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{
"id": "mp-556869",
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{
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"structure_string": "Ni2 F4\n1.0\n3.118153 0.000000 0.000000\n0.000000 4.644076 0.000000\n0.000000 0.000000 4.743565\nNi F\n2 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.288007 0.319894 F\n0.500000 0.211993 0.819894 F\n0.000000 0.711993 0.680106 F\n0.500000 0.788007 0.180106 F\n",
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{
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{
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"structure_string": "Ti5 Re24\n1.0\n-4.826369 4.826369 4.826369\n4.826369 -4.826369 4.826369\n4.826369 4.826369 -4.826369\nTi Re\n5 24\ndirect\n0.000000 0.000000 0.000000 Ti\n0.632303 0.000000 0.000000 Ti\n0.000000 0.632303 0.000000 Ti\n0.000000 0.000000 0.632303 Ti\n0.367697 0.367697 0.367697 Ti\n0.398811 0.681503 0.000000 Re\n0.717308 0.318497 0.318497 Re\n0.398811 0.000000 0.681503 Re\n0.681503 0.398811 0.000000 Re\n0.000000 0.398811 0.681503 Re\n0.318497 0.717308 0.318497 Re\n0.318497 0.318497 0.717308 Re\n0.000000 0.681503 0.398811 Re\n0.681503 0.000000 0.398811 Re\n0.601189 0.601189 0.282692 Re\n0.282692 0.601189 0.601189 Re\n0.601189 0.282692 0.601189 Re\n0.374884 0.193189 0.000000 Re\n0.181695 0.806811 0.806811 Re\n0.374884 0.000000 0.193189 Re\n0.193189 0.374884 0.000000 Re\n0.000000 0.374884 0.193189 Re\n0.806811 0.181695 0.806811 Re\n0.806811 0.806811 0.181695 Re\n0.000000 0.193189 0.374884 Re\n0.193189 0.000000 0.374884 Re\n0.625116 0.625116 0.818305 Re\n0.818305 0.625116 0.625116 Re\n0.625116 0.818305 0.625116 Re\n",
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"density": 17.38569039787602,
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"volume": 449.6986251316847,
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"energy": -344.60316024,
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"spacegroup": 217
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{
"id": "mp-849514",
"created_at": "2022-09-04T14:48:25.550184Z",
"structure_string": "Li2 Mn6 B6 O18\n1.0\n-5.345748 0.000000 0.000000\n2.485785 5.400524 0.000000\n-0.026089 -0.888011 -12.813910\nLi Mn B O\n2 6 6 18\ndirect\n0.803346 0.932244 0.261719 Li\n0.196654 0.067756 0.738281 Li\n0.244655 0.857064 0.124411 Mn\n0.416486 0.434507 0.193021 Mn\n0.102070 0.782438 0.527981 Mn\n0.897930 0.217562 0.472019 Mn\n0.583514 0.565493 0.806979 Mn\n0.755345 0.142936 0.875589 Mn\n0.718543 0.797668 0.029292 B\n0.956812 0.565375 0.305025 B\n0.632178 0.915060 0.645020 B\n0.367822 0.084940 0.354980 B\n0.043188 0.434625 0.694975 B\n0.281457 0.202332 0.970708 B\n0.944342 0.747087 0.026025 O\n0.593908 0.806815 0.123933 O\n0.405547 0.184644 0.063966 O\n0.116974 0.574870 0.218110 O\n0.725776 0.601801 0.303131 O\n0.063429 0.533164 0.403080 O\n0.779382 0.925662 0.553658 O\n0.235257 0.087004 0.262560 O\n0.375163 0.918183 0.643811 O\n0.624837 0.081817 0.356189 O\n0.764743 0.912996 0.737440 O\n0.220618 0.074338 0.446342 O\n0.936571 0.466836 0.596920 O\n0.274224 0.398199 0.696869 O\n0.883026 0.425130 0.781890 O\n0.594453 0.815356 0.936034 O\n0.406092 0.193185 0.876067 O\n0.055658 0.252913 0.973975 O\n",
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"formula_full": "Li2 Mn6 B6 O18",
"formula_reduced": "LiMn3(BO3)3",
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{
"id": "mp-1001615",
"created_at": "2022-09-04T14:48:25.555580Z",
"structure_string": "Li1 Zr1 Se2\n1.0\n1.870486 -3.239777 0.000000\n1.870486 3.239777 0.000000\n0.000000 0.000000 6.701612\nLi Zr Se\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.666667 0.333333 0.746152 Se\n0.333333 0.666667 0.253848 Se\n",
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"formula_full": "Li1 Zr1 Se2",
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{
"id": "mp-1226867",
"created_at": "2022-09-04T14:48:25.579568Z",
"structure_string": "Cd1 Cu2 Sn3 S8\n1.0\n6.507872 -3.752655 0.000000\n6.507872 3.752655 0.000000\n4.343966 0.000000 6.129011\nCd Cu Sn S\n1 2 3 8\ndirect\n0.500000 0.500000 0.500000 Cd\n0.882779 0.882779 0.882779 Cu\n0.117221 0.117221 0.117221 Cu\n0.500000 0.000000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.249115 0.249115 0.739028 S\n0.739028 0.249115 0.249115 S\n0.750885 0.260972 0.750885 S\n0.750522 0.750522 0.750522 S\n0.750885 0.750885 0.260972 S\n0.260972 0.750885 0.750885 S\n0.249115 0.739028 0.249115 S\n0.249478 0.249478 0.249478 S\n",
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{
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"structure_string": "Li2 Sb2 P4 O14\n1.0\n6.803903 0.000000 0.000000\n0.721864 6.779209 0.000000\n2.808276 0.899159 6.189323\nLi Sb P O\n2 2 4 14\ndirect\n0.609075 0.185724 0.925153 Li\n0.390925 0.814276 0.074847 Li\n0.890055 0.298598 0.257679 Sb\n0.109945 0.701402 0.742321 Sb\n0.221155 0.161890 0.778108 P\n0.341159 0.387537 0.316413 P\n0.658841 0.612463 0.683587 P\n0.778845 0.838110 0.221892 P\n0.090035 0.011211 0.738632 O\n0.909965 0.988789 0.261368 O\n0.378924 0.071277 0.872234 O\n0.188617 0.255072 0.282455 O\n0.351069 0.290905 0.550548 O\n0.055748 0.318126 0.913380 O\n0.572713 0.355003 0.156296 O\n0.739885 0.398060 0.664349 O\n0.260115 0.601940 0.335651 O\n0.427287 0.644997 0.843704 O\n0.944252 0.681874 0.086620 O\n0.648931 0.709095 0.449452 O\n0.811383 0.744928 0.717545 O\n0.621076 0.928723 0.127766 O\n",
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{
"id": "mp-1517475",
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"structure_string": "Ba8 Tb4 Pr4 O24\n1.0\n9.003957 0.000000 0.000000\n-0.000000 9.003957 0.000000\n0.000000 -0.000000 9.003957\nBa Tb Pr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 -0.000000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Tb\n0.250000 0.750000 0.750000 Tb\n0.750000 0.250000 0.750000 Tb\n0.750000 0.750000 0.250000 Tb\n0.750000 0.750000 0.750000 Pr\n0.750000 0.250000 0.250000 Pr\n0.250000 0.750000 0.250000 Pr\n0.250000 0.250000 0.750000 Pr\n0.220568 0.283629 0.495143 O\n0.220568 0.716371 0.504857 O\n0.779432 0.283629 0.504857 O\n0.779432 0.716371 0.495143 O\n0.283629 0.495143 0.220568 O\n0.716371 0.504857 0.220568 O\n0.283629 0.504857 0.779432 O\n0.716371 0.495143 0.779432 O\n0.495143 0.220568 0.283629 O\n0.504857 0.220568 0.716371 O\n0.504857 0.779432 0.283629 O\n0.495143 0.779432 0.716371 O\n0.279432 0.216371 0.004857 O\n0.279432 0.783629 0.995143 O\n0.720568 0.216371 0.995143 O\n0.720568 0.783629 0.004857 O\n0.216371 0.004857 0.279432 O\n0.783629 0.995143 0.279432 O\n0.216371 0.995143 0.720568 O\n0.783629 0.004857 0.720568 O\n0.004857 0.279432 0.216371 O\n0.995143 0.279432 0.783629 O\n0.995143 0.720568 0.216371 O\n0.004857 0.720568 0.783629 O\n",
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{
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"structure_string": "Nb4 Si2 Te8\n1.0\n9.132038 0.261504 -0.807674\n0.168268 6.680371 0.887827\n-1.181827 0.238786 10.839046\nNb Si Te\n4 2 8\ndirect\n0.162245 0.847937 0.042867 Nb\n0.337755 0.152063 0.957133 Nb\n0.530497 0.818292 0.051832 Nb\n0.969503 0.181708 0.948168 Nb\n0.250000 0.500000 0.000000 Si\n0.750000 0.000000 0.000000 Si\n0.943490 0.574677 0.976209 Te\n0.380085 0.978836 0.225154 Te\n0.119915 0.021164 0.774846 Te\n0.556510 0.425323 0.023791 Te\n0.474101 0.985144 0.786002 Te\n0.728864 0.895638 0.259969 Te\n0.771136 0.104362 0.740031 Te\n0.025899 0.014856 0.213998 Te\n",
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