0.169 0.493\nO 0.304 0.697 0.216\nO 0.303 0.692 0.782\nO 0.139 0.220 0.506\nO 0.800 0.859 0.500\nO 0.220 0.139 0.994\nO 0.859 0.800 -0.000\nO 0.692 0.303 0.718\nO 0.697 0.304 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiAuO2.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 221 cm-1(0.8), 251 cm-1(1.0), 322 cm-1(0.26), 392 cm-1(0.57), 533 cm-1(0.63), 563 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36831", "output": "6.49 3.67 6.64\n90 115 90\nBi 0.927 0.750 0.229\nBi 0.073 0.250 0.771\nAu 0.530 0.750 0.694\nAu 0.470 0.250 0.306\nO 0.124 0.250 0.188\nO 0.814 0.250 0.409\nO 0.186 0.750 0.591\nO 0.876 0.750 0.812"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HoTaO4.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 352 cm-1(0.37), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8801", "output": "3.58 3.58 5.38\n90 90 90\nHo 0.500 0.500 0.500\nTa 0.000 0.000 0.000\nO 0.500 0.000 0.821\nO 0.500 0.000 0.269\nO 0.000 0.500 0.179\nO 0.000 0.500 0.731"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KCaBr3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.33), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36991", "output": "5.66 5.64 5.64\n89 90 90\nK 0.930 0.013 0.010\nCa 0.520 0.501 0.499\nBr 0.543 0.503 -0.002\nBr 0.024 0.494 0.492\nBr 0.543 0.000 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ThNiSn.\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-8551", "output": "4.66 4.66 4.66\n60 60 60\nTh 0.750 0.750 0.750\nNi 0.000 0.000 0.000\nSn 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsCl5.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.31), 312 cm-1(1.0), 372 cm-1(0.51).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5770", "output": "6.19 7.03 7.62\n90 90 90\nAs 0.834 0.000 0.500\nAs 0.166 0.500 0.000\nCl 0.835 0.000 0.202\nCl 0.835 0.000 0.798\nCl 0.351 0.235 0.000\nCl 0.351 0.765 0.000\nCl 0.649 0.735 0.500\nCl 0.649 0.265 0.500\nCl 0.815 0.500 0.000\nCl 0.185 0.000 0.500\nCl 0.165 0.500 0.702\nCl 0.165 0.500 0.298"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaAgS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.31), 302 cm-1(1.0), 342 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2427", "output": "5.76 5.76 6.65\n115 115 90\nGa 0.500 0.500 -0.000\nGa 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nS 0.839 0.875 0.250\nS 0.625 0.161 0.750\nS 0.411 0.375 0.250\nS 0.125 0.589 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgF2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.35), 271 cm-1(0.25), 382 cm-1(0.7), 442 cm-1(1.0), 593 cm-1(0.41), 643 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57579", "output": "3.89 5.75 5.79\n68 70 70\nMg 0.110 0.639 0.142\nMg 0.890 0.361 0.858\nF 0.340 0.412 0.908\nF 0.000 0.500 0.500\nF 0.660 0.588 0.092\nF 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSO4.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.19), 593 cm-1(0.21), 1065 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8036", "output": "5.17 5.17 5.17\n60 60 60\nBa 0.500 0.500 0.500\nS 0.000 0.000 0.000\nO 0.883 0.351 0.883\nO 0.351 0.883 0.883\nO 0.883 0.883 0.883\nO 0.883 0.883 0.351"}, {"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-97", "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: TiPN3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.75), 342 cm-1(0.49), 422 cm-1(0.29), 724 cm-1(0.27), 774 cm-1(0.43), 884 cm-1(1.0), 1055 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36677", "output": "2.84 5.03 5.03\n115 90 90\nTi 0.000 0.578 0.422\nP 0.500 0.925 0.075\nN 0.500 0.773 0.719\nN 0.000 0.814 0.186\nN 0.500 0.281 0.227"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNaSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.35), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37072", "output": "4.14 4.14 7.31\n73 73 60\nTb 0.500 0.500 0.500\nNa 0.000 0.000 0.000\nSe 0.756 0.756 0.733\nSe 0.244 0.244 0.267"}, {"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: 101 cm-1(1.0), 151 cm-1(0.83), 422 cm-1(0.62).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79557", "output": "4.21 4.21 6.20\n59 59 87\nNa 0.000 0.000 0.000\nN 0.500 0.500 0.500\nN 0.933 0.933 0.623\nN 0.067 0.067 0.377"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.07), 302 cm-1(1.0), 422 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52514", "output": "2.97 2.97 6.27\n96 96 60\nLi 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nF 0.138 0.137 0.328\nF 0.862 0.863 0.672"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2Bi2O5.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.42), 151 cm-1(0.68), 221 cm-1(0.78), 302 cm-1(0.53), 342 cm-1(1.0), 382 cm-1(0.31), 412 cm-1(0.26).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9563", "output": "3.57 6.26 12.21\n89 106 90\nZn 0.897 0.263 0.147\nZn 0.634 0.634 0.884\nZn 0.134 0.866 0.384\nZn 0.397 0.237 0.647\nBi 0.641 0.359 0.391\nBi -0.118 0.761 0.632\nBi 0.141 0.141 0.891\nBi 0.382 0.739 0.132\nO 0.067 0.152 0.317\nO 0.598 0.729 0.348\nO 0.801 0.577 0.051\nO 0.567 0.348 0.817\nO -0.715 0.468 0.535\nO 0.098 0.771 0.848\nO -0.055 0.100 0.695\nO 0.785 0.032 0.035\nO 0.445 0.400 0.195\nO 0.301 0.923 0.551"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiBr2.\nThe space group number is: 164.\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-5386", "output": "3.73 3.73 6.35\n90 90 120\nTi 0.000 0.000 0.000\nBr 0.333 0.667 0.751\nBr 0.667 0.333 0.249"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAg2SbS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.45), 211 cm-1(0.8), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8205", "output": "6.47 6.47 6.47\n97 115 115\nK 0.000 0.000 0.000\nAg 0.500 0.250 0.750\nAg 0.500 0.750 0.250\nSb 0.000 0.500 0.500\nS -0.000 0.459 0.861\nS 0.598 0.139 0.139\nS 0.402 0.541 0.541\nS -0.000 0.861 0.459"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2MnF6.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.33), 231 cm-1(0.41), 322 cm-1(0.39), 362 cm-1(0.35), 412 cm-1(0.21), 573 cm-1(1.0), 593 cm-1(0.92).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47303", "output": "4.98 5.17 8.92\n90 124 90\nLi 0.493 0.238 0.496\nLi 0.740 0.311 0.232\nLi 0.493 0.762 -0.004\nLi 0.740 0.689 0.732\nMn 0.998 0.243 0.001\nMn 0.998 0.757 0.501\nF 0.253 0.571 0.453\nF 0.751 0.069 0.062\nF 0.080 0.063 0.429\nF 0.368 0.802 0.734\nF 0.655 0.690 0.269\nF 0.751 0.931 0.562\nF 0.253 0.429 0.953\nF 0.893 0.532 0.074\nF 0.080 0.937 0.929\nF 0.368 0.198 0.234\nF 0.893 0.468 0.574\nF 0.655 0.310 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl3VS4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 452 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2445", "output": "6.56 6.56 6.56\n109 109 109\nTl 0.500 0.000 0.500\nTl 0.500 0.500 -0.000\nTl 0.000 0.500 0.500\nV 0.000 0.000 0.000\nS 0.331 0.331 0.331\nS 0.669 -0.000 0.000\nS -0.000 0.669 -0.000\nS 0.000 0.000 0.669"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlP.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8182", "output": "3.89 3.89 6.40\n90 90 120\nAl 0.333 0.667 0.000\nAl 0.667 0.333 0.500\nP 0.333 0.667 0.375\nP 0.667 0.333 0.875"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaMg2Bi2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.81), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4050", "output": "4.77 4.77 7.70\n90 90 120\nCa 0.000 0.000 0.000\nMg 0.667 0.333 0.629\nMg 0.333 0.667 0.371\nBi 0.333 0.667 0.762\nBi 0.667 0.333 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgMnF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.25), 402 cm-1(0.25), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8355", "output": "5.27 5.27 5.27\n55 55 55\nMg 0.500 0.500 0.500\nMn 0.000 0.000 0.000\nF 0.365 0.109 0.764\nF 0.109 0.764 0.365\nF 0.236 0.635 0.891\nF 0.891 0.236 0.635\nF 0.635 0.891 0.236\nF 0.764 0.365 0.109"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SeCl6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3870", "output": "7.06 7.06 7.06\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSe 0.000 0.000 0.000\nCl 0.244 0.756 0.756\nCl 0.244 0.756 0.244\nCl 0.756 0.244 0.756\nCl 0.756 0.244 0.244\nCl 0.756 0.756 0.244\nCl 0.244 0.244 0.756"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiCoSb.\nThe space group number is: 216.\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-1513", "output": "4.17 4.17 4.17\n60 60 60\nTi 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.25), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12066", "output": "3.77 3.77 7.67\n90 90 120\nBi 0.667 0.333 0.750\nBi 0.333 0.667 0.250\nO 0.333 0.667 0.610\nO 0.667 0.333 0.110\nO 0.333 0.667 0.890\nO 0.667 0.333 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaBr3.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.19), 171 cm-1(0.49), 221 cm-1(0.72), 251 cm-1(0.82), 322 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4237", "output": "8.86 5.54 10.93\n90 107 90\nGa 0.703 0.002 0.050\nGa 0.297 0.502 0.450\nGa 0.297 0.998 0.950\nGa 0.703 0.498 0.550\nBr 0.832 0.747 0.213\nBr 0.168 0.247 0.287\nBr 0.168 0.253 0.787\nBr 0.832 0.753 0.713\nBr 0.832 0.257 0.951\nBr 0.168 0.757 0.549\nBr 0.168 0.743 0.049\nBr 0.832 0.243 0.451\nBr 0.501 0.771 0.882\nBr 0.499 0.271 0.618\nBr 0.499 0.229 0.118\nBr 0.501 0.729 0.382"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.59), 432 cm-1(1.0), 472 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4119", "output": "3.16 3.16 4.69\n90 90 120\nMg 0.000 0.000 0.000\nH 0.667 0.333 0.431\nH 0.333 0.667 0.569\nO 0.667 0.333 0.223\nO 0.333 0.667 0.777"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe2S6.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.33), 362 cm-1(1.0), 442 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28761", "output": "3.23 3.23 25.32\n90 90 120\nMo 0.333 0.666 0.006\nMo 0.334 0.668 0.496\nMo 0.667 0.333 0.251\nW 0.666 0.333 0.751\nSe 0.333 0.666 0.819\nSe 0.333 0.666 0.683\nS 0.333 0.667 0.312\nS 0.666 0.333 -0.056\nS 0.667 0.334 0.434\nS 0.666 0.333 0.067\nS 0.667 0.334 0.557\nS 0.333 0.667 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAlF4.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.28), 241 cm-1(0.11), 332 cm-1(0.84), 603 cm-1(1.0), 643 cm-1(0.61).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57703", "output": "5.05 5.05 6.21\n90 90 90\nK 0.500 0.000 0.500\nK 0.000 0.500 0.500\nAl 0.500 0.500 0.000\nAl 0.000 0.000 0.000\nF 0.691 0.191 0.000\nF 0.809 0.691 0.000\nF 0.191 0.309 0.000\nF 0.309 0.809 0.000\nF 0.000 0.000 0.288\nF 0.500 0.500 0.712\nF 0.000 0.000 0.712\nF 0.500 0.500 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnS.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 141 cm-1(0.9), 191 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79527", "output": "4.24 4.09 6.01\n89 73 89\nSn 0.711 0.750 0.756\nSn 0.289 0.250 0.244\nS 0.839 0.750 0.298\nS 0.161 0.250 0.702"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSeO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.18), 332 cm-1(0.36), 432 cm-1(0.21), 714 cm-1(1.0), 784 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10705", "output": "4.97 5.08 6.82\n90 90 90\nHg 0.149 0.501 0.500\nHg 0.851 0.001 0.000\nSe 0.657 0.981 0.500\nSe 0.343 0.481 0.000\nO 0.698 0.307 0.500\nO 0.302 0.807 0.000\nO 0.325 0.924 0.500\nO 0.675 0.424 0.000\nO 0.806 0.829 0.693\nO 0.194 0.329 0.807\nO 0.194 0.329 0.193\nO 0.806 0.829 0.307"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-33035", "output": "5.22 3.99 3.99\n98 130 77\nC 0.419 0.249 0.001\nS 0.686 0.983 0.001\nO 0.218 0.451 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2InI5.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.54), 30 cm-1(0.5), 101 cm-1(1.0), 121 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5266", "output": "9.09 9.09 9.87\n117 117 90\nSr 0.845 0.345 0.000\nSr 0.655 0.845 0.000\nSr 0.155 0.655 -0.000\nSr 0.345 0.155 -0.000\nIn 0.750 0.750 0.500\nIn 0.250 0.250 0.500\nI 0.000 0.000 0.000\nI 0.500 0.500 0.000\nI 0.510 0.010 0.718\nI 0.708 0.510 0.718\nI 0.010 0.208 0.718\nI 0.292 0.490 0.282\nI 0.990 0.792 0.282\nI 0.792 0.292 0.282\nI 0.490 0.990 0.282\nI 0.208 0.708 0.718"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tb2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 352 cm-1(1.0), 412 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50107", "output": "3.86 3.86 6.84\n90 90 120\nTb 0.667 0.333 0.290\nTb 0.333 0.667 0.710\nSe 0.000 0.000 0.000\nO 0.667 0.333 0.626\nO 0.333 0.667 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3BrO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.34), 131 cm-1(0.43), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3966", "output": "5.18 5.18 5.18\n90 90 90\nK 0.500 0.000 0.000\nK 0.000 0.000 0.500\nK 0.000 0.500 0.000\nBr 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2O2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.61), 432 cm-1(1.0), 472 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29829", "output": "3.16 3.16 4.68\n90 90 119\nMg -0.000 0.061 -0.000\nH 0.333 0.728 0.569\nH 0.667 0.395 0.431\nO 0.333 0.728 0.776\nO 0.667 0.395 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiC.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 432 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7784", "output": "3.60 4.02 4.02\n73 63 63\nLi 0.762 0.738 0.738\nLi 0.238 0.262 0.262\nC -0.000 0.870 0.130\nC 0.000 0.130 0.870"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HBr.\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-51393", "output": "3.97 5.09 3.97\n50 79 50\nH 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: LiP2WO7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.12), 332 cm-1(0.17), 362 cm-1(0.17), 452 cm-1(0.09), 523 cm-1(0.23), 573 cm-1(0.13), 714 cm-1(0.08), 905 cm-1(0.44), 1025 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48213", "output": "4.90 8.47 7.08\n90 109 90\nLi 0.817 0.391 0.333\nLi 0.183 0.891 0.667\nP 0.198 0.961 0.076\nP 0.408 0.569 0.534\nP 0.592 0.069 0.466\nP 0.802 0.461 0.924\nW 0.787 0.746 0.273\nW 0.213 0.246 0.727\nO 0.129 0.043 0.874\nO 0.071 0.430 0.869\nO 0.792 0.213 0.506\nO 0.759 0.913 0.487\nO 0.393 0.064 0.593\nO 0.607 0.564 0.407\nO 0.871 0.543 0.126\nO 0.208 0.713 0.494\nO 0.929 0.930 0.131\nO 0.605 0.589 0.765\nO 0.395 0.089 0.235\nO 0.375 0.811 0.082\nO 0.241 0.413 0.513\nO 0.625 0.311 0.918"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2Ge.\nThe space group number is: 225.\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-36395", "output": "5.05 5.05 5.05\n60 60 60\nCa 0.250 0.250 0.250\nCa 0.750 0.750 0.750\nGe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cr3SbP4O16.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.15), 121 cm-1(0.25), 171 cm-1(0.31), 211 cm-1(0.76), 281 cm-1(0.84), 332 cm-1(0.76), 442 cm-1(0.97), 462 cm-1(0.78), 482 cm-1(0.49), 573 cm-1(0.61), 603 cm-1(0.38), 804 cm-1(0.54), 834 cm-1(0.63), 864 cm-1(0.43), 985 cm-1(1.0), 1035 cm-1(0.59), 1106 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43125", "output": "4.81 5.77 9.96\n90 90 90\nCr 0.424 0.500 0.227\nCr 0.575 0.000 0.778\nCr 0.932 0.000 0.263\nSb 0.065 0.500 0.723\nP 0.161 0.000 0.585\nP 0.373 0.000 0.086\nP 0.611 0.500 0.929\nP 0.859 0.500 0.398\nO 0.715 0.289 0.322\nO 0.865 0.000 0.639\nO 0.686 0.000 0.110\nO 0.751 0.713 0.856\nO 0.751 0.287 0.856\nO 0.678 0.500 0.077\nO 0.316 0.000 0.934\nO 0.174 0.500 0.380\nO 0.220 0.793 0.162\nO 0.297 0.500 0.906\nO 0.715 0.711 0.322\nO 0.337 0.202 0.654\nO 0.337 0.798 0.654\nO 0.164 0.000 0.433\nO 0.220 0.207 0.162\nO 0.774 0.500 0.543"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.19), 121 cm-1(1.0), 161 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56991", "output": "8.09 8.09 8.09\n29 29 29\nDy 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.735 0.735 0.735\nSe 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UIN.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.08), 111 cm-1(0.09), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18462", "output": "3.92 3.92 9.40\n90 90 90\nU 0.500 0.000 0.879\nU 0.000 0.500 0.121\nI 0.000 0.500 0.670\nI 0.500 0.000 0.330\nN 0.500 0.500 0.000\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTlS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.11), 161 cm-1(1.0), 191 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1450", "output": "7.82 7.82 7.82\n30 30 30\nNd 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nS 0.735 0.735 0.735\nS 0.265 0.265 0.265"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaSe.\nThe space group number is: 194.\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-81", "output": "3.81 3.81 16.16\n90 90 120\nGa 0.333 0.667 0.826\nGa 0.667 0.333 0.326\nGa 0.667 0.333 0.174\nGa 0.333 0.667 0.674\nSe 0.333 0.667 0.399\nSe 0.667 0.333 0.899\nSe 0.667 0.333 0.601\nSe 0.333 0.667 0.101"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgO.\nThe space group number is: 221.\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-36311", "output": "2.64 2.64 2.64\n90 90 90\nMg 0.000 0.000 0.000\nO 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaAlO4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.56), 261 cm-1(0.76), 291 cm-1(0.23), 332 cm-1(1.0), 362 cm-1(0.72), 422 cm-1(0.15), 523 cm-1(0.56), 583 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53460", "output": "3.01 4.59 4.59\n91 90 90\nTa 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nO 0.000 0.692 0.692\nO 0.500 0.202 0.798\nO 0.500 0.798 0.202\nO 0.000 0.308 0.308"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 271 cm-1(0.76), 492 cm-1(0.5), 925 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-234", "output": "2.83 2.83 9.24\n72 90 120\nNi -0.001 -0.000 0.502\nNi -0.003 -0.000 0.002\nO 0.736 0.475 0.394\nO 0.593 0.191 0.111\nO 0.261 0.525 0.610\nO 0.401 0.808 0.894"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaGaSiH.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.17), 884 cm-1(1.0), 1065 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36190", "output": "4.31 4.31 5.25\n90 90 120\nBa 0.000 0.000 0.001\nGa 0.667 0.333 0.458\nSi 0.333 0.667 0.546\nH 0.667 0.333 0.121"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4Br6O.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.39), 121 cm-1(0.41), 352 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26790", "output": "9.88 9.88 7.55\n90 90 120\nSr 0.800 0.600 0.999\nSr 0.400 0.200 0.999\nSr 0.667 0.333 0.583\nSr 0.200 0.800 0.499\nSr 0.600 0.800 0.499\nSr 0.200 0.400 0.499\nSr 0.333 0.667 0.083\nSr 0.800 0.200 0.999\nBr 0.863 0.137 0.612\nBr 0.466 0.534 0.794\nBr 0.137 0.275 0.112\nBr 0.275 0.137 0.612\nBr 0.933 0.466 0.294\nBr 0.067 0.534 0.794\nBr 0.534 0.466 0.294\nBr 0.725 0.863 0.112\nBr 0.137 0.863 0.112\nBr 0.466 0.933 0.794\nBr 0.534 0.067 0.294\nBr 0.863 0.725 0.612\nO 0.333 0.667 0.398\nO 0.667 0.333 0.898"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3VO3F2.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.19), 231 cm-1(0.63), 332 cm-1(0.22), 392 cm-1(0.44), 432 cm-1(0.31), 462 cm-1(0.54), 874 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42812", "output": "5.30 5.30 7.96\n83 96 115\nLi 0.247 0.428 0.565\nLi 0.427 0.205 0.929\nLi 0.572 0.753 0.065\nLi 0.795 0.573 0.429\nLi 0.622 0.029 0.370\nLi 0.971 0.378 0.870\nV 0.171 0.175 0.246\nV 0.825 0.829 0.746\nO 0.861 0.877 0.254\nO 0.742 0.580 0.913\nO 0.420 0.258 0.413\nO 0.123 0.139 0.754\nO 0.224 0.405 0.071\nO 0.595 0.776 0.571\nF 0.642 0.018 0.867\nF 0.006 0.621 0.652\nF 0.379 0.994 0.152\nF 0.982 0.358 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mg3H2O4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 372 cm-1(1.0), 462 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13095", "output": "3.05 3.05 19.44\n90 90 120\nMg 0.333 0.667 0.753\nMg 0.667 0.333 0.627\nMg 0.333 0.667 0.373\nMg 0.667 0.333 0.247\nMg 0.000 0.000 0.122\nMg 0.000 0.000 0.878\nH 0.667 0.333 0.477\nH 0.333 0.667 0.523\nH 0.667 0.333 0.017\nH 0.333 0.667 0.983\nO 0.000 0.000 0.690\nO 0.667 0.333 0.067\nO 0.000 0.000 0.310\nO 0.333 0.667 0.573\nO 0.667 0.333 0.427\nO 0.333 0.667 0.933\nO 0.667 0.333 0.815\nO 0.333 0.667 0.185"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr4As2O.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 101 cm-1(0.94), 141 cm-1(0.59), 362 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2781", "output": "4.85 4.85 8.85\n105 105 90\nSr 0.673 0.673 0.347\nSr 0.327 0.327 0.653\nSr -0.000 0.500 -0.000\nSr 0.500 0.000 -0.000\nAs 0.864 0.864 0.728\nAs 0.136 0.136 0.272\nO 0.500 0.500 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2W.\nThe space group number is: 194.\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-28387", "output": "3.57 3.57 14.29\n90 90 119\nTe 0.333 0.667 0.877\nTe 0.667 0.333 0.123\nTe 0.667 0.333 0.377\nTe 0.333 0.667 0.623\nW 0.333 0.667 0.250\nW 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbRbF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.15), 141 cm-1(0.86), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21452", "output": "4.39 4.39 4.39\n90 90 90\nYb 0.500 0.500 0.500\nRb 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: BH3OF4.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.18), 271 cm-1(0.17), 663 cm-1(0.23), 935 cm-1(0.71), 955 cm-1(1.0), 985 cm-1(0.55), 1106 cm-1(0.2), 1658 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33313", "output": "4.52 5.95 6.28\n78 80 85\nB 0.568 0.793 0.797\nB 0.432 0.207 0.203\nH 0.861 0.690 0.159\nH 0.139 0.310 0.841\nH 0.758 0.678 0.430\nH 0.242 0.322 0.570\nH 0.049 0.832 0.295\nH 0.951 0.168 0.705\nO 0.070 0.307 0.696\nO 0.930 0.693 0.304\nF 0.741 0.659 0.948\nF 0.259 0.341 0.052\nF 0.740 0.979 0.670\nF 0.260 0.021 0.330\nF 0.516 0.653 0.645\nF 0.484 0.347 0.355\nF 0.299 0.873 0.904\nF 0.701 0.127 0.096"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNdGeS4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.23), 131 cm-1(0.61), 191 cm-1(0.65), 221 cm-1(1.0), 362 cm-1(0.62), 392 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41730", "output": "6.63 6.72 8.60\n90 107 90\nK 0.733 0.991 0.935\nK 0.267 0.491 0.065\nNd 0.230 0.503 0.553\nNd 0.770 0.003 0.447\nGe 0.781 0.473 0.685\nGe 0.219 0.973 0.315\nS 0.582 0.470 0.848\nS 0.027 0.232 0.731\nS 0.986 0.744 0.716\nS 0.420 0.919 0.574\nS 0.580 0.419 0.426\nS 0.014 0.244 0.284\nS 0.973 0.732 0.269\nS 0.418 0.970 0.152"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TcNiW.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51264", "output": "4.12 4.12 4.12\n60 60 60\nTc 0.500 0.500 0.500\nNi 0.000 0.000 0.000\nW 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr7H12Br2.\nThe space group number is: 174.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.81), 553 cm-1(0.82), 693 cm-1(1.0), 764 cm-1(0.49), 844 cm-1(0.23), 915 cm-1(0.14), 945 cm-1(0.1), 1015 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55695", "output": "10.04 10.04 4.00\n90 90 120\nSr 0.050 0.776 0.500\nSr 0.926 0.360 0.000\nSr 0.434 0.074 0.000\nSr 0.640 0.566 0.000\nSr 0.333 0.667 0.000\nSr 0.224 0.273 0.500\nSr 0.727 0.950 0.500\nH 0.696 0.091 0.000\nH 0.395 0.304 0.000\nH 0.909 0.605 0.000\nH 0.212 0.820 0.000\nH 0.180 0.392 0.000\nH 0.608 0.788 0.000\nH 0.944 0.227 0.500\nH 0.283 0.056 0.500\nH 0.119 0.562 0.500\nH 0.438 0.558 0.500\nH 0.442 0.881 0.500\nH 0.773 0.717 0.500\nBr 0.000 0.000 0.000\nBr 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScZnMo3O8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.22), 352 cm-1(0.53), 432 cm-1(1.0), 523 cm-1(0.09), 653 cm-1(0.64), 754 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49715", "output": "5.83 5.83 10.12\n90 90 120\nSc 0.667 0.333 0.014\nSc 0.333 0.667 0.514\nZn 0.667 0.333 0.453\nZn 0.333 0.667 0.953\nMo 0.856 0.144 0.751\nMo 0.144 0.289 0.251\nMo 0.711 0.856 0.251\nMo 0.144 0.856 0.251\nMo 0.289 0.144 0.751\nMo 0.856 0.711 0.751\nO 0.489 0.979 0.366\nO 0.667 0.333 0.648\nO 0.333 0.667 0.148\nO 0.000 0.000 0.892\nO 0.000 0.000 0.392\nO 0.511 0.021 0.866\nO 0.021 0.511 0.366\nO 0.165 0.330 0.629\nO 0.165 0.835 0.629\nO 0.330 0.165 0.129\nO 0.835 0.670 0.129\nO 0.489 0.511 0.366\nO 0.670 0.835 0.629\nO 0.835 0.165 0.129\nO 0.511 0.489 0.866\nO 0.979 0.489 0.866"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Rh.\nThe space group number is: 164.\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-601", "output": "3.96 3.96 5.51\n90 90 119\nTe 0.667 0.333 0.747\nTe 0.333 0.667 0.253\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSmSe2.\nThe space group number is: 166.\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-36116", "output": "4.27 4.27 7.98\n74 74 59\nK 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nSe 0.763 0.763 0.712\nSe 0.237 0.237 0.288"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiInP2O7.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.15), 342 cm-1(0.15), 452 cm-1(0.1), 523 cm-1(0.2), 884 cm-1(0.44), 1065 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45320", "output": "4.92 8.48 7.15\n90 110 90\nLi 0.811 0.390 0.332\nLi 0.189 0.890 0.668\nIn 0.221 0.249 0.735\nIn 0.779 0.749 0.265\nP 0.593 0.068 0.468\nP 0.407 0.568 0.532\nP 0.812 0.461 0.927\nP 0.188 0.961 0.073\nO 0.650 0.306 0.920\nO 0.350 0.806 0.080\nO 0.132 0.042 0.873\nO 0.868 0.542 0.127\nO 0.088 0.437 0.880\nO 0.912 0.937 0.120\nO 0.234 0.414 0.506\nO 0.394 0.084 0.235\nO 0.766 0.914 0.494\nO 0.609 0.564 0.411\nO 0.214 0.715 0.495\nO 0.786 0.215 0.505\nO 0.606 0.584 0.765\nO 0.391 0.064 0.589"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrC2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 211 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36235", "output": "3.69 3.69 3.69\n85 85 85\nSr 0.000 0.000 0.000\nC 0.591 0.591 0.591\nC 0.409 0.409 0.409"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Se.\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-1738", "output": "5.66 5.66 5.66\n60 60 59\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nSe 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdCl3.\nThe space group number is: 176.\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-3627", "output": "7.40 7.40 4.27\n90 90 120\nNd 0.667 0.333 0.250\nNd 0.333 0.667 0.750\nCl 0.300 0.385 0.250\nCl 0.385 0.085 0.750\nCl 0.700 0.615 0.750\nCl 0.615 0.915 0.250\nCl 0.085 0.700 0.250\nCl 0.915 0.300 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FePO4.\nThe space group number is: 181.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.1), 362 cm-1(0.11), 955 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12640", "output": "5.35 5.35 11.80\n90 90 120\nFe 0.000 0.500 0.833\nFe 0.500 0.500 0.167\nFe 0.500 0.000 0.500\nP 0.000 0.500 0.333\nP 0.500 0.500 0.667\nP 0.500 0.000 0.000\nO 0.235 0.814 0.925\nO 0.765 0.186 0.925\nO 0.814 0.578 0.258\nO 0.578 0.765 0.592\nO 0.422 0.186 0.075\nO 0.235 0.422 0.742\nO 0.765 0.578 0.742\nO 0.186 0.422 0.258\nO 0.186 0.765 0.408\nO 0.578 0.814 0.075\nO 0.422 0.235 0.592\nO 0.814 0.235 0.408"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAuSe2.\nThe space group number is: 127.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.45), 141 cm-1(0.84), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-63450", "output": "7.68 7.68 3.73\n90 90 90\nK 0.000 0.000 0.000\nK 0.500 0.500 0.000\nAu 0.000 0.500 0.000\nAu 0.500 0.000 0.000\nSe 0.156 0.344 0.500\nSe 0.844 0.656 0.500\nSe 0.344 0.844 0.500\nSe 0.656 0.156 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSiN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 261 cm-1(0.13), 523 cm-1(0.39), 563 cm-1(0.44), 673 cm-1(0.74), 693 cm-1(0.76), 844 cm-1(1.0), 874 cm-1(0.69).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35206", "output": "5.07 5.28 6.31\n90 90 90\nZn 0.994 0.916 0.375\nZn 0.494 0.084 0.625\nZn 0.494 0.584 0.875\nZn 0.994 0.416 0.125\nSi 0.494 0.573 0.375\nSi 0.994 0.427 0.625\nSi 0.994 0.927 0.875\nSi 0.494 0.073 0.125\nN 0.149 0.556 0.401\nN 0.649 0.444 0.599\nN 0.649 0.944 0.901\nN 0.149 0.056 0.099\nN 0.089 0.608 0.848\nN 0.589 0.392 0.152\nN 0.589 0.892 0.348\nN 0.089 0.108 0.652"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPb2Cl2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.52), 111 cm-1(0.82), 271 cm-1(0.97), 342 cm-1(1.0), 543 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26342", "output": "3.95 6.25 7.10\n71 73 71\nHg -0.000 -0.000 0.000\nPb 0.819 0.611 0.750\nPb 0.181 0.389 0.250\nCl 0.430 0.796 0.344\nCl 0.570 0.204 0.656\nO 0.193 0.680 0.933\nO 0.807 0.320 0.067"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdTeMoO6.\nThe space group number is: 113.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.2), 181 cm-1(0.43), 422 cm-1(0.51), 593 cm-1(0.3), 623 cm-1(1.0), 844 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29516", "output": "5.32 5.32 9.11\n90 90 90\nCd 0.000 0.000 0.500\nCd 0.500 0.500 0.500\nTe 0.500 0.000 0.763\nTe 0.000 0.500 0.237\nMo 0.500 0.000 0.183\nMo 0.000 0.500 0.817\nO 0.818 0.682 0.933\nO 0.306 0.194 0.626\nO 0.283 0.217 0.284\nO 0.694 0.806 0.626\nO 0.217 0.717 0.716\nO 0.194 0.694 0.374\nO 0.806 0.306 0.374\nO 0.182 0.318 0.933\nO 0.318 0.818 0.067\nO 0.682 0.182 0.067\nO 0.783 0.283 0.716\nO 0.717 0.783 0.284"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSe.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1915", "output": "8.73 8.73 8.73\n27 27 27\nIn 0.112 0.112 0.112\nIn 0.000 0.000 0.000\nSe 0.616 0.616 0.616\nSe 0.829 0.829 0.829"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdSiAs2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.08), 171 cm-1(0.28), 191 cm-1(0.28), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8031", "output": "5.97 5.97 6.97\n115 115 90\nCd 0.250 0.750 0.500\nCd 0.000 0.000 0.000\nSi 0.750 0.250 0.500\nSi 0.500 0.500 0.000\nAs 0.125 0.587 0.750\nAs 0.837 0.875 0.250\nAs 0.413 0.375 0.250\nAs 0.625 0.163 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSe2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.41), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28775", "output": "3.33 3.33 34.70\n90 90 120\nMo 0.667 0.333 0.283\nMo 0.667 0.333 0.662\nMo 0.333 0.667 0.093\nMo 0.333 0.667 0.473\nSe 0.333 0.667 0.331\nSe 0.333 0.667 0.710\nSe 0.667 0.333 0.141\nSe 0.667 0.333 0.521\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.614\nSe 0.667 0.333 0.045\nSe 0.667 0.333 0.424"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 372 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50095", "output": "3.31 5.81 3.31\n106 60 106\nNa 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nO 0.237 0.710 0.237\nO 0.763 0.290 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiAs3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 201 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12187", "output": "6.06 6.06 5.19\n90 90 120\nSi 0.333 0.667 0.750\nSi 0.667 0.333 0.250\nAs 0.190 0.379 0.250\nAs 0.621 0.810 0.250\nAs 0.190 0.810 0.250\nAs 0.810 0.621 0.750\nAs 0.379 0.190 0.750\nAs 0.810 0.190 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSbSe2F.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 121 cm-1(0.11), 211 cm-1(1.0), 312 cm-1(0.64).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12018", "output": "4.12 4.12 14.41\n90 90 90\nSr 0.250 0.250 0.599\nSr 0.750 0.750 0.401\nSb 0.250 0.250 0.132\nSb 0.750 0.750 0.868\nSe 0.750 0.750 0.691\nSe 0.750 0.750 0.108\nSe 0.250 0.250 0.892\nSe 0.250 0.250 0.309\nF 0.750 0.250 0.500\nF 0.250 0.750 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Yb2SmS4.\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-53641", "output": "7.26 7.26 7.26\n108 108 110\nYb 0.125 0.750 0.875\nYb 0.250 0.625 0.375\nYb 0.375 0.250 0.625\nYb 0.750 0.875 0.125\nSm 0.625 0.375 0.250\nSm 0.875 0.125 0.750\nS 0.998 0.354 0.506\nS 0.507 0.002 0.856\nS 0.152 0.146 0.144\nS 0.348 0.493 0.994\nS 0.646 0.652 0.644\nS 0.502 0.007 0.356\nS 0.993 0.848 0.494\nS 0.854 0.498 0.006"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbAgSe2.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.68), 131 cm-1(0.73), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37406", "output": "7.36 7.36 7.36\n134 134 66\nTb 0.002 0.002 0.000\nTb 0.752 0.252 0.500\nAg 0.537 0.537 0.000\nAg 0.287 0.787 0.500\nSe 0.234 0.234 0.000\nSe 0.984 0.484 0.500\nSe 0.767 0.767 0.000\nSe 0.517 0.017 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTe.\nThe space group number is: 216.\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-36340", "output": "5.85 5.85 5.85\n60 60 60\nRb 0.000 0.000 0.000\nTe 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YbLiAlF6.\nThe space group number is: 163.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.07), 312 cm-1(0.13), 382 cm-1(0.39), 412 cm-1(0.5), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21570", "output": "4.99 4.99 9.49\n90 90 120\nYb 0.000 0.000 0.500\nYb 0.000 0.000 0.000\nLi 0.333 0.667 0.250\nLi 0.667 0.333 0.750\nAl 0.667 0.333 0.250\nAl 0.333 0.667 0.750\nF 0.654 0.628 0.359\nF 0.372 0.026 0.359\nF 0.026 0.372 0.859\nF 0.346 0.974 0.859\nF 0.628 0.654 0.859\nF 0.628 0.974 0.641\nF 0.346 0.372 0.641\nF 0.974 0.346 0.359\nF 0.654 0.026 0.141\nF 0.974 0.628 0.141\nF 0.026 0.654 0.641\nF 0.372 0.346 0.141"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCO3.\nThe space group number is: 11.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.11), 1367 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47709", "output": "4.56 5.36 6.93\n90 111 90\nBa 0.344 0.231 0.231\nBa 0.656 0.731 0.769\nC 0.754 0.731 0.246\nC 0.246 0.231 0.754\nO 0.827 0.941 0.182\nO 0.827 0.521 0.182\nO 0.588 0.731 0.363\nO 0.412 0.231 0.637\nO 0.173 0.441 0.818\nO 0.173 0.021 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbF.\nThe space group number is: 221.\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-57679", "output": "3.39 3.39 3.39\n90 90 90\nRb 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeOF2.\nThe space group number is: 29.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.1), 271 cm-1(0.13), 302 cm-1(0.1), 352 cm-1(0.24), 543 cm-1(1.0), 603 cm-1(0.69), 844 cm-1(0.45), 874 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12751", "output": "5.45 6.09 7.50\n90 90 90\nSe 0.460 0.752 0.811\nSe 0.540 0.252 0.189\nSe 0.040 0.252 0.811\nSe 0.960 0.752 0.189\nO 0.267 0.384 0.906\nO 0.233 0.884 0.906\nO 0.767 0.384 0.094\nO 0.733 0.884 0.094\nF 0.128 0.983 0.275\nF 0.628 0.983 0.725\nF 0.872 0.483 0.725\nF 0.372 0.483 0.275\nF 0.833 0.699 0.402\nF 0.167 0.199 0.598\nF 0.667 0.199 0.402\nF 0.333 0.699 0.598"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BrF5.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.09), 432 cm-1(0.33), 472 cm-1(0.12), 573 cm-1(1.0), 593 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22532", "output": "4.87 4.87 7.61\n90 90 97\nBr 0.830 0.170 0.255\nBr 0.170 0.830 0.755\nF 0.098 0.468 0.245\nF 0.902 0.532 0.745\nF 0.339 0.661 0.591\nF 0.661 0.339 0.091\nF 0.356 0.644 0.911\nF 0.644 0.356 0.411\nF 0.006 0.994 0.564\nF 0.994 0.006 0.064\nF 0.468 0.098 0.745\nF 0.532 0.902 0.245"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2HgF4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.95), 141 cm-1(0.41), 332 cm-1(0.97), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2880", "output": "4.61 4.61 7.66\n107 107 90\nRb 0.359 0.359 0.719\nRb 0.641 0.641 0.281\nHg 0.000 0.000 0.000\nF 0.165 0.165 0.329\nF 0.835 0.835 0.671\nF 0.500 -0.000 -0.000\nF -0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BeZnO2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.09), 322 cm-1(0.24), 543 cm-1(0.16), 683 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34236", "output": "4.30 4.30 5.02\n115 115 90\nBe 0.250 0.750 0.500\nBe 0.000 0.000 0.000\nZn 0.750 0.250 0.500\nZn 0.500 0.500 -0.000\nO 0.125 0.688 0.750\nO 0.938 0.875 0.250\nO 0.312 0.375 0.250\nO 0.625 0.062 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CF4.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 1136 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20128", "output": "4.20 4.68 7.43\n84 73 63\nC 0.943 0.250 0.250\nC 0.057 0.750 0.750\nF 0.978 0.502 0.297\nF 0.276 -0.002 0.203\nF 0.022 0.498 0.703\nF 0.724 0.002 0.797\nF 0.279 0.822 0.604\nF 0.205 0.678 0.896\nF 0.721 0.178 0.396\nF 0.795 0.322 0.104"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 302 cm-1(0.25), 362 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28825", "output": "3.26 3.26 36.83\n90 90 120\nMo 0.333 0.667 0.470\nW 0.333 0.667 0.094\nW 0.667 0.333 0.282\nW 0.667 0.333 0.658\nSe 0.333 0.667 0.328\nSe 0.333 0.667 0.704\nSe 0.333 0.667 0.235\nSe 0.333 0.667 0.611\nS 0.667 0.333 0.052\nS 0.667 0.333 0.428\nS 0.667 0.333 0.136\nS 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSnCl3.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.41), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33897", "output": "5.57 5.57 5.57\n87 87 92\nIn 0.071 0.069 0.943\nSn 0.507 0.505 0.507\nCl 0.459 0.012 0.554\nCl 0.459 0.458 0.000\nCl 0.014 0.457 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3TeCl7.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.12), 221 cm-1(0.26), 271 cm-1(1.0), 362 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5602", "output": "6.94 6.94 12.66\n90 90 120\nNb 0.053 0.527 0.760\nNb 0.473 0.527 0.760\nNb 0.947 0.473 0.240\nNb 0.527 0.473 0.240\nNb 0.527 0.053 0.240\nNb 0.473 0.947 0.760\nTe 0.333 0.667 0.589\nTe 0.667 0.333 0.411\nCl 0.167 0.833 0.885\nCl 0.665 0.833 0.885\nCl 0.333 0.667 0.131\nCl 0.667 0.333 0.869\nCl 0.833 0.167 0.115\nCl 0.335 0.167 0.115\nCl 0.165 0.331 0.342\nCl 0.835 0.165 0.658\nCl 0.835 0.669 0.658\nCl 0.167 0.335 0.885\nCl 0.165 0.835 0.342\nCl 0.669 0.835 0.342\nCl 0.331 0.165 0.658\nCl 0.833 0.665 0.115"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoO.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8614", "output": "3.16 3.16 3.16\n60 60 60\nCo 0.000 0.000 0.000\nO 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMgAs.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.2), 171 cm-1(0.4), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2487", "output": "4.39 4.39 7.14\n90 90 90\nNa 0.500 0.000 0.368\nNa 0.000 0.500 0.632\nMg 0.500 0.500 0.000\nMg 0.000 0.000 0.000\nAs 0.500 0.000 0.782\nAs 0.000 0.500 0.218"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCl3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.11), 211 cm-1(0.36), 261 cm-1(1.0), 352 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3654", "output": "6.90 6.90 6.90\n54 54 54\nSc 0.667 0.667 0.667\nSc 0.333 0.333 0.333\nCl 0.564 0.274 0.920\nCl 0.274 0.920 0.564\nCl 0.080 0.436 0.726\nCl 0.726 0.080 0.436\nCl 0.436 0.726 0.080\nCl 0.920 0.564 0.274"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgB2H8.\nThe space group number is: 26.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.69), 201 cm-1(0.44), 302 cm-1(0.62), 452 cm-1(1.0), 653 cm-1(0.15), 1025 cm-1(0.1), 1106 cm-1(0.24), 1276 cm-1(0.85), 1357 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54884", "output": "4.31 5.33 8.45\n90 90 90\nMg 0.000 0.716 0.504\nMg 0.000 0.284 0.004\nB 0.000 0.527 0.246\nB 0.000 0.473 0.746\nB 0.500 0.055 0.977\nB 0.500 0.945 0.477\nH 0.240 0.525 0.676\nH 0.722 -0.003 0.563\nH 0.000 0.596 0.870\nH 0.722 0.003 0.063\nH 0.500 0.718 0.444\nH 0.000 0.245 0.763\nH 0.240 0.475 0.176\nH 0.000 0.755 0.263\nH 0.278 0.003 0.063\nH 0.760 0.475 0.176\nH 0.000 0.404 0.370\nH 0.500 0.933 0.857\nH 0.500 0.067 0.357\nH 0.278 -0.003 0.563\nH 0.760 0.525 0.676\nH 0.500 0.282 0.944"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCaAs.\nThe space group number is: 216.\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-22736", "output": "4.89 4.89 4.89\n60 60 60\nNa 0.500 0.500 0.500\nCa 0.000 0.000 0.000\nAs 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se2S6.\nThe space group number is: 156.\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-29011", "output": "3.23 3.23 36.10\n89 90 119\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 0.667 0.333 0.422\nSe 0.667 0.333 0.517\nS 0.333 0.667 0.325\nS 0.333 0.667 0.701\nS 0.667 0.333 0.051\nS 0.667 0.333 0.137\nS 0.333 0.667 0.239\nS 0.333 0.667 0.614"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HAuO2.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.11), 533 cm-1(0.21), 553 cm-1(0.17), 1136 cm-1(0.07), 1809 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36774", "output": "3.09 4.55 6.78\n90 90 90\nH 0.000 0.323 0.742\nH 0.500 0.823 0.258\nAu 0.500 0.789 0.756\nAu 0.000 0.289 0.244\nO 0.500 0.545 0.160\nO 0.500 0.029 0.335\nO 0.000 0.529 0.665\nO 0.000 0.045 0.840"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti3PO7.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(0.34), 492 cm-1(0.07), 603 cm-1(0.54), 995 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40494", "output": "5.22 5.22 5.22\n101 101 101\nTi 0.181 0.535 0.535\nTi 0.535 0.535 0.181\nTi 0.535 0.181 0.535\nP 0.991 0.991 0.991\nO 0.142 0.826 0.826\nO 0.393 0.794 0.393\nO 0.219 0.219 0.219\nO 0.826 0.826 0.142\nO 0.393 0.393 0.794\nO 0.794 0.393 0.393\nO 0.826 0.142 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BAs.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7630", "output": "3.41 3.41 3.41\n60 60 60\nB 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: Rb3TaO8.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.3), 191 cm-1(0.17), 231 cm-1(0.14), 281 cm-1(0.27), 402 cm-1(1.0), 503 cm-1(0.79), 523 cm-1(0.57), 844 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9717", "output": "6.42 6.42 6.42\n103 112 112\nRb -0.000 0.500 0.500\nRb 0.500 0.250 0.750\nRb 0.500 0.750 0.250\nTa 0.000 0.000 0.000\nO 0.587 0.812 0.812\nO -0.000 0.188 0.775\nO 0.000 0.775 0.188\nO 0.413 0.225 0.225\nO 0.272 0.322 0.322\nO -0.000 0.678 0.949\nO -0.000 0.949 0.678\nO 0.728 0.051 0.051"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KPrTe2.\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-1501", "output": "8.56 8.56 8.56\n31 31 31\nK 0.500 0.500 0.500\nPr 0.000 0.000 0.000\nTe 0.260 0.260 0.260\nTe 0.740 0.740 0.740"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 156.\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-29528", "output": "4.59 4.59 35.21\n90 90 120\nPb 0.000 0.000 0.853\nPb 0.333 0.667 0.453\nPb 0.333 0.667 0.653\nPb 0.333 0.667 0.253\nPb 0.333 0.667 0.053\nI 0.667 0.333 0.107\nI 0.667 0.333 0.706\nI 0.000 0.000 0.199\nI 0.333 0.667 0.799\nI 0.667 0.333 0.507\nI 0.000 0.000 -0.000\nI 0.667 0.333 0.307\nI 0.667 0.333 0.907\nI 0.000 0.000 0.399\nI 0.000 0.000 0.599"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KInO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(1.0), 372 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35692", "output": "3.34 3.34 6.41\n74 74 60\nK 0.500 0.500 0.500\nIn 0.000 0.000 1.000\nO 0.271 0.271 0.188\nO 0.729 0.729 0.812"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.12), 312 cm-1(1.0), 452 cm-1(0.66), 482 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29367", "output": "3.93 3.38 5.90\n90 90 90\nSn 0.473 0.000 0.273\nSn 0.973 0.500 0.727\nO 0.277 0.000 0.613\nO 0.777 0.500 0.387"}, {"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(0.51), 271 cm-1(0.65).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28917", "output": "3.38 3.38 38.42\n90 90 120\nTe 0.667 0.333 0.420\nTe 0.667 0.333 0.519\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 0.325\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: AcGaTe2.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(1.0), 80 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-41744", "output": "5.65 5.65 5.65\n60 60 60\nAc 0.250 0.250 0.250\nGa 0.750 0.750 0.750\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiSnO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 482 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35817", "output": "3.94 3.94 3.94\n90 90 90\nTi 0.500 0.500 0.500\nSn 0.000 0.000 0.000\nO 0.000 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNO3.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52489", "output": "4.72 4.72 4.72\n103 76 103\nRb 0.500 0.500 0.500\nN 0.000 0.000 0.000\nO -0.000 0.218 0.218\nO 0.218 0.000 0.782\nO 0.782 0.782 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: YCuSe2.\nThe space group number is: 156.\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-53640", "output": "4.09 4.09 6.43\n90 90 120\nY 0.000 0.000 0.511\nCu 0.667 0.333 0.126\nSe 0.333 0.667 0.241\nSe 0.667 0.333 0.747"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CoHgC4Se4N4.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.11), 141 cm-1(0.37), 251 cm-1(1.0), 382 cm-1(0.19), 653 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10973", "output": "4.60 8.30 8.30\n85 73 73\nCo 0.250 0.500 0.500\nHg 0.000 0.000 0.000\nC 0.958 0.208 0.638\nC 0.405 0.638 0.792\nC 0.834 0.362 0.208\nC 0.804 0.792 0.362\nSe 0.800 0.033 0.714\nSe 0.486 0.714 0.967\nSe 0.168 0.286 0.033\nSe 0.547 0.967 0.286\nN 0.062 0.322 0.586\nN 0.351 0.586 0.678\nN -0.029 0.678 0.414\nN 0.616 0.414 0.322"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuI.\nThe space group number is: 138.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.55), 151 cm-1(1.0), 191 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3849", "output": "4.33 4.33 14.01\n90 90 90\nAu 0.750 0.250 0.750\nAu 0.250 0.250 0.250\nAu 0.750 0.750 0.250\nAu 0.250 0.750 0.750\nI 0.000 0.500 0.596\nI 0.000 0.500 0.096\nI 0.500 0.000 0.404\nI 0.500 0.000 0.904"}, {"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(0.46), 241 cm-1(0.57), 312 cm-1(0.29), 372 cm-1(0.23), 563 cm-1(1.0), 593 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34279", "output": "5.56 5.56 5.56\n55 55 55\nLi 0.787 0.787 0.787\nLi 0.287 0.287 0.287\nNb 0.005 0.006 0.006\nNb 0.505 0.506 0.505\nO 0.874 0.609 0.225\nO 0.225 0.874 0.609\nO 0.109 0.374 0.725\nO 0.374 0.725 0.109\nO 0.725 0.109 0.374\nO 0.609 0.225 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCoO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.1), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40651", "output": "2.92 2.92 10.39\n90 90 120\nNa 0.667 0.333 0.750\nNa 0.333 0.667 0.250\nCo 0.000 0.000 0.500\nCo 0.000 0.000 0.000\nO 0.333 0.667 0.594\nO 0.667 0.333 0.406\nO 0.667 0.333 0.094\nO 0.333 0.667 0.906"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KHF2.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 1186 cm-1(0.21), 1447 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-23980", "output": "5.22 5.22 5.22\n99 114 114\nK 0.000 0.750 0.750\nK 0.000 0.250 0.250\nH 0.500 0.500 0.000\nH 0.500 -0.000 0.500\nF 0.211 0.356 0.856\nF 0.500 0.856 0.644\nF 0.789 0.644 0.144\nF 0.500 0.144 0.356"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K4CO4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.11), 191 cm-1(0.19), 231 cm-1(0.35), 271 cm-1(0.35), 302 cm-1(0.15), 573 cm-1(0.14), 844 cm-1(0.82), 874 cm-1(1.0), 894 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34250", "output": "5.71 5.71 5.62\n99 99 112\nK 0.338 0.338 0.256\nK 0.789 0.789 0.033\nK 0.138 0.600 0.698\nK 0.600 0.138 0.698\nC 0.985 0.985 0.539\nO 0.129 0.129 0.791\nO 0.760 0.760 0.547\nO 0.149 0.904 0.413\nO 0.904 0.149 0.413"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnSe.\nThe space group number is: 216.\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-96", "output": "4.04 4.04 4.04\n60 60 59\nZn 0.000 0.000 0.000\nSe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbS.\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-28356", "output": "4.12 4.12 7.48\n90 90 120\nPb -0.000 -0.000 0.481\nPb 0.000 0.000 0.981\nS 0.333 0.667 0.699\nS 0.667 0.333 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiCl.\nThe space group number is: 225.\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-23864", "output": "3.60 3.60 3.60\n60 60 60\nLi 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: Te6MoW2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.94), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28482", "output": "3.57 3.57 21.54\n94 90 120\nTe 0.362 0.724 0.432\nTe 0.527 0.054 0.930\nTe 0.749 0.499 0.595\nTe 0.584 0.168 0.098\nTe 0.806 0.613 0.765\nTe 0.305 0.610 0.262\nMo 0.222 0.444 0.014\nW 0.445 0.889 0.680\nW 0.667 0.333 0.347"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PbI2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29539", "output": "4.58 4.58 14.12\n90 90 120\nPb 0.667 0.333 0.500\nPb 0.333 0.667 -0.000\nI 0.667 0.333 0.866\nI 0.000 0.000 0.134\nI 0.000 0.000 0.634\nI 0.333 0.667 0.366"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KO.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.5), 231 cm-1(1.0), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37017", "output": "7.03 7.03 5.06\n90 90 120\nK 0.292 -0.000 0.500\nK 0.708 0.708 0.500\nK -0.000 0.292 0.500\nK 0.630 -0.000 0.000\nK 0.370 0.370 0.000\nK -0.000 0.630 0.000\nO 0.667 0.333 0.653\nO 0.667 0.333 0.347\nO 0.333 0.667 0.347\nO 0.333 0.667 0.653\nO 0.000 0.000 0.151\nO 0.000 0.000 0.849"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2PdBr8.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 191 cm-1(0.13), 241 cm-1(0.53), 261 cm-1(1.0), 302 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5812", "output": "7.13 7.39 7.39\n62 86 86\nGa 0.666 0.214 0.214\nGa 0.334 0.786 0.786\nPd 0.000 0.000 0.000\nBr 0.146 0.105 0.655\nBr 0.146 0.655 0.105\nBr 0.854 0.895 0.345\nBr 0.307 0.606 0.606\nBr 0.854 0.345 0.895\nBr 0.362 0.161 0.161\nBr 0.638 0.839 0.839\nBr 0.693 0.394 0.394"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSmS2.\nThe space group number is: 166.\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-37159", "output": "4.06 4.06 7.02\n73 73 60\nNa 0.500 0.500 0.500\nSm 0.000 0.000 0.000\nS 0.745 0.745 0.766\nS 0.255 0.255 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HCN.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 884 cm-1(0.94).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53954", "output": "3.68 3.68 3.68\n109 109 108\nH 0.750 0.750 -0.000\nC 0.004 0.004 0.000\nN 0.274 0.274 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaS2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(0.57), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-594", "output": "3.34 3.34 12.18\n90 90 120\nTa 0.000 0.000 0.750\nTa 0.000 0.000 0.250\nS 0.333 0.667 0.879\nS 0.667 0.333 0.379\nS 0.667 0.333 0.121\nS 0.333 0.667 0.621"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF2.\nThe space group number is: 144.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.81), 241 cm-1(0.36), 322 cm-1(0.63), 352 cm-1(1.0), 392 cm-1(0.76), 462 cm-1(0.69), 513 cm-1(0.26), 603 cm-1(0.48), 714 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44055", "output": "5.07 5.07 13.16\n90 90 120\nV 0.688 0.960 0.499\nV 0.658 0.015 -0.002\nV 0.040 0.728 0.832\nV 0.357 0.342 0.665\nV 0.985 0.643 0.332\nV 0.272 0.312 0.166\nO 0.917 0.910 0.416\nO 0.090 0.007 0.750\nO 0.993 0.083 0.083\nO 0.066 0.405 0.251\nO 0.339 0.934 0.917\nO 0.595 0.661 0.584\nF 0.731 0.732 0.916\nF 0.688 0.402 0.751\nF 0.284 0.608 0.753\nF 0.324 0.716 0.420\nF 0.598 0.286 0.085\nF 0.405 0.062 0.582\nF 0.657 0.595 0.249\nF 0.938 0.343 0.915\nF 0.268 -0.001 0.249\nF 0.714 0.312 0.418\nF 0.392 0.676 0.087\nF 0.001 0.269 0.582"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHF2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 1156 cm-1(0.07), 1528 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24626", "output": "5.05 5.05 5.05\n39 39 39\nNa 0.000 0.000 0.000\nH 0.500 0.500 0.500\nF 0.582 0.582 0.582\nF 0.418 0.418 0.418"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2Mo3WSe6.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29188", "output": "3.38 3.38 35.96\n90 89 120\nTe 0.333 0.667 0.334\nTe 0.333 0.667 0.229\nMo 0.333 0.667 0.089\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.475\nSe 0.333 0.667 0.703\nSe 0.667 0.333 0.043\nSe 0.667 0.333 0.429\nSe 0.667 0.333 0.135\nSe 0.667 0.333 0.521\nSe 0.333 0.667 0.611"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3AlH6.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.05), 653 cm-1(1.0), 754 cm-1(0.64), 1357 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5275", "output": "5.79 5.79 6.15\n118 118 90\nK 0.750 0.250 0.500\nK 0.250 0.750 0.500\nK 0.500 0.500 0.000\nAl 0.000 0.000 0.000\nH 0.702 0.000 0.000\nH 0.000 0.702 0.000\nH -0.000 0.298 -0.000\nH 0.298 -0.000 -0.000\nH 0.212 0.212 0.423\nH 0.788 0.788 0.577"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbSe2Br2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.15), 141 cm-1(0.99), 171 cm-1(0.64), 231 cm-1(1.0), 332 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12026", "output": "6.70 6.78 7.14\n79 68 60\nNb 0.126 0.747 -0.000\nNb 0.874 0.253 0.000\nSe 0.854 0.000 0.333\nSe 0.649 -0.000 0.135\nSe 0.351 0.000 0.865\nSe 0.146 -0.000 0.667\nBr 0.571 0.417 0.767\nBr 0.429 0.583 0.233\nBr 0.988 0.583 0.767\nBr 0.012 0.417 0.233"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KBiO2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.54), 221 cm-1(1.0), 402 cm-1(0.79), 492 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4143", "output": "5.50 5.50 6.62\n117 117 89\nK 0.379 0.621 0.750\nK 0.621 0.379 0.250\nBi 0.142 0.858 0.250\nBi 0.858 0.142 0.750\nO 0.099 0.454 0.221\nO 0.546 0.901 0.279\nO 0.454 0.099 0.721\nO 0.901 0.546 0.779"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li6FeO5F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.16), 231 cm-1(0.26), 362 cm-1(0.39), 402 cm-1(0.33), 482 cm-1(0.73), 513 cm-1(0.71), 553 cm-1(1.0), 623 cm-1(0.18).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-48921", "output": "5.45 5.54 5.52\n61 61 60\nLi 0.692 0.466 0.055\nLi 0.512 0.086 0.749\nLi 0.914 0.306 0.508\nLi 0.078 0.706 0.472\nLi 0.518 0.915 0.268\nLi 0.257 0.488 0.926\nFe 0.036 0.988 0.962\nO 0.359 0.809 0.089\nO 0.924 0.667 0.212\nO 0.210 0.889 0.648\nO 0.101 0.341 0.790\nO 0.656 0.212 0.919\nF 0.778 0.129 0.385"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiTmO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.94), 281 cm-1(0.45), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50976", "output": "4.39 5.92 4.39\n68 90 111\nLi 0.250 0.500 0.250\nLi 0.500 0.000 0.500\nTm 0.000 0.000 0.000\nTm 0.750 0.500 0.750\nO 0.775 0.551 0.225\nO 0.225 0.449 0.775\nO 0.525 0.051 0.975\nO 0.975 0.949 0.525"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGeP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8813", "output": "8.19 10.62 6.76\n29 52 39\nMg 1.000 0.000 0.000\nMg 0.750 0.500 0.000\nGe 0.500 -0.000 0.000\nGe 0.250 0.500 0.000\nP 0.151 0.974 0.276\nP 0.599 0.026 0.224\nP 0.375 0.474 0.276\nP 0.875 0.526 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ScCoTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.84), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40793", "output": "4.28 4.28 4.28\n60 60 60\nSc 0.000 0.000 0.000\nCo 0.250 0.250 0.250\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sm3CuSnS7.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.17), 191 cm-1(0.58), 221 cm-1(1.0), 281 cm-1(0.24), 342 cm-1(0.12), 372 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24944", "output": "9.94 9.94 6.20\n90 90 120\nSm 0.359 0.147 0.769\nSm 0.853 0.212 0.769\nSm 0.641 0.853 0.269\nSm 0.212 0.359 0.269\nSm 0.788 0.641 0.769\nSm 0.147 0.788 0.269\nCu 0.000 0.000 0.178\nCu 0.000 0.000 0.678\nSn 0.333 0.667 0.837\nSn 0.667 0.333 0.337\nS 0.850 0.740 0.205\nS 0.667 0.333 0.951\nS 0.740 0.890 0.705\nS 0.333 0.667 0.451\nS 0.917 0.481 0.513\nS 0.083 0.519 0.013\nS 0.260 0.110 0.205\nS 0.890 0.150 0.205\nS 0.110 0.850 0.705\nS 0.519 0.436 0.513\nS 0.150 0.260 0.705\nS 0.436 0.917 0.013\nS 0.481 0.564 0.013\nS 0.564 0.083 0.513"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ac2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 342 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3150", "output": "4.10 4.10 6.33\n90 90 120\nAc 0.667 0.333 0.755\nAc 0.333 0.667 0.245\nO 0.667 0.333 0.355\nO 0.333 0.667 0.645\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Si3NiO8.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.28), 342 cm-1(0.21), 442 cm-1(0.5), 653 cm-1(0.19), 754 cm-1(0.11), 864 cm-1(0.67), 894 cm-1(0.77), 925 cm-1(0.69), 1035 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46789", "output": "6.40 8.11 6.71\n90 107 90\nLi 0.832 0.681 0.245\nLi 0.606 0.183 0.546\nLi 0.394 0.683 0.454\nLi 0.168 0.181 0.755\nSi 0.783 0.323 0.933\nSi 0.805 0.835 0.672\nSi 0.577 0.974 0.951\nSi 0.217 0.823 0.067\nSi 0.423 0.474 0.049\nSi 0.195 0.335 0.328\nNi 0.005 0.014 0.366\nNi -0.005 0.514 0.634\nO 0.759 0.684 0.506\nO 0.611 0.167 0.894\nO 0.248 0.410 0.839\nO 0.579 0.864 0.742\nO 0.799 0.359 0.703\nO 0.878 0.012 0.598\nO 0.241 0.184 0.494\nO 0.320 0.974 0.960\nO 0.201 0.859 0.297\nO 0.421 0.364 0.258\nO 0.752 0.910 0.161\nO 0.389 0.667 0.106\nO 0.680 0.474 0.040\nO 0.008 0.266 0.112\nO 0.122 0.512 0.402\nO -0.008 0.766 0.888"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KF.\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-20309", "output": "3.77 3.77 3.77\n59 60 60\nK 0.000 0.000 0.000\nF 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Y2SeO2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.1), 191 cm-1(0.12), 352 cm-1(1.0), 402 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22696", "output": "3.84 3.84 6.82\n90 90 120\nY 0.333 0.667 0.290\nY 0.667 0.333 0.710\nSe -0.000 -0.000 0.000\nO 0.333 0.667 0.626\nO 0.667 0.333 0.374"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2InRh.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.64), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18859", "output": "4.45 4.45 4.45\n60 60 60\nLi 0.500 0.500 0.500\nLi 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nRh 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VOF3.\nThe space group number is: 39.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.11), 312 cm-1(0.2), 613 cm-1(1.0), 714 cm-1(0.9), 965 cm-1(0.76), 1005 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44226", "output": "4.93 5.55 5.56\n90 124 90\nV 0.000 0.275 0.058\nV 0.000 0.725 0.558\nO 0.000 0.522 0.771\nO 0.000 0.478 0.271\nF -0.000 0.001 0.722\nF 0.584 0.253 0.766\nF -0.000 0.999 0.222\nF 0.416 0.748 0.682\nF 0.584 0.747 0.266\nF 0.416 0.252 0.182"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Pd3S8.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.12), 281 cm-1(0.15), 452 cm-1(0.1), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9375", "output": "6.92 6.92 7.34\n90 90 119\nP 0.667 0.333 0.334\nP 0.333 0.667 0.666\nPd 0.500 -0.000 0.000\nPd -0.000 0.500 0.000\nPd 0.500 0.500 0.000\nS 0.179 0.358 0.813\nS 0.333 0.667 0.404\nS 0.667 0.333 0.596\nS 0.821 0.642 0.187\nS 0.821 0.179 0.187\nS 0.358 0.179 0.187\nS 0.642 0.821 0.813\nS 0.179 0.821 0.813"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.23), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37134", "output": "4.55 4.55 8.53\n74 74 60\nNd 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.741 0.741 0.778\nTe 0.259 0.259 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlF.\nThe space group number is: 57.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 201 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2106", "output": "5.28 5.42 6.10\n90 90 90\nTl 0.250 0.010 0.257\nTl 0.750 0.990 0.743\nTl 0.250 0.510 0.743\nTl 0.750 0.490 0.257\nF 0.250 0.042 0.850\nF 0.750 0.958 0.150\nF 0.250 0.542 0.150\nF 0.750 0.458 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbS.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.42), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10479", "output": "8.86 8.86 6.04\n90 90 120\nRb -0.000 0.304 0.500\nRb 0.696 0.696 0.500\nRb 0.304 -0.000 0.500\nRb -0.000 0.639 0.000\nRb 0.361 0.361 0.000\nRb 0.639 -0.000 0.000\nS 0.667 0.333 0.321\nS 0.667 0.333 0.679\nS 0.333 0.667 0.679\nS 0.333 0.667 0.321\nS 0.000 0.000 0.823\nS 0.000 0.000 0.177"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KAgO.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.34), 251 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36297", "output": "4.29 4.29 4.29\n60 60 60\nK 0.500 0.500 0.500\nAg 0.000 0.000 0.000\nO 0.750 0.750 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNaSO4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.09), 171 cm-1(0.11), 211 cm-1(0.11), 583 cm-1(0.15), 1045 cm-1(1.0), 1116 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57852", "output": "5.60 5.60 7.16\n90 90 119\nK 0.333 0.667 0.664\nK 0.000 0.000 0.997\nNa 0.000 0.000 0.498\nNa 0.667 0.333 0.300\nS 0.333 0.667 0.224\nS 0.667 0.333 0.772\nO 0.189 0.378 0.298\nO 0.811 0.621 0.699\nO 0.333 0.667 0.020\nO 0.811 0.189 0.699\nO 0.189 0.811 0.298\nO 0.667 0.333 0.978\nO 0.379 0.189 0.699\nO 0.622 0.811 0.298"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2NaScF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.34), 211 cm-1(0.29), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21122", "output": "6.00 6.00 6.00\n60 60 60\nK 0.250 0.250 0.250\nK 0.750 0.750 0.750\nNa 0.500 0.500 0.500\nSc 0.000 0.000 0.000\nF 0.238 0.762 0.762\nF 0.238 0.762 0.238\nF 0.762 0.238 0.762\nF 0.238 0.238 0.762\nF 0.762 0.238 0.238\nF 0.762 0.762 0.238"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2Si2NiO6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.1), 291 cm-1(0.15), 382 cm-1(0.4), 412 cm-1(0.52), 492 cm-1(0.57), 603 cm-1(0.23), 724 cm-1(0.49), 844 cm-1(0.83), 894 cm-1(0.9), 915 cm-1(0.48), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46775", "output": "5.33 4.66 9.54\n90 93 90\nLi 0.671 0.196 0.325\nLi 0.839 0.708 0.482\nLi 0.161 0.208 0.518\nLi 0.329 0.696 0.675\nSi 0.135 0.219 0.175\nSi 0.310 0.715 0.343\nSi 0.690 0.215 0.657\nSi 0.865 0.719 0.825\nNi 0.618 0.620 0.111\nNi 0.382 0.120 0.889\nO 0.850 0.369 0.794\nO 0.728 0.858 0.674\nO 0.395 0.279 0.681\nO 0.802 0.301 0.510\nO 0.198 0.801 0.490\nO 0.329 0.323 0.058\nO 0.272 0.358 0.326\nO 0.150 0.869 0.206\nO 0.843 0.308 0.162\nO 0.157 0.808 0.838\nO 0.605 0.779 0.319\nO 0.671 0.823 0.942"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: DyPbAu.\nThe space group number is: 216.\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-16442", "output": "4.82 4.82 4.82\n60 60 60\nDy 0.500 0.500 0.500\nPb 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: K4CdP2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.28), 161 cm-1(0.77), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3981", "output": "5.64 5.64 9.62\n107 90 120\nK 0.392 0.784 0.676\nK 0.208 0.416 0.124\nK 0.792 0.584 0.876\nK 0.608 0.216 0.324\nCd -0.000 0.000 0.500\nP 0.911 0.821 0.232\nP 0.089 0.179 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te2O5.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 211 cm-1(0.16), 251 cm-1(0.25), 291 cm-1(0.14), 332 cm-1(0.13), 382 cm-1(0.24), 482 cm-1(0.17), 613 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10889", "output": "5.48 4.74 7.97\n90 105 90\nTe 0.857 0.895 0.617\nTe 0.143 0.395 0.383\nTe 0.740 0.492 0.985\nTe 0.260 0.992 0.015\nO 0.134 0.047 0.501\nO 0.866 0.547 0.499\nO 0.348 0.177 0.233\nO 0.652 0.677 0.767\nO 0.158 0.784 0.796\nO 0.842 0.284 0.204\nO 0.038 0.729 0.105\nO 0.962 0.229 0.895\nO 0.537 0.729 0.100\nO 0.463 0.229 0.900"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaGe2N3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.25), 372 cm-1(0.31), 492 cm-1(0.19), 623 cm-1(0.79), 663 cm-1(1.0), 744 cm-1(0.21), 854 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11192", "output": "5.19 5.77 5.77\n119 90 90\nNa 0.494 0.662 0.662\nNa 0.994 0.338 0.338\nGe 0.025 0.011 0.675\nGe 0.525 0.989 0.325\nGe 0.525 0.325 0.989\nGe 0.025 0.675 0.011\nN 0.951 0.739 0.739\nN 0.451 0.261 0.261\nN 0.381 0.659 0.073\nN 0.381 0.073 0.659\nN 0.881 0.927 0.341\nN 0.881 0.341 0.927"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiIN.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.61), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5395", "output": "3.54 3.96 9.06\n90 90 90\nTi 0.000 0.500 0.923\nTi 0.500 0.000 0.077\nI 0.500 0.500 0.680\nI 0.000 0.000 0.320\nN 0.000 0.000 0.964\nN 0.500 0.500 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaO.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.67), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36188", "output": "3.82 3.82 6.66\n90 90 120\nBa 0.333 0.667 0.250\nBa 0.667 0.333 0.750\nO 0.000 0.000 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrN.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36365", "output": "3.93 3.93 3.93\n60 60 60\nPr 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: SrAuO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 191 cm-1(0.09), 291 cm-1(0.43), 332 cm-1(0.41), 492 cm-1(1.0), 563 cm-1(0.71).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36837", "output": "3.64 6.10 6.10\n108 89 89\nSr -0.000 0.500 0.000\nSr -0.000 0.000 0.500\nAu 0.500 0.000 -0.000\nAu 0.500 0.500 0.500\nO 0.500 0.293 0.707\nO 0.500 0.707 0.293\nO 0.224 0.248 0.248\nO 0.776 0.752 0.752"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHN.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 402 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8814", "output": "3.78 3.53 3.78\n62 55 62\nCa 0.052 0.948 0.052\nH 0.641 0.359 0.641\nN 0.458 0.542 0.458"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnInF3.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 10 cm-1(0.4), 131 cm-1(1.0), 342 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36902", "output": "4.26 4.26 4.26\n89 89 89\nMn 0.489 0.499 0.496\nIn 0.994 0.996 0.990\nF 0.484 0.000 0.503\nF 0.988 0.502 0.503\nF 0.484 0.502 0.998"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHfN2.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.15), 392 cm-1(1.0), 452 cm-1(0.12), 633 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3090", "output": "4.15 4.15 8.41\n90 90 90\nBa 0.500 0.000 0.153\nBa 0.000 0.500 0.847\nHf 0.000 0.500 0.415\nHf 0.500 0.000 0.585\nN 0.500 0.000 0.821\nN 0.000 0.500 0.179\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: NaSmSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.37), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37157", "output": "4.21 4.21 7.33\n73 73 60\nNa 0.000 0.000 0.000\nSm 0.500 0.500 0.500\nSe 0.754 0.754 0.737\nSe 0.246 0.246 0.263"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgBi2O6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.27), 211 cm-1(0.48), 241 cm-1(0.33), 291 cm-1(0.42), 332 cm-1(0.55), 362 cm-1(0.58), 402 cm-1(1.0), 492 cm-1(0.39), 533 cm-1(0.84), 573 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9224", "output": "5.81 5.42 7.97\n90 89 90\nMg 0.329 0.461 0.750\nMg 0.671 0.961 0.250\nBi 0.761 0.490 0.998\nBi 0.239 0.990 0.002\nBi 0.239 0.990 0.498\nBi 0.761 0.490 0.502\nO 0.795 0.322 0.250\nO 0.205 0.822 0.750\nO 0.085 0.340 0.928\nO 0.915 0.840 0.072\nO 0.520 0.213 0.585\nO 0.520 0.213 0.915\nO 0.480 0.713 0.085\nO 0.668 0.619 0.750\nO 0.915 0.840 0.428\nO 0.085 0.340 0.572\nO 0.480 0.713 0.415\nO 0.332 0.119 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgH2O2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.53), 281 cm-1(0.36), 392 cm-1(0.86), 633 cm-1(1.0), 1116 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54769", "output": "3.39 3.39 4.48\n90 90 120\nMg 0.000 0.000 0.968\nH 0.333 0.667 0.022\nH 0.667 0.333 0.424\nO 0.333 0.667 0.800\nO 0.667 0.333 0.206"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.07), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8033", "output": "4.01 4.01 4.01\n90 90 90\nNa 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li10BrN3.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 402 cm-1(0.93), 462 cm-1(1.0), 643 cm-1(0.48), 704 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12978", "output": "7.34 7.34 3.83\n90 90 120\nLi 0.221 0.443 0.000\nLi 0.221 0.779 0.000\nLi 0.557 0.779 0.000\nLi 0.832 0.665 0.000\nLi 0.984 0.492 0.500\nLi 0.508 0.492 0.500\nLi 0.508 0.016 0.500\nLi 0.667 0.333 0.000\nLi 0.335 0.168 0.000\nLi 0.832 0.168 0.000\nBr 0.000 0.000 0.500\nN 0.983 0.491 0.000\nN 0.509 0.017 0.000\nN 0.509 0.491 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2SiO4.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.13), 241 cm-1(0.21), 352 cm-1(0.15), 523 cm-1(0.5), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34560", "output": "5.98 5.98 5.98\n107 107 113\nZn 0.375 0.279 0.404\nZn 0.875 0.971 0.596\nZn 0.721 0.125 0.096\nZn 0.029 0.625 0.904\nSi 0.500 0.500 0.000\nSi 0.250 0.750 0.500\nO 0.091 0.801 0.676\nO 0.585 0.909 0.709\nO 0.659 0.835 0.209\nO 0.551 0.341 0.176\nO 0.165 0.374 0.824\nO 0.199 0.876 0.291\nO 0.124 0.415 0.324\nO 0.626 0.449 0.791"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Th3As4.\nThe space group number is: 220.\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-9149", "output": "7.72 7.72 7.72\n109 109 109\nTh 0.750 0.875 0.125\nTh 0.625 0.375 0.250\nTh 0.875 0.125 0.750\nTh 0.125 0.750 0.875\nTh 0.375 0.250 0.625\nTh 0.250 0.625 0.375\nAs 0.657 0.657 0.657\nAs 0.343 0.500 0.000\nAs 0.500 0.000 0.343\nAs -0.000 0.343 0.500\nAs 0.500 0.000 0.843\nAs -0.000 0.843 0.500\nAs 0.157 0.157 0.157\nAs 0.843 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3SbS4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.16), 201 cm-1(1.0), 332 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8217", "output": "6.65 6.65 6.65\n109 109 109\nK -0.000 0.500 0.500\nK 0.500 0.000 0.500\nK 0.500 0.500 -0.000\nSb 0.000 0.000 0.000\nS 0.000 0.000 0.641\nS -0.000 0.641 -0.000\nS 0.641 0.000 0.000\nS 0.359 0.359 0.359"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoSe2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 271 cm-1(1.0), 342 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57", "output": "3.33 3.33 13.17\n90 90 120\nMo 0.667 0.333 0.750\nMo 0.333 0.667 0.250\nSe 0.333 0.667 0.877\nSe 0.667 0.333 0.377\nSe 0.333 0.667 0.623\nSe 0.667 0.333 0.123"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AsNO2F6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 352 cm-1(0.29), 503 cm-1(0.13), 643 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32943", "output": "5.20 5.20 4.74\n88 88 87\nAs 0.000 0.000 0.000\nN 0.500 0.500 0.500\nO 0.587 0.587 0.691\nO 0.413 0.413 0.309\nF 0.199 0.199 0.788\nF 0.084 0.735 0.783\nF 0.735 0.084 0.783\nF 0.265 0.916 0.217\nF 0.916 0.265 0.217\nF 0.801 0.801 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3BO3.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.35), 583 cm-1(0.08), 633 cm-1(0.09), 1196 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-18465", "output": "5.95 5.95 5.95\n116 116 116\nAg 0.512 0.000 0.488\nAg -0.000 0.488 0.512\nAg 0.488 0.512 -0.000\nB 0.000 0.000 0.000\nO 0.000 0.864 0.136\nO 0.864 0.136 0.000\nO 0.136 -0.000 0.864"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbIrS.\nThe space group number is: 198.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.47), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10264", "output": "6.12 6.12 6.12\n90 90 90\nSb 0.377 0.377 0.377\nSb 0.123 0.623 0.877\nSb 0.877 0.123 0.623\nSb 0.623 0.877 0.123\nIr 0.987 0.513 0.487\nIr 0.513 0.487 0.987\nIr 0.487 0.987 0.513\nIr 0.013 0.013 0.013\nS 0.383 0.117 0.883\nS 0.117 0.883 0.383\nS 0.883 0.383 0.117\nS 0.617 0.617 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca3SbAs.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.3), 312 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36461", "output": "5.46 5.46 5.46\n90 90 90\nCa 0.000 0.500 0.500\nCa 0.500 0.000 0.500\nCa 0.500 0.500 0.000\nSb 0.000 0.000 0.000\nAs 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag2Se.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.15), 70 cm-1(0.36), 161 cm-1(1.0), 191 cm-1(0.97).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22648", "output": "7.03 7.43 4.98\n90 90 90\nAg 0.492 0.964 0.250\nAg 0.008 0.036 0.750\nAg 0.840 0.185 0.250\nAg 0.992 0.536 0.750\nAg 0.340 0.315 0.750\nAg 0.660 0.815 0.750\nAg 0.160 0.685 0.250\nAg 0.508 0.464 0.250\nSe 0.746 0.282 0.750\nSe 0.254 0.782 0.750\nSe 0.246 0.218 0.250\nSe 0.754 0.718 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: As.\nThe space group number is: 64.\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-11997", "output": "3.73 4.61 5.91\n90 108 90\nAs 0.891 0.934 0.782\nAs 0.109 0.066 0.218\nAs 0.609 0.434 0.218\nAs 0.391 0.566 0.782"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PdS2Cl6.\nThe space group number is: 2.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.51), 171 cm-1(0.23), 221 cm-1(0.17), 271 cm-1(0.21), 352 cm-1(0.17), 412 cm-1(1.0), 452 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3972", "output": "4.40 6.63 8.19\n104 98 94\nPd 0.000 0.000 0.000\nS 0.317 0.246 0.219\nS 0.683 0.754 0.781\nCl 0.736 0.805 0.550\nCl 0.314 0.140 0.838\nCl 0.686 0.860 0.162\nCl 0.084 0.504 0.220\nCl 0.916 0.496 0.780\nCl 0.264 0.195 0.450"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaH2O2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51035", "output": "3.59 3.59 4.82\n90 89 120\nCa 0.086 0.011 0.975\nH 0.418 0.677 0.532\nH 0.752 0.346 0.417\nO 0.419 0.677 0.734\nO 0.753 0.345 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrCa3O4.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 402 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37301", "output": "4.92 4.92 4.92\n90 90 90\nSr 0.500 0.500 0.500\nCa 0.500 0.000 0.000\nCa 0.000 0.500 0.000\nCa 0.000 0.000 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\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: NiO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-237", "output": "2.82 4.89 5.02\n99 73 89\nNi 0.000 0.000 0.000\nNi 0.500 0.500 -0.000\nO 0.099 0.300 0.801\nO 0.599 0.800 0.801\nO 0.901 0.700 0.199\nO 0.401 0.200 0.199"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcInTe2.\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-40226", "output": "5.73 5.73 5.73\n60 60 60\nAc 0.250 0.250 0.250\nIn 0.750 0.750 0.750\nTe 0.000 0.000 0.000\nTe 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-11598", "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: LiHSeO3.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.06), 281 cm-1(0.14), 432 cm-1(0.31), 462 cm-1(0.78), 503 cm-1(0.4), 563 cm-1(0.48), 744 cm-1(1.0), 834 cm-1(0.36), 894 cm-1(0.26), 1327 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55696", "output": "4.95 5.30 11.18\n90 90 90\nLi 0.491 0.940 0.669\nLi 0.991 0.560 0.331\nLi 0.509 0.440 0.831\nLi 0.009 0.060 0.169\nH 0.486 0.934 0.080\nH 0.986 0.566 0.920\nH 0.514 0.434 0.420\nH 0.014 0.066 0.580\nSe 0.607 0.008 0.398\nSe 0.107 0.492 0.602\nSe 0.393 0.508 0.102\nSe 0.893 0.992 0.898\nO 0.846 0.899 0.304\nO 0.261 0.446 0.964\nO 0.346 0.601 0.696\nO 0.654 0.101 0.804\nO 0.154 0.399 0.196\nO 0.183 0.152 0.614\nO 0.683 0.348 0.386\nO 0.817 0.652 0.886\nO 0.317 0.848 0.114\nO 0.739 0.946 0.536\nO 0.239 0.554 0.464\nO 0.761 0.054 0.036"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TmTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.2), 121 cm-1(1.0), 161 cm-1(0.31).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79634", "output": "4.11 4.11 8.09\n75 75 60\nTm 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.266 0.266 0.202\nSe 0.734 0.734 0.798"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgPSe3.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.2), 101 cm-1(0.12), 171 cm-1(0.2), 271 cm-1(0.12), 392 cm-1(1.0), 422 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12161", "output": "6.62 6.67 13.83\n85 81 60\nHg 0.768 0.814 0.065\nHg 0.232 0.186 0.935\nHg 0.582 0.186 0.565\nHg 0.418 0.814 0.435\nP 0.530 0.533 0.916\nP 0.063 0.467 0.416\nP 0.470 0.467 0.084\nP 0.937 0.533 0.584\nSe 0.172 0.393 0.113\nSe 0.565 0.607 0.613\nSe 0.828 0.607 0.887\nSe 0.036 0.164 0.376\nSe 0.964 0.836 0.624\nSe 0.200 0.836 0.876\nSe 0.388 0.782 0.160\nSe 0.831 0.782 0.340\nSe 0.612 0.218 0.840\nSe 0.169 0.218 0.660\nSe 0.435 0.393 0.387\nSe 0.800 0.164 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaIF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.3), 191 cm-1(1.0), 241 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3543", "output": "4.69 4.69 7.94\n90 90 90\nBa 0.000 0.500 0.827\nBa 0.500 0.000 0.173\nI 0.500 0.000 0.651\nI 0.000 0.500 0.349\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: Ag2HgI4.\nThe space group number is: 111.\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-22659", "output": "6.40 6.40 6.39\n90 90 90\nAg 0.000 0.500 0.500\nAg 0.500 0.000 0.500\nHg 0.000 0.000 0.000\nI 0.730 0.730 0.234\nI 0.270 0.730 0.766\nI 0.270 0.270 0.234\nI 0.730 0.270 0.766"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlCuCl4.\nThe space group number is: 112.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.09), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24653", "output": "5.31 5.31 10.19\n90 90 90\nAl 0.500 0.000 0.250\nAl 0.000 0.500 0.750\nCu 0.000 0.000 0.000\nCu 0.000 0.000 0.500\nCl 0.755 0.269 0.870\nCl 0.245 0.731 0.870\nCl 0.731 0.245 0.370\nCl 0.245 0.269 0.630\nCl 0.755 0.731 0.630\nCl 0.269 0.245 0.130\nCl 0.731 0.755 0.130\nCl 0.269 0.755 0.370"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdBr2.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 161 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3906", "output": "4.02 4.02 12.55\n90 90 120\nCd 0.667 0.333 0.125\nCd 0.333 0.667 0.625\nBr 0.000 0.000 0.251\nBr 0.000 0.000 0.751\nBr 0.333 0.667 -0.001\nBr 0.667 0.333 0.499"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KYO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 362 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1600", "output": "6.51 6.51 6.51\n30 30 30\nK 0.000 0.000 0.000\nY 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: H5CNO2.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.23), 281 cm-1(0.2), 754 cm-1(0.08), 1347 cm-1(0.32), 1437 cm-1(0.34), 1497 cm-1(0.28), 1568 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32451", "output": "3.68 4.68 9.08\n90 89 90\nH 0.826 0.964 0.587\nH 0.489 0.439 0.271\nH 0.158 0.262 0.020\nH 0.851 0.107 0.901\nH 0.489 0.561 0.771\nH 0.173 0.901 0.990\nH 0.173 0.099 0.490\nH 0.851 0.893 0.401\nH 0.158 0.738 0.520\nH 0.826 0.036 0.087\nC 0.496 0.620 0.191\nC 0.496 0.380 0.691\nN 0.002 0.079 0.998\nN 0.002 0.921 0.498\nO 0.404 0.570 0.060\nO 0.597 0.862 0.240\nO 0.597 0.138 0.740\nO 0.404 0.430 0.560"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlB3N4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 704 cm-1(1.0), 945 cm-1(0.55), 985 cm-1(0.32).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35107", "output": "3.84 3.84 3.84\n90 90 90\nAl 0.000 0.000 0.000\nB 0.500 0.500 0.000\nB 0.500 0.000 0.500\nB 0.000 0.500 0.500\nN 0.732 0.732 0.268\nN 0.732 0.268 0.732\nN 0.268 0.732 0.732\nN 0.268 0.268 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNiSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8044", "output": "4.50 4.50 4.50\n60 60 60\nTb 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nSb 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SiO3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 312 cm-1(0.29), 362 cm-1(0.54), 392 cm-1(0.36), 452 cm-1(0.55), 513 cm-1(0.69), 573 cm-1(0.19), 693 cm-1(0.27), 794 cm-1(0.62), 874 cm-1(0.76), 935 cm-1(0.2), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21530", "output": "4.71 5.38 5.41\n119 90 90\nLi 0.007 0.831 0.349\nLi 0.507 0.169 0.651\nLi 0.507 0.518 0.349\nLi 0.007 0.482 0.651\nSi 0.501 0.827 0.000\nSi 0.001 0.173 -0.000\nO 0.856 0.883 0.000\nO 0.417 0.542 0.707\nO 0.417 0.835 0.293\nO 0.356 0.117 -0.000\nO 0.917 0.165 0.707\nO 0.917 0.458 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnGeO3.\nThe space group number is: 161.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.17), 241 cm-1(1.0), 392 cm-1(0.82), 462 cm-1(0.6), 553 cm-1(0.3), 643 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35194", "output": "5.09 5.09 5.30\n61 61 60\nZn 0.723 0.723 0.830\nZn 0.223 0.223 0.330\nGe 0.499 0.499 0.504\nGe 0.999 0.999 0.004\nO 0.273 0.633 0.220\nO 0.874 0.273 0.220\nO 0.633 0.874 0.220\nO 0.133 0.773 0.720\nO 0.374 0.133 0.720\nO 0.773 0.374 0.720"}, {"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-62940", "output": "2.51 2.51 6.58\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nN 0.333 0.667 0.750\nN 0.667 0.333 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2VP2HO8.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.13), 302 cm-1(0.32), 422 cm-1(0.23), 523 cm-1(0.21), 583 cm-1(0.1), 915 cm-1(0.71), 965 cm-1(0.79), 1296 cm-1(0.12), 1869 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42243", "output": "4.84 8.02 7.53\n90 104 90\nLi 0.371 0.634 0.909\nLi 0.629 0.134 0.091\nLi 0.860 0.865 0.410\nLi 0.140 0.365 0.590\nV 0.749 0.500 0.253\nV 0.251 -0.000 0.747\nP 0.884 0.845 0.012\nP 0.116 0.345 0.988\nP 0.383 0.652 0.518\nP 0.617 0.152 0.482\nH 0.775 0.490 0.760\nH 0.225 0.990 0.240\nO 0.889 0.322 0.098\nO 0.111 0.822 0.902\nO 0.987 0.437 0.801\nO 0.864 0.042 0.592\nO 0.737 0.322 0.442\nO 0.013 0.937 0.199\nO 0.607 0.675 0.403\nO 0.263 0.822 0.558\nO 0.767 0.678 0.061\nO 0.640 0.958 0.910\nO 0.506 0.560 0.700\nO 0.393 0.175 0.597\nO 0.233 0.178 0.939\nO 0.360 0.458 0.090\nO 0.494 0.060 0.300\nO 0.136 0.542 0.408"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErTlSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.2), 121 cm-1(1.0), 161 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79806", "output": "8.09 8.09 8.09\n29 29 29\nEr 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nSe 0.734 0.734 0.734\nSe 0.266 0.266 0.266"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Bi2O3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.73), 151 cm-1(0.63), 181 cm-1(0.63), 221 cm-1(0.58), 352 cm-1(0.67), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52600", "output": "3.77 3.98 7.22\n74 104 117\nBi 0.007 -0.019 -0.013\nBi 0.562 0.563 0.506\nO 0.680 0.464 0.844\nO 0.897 0.203 0.533\nO 0.460 0.710 0.157"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H12OsN5Cl3O.\nThe space group number is: 107.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.32), 161 cm-1(0.15), 251 cm-1(0.13), 291 cm-1(0.08), 322 cm-1(0.1), 905 cm-1(0.26), 1317 cm-1(0.17), 1347 cm-1(0.08), 1548 cm-1(0.12), 1648 cm-1(0.44), 1809 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55735", "output": "6.72 6.72 6.72\n102 113 113\nH 0.465 0.133 0.133\nH 0.160 0.394 0.911\nH 0.840 0.751 0.234\nH 0.517 0.911 0.751\nH 0.160 0.911 0.394\nH 0.840 0.234 0.751\nH 0.483 0.234 0.394\nH 0.517 0.751 0.911\nH 0.535 0.667 0.667\nH -0.000 0.667 0.133\nH 0.000 0.133 0.667\nH 0.483 0.394 0.234\nOs -0.000 0.030 0.030\nN 0.000 0.238 0.238\nN 0.592 0.813 0.813\nN -0.000 0.813 0.221\nN 0.000 0.221 0.813\nN 0.408 0.221 0.221\nCl -0.000 0.751 0.751\nCl 0.500 0.751 0.251\nCl 0.500 0.251 0.751\nO 0.000 0.379 0.379"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgTiSiO5.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.15), 131 cm-1(0.22), 211 cm-1(0.45), 261 cm-1(0.35), 291 cm-1(0.53), 322 cm-1(0.85), 352 cm-1(0.33), 392 cm-1(0.64), 452 cm-1(0.87), 543 cm-1(0.27), 593 cm-1(0.38), 794 cm-1(1.0), 824 cm-1(0.68), 864 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9481", "output": "5.43 5.13 7.03\n101 104 108\nMg 0.276 0.153 0.708\nMg 0.692 0.852 0.216\nTi 0.995 0.513 0.502\nTi 0.005 0.492 0.006\nSi 0.676 0.808 0.773\nSi 0.333 0.194 0.256\nO 0.634 0.520 0.854\nO 0.879 0.808 0.633\nO 0.359 0.474 0.170\nO 0.147 0.204 0.411\nO 0.630 0.192 0.387\nO 0.218 0.899 0.059\nO 0.382 0.811 0.636\nO 0.792 0.080 0.988\nO 0.928 0.614 0.265\nO 0.054 0.390 0.759"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaCl.\nThe space group number is: 221.\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-8555", "output": "3.46 3.46 3.46\n90 90 90\nNa 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: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 362 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28732", "output": "3.26 3.26 34.32\n89 90 120\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.282\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nSe 0.333 0.667 0.331\nSe 0.333 0.667 0.706\nSe 0.333 0.667 0.232\nSe 0.333 0.667 0.607\nS 0.667 0.333 0.050\nS 0.667 0.333 0.424\nS 0.667 0.333 0.140\nS 0.667 0.333 0.515"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaErSe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.28), 141 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1606", "output": "7.30 7.30 7.30\n32 32 32\nNa 0.500 0.500 0.500\nEr 0.000 0.000 0.000\nSe 0.257 0.257 0.257\nSe 0.743 0.743 0.743"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SnTeO6.\nThe space group number is: 34.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.81), 302 cm-1(0.3), 382 cm-1(0.17), 422 cm-1(0.52), 472 cm-1(0.32), 543 cm-1(0.84), 583 cm-1(1.0), 633 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-27539", "output": "4.92 5.26 8.66\n90 90 90\nLi 0.000 0.000 0.307\nLi 0.500 0.500 0.807\nLi 0.500 0.000 0.188\nLi 0.000 0.500 0.688\nSn 0.500 0.000 0.596\nSn 0.000 0.500 0.096\nTe 0.000 0.000 0.905\nTe 0.500 0.500 0.405\nO 0.211 0.688 0.912\nO 0.289 0.188 0.412\nO 0.266 0.665 0.252\nO 0.789 0.312 0.912\nO 0.234 0.165 0.752\nO 0.710 0.339 0.573\nO 0.734 0.335 0.252\nO 0.290 0.661 0.573\nO 0.711 0.812 0.412\nO 0.790 0.839 0.073\nO 0.766 0.835 0.752\nO 0.210 0.161 0.073"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeW2S3.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 332 cm-1(0.2), 402 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28830", "output": "3.28 3.28 26.02\n90 89 119\nTe 0.334 0.667 0.825\nTe 0.334 0.667 0.676\nW 0.334 0.668 0.013\nW 0.333 0.666 0.489\nW 0.666 0.332 0.251\nW 0.667 0.334 0.751\nS 0.333 0.666 0.310\nS 0.667 0.334 -0.047\nS 0.666 0.333 0.430\nS 0.667 0.334 0.072\nS 0.666 0.333 0.548\nS 0.333 0.666 0.191"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: F.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 121 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33718", "output": "3.06 3.06 6.42\n90 90 113\nF 0.101 0.101 0.098\nF 0.399 0.399 0.598\nF 0.601 0.601 0.402\nF 0.899 0.899 0.902"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ti2AlCr.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(1.0), 221 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37062", "output": "4.38 4.38 4.38\n60 60 60\nTi 0.000 0.000 0.000\nTi 0.750 0.750 0.750\nAl 0.250 0.250 0.250\nCr 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GeSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.14), 241 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7634", "output": "5.76 5.76 6.43\n116 116 90\nGe 0.000 0.000 0.000\nGe 0.250 0.750 0.500\nSe 0.380 0.375 0.250\nSe 0.125 0.620 0.750\nSe 0.625 0.130 0.750\nSe 0.870 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2.\nThe space group number is: 51.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 161 cm-1(0.73), 342 cm-1(0.9), 442 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54957", "output": "3.62 6.25 6.05\n90 90 90\nMg 0.000 0.000 0.000\nMg 0.000 0.500 0.000\nCl 0.000 0.250 0.705\nCl 0.500 0.250 0.182\nCl 0.000 0.750 0.295\nCl 0.500 0.750 0.818"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiBiF5.\nThe space group number is: 82.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.19), 151 cm-1(0.16), 372 cm-1(0.68), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52496", "output": "4.42 5.33 5.33\n80 65 65\nLi 0.250 0.500 0.500\nBi 1.000 -0.000 -0.000\nF 0.500 0.000 -0.000\nF 0.916 0.803 0.397\nF 0.281 0.603 0.803\nF 0.687 0.397 0.197\nF 0.116 0.197 0.603"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW2Se4S2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.43), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28500", "output": "3.28 3.28 19.59\n94 90 119\nMo 0.223 0.447 0.018\nW 0.443 0.885 0.676\nW 0.667 0.334 0.347\nSe 0.528 0.055 0.931\nSe 0.747 0.494 0.589\nSe 0.586 0.172 0.104\nSe 0.805 0.611 0.764\nS 0.360 0.721 0.426\nS 0.307 0.614 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLuS2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 241 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36117", "output": "3.94 3.94 7.62\n75 75 60\nK 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nS 0.767 0.767 0.700\nS 0.233 0.233 0.300"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCrO4.\nThe space group number is: 109.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.11), 191 cm-1(0.32), 241 cm-1(0.21), 302 cm-1(0.57), 322 cm-1(0.55), 402 cm-1(0.83), 523 cm-1(1.0), 613 cm-1(0.35).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-47283", "output": "5.57 5.57 5.57\n72 107 65\nTa 0.261 0.239 0.500\nTa 0.011 0.989 0.000\nCr 0.751 0.749 0.500\nCr 0.501 0.499 0.000\nO 0.553 0.251 0.804\nO 0.045 0.754 0.800\nO -0.001 0.306 0.696\nO 0.496 0.804 0.700\nO -0.001 0.697 0.304\nO 0.496 0.205 0.300\nO 0.944 0.251 0.196\nO 0.446 0.754 0.200"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaI3O9.\nThe space group number is: 173.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.23), 251 cm-1(0.24), 291 cm-1(0.28), 392 cm-1(0.19), 452 cm-1(0.3), 633 cm-1(1.0), 683 cm-1(0.36), 754 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57102", "output": "9.14 9.14 5.24\n90 90 120\nGa 0.667 0.333 0.608\nGa 0.333 0.667 0.108\nI 0.686 0.023 0.238\nI 0.314 0.977 0.738\nI 0.023 0.337 0.738\nI 0.337 0.314 0.238\nI 0.663 0.686 0.738\nI 0.977 0.663 0.238\nO 0.807 0.282 0.841\nO 0.448 0.572 0.894\nO 0.525 0.807 0.341\nO 0.282 0.475 0.341\nO 0.124 0.552 0.894\nO 0.428 0.876 0.894\nO 0.946 0.779 0.492\nO 0.475 0.193 0.841\nO 0.221 0.167 0.492\nO 0.718 0.525 0.841\nO 0.054 0.221 0.992\nO 0.167 0.946 0.992\nO 0.779 0.833 0.992\nO 0.876 0.448 0.394\nO 0.572 0.124 0.394\nO 0.833 0.054 0.492\nO 0.552 0.428 0.394\nO 0.193 0.718 0.341"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li8FeO5F.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.39), 271 cm-1(0.25), 302 cm-1(0.34), 342 cm-1(0.3), 402 cm-1(0.53), 492 cm-1(0.46), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-44329", "output": "5.31 5.37 5.83\n91 114 116\nLi 0.248 0.471 0.356\nLi 0.124 0.231 0.660\nLi 0.402 0.893 0.635\nLi 0.732 0.354 0.022\nLi 0.298 0.680 0.973\nLi 0.577 0.096 0.346\nLi 0.903 0.796 0.367\nLi 0.758 0.517 0.646\nFe 0.925 0.945 0.964\nO 0.507 0.598 0.763\nO 0.872 0.105 0.245\nO 0.165 0.764 0.236\nO 0.823 0.221 0.757\nO 0.125 0.896 0.755\nF 0.543 0.434 0.276"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeIO6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.59), 492 cm-1(1.0), 653 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26365", "output": "5.11 5.11 6.36\n90 90 60\nRb 1.000 0.000 -0.000\nGe 0.333 0.333 0.500\nI 0.667 0.667 0.500\nO 0.998 0.618 0.329\nO 0.618 0.998 0.671\nO 0.384 0.618 0.671\nO 0.998 0.384 0.671\nO 0.618 0.384 0.329\nO 0.384 0.998 0.329"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiBO3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.08), 181 cm-1(0.11), 422 cm-1(0.16), 462 cm-1(0.18), 523 cm-1(0.26), 603 cm-1(0.12), 754 cm-1(0.09), 1116 cm-1(1.0), 1216 cm-1(0.46), 1236 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25577", "output": "5.32 5.32 7.34\n79 79 69\nK 0.840 0.508 0.323\nK 0.164 0.836 0.500\nK 1.000 0.000 -0.000\nK 0.492 0.160 0.677\nLi 0.269 0.460 0.967\nLi 0.540 0.731 0.033\nB 0.490 0.213 0.217\nB 0.787 0.510 0.783\nO 0.370 0.496 0.213\nO 0.504 0.630 0.787\nO 0.677 0.060 0.335\nO 0.905 0.578 0.915\nO 0.422 0.095 0.085\nO 0.940 0.323 0.665"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO2.\nThe space group number is: 166.\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-30586", "output": "4.80 4.80 4.80\n36 36 36\nTi 0.000 0.000 0.000\nO 0.262 0.262 0.262\nO 0.738 0.738 0.738"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiInSn.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.23), 191 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56093", "output": "4.79 4.79 4.79\n60 60 60\nLi 0.500 0.500 0.500\nIn 0.250 0.250 0.250\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrAl2Cl8.\nThe space group number is: 13.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.15), 462 cm-1(1.0), 482 cm-1(0.96).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51060", "output": "6.66 6.98 12.92\n90 91 90\nSr 0.500 0.171 0.750\nSr 0.500 0.829 0.250\nAl 0.683 0.257 0.413\nAl 0.683 0.743 0.913\nAl 0.317 0.743 0.587\nAl 0.317 0.257 0.087\nCl 0.146 0.008 0.133\nCl 0.736 0.671 0.075\nCl 0.854 0.992 0.867\nCl 0.625 0.829 0.617\nCl 0.231 0.506 0.173\nCl 0.375 0.171 0.383\nCl 0.769 0.494 0.827\nCl 0.231 0.494 0.673\nCl 0.264 0.329 0.925\nCl 0.146 0.992 0.633\nCl 0.625 0.171 0.117\nCl 0.375 0.829 0.883\nCl 0.736 0.329 0.575\nCl 0.769 0.506 0.327\nCl 0.264 0.671 0.425\nCl 0.854 0.008 0.367"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrHgO2.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 261 cm-1(0.59), 593 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12942", "output": "3.85 3.85 19.25\n90 90 119\nSr 0.329 -0.000 0.167\nSr -0.000 0.329 0.833\nSr 0.671 0.671 0.500\nHg 0.664 0.664 0.000\nHg 0.000 0.336 0.333\nHg 0.336 0.000 0.667\nO 0.667 0.662 0.896\nO 0.338 0.005 0.563\nO 0.995 0.333 0.230\nO 0.005 0.338 0.437\nO 0.662 0.667 0.104\nO 0.333 0.995 0.770"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2H4Pd.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 141 cm-1(0.11), 784 cm-1(0.09), 1548 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51744", "output": "4.97 4.97 4.97\n115 115 97\nNa 0.750 0.250 0.500\nNa 0.250 0.750 0.500\nH 0.222 0.222 0.444\nH 0.778 0.778 0.556\nH 0.222 0.778 -0.000\nH 0.778 0.222 0.000\nPd 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AgSn.\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-56771", "output": "4.64 4.64 4.64\n59 60 60\nLi 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nAg 0.750 0.750 0.750\nSn 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrSi6N8.\nThe space group number is: 44.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.07), 322 cm-1(0.07), 442 cm-1(0.13), 573 cm-1(0.21), 693 cm-1(0.08), 804 cm-1(1.0), 834 cm-1(0.96), 905 cm-1(0.31), 1035 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56757", "output": "4.85 6.59 6.59\n73 68 68\nSr 0.343 0.500 0.500\nSi 0.012 0.043 0.636\nSi 0.692 0.364 0.957\nSi 0.012 0.636 0.043\nSi 0.692 0.957 0.364\nSi 0.487 0.873 0.873\nSi 0.233 0.127 0.127\nN 0.784 0.292 0.708\nN 0.403 0.985 0.621\nN 0.889 0.817 0.817\nN 0.009 0.015 0.379\nN 0.784 0.708 0.292\nN 0.403 0.621 0.985\nN 0.009 0.379 0.015\nN 0.522 0.183 0.183"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbCl.\nThe space group number is: 225.\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-1999", "output": "4.64 4.64 4.64\n60 60 60\nRb 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: KNbO3.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 251 cm-1(0.87), 492 cm-1(0.65), 513 cm-1(0.9), 563 cm-1(0.82).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8083", "output": "4.03 4.09 4.09\n90 90 90\nK 0.500 0.513 0.487\nNb 0.000 0.001 -0.001\nO 0.000 0.532 0.971\nO 0.000 0.029 0.468\nO 0.500 0.033 0.967"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BN.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 1759 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-78446", "output": "3.51 3.51 3.51\n98 98 136\nB 0.595 0.595 0.000\nN 0.095 0.095 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnCu2GeS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.13), 241 cm-1(0.75), 281 cm-1(0.59), 332 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8371", "output": "5.34 5.34 6.56\n113 113 90\nZn 0.000 0.000 0.000\nCu 0.750 0.250 0.500\nCu 0.250 0.750 0.500\nGe 0.500 0.500 0.000\nS 0.871 0.871 0.255\nS 0.616 0.129 0.745\nS 0.384 0.384 0.255\nS 0.129 0.616 0.745"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgIn2Te4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 171 cm-1(0.81), 211 cm-1(0.33), 251 cm-1(0.56).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31158", "output": "6.30 6.30 7.73\n114 114 89\nMg 1.000 1.000 0.000\nIn 0.250 0.750 0.500\nIn 0.750 0.250 0.500\nTe 0.163 0.615 0.778\nTe 0.385 0.385 0.222\nTe 0.615 0.163 0.778\nTe 0.837 0.837 0.222"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4N2O3.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.08), 322 cm-1(0.3), 372 cm-1(0.39), 492 cm-1(0.14), 603 cm-1(0.37), 1035 cm-1(1.0), 1417 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54719", "output": "4.51 4.22 4.22\n86 93 93\nH -0.000 0.239 0.761\nH -0.000 0.705 0.295\nH 0.379 0.338 0.082\nH 0.621 0.918 0.662\nN 0.000 0.054 0.946\nN 0.500 0.590 0.410\nO -0.000 0.533 0.467\nO 0.464 0.560 0.098\nO 0.536 0.902 0.440"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgF2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.6), 392 cm-1(0.82), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20134", "output": "4.65 4.65 3.07\n90 90 90\nMg 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nF 0.697 0.697 0.000\nF 0.197 0.803 0.500\nF 0.303 0.303 0.000\nF 0.803 0.197 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaLiP.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 131 cm-1(0.81), 291 cm-1(0.13), 352 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3231", "output": "4.51 4.51 8.73\n90 90 120\nBa 0.000 0.000 0.000\nBa 0.000 0.000 0.500\nLi 0.333 0.667 0.750\nLi 0.667 0.333 0.250\nP 0.333 0.667 0.250\nP 0.667 0.333 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfS2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(1.0), 302 cm-1(0.06).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-210", "output": "3.64 3.64 5.88\n90 90 120\nHf 0.000 0.000 0.000\nS 0.667 0.333 0.246\nS 0.333 0.667 0.754"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgF3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.46), 291 cm-1(0.58), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-20882", "output": "4.00 4.00 4.00\n90 90 90\nK 0.500 0.500 0.500\nMg 0.000 0.000 0.000\nF 0.000 0.500 0.000\nF 0.000 0.000 0.500\nF 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ho2C.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(1.0), 382 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12068", "output": "6.38 6.38 6.38\n32 32 32\nHo 0.741 0.741 0.741\nHo 0.259 0.259 0.259\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgS.\nThe space group number is: 225.\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-1300", "output": "3.68 3.68 3.68\n59 59 59\nMg 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: CaB4O7.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.14), 171 cm-1(0.2), 643 cm-1(0.17), 744 cm-1(0.81), 784 cm-1(0.57), 884 cm-1(0.56), 935 cm-1(0.29), 965 cm-1(0.58), 1005 cm-1(1.0), 1045 cm-1(0.35), 1126 cm-1(0.17), 1176 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58268", "output": "4.21 4.39 10.64\n90 90 90\nCa 0.599 0.804 0.500\nCa 0.099 0.196 0.000\nB 0.614 0.178 0.749\nB 0.114 0.822 0.751\nB 0.592 0.673 0.880\nB 0.092 0.327 0.620\nB 0.092 0.327 0.380\nB 0.592 0.673 0.120\nB 0.114 0.822 0.249\nB 0.614 0.178 0.251\nO 0.755 0.863 0.225\nO 0.255 0.137 0.275\nO 0.255 0.137 0.725\nO 0.755 0.863 0.775\nO 0.201 0.216 0.500\nO 0.701 0.784 0.000\nO 0.669 0.352 0.862\nO 0.751 0.278 0.634\nO 0.751 0.278 0.366\nO 0.169 0.648 0.638\nO 0.251 0.722 0.134\nO 0.169 0.648 0.362\nO 0.251 0.722 0.866\nO 0.669 0.352 0.138"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaHoO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.08), 221 cm-1(0.35), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50051", "output": "6.04 6.04 6.04\n135 135 65\nNa 0.000 0.000 0.000\nNa 0.750 0.250 0.500\nHo 0.500 0.500 0.000\nHo 0.250 0.750 0.500\nO 0.474 0.974 0.500\nO 0.276 0.276 0.000\nO 0.724 0.724 0.000\nO 0.026 0.526 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbGeI3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.32), 70 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54983", "output": "5.90 5.90 5.90\n90 90 90\nRb 0.500 0.500 0.500\nGe 0.000 0.000 0.000\nI 0.500 0.000 0.000\nI 0.000 0.000 0.500\nI 0.000 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Co3TeO8.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.09), 251 cm-1(0.25), 332 cm-1(0.19), 482 cm-1(0.41), 513 cm-1(1.0), 573 cm-1(0.63).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40693", "output": "5.66 5.66 9.08\n89 90 120\nCo 0.170 0.830 0.216\nCo 0.170 0.340 0.216\nCo 0.661 0.830 0.216\nCo 0.339 0.170 0.716\nCo 0.830 0.661 0.716\nCo 0.830 0.170 0.716\nTe 0.333 0.667 0.495\nTe 0.667 0.333 0.995\nO 0.842 0.684 0.097\nO 0.667 0.333 0.611\nO 0.515 0.029 0.835\nO 0.515 0.485 0.835\nO 0.684 0.842 0.597\nO 0.316 0.158 0.097\nO 0.485 0.515 0.335\nO 1.000 1.000 0.309\nO 0.158 0.316 0.597\nO 0.000 1.000 0.809\nO 0.971 0.485 0.835\nO 0.333 0.667 0.111\nO 0.029 0.515 0.335\nO 0.158 0.842 0.597\nO 0.485 0.971 0.335\nO 0.842 0.158 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiO.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(1.0), 513 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50085", "output": "2.82 2.82 2.83\n90 90 119\nTi 0.666 0.331 0.990\nO 0.999 0.998 0.490"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbTeAu.\nThe space group number is: 51.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 80 cm-1(0.74), 161 cm-1(0.83), 191 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2898", "output": "5.06 5.98 7.20\n90 90 90\nRb 0.500 0.250 0.711\nRb 0.500 0.750 0.289\nTe 0.000 0.250 0.304\nTe 0.000 0.750 0.696\nAu 0.000 0.500 0.000\nAu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H3ClO.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.1), 261 cm-1(1.0), 653 cm-1(0.33), 1005 cm-1(0.95).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31146", "output": "3.93 3.93 3.93\n76 76 76\nH 0.353 0.701 0.701\nH 0.701 0.353 0.701\nH 0.701 0.701 0.353\nCl -0.005 -0.005 -0.005\nO 0.546 0.546 0.546"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: I.\nThe space group number is: 64.\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-895", "output": "4.35 4.35 9.73\n90 90 116\nI 0.168 0.168 0.122\nI 0.332 0.332 0.622\nI 0.668 0.668 0.378\nI 0.832 0.832 0.878"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeWS.\nThe space group number is: 156.\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-28405", "output": "3.37 3.37 23.67\n90 90 119\nTe 0.333 0.667 0.531\nTe 0.333 0.667 0.371\nW 0.333 0.667 0.151\nW 0.667 0.333 0.451\nS 0.667 0.333 0.087\nS 0.667 0.333 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSbO4.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.45), 402 cm-1(0.28), 472 cm-1(1.0), 633 cm-1(0.89).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53148", "output": "3.05 4.54 4.54\n91 90 90\nAl 0.500 0.500 0.500\nSb 0.000 0.000 0.000\nO 0.000 0.688 0.688\nO 0.500 0.203 0.797\nO 0.500 0.797 0.203\nO 0.000 0.312 0.312"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2SnBr6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.37), 111 cm-1(0.19), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22649", "output": "7.53 7.53 7.53\n60 60 60\nRb 0.250 0.250 0.250\nRb 0.750 0.750 0.750\nSn 0.000 0.000 0.000\nBr 0.752 0.248 0.248\nBr 0.248 0.752 0.752\nBr 0.248 0.248 0.752\nBr 0.752 0.248 0.752\nBr 0.752 0.752 0.248\nBr 0.248 0.752 0.248"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrTlTe2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.22), 101 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-37117", "output": "4.58 4.58 8.53\n74 74 60\nPr 0.000 0.000 0.000\nTl 0.500 0.500 0.500\nTe 0.741 0.741 0.776\nTe 0.259 0.259 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgSe2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.14), 322 cm-1(1.0), 352 cm-1(0.77).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3285", "output": "6.01 6.01 6.97\n115 115 90\nAl 0.500 0.500 -0.000\nAl 0.750 0.250 0.500\nAg 0.250 0.750 0.500\nAg 0.000 0.000 0.000\nSe 0.840 0.875 0.250\nSe 0.625 0.160 0.750\nSe 0.410 0.375 0.250\nSe 0.125 0.590 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiB.\nThe space group number is: 227.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35986", "output": "3.41 3.41 3.41\n60 60 60\nLi 0.625 0.125 0.125\nLi 0.375 0.875 0.875\nB 0.875 0.375 0.375\nB 0.125 0.625 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InCl3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 271 cm-1(0.39).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33805", "output": "8.90 8.90 3.45\n89 90 120\nIn 0.667 0.333 0.250\nIn 0.333 0.667 0.750\nCl 0.791 0.209 0.750\nCl 0.417 0.209 0.750\nCl 0.791 0.583 0.750\nCl 0.209 0.791 0.250\nCl 0.583 0.791 0.250\nCl 0.209 0.417 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgNO2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.08), 241 cm-1(0.17), 1146 cm-1(0.88), 1357 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32367", "output": "4.33 6.23 10.83\n90 90 109\nHg 0.845 0.854 0.916\nHg 0.155 0.646 0.416\nHg 0.155 0.146 0.084\nHg 0.845 0.354 0.584\nN 0.313 0.504 0.788\nN 0.687 -0.004 0.288\nN 0.687 0.496 0.212\nN 0.313 0.004 0.712\nO 0.607 0.613 0.755\nO 0.393 0.887 0.255\nO 0.393 0.387 0.245\nO 0.607 0.113 0.745\nO 0.234 0.547 0.893\nO 0.766 0.953 0.393\nO 0.766 0.453 0.107\nO 0.234 0.047 0.607"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTeF.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.79), 181 cm-1(1.0), 261 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7750", "output": "4.22 4.22 7.57\n90 90 90\nNd 0.500 0.000 0.803\nNd 0.000 0.500 0.197\nTe 0.000 0.500 0.643\nTe 0.500 0.000 0.357\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: LiZn2Cu.\nThe space group number is: 71.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.13), 191 cm-1(0.3), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-81285", "output": "10.11 9.48 9.48\n58 57 57\nLi 0.000 0.000 0.000\nZn 0.741 -0.000 0.000\nZn 0.259 0.000 -0.000\nCu 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiClO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.56), 291 cm-1(1.0), 462 cm-1(0.11).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3534", "output": "3.93 3.93 7.40\n90 90 90\nBi 0.000 0.500 0.828\nBi 0.500 0.000 0.172\nCl 0.500 0.000 0.647\nCl 0.000 0.500 0.353\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: MgBe2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.38), 271 cm-1(0.62), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35664", "output": "3.65 3.65 6.23\n90 90 119\nMg 0.000 0.000 0.000\nBe 0.667 0.333 0.374\nBe 0.333 0.667 0.626\nP 0.667 0.333 0.733\nP 0.333 0.667 0.267"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li4NbTe3O12.\nThe space group number is: 3.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.46), 151 cm-1(1.0), 211 cm-1(0.65), 302 cm-1(0.78), 332 cm-1(0.41), 372 cm-1(0.29), 402 cm-1(0.24), 432 cm-1(0.36), 472 cm-1(0.18), 533 cm-1(0.57), 593 cm-1(0.29), 623 cm-1(0.17), 724 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50497", "output": "4.97 9.00 5.31\n90 91 90\nLi 0.000 0.317 0.000\nLi 0.500 0.157 -0.000\nLi -0.000 0.692 0.500\nLi 0.500 0.814 0.500\nNb 0.000 0.898 0.000\nTe 0.500 0.594 -0.000\nTe -0.000 0.086 0.500\nTe 0.500 0.400 0.500\nO 0.781 0.058 0.822\nO 0.293 0.580 0.678\nO 0.201 0.901 0.679\nO 0.224 0.234 0.689\nO 0.776 0.234 0.311\nO 0.282 0.437 0.152\nO 0.707 0.580 0.322\nO 0.219 0.058 0.178\nO 0.718 0.437 0.848\nO 0.265 0.741 0.150\nO 0.799 0.901 0.321\nO 0.735 0.741 0.850"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.29), 422 cm-1(0.58), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50028", "output": "5.91 5.91 5.91\n139 139 57\nSn 0.000 0.000 0.000\nSn 0.750 0.250 0.500\nO 0.547 0.047 0.500\nO 0.203 0.203 0.000\nO 0.953 0.453 0.500\nO 0.797 0.797 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiVOF4.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.08), 322 cm-1(0.12), 362 cm-1(0.16), 462 cm-1(0.44), 613 cm-1(1.0), 995 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-42732", "output": "4.08 9.51 5.16\n90 113 90\nLi 0.745 0.509 0.988\nLi 0.255 0.009 0.012\nV 0.849 0.259 0.499\nV 0.151 0.759 0.501\nO 0.757 0.759 0.501\nO 0.243 0.259 0.499\nF 0.628 0.123 0.237\nF 0.624 0.390 0.226\nF 0.897 0.127 0.772\nF 0.890 0.394 0.762\nF 0.110 0.894 0.238\nF 0.103 0.627 0.228\nF 0.376 0.890 0.774\nF 0.372 0.623 0.763"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMoWSeS2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 342 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29089", "output": "3.32 3.32 37.44\n89 90 119\nTe 0.667 0.333 0.043\nTe 0.667 0.333 0.145\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 0.702\nSe 0.333 0.667 0.612\nS 0.333 0.667 0.323\nS 0.667 0.333 0.429\nS 0.667 0.333 0.511\nS 0.333 0.667 0.241"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2ZnGeO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.06), 432 cm-1(1.0), 482 cm-1(0.43), 653 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10213", "output": "5.08 5.47 8.12\n90 128 90\nLi 0.501 0.836 0.000\nLi 0.752 0.672 0.751\nLi 0.752 0.328 0.251\nLi 0.501 0.164 0.500\nZn 0.248 0.664 0.248\nZn 0.248 0.336 0.748\nGe 0.996 0.833 0.500\nGe 0.996 0.167 0.000\nO 0.645 0.173 0.001\nO 0.876 0.676 0.269\nO 0.645 0.827 0.501\nO 0.876 0.324 0.769\nO 0.111 0.141 0.499\nO 0.111 0.859 -0.001\nO 0.344 0.681 0.732\nO 0.344 0.319 0.232"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CrHO2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 422 cm-1(0.48), 462 cm-1(1.0), 513 cm-1(0.79), 613 cm-1(0.13), 1126 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8621", "output": "4.83 4.83 4.83\n36 36 36\nCr 0.002 0.002 0.002\nH 0.514 0.514 0.514\nO 0.405 0.405 0.405\nO 0.592 0.592 0.592"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BBr3.\nThe space group number is: 176.\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-173", "output": "6.40 6.40 6.73\n90 90 120\nB 0.333 0.667 0.250\nB 0.667 0.333 0.750\nBr 0.045 0.361 0.250\nBr 0.684 0.045 0.750\nBr 0.361 0.316 0.750\nBr 0.639 0.684 0.250\nBr 0.316 0.955 0.250\nBr 0.955 0.639 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbUO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.43), 402 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3171", "output": "4.35 4.35 4.35\n90 90 90\nRb 0.500 0.500 0.500\nU 0.000 0.000 0.000\nO 0.000 0.500 0.000\nO 0.000 0.000 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZnP.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.09), 161 cm-1(0.15), 302 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2565", "output": "4.11 4.11 10.06\n90 90 119\nK 0.000 0.000 0.500\nK 0.000 0.000 0.000\nZn 0.333 0.667 0.250\nZn 0.667 0.333 0.750\nP 0.667 0.333 0.250\nP 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ca2PI.\nThe space group number is: 166.\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-51428", "output": "4.28 4.28 7.78\n90 105 119\nCa 0.461 0.856 0.691\nCa 0.539 0.394 0.308\nP -0.000 0.125 0.500\nI 0.000 0.625 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiAgF2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 131 cm-1(0.16), 171 cm-1(0.13), 231 cm-1(0.23), 271 cm-1(0.47), 312 cm-1(0.13), 482 cm-1(0.73), 523 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52196", "output": "5.58 5.28 7.17\n90 90 90\nLi -0.002 0.084 0.629\nLi 0.498 0.416 0.129\nLi -0.002 0.584 0.871\nLi 0.498 0.916 0.371\nAg 0.008 0.063 0.158\nAg 0.508 0.437 0.658\nAg 0.008 0.563 0.342\nAg 0.508 0.937 0.842\nF 0.314 0.030 0.567\nF 0.432 0.071 0.147\nF 0.932 0.429 0.647\nF 0.814 0.470 0.067\nF 0.314 0.530 0.933\nF 0.432 0.571 0.353\nF 0.932 0.929 0.853\nF 0.814 0.970 0.433"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgBiSCl2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.13), 80 cm-1(1.0), 131 cm-1(0.23), 221 cm-1(0.4), 291 cm-1(0.1).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29420", "output": "4.04 7.19 8.73\n90 90 106\nAg 0.000 0.000 0.500\nAg 0.000 0.000 0.000\nBi 0.288 0.575 0.750\nBi 0.712 0.425 0.250\nS 0.919 0.838 0.750\nS 0.081 0.162 0.250\nCl 0.658 0.316 0.564\nCl 0.342 0.684 0.436\nCl 0.342 0.684 0.064\nCl 0.658 0.316 0.936"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiF2.\nThe space group number is: 225.\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-8025", "output": "3.64 3.64 3.64\n60 60 59\nTi 0.000 0.000 0.000\nF 0.750 0.750 0.750\nF 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNdTe2.\nThe space group number is: 166.\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-1510", "output": "8.88 8.88 8.88\n30 30 30\nRb 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nTe 0.264 0.264 0.264\nTe 0.736 0.736 0.736"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaGeO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 261 cm-1(0.93), 663 cm-1(0.98).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36622", "output": "3.77 3.77 3.77\n90 90 90\nCa 0.000 0.000 0.000\nGe 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrThBr6.\nThe space group number is: 51.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.41), 121 cm-1(1.0), 141 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5611", "output": "4.41 9.25 11.79\n90 90 90\nSr 0.500 0.750 0.738\nSr 0.500 0.250 0.262\nTh 0.000 0.750 0.266\nTh 0.000 0.250 0.734\nBr 0.500 0.567 0.364\nBr 0.500 0.433 0.636\nBr 0.500 0.067 0.636\nBr 0.500 0.933 0.364\nBr 0.500 0.750 0.091\nBr 0.500 0.250 0.909\nBr 0.000 0.750 0.548\nBr 0.000 0.250 0.452\nBr 0.000 0.549 0.848\nBr 0.000 0.451 0.152\nBr 0.000 0.049 0.152\nBr 0.000 0.951 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.37), 352 cm-1(0.79), 422 cm-1(0.26), 492 cm-1(0.4), 553 cm-1(0.35), 603 cm-1(0.2), 683 cm-1(0.18), 874 cm-1(1.0), 915 cm-1(0.21), 1085 cm-1(0.72), 1106 cm-1(0.74).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-13743", "output": "4.59 4.59 6.03\n90 90 111\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nP 0.348 0.652 0.750\nP 0.652 0.348 0.250\nO 0.763 0.237 0.459\nO 0.237 0.763 0.959\nO 0.237 0.763 0.541\nO 0.763 0.237 0.041\nO 0.220 0.281 0.750\nO 0.780 0.719 0.250\nO 0.281 0.220 0.250\nO 0.719 0.780 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaHfO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.58), 633 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36612", "output": "4.09 4.09 4.09\n90 90 90\nCa 0.000 0.000 0.000\nHf 0.500 0.500 0.500\nO 0.500 0.500 0.000\nO 0.500 0.000 0.500\nO 0.000 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSmO2.\nThe space group number is: 141.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.07), 221 cm-1(0.18), 291 cm-1(1.0), 352 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-50889", "output": "4.72 4.72 6.27\n67 67 90\nNa 0.500 0.500 0.000\nNa 0.250 0.750 0.500\nSm 0.000 0.000 0.000\nSm 0.750 0.250 0.500\nO 0.223 0.223 0.554\nO 0.527 0.027 0.946\nO 0.973 0.473 0.054\nO 0.777 0.777 0.446"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 201 cm-1(0.36), 261 cm-1(0.48), 291 cm-1(0.36), 412 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30643", "output": "5.36 5.36 6.25\n103 128 90\nBi -0.002 0.499 -0.001\nBi 0.497 -0.002 -0.001\nF 0.008 0.262 0.238\nF 0.522 0.270 0.759\nF 0.125 0.595 0.757\nF -0.019 0.131 0.743\nF 0.336 0.867 0.241\nF 0.475 0.398 0.240\nF 0.885 0.737 0.254\nF 0.656 0.734 0.757"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: V2ZnO6.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.09), 271 cm-1(0.2), 503 cm-1(1.0), 794 cm-1(0.56), 834 cm-1(0.2).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34259", "output": "3.52 5.00 6.62\n110 90 110\nV 0.189 0.378 0.653\nV 0.811 0.622 0.347\nZn 0.000 0.000 0.000\nO 0.030 0.059 0.720\nO 0.970 0.941 0.280\nO 0.343 0.685 0.890\nO 0.657 0.315 0.110\nO 0.309 0.618 0.436\nO 0.691 0.382 0.564"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 115.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(0.34), 643 cm-1(0.12), 1015 cm-1(1.0), 1055 cm-1(0.95), 1196 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54225", "output": "6.98 6.98 6.48\n90 90 90\nSi 0.270 0.000 0.119\nSi 0.000 0.270 0.881\nSi 0.000 0.730 0.881\nSi 0.730 0.000 0.119\nSi 0.000 0.000 0.500\nO 0.192 0.000 0.356\nO 0.000 0.192 0.644\nO 0.000 0.808 0.644\nO 0.808 0.000 0.356\nO 0.191 0.809 0.000\nO 0.191 0.191 0.000\nO 0.809 0.809 0.000\nO 0.809 0.191 0.000\nO 0.500 0.000 0.120\nO 0.000 0.500 0.880"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2Se3.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.34), 221 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10126", "output": "6.71 6.71 7.84\n90 90 109\nRb 0.419 0.581 0.828\nRb 0.581 0.419 0.328\nRb 0.903 0.097 0.548\nRb 0.097 0.903 0.048\nSe 0.406 0.082 0.676\nSe 0.594 0.918 0.176\nSe 0.918 0.594 0.676\nSe 0.082 0.406 0.176\nSe 0.788 0.212 -0.005\nSe 0.212 0.788 0.495"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KF2.\nThe space group number is: 136.\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-38635", "output": "4.97 4.97 4.98\n90 90 90\nK 0.000 0.000 0.000\nK 0.500 0.500 0.500\nF 0.360 0.360 0.000\nF 0.640 0.640 0.000\nF 0.860 0.140 0.500\nF 0.140 0.860 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: VFeSb.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.42), 271 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56856", "output": "4.10 4.10 4.10\n60 60 60\nV 0.000 0.000 0.000\nFe 0.250 0.250 0.250\nSb 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: 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-8039", "output": "3.21 4.35 5.00\n85 71 74\nB 0.566 1.000 0.869\nB 0.435 0.500 0.131\nB 0.565 0.508 0.614\nB 0.178 0.008 0.386\nN 0.778 0.160 0.609\nN 0.387 0.660 0.391\nN 0.511 0.679 0.869\nN 0.379 0.179 0.131"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BPPbO5.\nThe space group number is: 152.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.26), 492 cm-1(0.2), 513 cm-1(0.23), 623 cm-1(0.1), 724 cm-1(0.2), 834 cm-1(0.52), 854 cm-1(0.85), 905 cm-1(1.0), 955 cm-1(0.7), 1095 cm-1(0.67).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55545", "output": "6.95 6.95 6.91\n90 90 120\nB 0.099 0.099 0.000\nB 0.000 0.901 0.667\nB 0.901 0.000 0.333\nP 0.597 0.597 0.500\nP -0.000 0.403 0.167\nP 0.403 -0.000 0.833\nPb 0.609 0.609 0.000\nPb -0.000 0.391 0.667\nPb 0.391 -0.000 0.333\nO 0.447 0.863 0.978\nO 0.148 0.334 0.040\nO 0.666 0.814 0.373\nO 0.186 0.852 0.707\nO 0.814 0.666 0.627\nO 0.852 0.186 0.293\nO 0.584 0.137 0.688\nO 0.043 0.043 0.500\nO 0.000 0.957 0.167\nO 0.957 0.000 0.833\nO 0.137 0.584 0.312\nO 0.553 0.416 0.355\nO 0.863 0.447 0.022\nO 0.334 0.148 0.960\nO 0.416 0.553 0.645"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na3Sb.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(1.0), 141 cm-1(0.64), 191 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2703", "output": "5.34 5.34 9.49\n90 90 119\nNa 0.333 0.667 0.083\nNa 0.667 0.333 0.583\nNa 0.000 0.000 0.750\nNa 0.000 0.000 0.250\nNa 0.333 0.667 0.417\nNa 0.667 0.333 0.917\nSb 0.667 0.333 0.250\nSb 0.333 0.667 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaNdSe2.\nThe space group number is: 166.\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-37164", "output": "4.27 4.27 7.34\n73 73 60\nNa 0.500 0.500 0.500\nNd 0.000 0.000 0.000\nSe 0.747 0.747 0.760\nSe 0.253 0.253 0.240"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlPO4.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(0.36), 352 cm-1(0.77), 422 cm-1(0.25), 492 cm-1(0.4), 553 cm-1(0.35), 603 cm-1(0.2), 683 cm-1(0.18), 874 cm-1(1.0), 915 cm-1(0.21), 1085 cm-1(0.72), 1106 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4828", "output": "4.59 4.59 6.03\n90 90 111\nAl 0.000 0.000 0.000\nAl 0.000 0.000 0.500\nP 0.348 0.652 0.750\nP 0.652 0.348 0.250\nO 0.763 0.237 0.459\nO 0.237 0.763 0.959\nO 0.237 0.763 0.541\nO 0.763 0.237 0.041\nO 0.220 0.281 0.750\nO 0.780 0.719 0.250\nO 0.281 0.220 0.250\nO 0.719 0.780 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K2LiAlF6.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.45), 281 cm-1(0.79), 382 cm-1(0.08), 553 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58438", "output": "5.56 5.56 5.56\n60 60 60\nK 0.750 0.750 0.750\nK 0.250 0.250 0.250\nLi 0.500 0.500 0.500\nAl 0.000 0.000 0.000\nF 0.766 0.234 0.234\nF 0.766 0.234 0.766\nF 0.234 0.766 0.766\nF 0.234 0.234 0.766\nF 0.766 0.766 0.234\nF 0.234 0.766 0.234"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MnAl2S4.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.49), 362 cm-1(1.0), 402 cm-1(0.33), 492 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28435", "output": "3.57 3.57 12.11\n81 81 60\nMn 0.937 0.937 0.190\nAl 0.700 0.700 0.900\nAl 0.469 0.469 0.594\nS 0.000 0.000 1.000\nS 0.829 0.829 0.512\nS 0.586 0.586 0.243\nS 0.406 0.406 0.781"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaNiTe.\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-40782", "output": "4.69 4.69 4.69\n60 60 60\nCa 0.000 0.000 0.000\nNi 0.500 0.500 0.500\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeH6O6.\nThe space group number is: 87.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.21), 362 cm-1(0.38), 623 cm-1(0.93), 693 cm-1(0.9), 1226 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33006", "output": "5.36 6.20 6.20\n51 64 64\nTe 0.000 0.000 0.000\nH 0.289 0.711 0.711\nH 0.411 0.222 0.778\nH 0.222 0.589 0.411\nH 0.711 0.289 0.289\nH 0.589 0.778 0.222\nH 0.778 0.411 0.589\nO 0.191 0.809 0.809\nO 0.232 0.279 0.721\nO 0.279 0.768 0.232\nO 0.809 0.191 0.191\nO 0.768 0.721 0.279\nO 0.721 0.232 0.768"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4C.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 1307 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-32150", "output": "3.93 3.93 3.93\n109 109 109\nH 0.280 0.280 0.280\nH 0.000 -0.000 0.720\nH 0.000 0.720 -0.000\nH 0.720 -0.000 -0.000\nC 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiGe.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1073", "output": "3.95 3.95 6.53\n90 90 119\nSi 0.333 0.667 0.374\nSi 0.667 0.333 0.874\nGe 0.333 0.667 0.001\nGe 0.667 0.333 0.501"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoW3Se6S2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.87), 281 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28822", "output": "3.29 3.29 35.04\n90 90 120\nMo 0.333 0.667 0.469\nW 0.333 0.667 0.097\nW 0.667 0.333 0.280\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 0.421\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: BaO.\nThe space group number is: 129.\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-4537", "output": "4.72 4.72 3.75\n90 90 90\nBa 0.500 0.000 0.300\nBa 0.000 0.500 0.700\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: ScNiP.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 302 cm-1(0.8).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-40790", "output": "4.02 4.02 4.02\n60 59 60\nSc 0.500 0.500 0.500\nNi 0.250 0.250 0.250\nP 1.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TbNaS2.\nThe space group number is: 166.\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-37071", "output": "3.99 3.99 6.99\n73 73 60\nTb 0.000 0.000 0.000\nNa 0.500 0.500 0.500\nS 0.744 0.744 0.769\nS 0.256 0.256 0.231"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2LiAlF6.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.32), 322 cm-1(0.83), 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58331", "output": "5.27 5.38 9.14\n90 125 90\nNa 0.761 0.955 0.750\nNa 0.239 0.045 0.250\nNa 0.761 0.545 0.250\nNa 0.239 0.455 0.750\nLi 0.000 0.000 0.500\nLi 0.000 0.500 0.000\nAl 0.500 0.000 -0.000\nAl 0.500 0.500 0.500\nF 0.267 0.778 0.457\nF 0.820 0.694 0.540\nF 0.180 0.306 0.460\nF 0.820 0.806 0.040\nF 0.733 0.222 0.543\nF 0.344 0.478 0.263\nF 0.656 0.522 0.737\nF 0.656 0.978 0.237\nF 0.733 0.278 0.043\nF 0.344 0.022 0.763\nF 0.180 0.194 0.960\nF 0.267 0.722 0.957"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(0.1), 442 cm-1(0.61), 472 cm-1(1.0), 523 cm-1(0.22).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8130", "output": "5.46 5.46 5.87\n117 117 90\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nS 0.353 0.375 0.250\nS 0.125 0.647 0.750\nS 0.625 0.103 0.750\nS 0.897 0.875 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgSe.\nThe space group number is: 154.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(1.0), 211 cm-1(0.54).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35895", "output": "4.38 4.38 9.89\n90 90 120\nHg 0.299 0.000 0.167\nHg 0.000 0.299 0.833\nHg 0.701 0.701 0.500\nSe 0.487 0.000 0.667\nSe 0.000 0.487 0.333\nSe 0.513 0.513 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSiP2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 332 cm-1(0.49), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2199", "output": "5.74 5.74 6.56\n115 115 90\nMg 0.500 0.500 0.000\nMg 0.750 0.250 0.500\nSi 0.000 0.000 0.000\nSi 0.250 0.750 0.500\nP 0.125 0.665 0.750\nP 0.915 0.875 0.250\nP 0.335 0.375 0.250\nP 0.625 0.085 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MoWSe4.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.35), 231 cm-1(0.23), 342 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28951", "output": "3.33 3.33 35.26\n90 90 119\nMo 0.333 0.667 0.095\nMo 0.667 0.333 0.657\nW 0.333 0.667 0.469\nW 0.667 0.333 0.282\nSe 0.333 0.667 0.330\nSe 0.333 0.667 0.704\nSe 0.667 0.333 0.047\nSe 0.667 0.333 0.422\nSe 0.667 0.333 0.142\nSe 0.667 0.333 0.517\nSe 0.333 0.667 0.234\nSe 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiO2.\nThe space group number is: 24.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.77), 181 cm-1(0.21), 211 cm-1(0.17), 271 cm-1(1.0), 402 cm-1(0.29), 472 cm-1(0.45).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9644", "output": "6.59 6.77 6.77\n68 60 60\nBi 0.577 0.500 0.500\nBi -0.000 -0.052 0.553\nBi 0.500 0.052 0.447\nBi 0.423 -0.000 -0.000\nO 0.803 0.173 0.306\nO 0.717 0.806 0.673\nO 0.283 0.827 0.694\nO 0.680 0.833 0.205\nO 0.197 0.194 0.327\nO 0.282 0.705 0.333\nO 0.718 0.167 0.795\nO 0.320 0.295 0.667"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgSb2O6.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.38), 221 cm-1(0.42), 251 cm-1(0.47), 281 cm-1(0.37), 322 cm-1(0.5), 372 cm-1(0.36), 412 cm-1(0.63), 462 cm-1(0.42), 553 cm-1(0.13), 643 cm-1(0.55), 673 cm-1(1.0), 704 cm-1(0.66).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9225", "output": "5.17 5.46 7.55\n90 90 89\nMg 0.469 0.576 0.750\nMg 0.969 0.924 0.250\nSb 0.495 0.009 0.999\nSb 0.995 0.491 0.001\nSb 0.995 0.491 0.499\nSb 0.495 0.009 0.501\nO 0.349 0.036 0.250\nO 0.849 0.464 0.750\nO 0.326 0.320 0.932\nO 0.826 0.180 0.068\nO 0.208 0.783 0.569\nO 0.208 0.783 0.931\nO 0.708 0.717 0.069\nO 0.613 0.942 0.750\nO 0.826 0.180 0.432\nO 0.326 0.320 0.568\nO 0.708 0.717 0.431\nO 0.113 0.558 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag3SI.\nThe space group number is: 155.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.17), 80 cm-1(0.38), 261 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53111", "output": "8.66 4.96 4.96\n88 53 55\nAg 0.081 0.419 -0.000\nAg 0.500 0.419 0.419\nAg 0.919 0.162 0.581\nS 0.000 0.000 0.000\nI 0.500 0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbLuO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 251 cm-1(1.0), 342 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1552", "output": "6.77 6.77 6.77\n29 29 29\nRb 0.000 0.000 0.000\nLu 0.500 0.500 0.500\nO 0.776 0.776 0.776\nO 0.224 0.224 0.224"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CaBr2.\nThe space group number is: 58.\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-3516", "output": "4.31 6.51 6.91\n90 90 90\nCa 0.000 0.000 0.000\nCa 0.500 0.500 0.500\nBr 0.000 0.255 0.344\nBr 0.000 0.745 0.656\nBr 0.500 0.755 0.156\nBr 0.500 0.245 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KSbS2.\nThe space group number is: 15.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(1.0), 271 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3162", "output": "6.27 6.27 6.97\n111 111 91\nK 0.862 0.138 0.750\nK 0.138 0.862 0.250\nSb 0.595 0.405 0.250\nSb 0.405 0.595 0.750\nS 0.213 0.374 0.277\nS 0.626 0.787 0.223\nS 0.374 0.213 0.777\nS 0.787 0.626 0.723"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C3N4.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 683 cm-1(0.1), 1045 cm-1(1.0), 1276 cm-1(0.25), 1487 cm-1(0.73).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29550", "output": "4.78 4.78 6.25\n90 90 120\nC 0.490 0.980 0.500\nC 0.490 0.510 0.500\nC 0.824 0.176 0.000\nC 0.824 0.648 0.000\nC 0.020 0.510 0.500\nC 0.352 0.176 0.000\nN 0.504 0.496 0.000\nN 0.171 0.342 0.500\nN 0.171 0.829 0.500\nN 0.000 0.000 0.000\nN 0.667 0.333 0.500\nN 0.992 0.496 0.000\nN 0.658 0.829 0.500\nN 0.504 0.008 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaYSe2.\nThe space group number is: 166.\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-37156", "output": "4.13 4.13 7.31\n73 73 60\nNa 0.000 0.000 0.000\nY 0.500 0.500 0.500\nSe 0.756 0.756 0.732\nSe 0.244 0.244 0.268"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3TaO4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(1.0), 302 cm-1(0.16), 372 cm-1(0.8), 533 cm-1(0.83), 583 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8827", "output": "5.82 7.78 5.16\n29 55 41\nLi 0.500 0.000 0.000\nLi 0.250 0.500 -0.000\nLi 0.750 0.500 -0.000\nTa 0.000 0.000 0.000\nO 0.500 0.500 0.500\nO 0.228 0.000 0.545\nO -0.000 0.500 0.500\nO 0.772 -0.000 0.455"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TeMo2Se3.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(1.0), 271 cm-1(0.76), 332 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28799", "output": "3.39 3.39 26.89\n90 90 120\nTe 0.334 0.668 0.821\nTe 0.334 0.667 0.681\nMo 0.333 0.666 0.008\nMo 0.334 0.668 0.494\nMo 0.666 0.332 0.251\nMo 0.667 0.334 0.751\nSe 0.333 0.666 0.312\nSe 0.666 0.332 -0.054\nSe 0.667 0.334 0.432\nSe 0.666 0.333 0.069\nSe 0.667 0.335 0.555\nSe 0.333 0.666 0.189"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgCl2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.26), 141 cm-1(0.14), 251 cm-1(1.0), 352 cm-1(0.55).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29588", "output": "4.33 4.33 9.57\n90 90 59\nMg 0.049 0.948 0.250\nMg 0.052 0.951 0.750\nCl 0.382 0.280 0.250\nCl 0.051 0.949 0.500\nCl 0.051 0.949 0.000\nCl 0.720 0.618 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8186", "output": "4.34 4.34 7.17\n90 90 120\nZn 0.333 0.667 0.001\nZn 0.667 0.333 0.501\nTe 0.333 0.667 0.374\nTe 0.667 0.333 0.874"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: In3AsSe3.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.76), 201 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53646", "output": "4.21 5.97 16.75\n90 90 90\nIn 0.500 0.496 0.935\nIn 0.000 0.996 0.065\nIn 0.000 0.994 0.300\nIn 0.500 0.486 0.433\nIn 0.000 0.986 0.567\nIn 0.500 0.494 0.700\nAs 0.000 0.751 0.433\nAs 0.500 0.251 0.567\nSe 0.500 0.220 0.818\nSe 0.000 0.778 0.927\nSe 0.500 0.278 0.073\nSe 0.000 0.720 0.182\nSe 0.500 0.275 0.294\nSe 0.000 0.775 0.706"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: C.\nThe space group number is: 229.\nThe infrared (IR) spectrum shows main peaks at: 975 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25243", "output": "4.22 4.22 4.22\n109 109 109\nC -0.000 0.326 -0.000\nC 0.674 0.674 0.674\nC 0.000 0.000 0.326\nC 0.326 0.000 0.000\nC -0.000 -0.000 0.674\nC 0.326 0.326 0.326\nC 0.000 0.674 0.000\nC 0.674 -0.000 -0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te8Mo3W.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.25), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29105", "output": "3.57 3.57 38.00\n90 90 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.047\nTe 0.667 0.333 0.422\nTe 0.667 0.333 0.142\nTe 0.667 0.333 0.517\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\nMo 0.333 0.667 0.095\nMo 0.333 0.667 0.469\nMo 0.667 0.333 0.282\nW 0.667 0.333 0.657"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb2H6Pt.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 1648 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22679", "output": "5.98 5.98 5.98\n60 60 60\nRb 0.750 0.750 0.750\nRb 0.250 0.250 0.250\nH 0.197 0.803 0.803\nH 0.197 0.197 0.803\nH 0.197 0.803 0.197\nH 0.803 0.197 0.197\nH 0.803 0.803 0.197\nH 0.803 0.197 0.803\nPt 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2AlFeO4.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(0.47), 432 cm-1(0.38), 492 cm-1(0.88), 543 cm-1(0.23), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43984", "output": "4.98 5.47 6.22\n90 90 90\nLi 0.006 0.666 0.251\nLi 0.506 0.334 0.249\nLi 0.006 0.666 0.749\nLi 0.506 0.334 0.751\nAl 0.501 0.830 0.000\nAl 0.001 0.170 0.500\nFe 0.003 0.168 0.000\nFe 0.503 0.832 0.500\nO 0.142 0.845 0.000\nO 0.624 0.138 0.000\nO 0.108 0.322 0.261\nO 0.608 0.678 0.239\nO 0.124 0.862 0.500\nO 0.642 0.155 0.500\nO 0.608 0.678 0.761\nO 0.108 0.322 0.739"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2TeO4.\nThe space group number is: 91.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.7), 291 cm-1(0.48), 332 cm-1(0.3), 392 cm-1(0.91), 422 cm-1(0.99), 492 cm-1(1.0), 553 cm-1(0.47), 633 cm-1(0.11), 714 cm-1(0.87).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49173", "output": "6.07 6.07 8.37\n90 90 90\nLi 0.748 0.748 0.875\nLi 0.252 0.748 0.125\nLi 0.748 0.252 0.625\nLi 0.252 0.252 0.375\nLi 0.704 0.500 0.250\nLi 0.500 0.296 0.000\nLi 0.500 0.704 0.500\nLi 0.296 0.500 0.750\nTe 0.000 0.274 0.000\nTe 0.726 0.000 0.250\nTe 0.274 0.000 0.750\nTe 0.000 0.726 0.500\nO 0.228 0.020 0.985\nO 0.980 0.228 0.235\nO 0.526 0.766 0.246\nO 0.474 0.234 0.746\nO 0.766 0.526 0.504\nO 0.766 0.474 0.996\nO 0.234 0.526 0.496\nO 0.772 0.980 0.485\nO 0.526 0.234 0.254\nO 0.234 0.474 0.004\nO 0.772 0.020 0.015\nO 0.020 0.228 0.765\nO 0.980 0.772 0.265\nO 0.228 0.980 0.515\nO 0.474 0.766 0.754\nO 0.020 0.772 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgCN2.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.35), 161 cm-1(0.48), 322 cm-1(0.58), 452 cm-1(0.23), 543 cm-1(0.12), 734 cm-1(0.21), 1216 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29643", "output": "5.60 6.91 7.07\n90 90 112\nHg 0.007 0.256 0.886\nHg 0.993 0.744 0.114\nHg 0.993 0.244 0.386\nHg 0.007 0.756 0.614\nC 0.431 0.776 0.361\nC 0.431 0.276 0.139\nC 0.569 0.224 0.639\nC 0.569 0.724 0.861\nN 0.817 0.285 0.638\nN 0.340 0.674 0.863\nN 0.660 0.826 0.363\nN 0.183 0.715 0.362\nN 0.660 0.326 0.137\nN 0.817 0.785 0.862\nN 0.183 0.215 0.138\nN 0.340 0.174 0.637"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaSrAs.\nThe space group number is: 189.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 171 cm-1(0.49).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3042", "output": "7.82 7.82 4.59\n90 90 120\nNa 0.242 0.000 0.000\nNa 0.000 0.242 0.000\nNa 0.758 0.758 0.000\nSr 0.415 0.415 0.500\nSr 0.585 -0.000 0.500\nSr -0.000 0.585 0.500\nAs 0.333 0.667 0.000\nAs 0.000 0.000 0.500\nAs 0.667 0.333 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNbO3.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.08), 482 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22734", "output": "4.05 4.05 4.05\n90 90 90\nK 0.000 0.000 0.000\nNb 0.500 0.500 0.500\nO 0.000 0.500 0.500\nO 0.500 0.000 0.500\nO 0.500 0.500 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cd2BiAsO6.\nThe space group number is: 36.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.26), 151 cm-1(0.21), 291 cm-1(0.88), 322 cm-1(0.87), 392 cm-1(0.55), 523 cm-1(0.11), 704 cm-1(1.0), 794 cm-1(0.52).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-25775", "output": "5.70 7.26 7.26\n105 90 90\nCd 0.368 0.593 0.816\nCd 0.368 0.184 0.407\nCd 0.868 0.407 0.184\nCd 0.868 0.816 0.593\nBi 0.375 0.097 0.903\nBi 0.875 0.903 0.097\nAs 0.356 0.666 0.334\nAs 0.856 0.334 0.666\nO 0.321 0.519 0.481\nO 0.717 0.435 0.883\nO 0.717 0.117 0.565\nO 0.651 0.703 0.297\nO 0.821 0.481 0.519\nO 0.217 0.883 0.435\nO 0.620 0.153 0.158\nO 0.120 0.847 0.842\nO 0.151 0.297 0.703\nO 0.620 0.842 0.847\nO 0.120 0.158 0.153\nO 0.217 0.565 0.117"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KZnAs.\nThe space group number is: 187.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.11), 141 cm-1(0.14), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7812", "output": "4.25 4.25 5.13\n90 90 119\nK 0.000 0.000 0.000\nZn 0.333 0.667 0.500\nAs 0.667 0.333 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ErBiPt.\nThe space group number is: 216.\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-18634", "output": "4.74 4.74 4.74\n60 60 60\nEr 0.500 0.500 0.500\nBi 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: MoSe2.\nThe space group number is: 194.\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-28377", "output": "3.33 3.33 13.27\n90 90 119\nMo -0.000 -0.000 0.250\nMo 0.000 0.000 0.750\nSe 0.333 0.667 0.376\nSe 0.667 0.333 0.624\nSe 0.667 0.333 0.876\nSe 0.333 0.667 0.124"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SrWN3.\nThe space group number is: 1.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.07), 261 cm-1(0.08), 362 cm-1(0.33), 392 cm-1(0.33), 462 cm-1(0.35), 543 cm-1(0.17), 613 cm-1(0.36), 714 cm-1(1.0), 794 cm-1(0.37), 894 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36689", "output": "3.69 6.36 6.65\n109 96 91\nSr 0.034 0.918 0.357\nSr 0.972 0.386 0.889\nW 0.519 0.419 0.368\nW 0.445 0.895 0.871\nN 0.035 0.488 0.312\nN 0.618 0.759 0.571\nN 0.484 0.718 0.034\nN 0.919 0.873 0.735\nN 0.531 0.247 0.535\nN 0.491 0.193 0.058"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ga2Se3.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 261 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-9088", "output": "6.74 6.73 6.79\n80 60 71\nGa 0.722 0.504 0.495\nGa 0.217 0.004 0.505\nGa 0.415 0.501 0.170\nGa 0.585 0.001 0.830\nSe 0.252 0.888 0.157\nSe 0.409 0.388 0.843\nSe 0.789 0.361 0.162\nSe 0.951 0.861 0.838\nSe 0.097 0.393 0.523\nSe 0.621 0.893 0.477"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNbO3.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.11), 281 cm-1(0.6), 482 cm-1(1.0), 573 cm-1(0.41).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8057", "output": "4.03 4.03 4.12\n90 90 90\nK 0.500 0.500 0.499\nNb 0.000 0.000 0.013\nO 0.500 0.000 0.975\nO 0.000 0.500 0.975\nO 0.000 0.000 0.473"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SCl2.\nThe space group number is: 19.\nThe infrared (IR) spectrum shows main peaks at: 402 cm-1(1.0), 462 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58833", "output": "4.00 9.09 16.88\n90 90 90\nS 0.239 0.301 0.308\nS 0.739 0.199 0.692\nS 0.761 0.801 0.192\nS 0.261 0.699 0.808\nS 0.630 0.289 0.144\nS 0.130 0.211 0.856\nS 0.370 0.789 0.356\nS 0.870 0.711 0.644\nCl 0.927 0.368 0.926\nCl 0.427 0.132 0.074\nCl 0.025 0.522 0.591\nCl 0.525 0.978 0.409\nCl 0.975 0.022 0.909\nCl 0.475 0.478 0.091\nCl 0.440 0.502 0.766\nCl 0.471 0.706 0.920\nCl 0.560 0.002 0.734\nCl 0.060 0.498 0.266\nCl 0.573 0.632 0.426\nCl -0.029 0.794 0.080\nCl 0.529 0.206 0.580\nCl 0.029 0.294 0.420\nCl 0.940 0.998 0.234\nCl 0.073 0.868 0.574"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KClO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.15), 402 cm-1(0.07), 754 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8748", "output": "4.42 4.42 7.25\n90 90 91\nK 0.000 0.000 0.500\nK 0.000 0.000 0.000\nCl 0.469 0.531 0.750\nCl 0.531 0.469 0.250\nO 0.530 0.886 0.750\nO 0.470 0.114 0.250\nO 0.114 0.470 0.750\nO 0.886 0.530 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiPtF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.06), 372 cm-1(0.09), 543 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24429", "output": "5.39 5.39 5.39\n54 54 54\nNi 0.000 0.000 0.000\nPt 0.500 0.500 0.500\nF 0.909 0.251 0.590\nF 0.251 0.590 0.909\nF 0.410 0.091 0.749\nF 0.749 0.410 0.091\nF 0.091 0.749 0.410\nF 0.590 0.909 0.251"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InSb.\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-1189", "output": "4.67 4.67 4.67\n60 60 60\nIn 0.000 0.000 0.000\nSb 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdGa2Se4.\nThe space group number is: 82.\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-2277", "output": "5.80 5.80 6.83\n115 115 90\nCd 0.000 0.000 0.000\nGa 0.250 0.750 0.500\nGa 0.500 0.500 0.000\nSe 0.863 0.883 0.279\nSe 0.417 0.397 0.279\nSe 0.117 0.583 0.721\nSe 0.603 0.137 0.721"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KRb2ScF6.\nThe space group number is: 14.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.12), 171 cm-1(0.19), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21373", "output": "6.38 6.40 11.04\n90 125 90\nK 0.500 0.000 0.500\nK 0.500 0.500 0.000\nRb 0.244 0.469 0.250\nRb 0.756 0.969 0.250\nRb 0.756 0.531 0.750\nRb 0.244 0.031 0.750\nSc 0.000 0.000 0.000\nSc 0.000 0.500 0.500\nF 0.286 0.483 0.720\nF 0.714 0.983 0.780\nF 0.223 0.814 0.967\nF 0.777 0.314 0.533\nF 0.777 0.186 0.033\nF 0.145 0.257 0.963\nF 0.855 0.743 0.037\nF 0.145 0.243 0.463\nF 0.286 0.017 0.220\nF 0.855 0.757 0.537\nF 0.223 0.686 0.467\nF 0.714 0.517 0.280"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KI.\nThe space group number is: 221.\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-8564", "output": "4.25 4.25 4.25\n90 90 90\nK 0.000 0.000 0.000\nI 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiI3.\nThe space group number is: 162.\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-29574", "output": "7.58 7.58 6.99\n90 90 120\nBi 0.667 0.333 0.000\nBi 0.333 0.667 0.000\nI 0.331 -0.000 0.741\nI -0.000 0.331 0.741\nI 0.000 0.669 0.259\nI 0.669 0.669 0.741\nI 0.669 0.000 0.259\nI 0.331 0.331 0.259"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: UTl2O4.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.06), 211 cm-1(0.34), 452 cm-1(1.0), 593 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35368", "output": "4.34 4.34 7.63\n106 106 90\nU 0.000 0.000 0.000\nTl 0.342 0.342 0.684\nTl 0.658 0.658 0.316\nO 0.141 0.141 0.282\nO 0.859 0.859 0.718\nO 0.000 0.500 0.000\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CdAg2I4.\nThe space group number is: 121.\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-35528", "output": "6.41 6.41 7.79\n114 114 90\nCd 0.000 0.000 0.000\nAg 0.250 0.750 0.500\nAg 0.750 0.250 0.500\nI 0.384 0.384 0.231\nI 0.848 0.848 0.231\nI 0.152 0.616 0.769\nI 0.616 0.152 0.769"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.16).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28616", "output": "3.26 3.26 33.46\n89 90 120\nMo 0.333 0.667 0.088\nMo 0.333 0.667 0.471\nMo 0.667 0.333 0.280\nW 0.667 0.333 0.664\nSe 0.667 0.333 0.037\nSe 0.667 0.333 0.421\nSe 0.667 0.333 0.139\nSe 0.667 0.333 0.522\nS 0.334 0.667 0.326\nS 0.333 0.667 0.710\nS 0.334 0.667 0.233\nS 0.333 0.667 0.617"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaHCl.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.14), 724 cm-1(1.0), 894 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3708", "output": "4.39 4.39 7.27\n90 90 90\nBa 0.000 0.500 0.791\nBa 0.500 0.000 0.209\nH 0.500 0.500 0.000\nH 0.000 0.000 0.000\nCl 0.500 0.000 0.652\nCl 0.000 0.500 0.348"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tm2O3.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 241 cm-1(0.75), 482 cm-1(0.57).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7770", "output": "3.60 3.60 5.76\n90 90 120\nTm 0.667 0.333 0.751\nTm 0.333 0.667 0.249\nO 0.667 0.333 0.354\nO 0.333 0.667 0.646\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdO2.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.42), 261 cm-1(0.82), 382 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4152", "output": "3.93 3.93 6.53\n83 83 61\nNd 0.802 0.802 0.231\nNd 0.198 0.198 0.769\nO 0.848 0.848 0.858\nO 0.152 0.152 0.142\nO 0.579 0.579 0.572\nO 0.421 0.421 0.428"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na4MnO4.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.22), 211 cm-1(0.13), 271 cm-1(0.18), 332 cm-1(0.2), 392 cm-1(0.33), 533 cm-1(1.0), 583 cm-1(0.43), 673 cm-1(0.3).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-43585", "output": "6.77 4.87 10.31\n90 131 90\nNa 0.278 0.778 0.316\nNa 0.956 0.255 0.269\nNa 0.491 0.356 0.686\nNa 0.714 0.742 0.994\nNa 0.278 0.222 0.816\nNa 0.491 0.644 0.186\nNa 0.956 0.745 0.769\nNa 0.714 0.258 0.494\nMn 0.024 0.805 0.514\nMn 0.024 0.195 0.014\nO 0.729 0.247 0.976\nO 0.086 0.159 0.529\nO 0.281 0.701 0.740\nO 0.918 0.732 0.298\nO 0.729 0.753 0.476\nO 0.086 0.841 0.029\nO 0.281 0.299 0.240\nO 0.918 0.268 0.798"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Pr2TeO2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.1), 342 cm-1(1.0), 412 cm-1(0.5).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3324", "output": "4.10 4.10 7.12\n106 106 90\nPr 0.659 0.659 0.317\nPr 0.341 0.341 0.683\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: 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), 392 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28702", "output": "3.22 3.22 34.11\n90 90 120\nMo 0.333 0.667 0.093\nMo 0.667 0.333 0.282\nW 0.333 0.667 0.472\nW 0.667 0.333 0.655\nSe 0.333 0.667 0.333\nSe 0.333 0.667 0.232\nS 0.333 0.667 0.701\nS 0.667 0.333 0.048\nS 0.667 0.333 0.426\nS 0.667 0.333 0.139\nS 0.667 0.333 0.518\nS 0.333 0.667 0.609"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2O.\nThe space group number is: 225.\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-50139", "output": "3.91 3.91 7.83\n119 60 119\nNa 0.250 0.750 0.625\nNa 0.250 0.750 0.125\nNa 0.750 0.250 0.875\nNa 0.750 0.250 0.375\nO 0.500 0.500 0.250\nO 0.500 0.500 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHF2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 291 cm-1(0.19), 1126 cm-1(0.08), 1598 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-24017", "output": "4.74 4.74 4.74\n36 36 36\nLi 0.000 0.000 0.000\nH 0.500 0.500 0.500\nF 0.413 0.413 0.413\nF 0.587 0.587 0.587"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiH.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 573 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2002", "output": "2.83 2.83 2.83\n60 60 60\nLi 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: BaC2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 191 cm-1(0.59).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7845", "output": "4.37 4.37 4.76\n117 117 90\nBa 0.000 0.000 0.000\nC 0.587 0.587 0.174\nC 0.413 0.413 0.826"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AuBrO2.\nThe space group number is: 20.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(0.37), 312 cm-1(0.08), 452 cm-1(0.08), 985 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30512", "output": "3.92 6.52 6.52\n110 90 90\nAu 0.500 0.262 0.262\nAu 0.000 0.738 0.738\nBr 0.250 0.356 0.644\nBr 0.750 0.644 0.356\nO 0.710 0.020 0.805\nO 0.790 0.195 0.980\nO 0.290 0.805 0.020\nO 0.210 0.980 0.195"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: GaGeTe.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 251 cm-1(0.12).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8166", "output": "11.98 11.98 11.98\n19 19 19\nGa 0.252 0.252 0.252\nGa 0.748 0.748 0.748\nGe 0.322 0.322 0.322\nGe 0.678 0.678 0.678\nTe 0.118 0.118 0.118\nTe 0.882 0.882 0.882"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaCu3S4.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(0.12), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3126", "output": "5.50 5.50 5.50\n90 90 90\nTa 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\nS 0.244 0.756 0.756\nS 0.756 0.756 0.244\nS 0.756 0.244 0.756\nS 0.244 0.244 0.244"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Ag5PS4Cl2.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 80 cm-1(0.2), 111 cm-1(0.18), 201 cm-1(0.33), 281 cm-1(0.1), 452 cm-1(0.96), 472 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-57433", "output": "6.23 6.43 7.42\n90 90 118\nAg 0.940 0.611 0.219\nAg 0.591 0.000 0.500\nAg 0.940 0.611 0.781\nAg 0.328 0.389 0.781\nAg 0.328 0.389 0.219\nP 0.533 0.000 0.000\nS 0.341 0.000 0.230\nS 0.341 0.000 0.770\nS 0.593 0.707 0.000\nS 0.885 0.293 0.000\nCl 0.056 0.337 0.500\nCl 0.719 0.663 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaMnSe2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-14267", "output": "3.99 3.99 7.14\n90 90 120\nNa 0.667 0.333 0.230\nMn 0.000 0.000 0.665\nSe 0.000 0.000 0.985\nSe 0.333 0.667 0.519"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al6Cd4SO12.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.11), 191 cm-1(0.08), 261 cm-1(0.14), 412 cm-1(0.34), 653 cm-1(0.53), 683 cm-1(0.43), 794 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-45367", "output": "7.72 7.72 7.72\n109 109 109\nAl 0.750 0.500 0.250\nAl 0.250 0.500 0.750\nAl 0.750 0.250 0.500\nAl 0.250 0.750 0.500\nAl 0.500 0.750 0.250\nAl 0.500 0.250 0.750\nCd 0.330 0.330 0.330\nCd 0.670 0.000 0.000\nCd 1.000 0.670 -0.000\nCd 0.000 0.000 0.670\nS 0.000 0.000 0.000\nO 0.272 0.720 0.272\nO 0.000 0.728 0.448\nO 0.728 0.448 0.000\nO 0.448 0.728 0.000\nO 0.552 0.552 0.280\nO 0.448 0.000 0.728\nO 0.000 0.448 0.728\nO 0.280 0.552 0.552\nO 0.552 0.280 0.552\nO 0.272 0.272 0.720\nO 0.720 0.272 0.272\nO 0.728 0.000 0.448"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KNdO2.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(1.0), 312 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-46044", "output": "3.62 3.62 12.55\n90 90 120\nK 0.667 0.333 0.250\nK 0.333 0.667 0.750\nNd 0.000 0.000 0.000\nNd 0.000 0.000 0.500\nO 0.667 0.333 0.597\nO 0.667 0.333 0.903\nO 0.333 0.667 0.403\nO 0.333 0.667 0.097"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KLi2As.\nThe space group number is: 59.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.19), 312 cm-1(1.0), 442 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-62970", "output": "4.43 6.26 6.62\n90 90 90\nK 0.000 0.901 0.000\nK 0.500 0.099 0.500\nLi 0.000 0.403 0.804\nLi 0.000 0.403 0.196\nLi 0.500 0.597 0.304\nLi 0.500 0.597 0.696\nAs 0.000 0.664 0.500\nAs 0.500 0.336 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgNO2.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 1166 cm-1(1.0), 1327 cm-1(0.4).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33894", "output": "4.44 4.44 6.73\n102 101 110\nAg 0.752 0.443 0.715\nAg 0.728 0.037 0.285\nN 0.378 0.002 0.750\nN 0.252 0.629 0.250\nO 0.969 0.597 0.147\nO 0.255 0.408 0.345\nO 0.063 0.910 0.655\nO 0.450 0.821 0.853"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaSiF6.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.14), 432 cm-1(0.09), 673 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-21069", "output": "4.79 4.79 4.79\n98 98 98\nBa 0.500 0.500 0.500\nSi 0.000 0.000 0.000\nF 0.746 0.746 0.077\nF 0.746 0.077 0.746\nF 0.254 0.923 0.254\nF 0.254 0.254 0.923\nF 0.923 0.254 0.254\nF 0.077 0.746 0.746"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Na2Ti3Cl8.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(0.1), 201 cm-1(1.0), 241 cm-1(0.55), 271 cm-1(0.83), 362 cm-1(0.37).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-56376", "output": "7.84 7.84 7.84\n52 52 52\nNa 0.828 0.828 0.828\nNa 0.159 0.159 0.159\nTi 0.061 0.471 0.471\nTi 0.471 0.471 0.061\nTi 0.471 0.061 0.471\nCl 0.901 0.901 0.402\nCl 0.901 0.402 0.901\nCl 0.587 0.091 0.091\nCl 0.402 0.901 0.901\nCl 0.422 0.422 0.422\nCl 0.091 0.587 0.091\nCl 0.605 0.605 0.605\nCl 0.091 0.091 0.587"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaLi2N.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(1.0), 362 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-7659", "output": "3.77 3.77 3.77\n60 60 60\nNa 0.000 0.000 0.000\nLi 0.250 0.250 0.250\nLi 0.750 0.750 0.750\nN 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NiH2O2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 342 cm-1(0.23), 432 cm-1(0.08), 533 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12151", "output": "6.24 6.24 6.24\n28 28 28\nNi 0.000 0.000 0.000\nH 0.556 0.556 0.556\nH 0.444 0.444 0.444\nO 0.610 0.610 0.610\nO 0.390 0.390 0.390"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiGeO3.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(1.0), 241 cm-1(0.69), 392 cm-1(0.71), 462 cm-1(0.34), 553 cm-1(0.3), 623 cm-1(0.09).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30404", "output": "7.10 7.10 7.10\n41 41 41\nTi 0.162 0.162 0.162\nTi 0.838 0.838 0.838\nGe 0.394 0.394 0.394\nGe 0.606 0.606 0.606\nO 0.103 0.787 0.445\nO 0.445 0.103 0.787\nO 0.787 0.445 0.103\nO 0.213 0.555 0.897\nO 0.555 0.897 0.213\nO 0.897 0.213 0.555"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Tl2CdTe4.\nThe space group number is: 121.\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-35495", "output": "6.41 6.41 7.76\n114 114 90\nTl 0.250 0.750 0.500\nTl 0.750 0.250 0.500\nCd 0.000 0.000 0.000\nTe 0.386 0.386 0.210\nTe 0.824 0.824 0.210\nTe 0.176 0.614 0.790\nTe 0.614 0.176 0.790"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: MgGeN2.\nThe space group number is: 33.\nThe infrared (IR) spectrum shows main peaks at: 462 cm-1(0.52), 503 cm-1(0.72), 563 cm-1(1.0), 593 cm-1(0.77), 673 cm-1(0.32), 704 cm-1(0.28).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-10179", "output": "5.22 5.55 6.65\n90 90 90\nMg 0.001 0.585 0.877\nMg 0.501 0.915 0.377\nMg 0.501 0.415 0.123\nMg 0.001 0.085 0.623\nGe 0.007 0.074 0.126\nGe 0.507 0.926 0.874\nGe 0.507 0.426 0.626\nGe 0.007 0.574 0.374\nN 0.404 0.599 0.858\nN 0.904 0.401 0.142\nN 0.904 0.901 0.358\nN 0.404 0.099 0.642\nN 0.368 0.562 0.392\nN 0.368 0.062 0.108\nN 0.868 0.938 0.892\nN 0.868 0.438 0.608"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnTe.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1198", "output": "4.36 4.36 4.36\n60 60 60\nZn 0.000 0.000 0.000\nTe 0.250 0.250 0.250"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2CeO3.\nThe space group number is: 65.\nThe infrared (IR) spectrum shows main peaks at: 20 cm-1(0.08), 111 cm-1(0.18), 251 cm-1(0.21), 352 cm-1(0.82), 442 cm-1(1.0), 492 cm-1(0.58).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49838", "output": "4.51 5.26 3.54\n90 90 64\nLi 0.655 0.689 0.500\nLi 0.345 0.311 0.500\nCe 0.000 0.000 0.000\nO 0.146 0.708 0.500\nO 0.854 0.292 0.500\nO 0.500 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Cu3TeS3Cl.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 181 cm-1(1.0), 302 cm-1(0.44).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-34704", "output": "5.48 5.48 5.48\n85 85 85\nCu 0.770 0.770 0.196\nCu 0.770 0.196 0.770\nCu 0.196 0.770 0.770\nTe 0.255 0.255 0.255\nS 0.471 0.972 0.972\nS 0.972 0.471 0.972\nS 0.972 0.972 0.471\nCl 0.568 0.568 0.568"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlAgO2.\nThe space group number is: 160.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(0.08), 392 cm-1(0.17), 472 cm-1(1.0), 583 cm-1(0.44), 653 cm-1(0.19).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-79227", "output": "2.88 2.88 6.32\n76 76 60\nAl 0.002 0.002 0.994\nAg 0.839 0.839 0.484\nO 0.720 0.720 0.840\nO 0.280 0.280 0.160"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sr2H6Ru.\nThe space group number is: 225.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.17), 1447 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3732", "output": "5.37 5.37 5.37\n60 60 60\nSr 0.750 0.750 0.750\nSr 0.250 0.250 0.250\nH 0.229 0.771 0.771\nH 0.229 0.229 0.771\nH 0.229 0.771 0.229\nH 0.771 0.229 0.229\nH 0.771 0.771 0.229\nH 0.771 0.229 0.771\nRu 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbErO2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 332 cm-1(0.34).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-1546", "output": "6.80 6.80 6.80\n29 29 29\nRb 0.000 0.000 0.000\nEr 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: K2AgAs.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(1.0), 131 cm-1(0.69), 181 cm-1(0.93), 211 cm-1(0.38).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2610", "output": "6.03 6.34 6.34\n103 90 90\nK 0.250 0.684 0.029\nK 0.750 0.316 0.971\nK 0.250 0.029 0.684\nK 0.750 0.971 0.316\nAg 0.500 0.500 0.500\nAg 0.000 0.500 0.500\nAs 0.750 0.764 0.764\nAs 0.250 0.236 0.236"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SiO2.\nThe space group number is: 40.\nThe infrared (IR) spectrum shows main peaks at: 442 cm-1(0.27), 754 cm-1(0.09), 1045 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22575", "output": "5.07 5.07 8.33\n90 90 121\nSi 0.340 0.669 0.063\nSi 0.669 0.340 0.563\nSi 0.340 0.669 0.437\nSi 0.669 0.340 0.937\nO 0.612 0.612 0.000\nO 0.460 0.034 0.454\nO 0.568 0.257 0.750\nO 0.034 0.460 0.546\nO 0.257 0.568 0.250\nO 0.034 0.460 0.954\nO 0.612 0.612 0.500\nO 0.460 0.034 0.046"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMgP3O9.\nThe space group number is: 188.\nThe infrared (IR) spectrum shows main peaks at: 302 cm-1(0.17), 382 cm-1(0.18), 462 cm-1(0.27), 724 cm-1(0.38), 985 cm-1(1.0), 1055 cm-1(0.21), 1196 cm-1(0.6).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-49179", "output": "6.64 6.64 9.86\n90 90 120\nK 0.667 0.333 0.500\nK 0.667 0.333 0.000\nMg 0.333 0.667 0.500\nMg 0.333 0.667 0.000\nP 0.715 0.773 0.250\nP 0.227 0.285 0.750\nP 0.227 0.942 0.250\nP 0.058 0.773 0.750\nP 0.058 0.285 0.250\nP 0.715 0.942 0.750\nO 0.077 0.669 0.620\nO 0.239 0.191 0.250\nO 0.951 0.761 0.250\nO 0.809 0.049 0.250\nO 0.809 0.761 0.750\nO 0.951 0.191 0.750\nO 0.239 0.049 0.750\nO 0.077 0.669 0.880\nO 0.592 0.669 0.380\nO 0.077 0.408 0.120\nO 0.592 0.669 0.120\nO 0.331 0.923 0.120\nO 0.331 0.408 0.880\nO 0.331 0.923 0.380\nO 0.331 0.408 0.620\nO 0.077 0.408 0.380\nO 0.592 0.923 0.880\nO 0.592 0.923 0.620"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TaTl3S4.\nThe space group number is: 217.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.49), 161 cm-1(0.34), 392 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2592", "output": "6.69 6.69 6.69\n109 109 109\nTa 0.000 0.000 0.000\nTl 0.500 0.000 0.500\nTl 0.500 0.500 -0.000\nTl -0.000 0.500 0.500\nS -0.000 -0.000 0.657\nS -0.000 0.657 -0.000\nS 0.657 0.000 0.000\nS 0.343 0.343 0.343"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: PrI3.\nThe space group number is: 194.\nThe infrared (IR) spectrum shows main peaks at: 111 cm-1(1.0), 151 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33803", "output": "10.49 10.49 4.17\n90 90 120\nPr 0.333 0.667 0.750\nPr 0.667 0.333 0.250\nI 0.203 0.405 0.250\nI 0.595 0.797 0.250\nI 0.203 0.797 0.250\nI 0.797 0.595 0.750\nI 0.405 0.203 0.750\nI 0.797 0.203 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMnPH2O5.\nThe space group number is: 31.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.18), 201 cm-1(0.23), 251 cm-1(0.13), 302 cm-1(0.14), 322 cm-1(0.14), 523 cm-1(0.24), 573 cm-1(0.24), 804 cm-1(0.27), 864 cm-1(1.0), 955 cm-1(0.8), 1045 cm-1(0.64), 1538 cm-1(0.43).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-55806", "output": "4.86 5.70 8.32\n90 90 90\nK 0.628 0.500 0.458\nK 0.128 0.000 0.542\nMn 0.523 0.500 0.020\nMn 0.023 0.000 0.980\nP 0.083 0.500 0.779\nP 0.583 0.000 0.221\nH 0.073 0.361 0.202\nH 0.573 0.139 0.798\nH 0.073 0.639 0.202\nH 0.573 0.861 0.798\nO 0.725 0.782 0.138\nO 0.194 0.500 0.214\nO 0.694 0.000 0.786\nO 0.272 0.000 0.185\nO 0.772 0.500 0.815\nO 0.635 0.000 0.402\nO 0.135 0.500 0.598\nO 0.725 0.218 0.138\nO 0.225 0.282 0.862\nO 0.225 0.718 0.862"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HgAs2O6.\nThe space group number is: 162.\nThe infrared (IR) spectrum shows main peaks at: 322 cm-1(0.34), 492 cm-1(1.0), 603 cm-1(0.36).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-61150", "output": "4.96 4.96 5.04\n90 90 120\nHg 0.000 0.000 0.000\nAs 0.667 0.333 0.500\nAs 0.333 0.667 0.500\nO -0.000 0.380 0.707\nO 0.380 -0.000 0.707\nO 0.620 0.620 0.707\nO 0.620 0.000 0.293\nO 0.000 0.620 0.293\nO 0.380 0.380 0.293"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Sb2S3.\nThe space group number is: 62.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.19), 80 cm-1(0.45), 111 cm-1(1.0), 201 cm-1(0.26), 241 cm-1(0.19), 312 cm-1(0.08).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4285", "output": "3.89 11.20 11.47\n90 90 90\nSb 0.750 0.965 0.350\nSb 0.250 0.035 0.650\nSb 0.250 0.465 0.150\nSb 0.750 0.535 0.850\nSb 0.250 0.673 0.474\nSb 0.750 0.327 0.526\nSb 0.750 0.173 0.026\nSb 0.250 0.827 0.974\nS 0.750 0.308 0.208\nS 0.250 0.692 0.792\nS 0.750 0.625 0.050\nS 0.250 0.375 0.950\nS 0.250 0.125 0.450\nS 0.250 0.441 0.624\nS 0.750 0.941 0.876\nS 0.250 0.059 0.124\nS 0.750 0.192 0.708\nS 0.750 0.559 0.376\nS 0.750 0.875 0.550\nS 0.250 0.808 0.292"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbNO3.\nThe space group number is: 167.\nThe infrared (IR) spectrum shows main peaks at: 1327 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22548", "output": "9.20 5.97 5.97\n60 49 49\nRb 0.250 0.500 0.500\nRb 0.750 0.500 0.500\nN 0.000 0.000 0.000\nN 0.500 -0.000 0.000\nO -0.000 0.212 0.000\nO 0.000 -0.000 0.788\nO 0.500 0.000 0.212\nO 0.500 0.788 -0.000\nO 0.500 0.212 0.788\nO 0.000 0.788 0.212"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbPbCl3.\nThe space group number is: 6.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.21), 151 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36966", "output": "5.66 5.63 5.68\n90 91 89\nRb 0.071 0.000 0.956\nPb 0.489 0.500 0.499\nCl 0.433 0.000 0.477\nCl 0.984 0.500 0.556\nCl 0.463 0.500 0.001"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AlSeBr7.\nThe space group number is: 7.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.21), 241 cm-1(0.27), 372 cm-1(1.0), 392 cm-1(0.83).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5656", "output": "7.14 6.67 13.02\n90 102 90\nAl 0.679 0.000 0.341\nAl 0.679 -0.000 0.841\nSe 0.007 0.598 0.491\nSe 0.007 0.402 0.991\nBr 0.452 0.832 0.216\nBr 0.452 0.168 0.716\nBr 0.639 0.344 0.328\nBr 0.639 0.656 0.828\nBr 0.664 0.875 0.506\nBr 0.664 0.125 0.006\nBr -0.015 0.073 0.815\nBr 0.951 0.624 0.123\nBr 0.206 0.836 0.601\nBr 0.206 0.164 0.101\nBr 0.253 0.426 0.429\nBr 0.951 0.376 0.623\nBr 0.253 0.574 0.929\nBr -0.015 0.927 0.315"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: FeHO2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 533 cm-1(0.34), 663 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30365", "output": "2.90 2.90 4.45\n90 89 120\nFe 1.000 0.000 0.996\nH 0.667 0.333 0.540\nO 0.333 0.667 0.193\nO 0.667 0.333 0.762"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SnHgF6.\nThe space group number is: 148.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.14), 191 cm-1(0.12), 261 cm-1(0.32), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-31167", "output": "5.92 5.92 5.92\n52 52 52\nSn 0.000 0.000 0.000\nHg 0.500 0.500 0.500\nF 0.059 0.395 0.775\nF 0.395 0.775 0.059\nF 0.775 0.059 0.395\nF 0.225 0.941 0.605\nF 0.605 0.225 0.941\nF 0.941 0.605 0.225"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AcBrO.\nThe space group number is: 129.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.1), 281 cm-1(1.0), 422 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4128", "output": "4.31 4.31 7.51\n90 90 90\nAc 0.000 0.500 0.833\nAc 0.500 0.000 0.167\nBr 0.500 0.000 0.634\nBr 0.000 0.500 0.366\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: Te2MoW3Se4S2.\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-28931", "output": "3.34 3.34 35.15\n89 90 120\nTe 0.333 0.667 0.331\nTe 0.333 0.667 0.223\nMo 0.667 0.333 0.277\nW 0.333 0.667 0.085\nW 0.333 0.666 0.476\nW 0.667 0.333 0.664\nSe 0.333 0.667 0.712\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.524\nSe 0.333 0.667 0.616\nS 0.667 0.333 0.042\nS 0.667 0.333 0.129"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Te6MoW3Se2.\nThe space group number is: 156.\nThe infrared (IR) spectrum shows main peaks at: 191 cm-1(0.92), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28850", "output": "3.50 3.50 36.99\n90 90 120\nTe 0.333 0.667 0.336\nTe 0.333 0.667 0.705\nTe 0.667 0.333 0.042\nTe 0.667 0.333 0.141\nTe 0.333 0.667 0.236\nTe 0.333 0.667 0.605\nMo 0.667 0.333 0.286\nW 0.333 0.667 0.091\nW 0.333 0.667 0.470\nW 0.667 0.333 0.655\nSe 0.667 0.333 0.427\nSe 0.667 0.333 0.514"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiZnBi2O6.\nThe space group number is: 99.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.15), 281 cm-1(1.0), 352 cm-1(0.87), 392 cm-1(0.71), 603 cm-1(0.9), 874 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-30566", "output": "3.78 3.78 9.70\n90 90 90\nTi 0.500 0.500 0.788\nZn 0.500 0.500 0.264\nBi 0.000 0.000 0.473\nBi 0.000 0.000 0.003\nO 0.500 0.500 0.610\nO 0.000 0.500 0.348\nO 0.500 0.000 0.848\nO 0.500 0.000 0.348\nO 0.500 0.500 0.061\nO 0.000 0.500 0.848"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbAuO2.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 543 cm-1(1.0), 573 cm-1(0.29).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2577", "output": "4.49 6.11 6.61\n90 109 90\nRb 0.296 0.750 0.592\nRb 0.704 0.250 0.408\nAu 0.997 0.250 0.994\nAu 0.003 0.750 0.006\nO 0.893 0.505 0.785\nO 0.107 0.495 0.215\nO 0.893 0.995 0.785\nO 0.107 0.005 0.215"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: ZnI2O6.\nThe space group number is: 4.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.16), 312 cm-1(0.22), 362 cm-1(0.17), 402 cm-1(0.2), 653 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12519", "output": "5.53 5.02 9.49\n90 90 90\nZn 0.233 0.925 0.745\nZn 0.767 0.425 0.255\nI 0.262 0.483 0.068\nI 0.738 0.983 0.932\nI 0.266 -0.005 0.400\nI 0.734 0.495 0.600\nO 0.463 0.649 0.199\nO 0.537 0.149 0.801\nO 0.347 0.701 0.920\nO 0.653 0.201 0.080\nO 0.094 0.201 0.273\nO 0.855 0.637 0.435\nO 0.145 0.137 0.565\nO 0.016 0.162 0.880\nO 0.554 0.183 0.398\nO 0.446 0.683 0.602\nO 0.906 0.701 0.727\nO 0.984 0.662 0.120"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BiF4.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(1.0), 201 cm-1(0.36), 261 cm-1(0.48), 291 cm-1(0.36), 412 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-11572", "output": "5.36 5.36 5.13\n106 106 89\nBi -0.001 0.501 0.001\nBi 0.498 0.002 0.001\nF 0.771 0.738 0.762\nF 0.763 0.730 0.241\nF 0.368 0.405 0.243\nF 0.238 0.869 0.257\nF 0.096 0.132 0.759\nF 0.235 0.601 0.760\nF 0.632 0.263 0.746\nF 0.899 0.266 0.243"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: AgN3.\nThe space group number is: 72.\nThe infrared (IR) spectrum shows main peaks at: 70 cm-1(0.26), 90 cm-1(0.26), 171 cm-1(0.39), 583 cm-1(0.07).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29665", "output": "5.09 5.09 5.09\n108 105 114\nAg 0.500 0.750 0.250\nAg 0.500 0.250 0.750\nN 0.289 0.171 0.118\nN 0.711 0.829 0.882\nN 0.053 0.671 0.382\nN 0.000 0.500 0.500\nN 0.947 0.329 0.618\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaAlF4.\nThe space group number is: 123.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.25), 332 cm-1(1.0), 603 cm-1(0.84), 693 cm-1(0.75).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-58373", "output": "3.60 3.60 6.13\n90 90 90\nNa 0.000 0.000 0.000\nAl 0.500 0.500 0.500\nF 0.500 0.000 0.500\nF 0.000 0.500 0.500\nF 0.500 0.500 0.206\nF 0.500 0.500 0.794"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NdTe3.\nThe space group number is: 63.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.65), 121 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-4240", "output": "4.40 4.40 13.38\n90 99 90\nNd 0.752 0.250 0.662\nNd 0.091 0.750 0.338\nTe 0.494 0.750 0.144\nTe 0.350 0.250 0.856\nTe 0.216 0.750 0.589\nTe 0.627 0.250 0.411\nTe 0.994 0.250 0.144\nTe 0.850 0.750 0.856"}, {"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(0.46), 231 cm-1(1.0), 261 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28913", "output": "3.45 3.45 38.81\n90 90 119\nTe 0.333 0.667 0.330\nTe 0.333 0.667 0.705\nTe 0.333 0.667 0.234\nTe 0.333 0.667 0.609\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 0.667 0.333 0.052\nSe 0.667 0.333 0.428\nSe 0.667 0.333 0.136\nSe 0.667 0.333 0.512"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SbS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 251 cm-1(0.15).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8396", "output": "5.39 5.39 7.04\n112 112 89\nSb 0.250 0.750 0.500\nSb 0.000 0.000 0.000\nS 0.838 0.875 0.250\nS 0.625 0.162 0.750\nS 0.412 0.375 0.250\nS 0.125 0.588 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P.\nThe space group number is: 64.\nThe infrared (IR) spectrum shows main peaks at: 101 cm-1(0.13), 452 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-26", "output": "5.61 5.61 4.47\n90 90 34\nP 0.101 0.101 0.082\nP 0.601 0.601 0.418\nP 0.399 0.399 0.582\nP 0.899 0.899 0.918"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Nb3TeI7.\nThe space group number is: 186.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.22), 171 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5713", "output": "7.70 7.70 13.99\n90 90 120\nNb 0.868 0.132 0.250\nNb 0.735 0.868 0.750\nNb 0.132 0.265 0.750\nNb 0.868 0.735 0.250\nNb 0.265 0.132 0.250\nNb 0.132 0.868 0.750\nTe 0.000 0.000 0.100\nTe 0.000 0.000 0.600\nI 0.498 0.997 0.138\nI 0.502 0.003 0.638\nI 0.997 0.498 0.638\nI 0.498 0.502 0.138\nI 0.831 0.169 0.882\nI 0.661 0.831 0.382\nI 0.169 0.831 0.382\nI 0.831 0.661 0.882\nI 0.339 0.169 0.882\nI 0.003 0.502 0.138\nI 0.333 0.667 0.857\nI 0.667 0.333 0.357\nI 0.169 0.339 0.382\nI 0.502 0.498 0.638"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4CN5Cl.\nThe space group number is: 9.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.17), 503 cm-1(0.09), 643 cm-1(0.63), 693 cm-1(0.14), 1296 cm-1(0.16), 1477 cm-1(0.97), 1638 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-52835", "output": "5.97 5.97 9.59\n87 92 48\nH 0.323 0.966 0.054\nH 0.034 0.677 0.554\nH 0.522 0.930 0.911\nH 0.070 0.478 0.411\nH 0.820 0.488 0.804\nH 0.512 0.180 0.304\nH 0.754 0.237 0.821\nH 0.763 0.246 0.321\nC 0.517 0.597 0.941\nC 0.403 0.483 0.441\nN 0.577 0.283 0.351\nN 0.717 0.423 0.851\nN 0.140 0.569 0.466\nN 0.431 0.860 0.966\nN 0.211 0.045 0.624\nN 0.403 0.484 0.007\nN 0.339 0.833 0.566\nN 0.167 0.661 0.066\nN 0.516 0.597 0.507\nN 0.955 0.789 0.124\nCl 0.834 0.855 0.747\nCl 0.145 0.166 0.247"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RuC.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 563 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-36402", "output": "3.22 3.22 3.22\n60 60 60\nRu 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: PbI2.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(1.0), 111 cm-1(0.14).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-29322", "output": "14.37 14.37 14.37\n18 18 18\nPb 0.000 0.000 0.000\nPb 0.500 0.500 0.500\nI 0.122 0.122 0.122\nI 0.878 0.878 0.878\nI 0.289 0.289 0.289\nI 0.711 0.711 0.711"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Be2NbRh.\nThe space group number is: 216.\nThe infrared (IR) spectrum shows main peaks at: 201 cm-1(1.0), 382 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-64991", "output": "4.17 4.17 4.17\n120 120 89\nBe 0.000 0.000 0.000\nBe 0.250 0.750 0.500\nNb 0.500 0.500 0.000\nRh 0.750 0.250 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NbCl2O.\nThe space group number is: 5.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.13), 513 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28451", "output": "3.93 6.72 6.76\n105 90 106\nNb 0.964 0.999 0.720\nNb 0.964 0.001 0.280\nCl 0.869 0.726 0.930\nCl 0.143 0.274 0.070\nCl 0.842 0.683 0.416\nCl 0.159 0.317 0.584\nO 0.492 0.997 0.727\nO 0.495 0.003 0.273"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: InAs.\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-36119", "output": "4.35 4.35 7.16\n90 90 119\nIn 0.667 0.333 0.499\nIn 0.333 0.667 0.999\nAs 0.667 0.333 0.125\nAs 0.333 0.667 0.625"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: HfNiSn.\nThe space group number is: 216.\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-40743", "output": "4.31 4.31 4.31\n60 60 60\nHf 0.000 0.000 0.000\nNi 0.250 0.250 0.250\nSn 0.500 0.500 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Rb4CO4.\nThe space group number is: 38.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.18), 201 cm-1(0.13), 583 cm-1(0.05), 854 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51902", "output": "5.92 5.92 5.96\n90 90 116\nRb -0.067 0.067 0.266\nRb 0.435 0.064 0.000\nRb -0.064 0.565 0.000\nRb -0.067 0.067 0.734\nC 0.641 0.359 0.500\nO 0.563 0.437 0.300\nO 0.542 0.088 0.500\nO 0.912 0.458 0.500\nO 0.563 0.437 0.700"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: KMnAg3C6N6.\nThe space group number is: 149.\nThe infrared (IR) spectrum shows main peaks at: 50 cm-1(0.14), 90 cm-1(0.13), 161 cm-1(0.8), 211 cm-1(0.33), 251 cm-1(1.0), 281 cm-1(0.77), 392 cm-1(0.46), 503 cm-1(0.13).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54955", "output": "6.71 6.71 7.66\n90 90 120\nK 0.667 0.333 0.000\nMn 0.000 0.000 0.000\nAg 0.012 0.506 0.500\nAg 0.494 0.988 0.500\nAg 0.494 0.506 0.500\nC 0.659 0.991 0.724\nC 0.331 0.341 0.724\nC 0.009 0.341 0.276\nC 0.659 0.669 0.276\nC 0.009 0.669 0.724\nC 0.331 0.991 0.276\nN 0.225 0.995 0.156\nN 0.005 0.230 0.156\nN 0.770 0.995 0.844\nN 0.005 0.775 0.844\nN 0.770 0.775 0.156\nN 0.225 0.230 0.844"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: LiHO.\nThe space group number is: 12.\nThe infrared (IR) spectrum shows main peaks at: 392 cm-1(1.0), 472 cm-1(0.55), 533 cm-1(0.27).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-54760", "output": "3.51 3.51 4.28\n89 90 89\nLi 0.445 0.555 0.016\nLi 0.945 0.055 0.016\nH 0.947 0.553 0.445\nH 0.444 0.056 0.588\nO 0.946 0.554 0.217\nO 0.445 0.055 0.815"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TlS.\nThe space group number is: 140.\nThe infrared (IR) spectrum shows main peaks at: 121 cm-1(0.61), 181 cm-1(1.0), 231 cm-1(0.47).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8034", "output": "6.54 6.54 6.54\n106 106 115\nTl 0.250 0.250 0.000\nTl 0.750 0.750 -0.000\nTl 0.750 0.250 0.500\nTl 0.250 0.750 0.500\nS 0.675 0.175 0.851\nS 0.175 0.325 0.500\nS 0.825 0.675 0.500\nS 0.325 0.825 0.149"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: NaZnAs.\nThe space group number is: 129.\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-3216", "output": "4.18 4.18 7.08\n90 90 90\nNa 0.000 0.500 0.649\nNa 0.500 0.000 0.351\nZn 0.500 0.500 0.000\nZn 0.000 0.000 0.000\nAs 0.500 0.000 0.779\nAs 0.000 0.500 0.221"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: BaCd2P2.\nThe space group number is: 164.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(0.47), 211 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2760", "output": "4.45 4.45 7.59\n90 90 120\nBa 0.000 0.000 0.000\nCd 0.333 0.667 0.632\nCd 0.667 0.333 0.368\nP 0.333 0.667 0.265\nP 0.667 0.333 0.735"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Al2O3.\nThe space group number is: 43.\nThe infrared (IR) spectrum shows main peaks at: 211 cm-1(0.42), 241 cm-1(0.39), 291 cm-1(0.79), 332 cm-1(0.31), 362 cm-1(1.0), 402 cm-1(0.62), 563 cm-1(0.27), 613 cm-1(0.29), 673 cm-1(0.36), 754 cm-1(0.33).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-51662", "output": "2.75 4.74 6.97\n86 101 106\nAl 0.034 0.990 0.004\nAl 0.680 0.490 0.296\nAl 0.190 0.510 0.796\nAl 0.044 0.009 0.504\nO 0.319 0.750 0.400\nO 0.056 0.215 0.242\nO 0.748 0.284 0.558\nO 0.569 0.250 0.900\nO 0.841 0.784 0.742\nO 0.464 0.715 0.058"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Mo3WSe4S4.\nThe space group number is: 8.\nThe infrared (IR) spectrum shows main peaks at: 281 cm-1(1.0), 352 cm-1(0.21).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-28781", "output": "3.26 3.26 25.70\n89 90 119\nMo 0.334 0.669 0.996\nMo 0.332 0.663 0.505\nMo 0.665 0.330 0.255\nW 0.669 0.337 0.746\nSe 0.332 0.664 0.321\nSe 0.668 0.336 0.930\nSe 0.668 0.336 0.063\nSe 0.332 0.664 0.189\nS 0.335 0.671 0.807\nS 0.665 0.330 0.445\nS 0.665 0.330 0.565\nS 0.335 0.671 0.686"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: RbFeSe2O8.\nThe space group number is: 150.\nThe infrared (IR) spectrum shows main peaks at: 221 cm-1(0.22), 302 cm-1(0.1), 382 cm-1(0.23), 704 cm-1(1.0), 864 cm-1(0.17).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-12634", "output": "5.04 5.04 8.55\n90 90 120\nRb 0.000 0.000 0.000\nFe 0.000 0.000 0.500\nSe 0.667 0.333 0.283\nSe 0.333 0.667 0.717\nO 0.717 0.673 0.346\nO 0.956 0.283 0.346\nO 0.327 0.044 0.346\nO 0.673 0.717 0.654\nO 0.333 0.667 0.910\nO 0.667 0.333 0.090\nO 0.044 0.327 0.654\nO 0.283 0.956 0.654"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: H4BrN.\nThe space group number is: 215.\nThe infrared (IR) spectrum shows main peaks at: 171 cm-1(1.0), 1417 cm-1(0.91).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-22541", "output": "4.00 4.00 4.00\n90 90 90\nH 0.151 0.151 0.849\nH 0.151 0.849 0.151\nH 0.849 0.151 0.151\nH 0.849 0.849 0.849\nBr 0.500 0.500 0.500\nN 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: P2Os.\nThe space group number is: 58.\nThe infrared (IR) spectrum shows main peaks at: 241 cm-1(1.0), 281 cm-1(0.64), 342 cm-1(0.78).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-2172", "output": "2.97 5.15 5.96\n90 90 90\nP 0.500 0.337 0.873\nP 0.500 0.663 0.127\nP 0.000 0.163 0.373\nP 0.000 0.837 0.627\nOs 0.500 0.500 0.500\nOs 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: TiS2.\nThe space group number is: 122.\nThe infrared (IR) spectrum shows main peaks at: 362 cm-1(1.0), 412 cm-1(0.24).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-8399", "output": "5.42 5.42 6.35\n115 115 90\nTi 0.250 0.750 0.500\nTi 0.000 0.000 0.000\nS 0.881 0.875 0.250\nS 0.625 0.119 0.750\nS 0.369 0.375 0.250\nS 0.125 0.631 0.750"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Zn2GeS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 231 cm-1(0.35), 291 cm-1(1.0), 342 cm-1(0.48).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-53602", "output": "5.45 5.45 6.35\n115 115 89\nZn 0.998 -0.000 -0.001\nZn 0.498 0.500 0.999\nGe 0.248 0.750 0.499\nS 0.614 0.115 0.731\nS 0.115 0.616 0.731\nS 0.883 0.883 0.267\nS 0.382 0.384 0.267"}, {"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-182", "output": "3.10 3.10 15.22\n90 90 120\nSi 0.333 0.667 0.167\nSi 0.667 0.333 0.667\nSi 0.667 0.333 0.334\nSi 0.333 0.667 0.834\nSi 0.000 0.000 0.500\nSi 0.000 0.000 0.000\nC 0.000 0.000 0.126\nC 0.000 0.000 0.626\nC 0.333 0.667 0.292\nC 0.667 0.333 0.792\nC 0.667 0.333 0.458\nC 0.333 0.667 0.958"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: SeI2.\nThe space group number is: 136.\nThe infrared (IR) spectrum shows main peaks at: 40 cm-1(0.18), 111 cm-1(1.0), 191 cm-1(0.23).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-33798", "output": "7.98 7.98 3.91\n90 90 90\nSe 0.000 0.000 0.000\nSe 0.500 0.500 0.500\nI 0.318 0.318 0.000\nI 0.682 0.682 0.000\nI 0.818 0.182 0.500\nI 0.182 0.818 0.500"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li2SiSnS4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 30 cm-1(0.19), 191 cm-1(0.27), 392 cm-1(0.69), 492 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-35221", "output": "5.97 5.97 5.97\n99 114 114\nLi 0.500 0.250 0.750\nLi 0.500 0.750 0.250\nSi 0.000 0.500 0.500\nSn 0.000 0.000 0.000\nS 0.614 0.465 0.465\nS -0.000 0.535 0.148\nS 0.000 0.148 0.535\nS 0.386 0.852 0.852"}, {"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-254", "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: Ti2Te2P.\nThe space group number is: 166.\nThe infrared (IR) spectrum shows main peaks at: 151 cm-1(0.09), 362 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-16763", "output": "9.87 9.87 9.87\n21 21 21\nTi 0.379 0.379 0.379\nTi 0.621 0.621 0.621\nTe 0.775 0.775 0.775\nTe 0.225 0.225 0.225\nP 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3IO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 131 cm-1(0.57), 231 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3969", "output": "5.28 5.28 5.28\n90 90 90\nK 0.500 0.000 0.000\nK 0.000 0.000 0.500\nK 0.000 0.500 0.000\nI 0.500 0.500 0.500\nO 0.000 0.000 0.000"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: K3MnO4.\nThe space group number is: 121.\nThe infrared (IR) spectrum shows main peaks at: 60 cm-1(0.1), 221 cm-1(0.07), 734 cm-1(1.0).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-3369", "output": "5.76 5.76 5.76\n106 111 111\nK 0.500 0.750 0.250\nK 0.500 0.250 0.750\nK 0.000 0.500 0.500\nMn 0.000 0.000 0.000\nO 0.693 0.987 0.987\nO 0.000 0.013 0.706\nO -0.000 0.706 0.013\nO 0.307 0.294 0.294"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: CeSe2.\nThe space group number is: 5.\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-78848", "output": "4.04 4.04 24.59\n91 91 120\nCe 0.070 0.930 -0.000\nSe 0.762 0.288 0.069\nSe 0.712 0.238 0.931"}, {"instruction": "Below is a description of a material.", "input": "The chemical formula is: Li3ClO.\nThe space group number is: 221.\nThe infrared (IR) spectrum shows main peaks at: 161 cm-1(0.33), 372 cm-1(1.0), 553 cm-1(0.25).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-38000", "output": "3.85 3.85 3.85\n90 90 90\nLi 0.000 0.500 0.500\nLi 0.500 0.000 0.500\nLi 0.500 0.500 0.000\nCl 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: Hf3Te2.\nThe space group number is: 139.\nThe infrared (IR) spectrum shows main peaks at: 90 cm-1(0.81), 131 cm-1(1.0), 151 cm-1(0.68).\nGenerate atomic structure description with lattice lengths, angles, coordinates and atom types.", "id": "JVASP-5599", "output": "3.70 3.70 9.54\n101 101 90\nHf 0.408 0.408 0.815\nHf 0.592 0.592 0.185\nHf 0.000 0.000 0.000\nTe 0.834 0.834 0.669\nTe 0.166 0.166 0.331"}]