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{
"id": "mp-487",
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"structure_string": "Mn2 P8\n1.0\n-5.109771 0.000000 0.000000\n-0.382111 -5.823350 0.000000\n2.551794 1.920893 4.919642\nMn P\n2 8\ndirect\n0.001629 0.724039 0.215325 Mn\n0.998371 0.275961 0.784675 Mn\n0.442939 0.196856 0.045023 P\n0.557061 0.803144 0.954977 P\n0.449390 0.695162 0.510251 P\n0.550610 0.304838 0.489749 P\n0.126318 0.668749 0.880239 P\n0.873682 0.331251 0.119761 P\n0.881108 0.848962 0.577745 P\n0.118892 0.151038 0.422255 P\n",
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{
"id": "mp-1104815",
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"structure_string": "La1 Mg12\n1.0\n-5.182065 5.182065 2.968053\n5.182065 -5.182065 2.968053\n5.182065 5.182065 -2.968053\nLa Mg\n1 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.352625 0.352625 Mg\n0.000000 0.647375 0.647375 Mg\n0.647375 0.000000 0.647375 Mg\n0.352625 0.000000 0.352625 Mg\n0.500000 0.281946 0.781946 Mg\n0.500000 0.718054 0.218054 Mg\n0.718054 0.500000 0.218054 Mg\n0.281946 0.500000 0.781946 Mg\n",
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"formula_full": "La1 Mg12",
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{
"id": "mp-11054",
"created_at": "2022-09-04T14:46:01.401588Z",
"structure_string": "Rb16 Sn16\n1.0\n-5.969616 5.969616 9.767665\n5.969616 -5.969616 9.767665\n5.969616 5.969616 -9.767665\nRb Sn\n16 16\ndirect\n0.125000 0.237167 0.612167 Rb\n0.987167 0.875000 0.612167 Rb\n0.262833 0.375000 0.387833 Rb\n0.625000 0.512833 0.387833 Rb\n0.625000 0.012833 0.887833 Rb\n0.762833 0.375000 0.887833 Rb\n0.487167 0.875000 0.112167 Rb\n0.125000 0.737167 0.112167 Rb\n0.627719 0.627719 0.755438 Rb\n0.377719 0.122281 0.500000 Rb\n0.622281 0.877719 0.500000 Rb\n0.872281 0.872281 0.244562 Rb\n0.122281 0.622281 0.744562 Rb\n0.372281 0.127719 0.000000 Rb\n0.127719 0.372281 0.000000 Rb\n0.877719 0.377719 0.255438 Rb\n0.945886 0.117485 0.954174 Sn\n0.867485 0.413311 0.671600 Sn\n0.741711 0.195886 0.328400 Sn\n0.304114 0.758289 0.671600 Sn\n0.086689 0.632515 0.328400 Sn\n0.508289 0.336689 0.954174 Sn\n0.382515 0.554114 0.045826 Sn\n0.163311 0.991711 0.045826 Sn\n0.804114 0.132515 0.545826 Sn\n0.882515 0.836689 0.828400 Sn\n0.008289 0.054114 0.171600 Sn\n0.445886 0.491711 0.828400 Sn\n0.663311 0.617485 0.171600 Sn\n0.241711 0.913311 0.545826 Sn\n0.367485 0.695886 0.454174 Sn\n0.586689 0.258289 0.454174 Sn\n",
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"density": 3.896135578356101,
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"volume": 1392.3343543419296,
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"formula_full": "Rb16 Sn16",
"formula_reduced": "RbSn",
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"spacegroup": 142
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{
"id": "mp-1101843",
"created_at": "2022-09-04T14:44:29.239338Z",
"structure_string": "Pb4 O8\n1.0\n0.000000 0.000000 3.549705\n8.284695 0.000000 0.000000\n0.000000 5.745032 0.000000\nPb O\n4 8\ndirect\n0.250000 0.666055 0.363915 Pb\n0.250000 0.166055 0.136085 Pb\n0.750000 0.333945 0.636085 Pb\n0.750000 0.833945 0.863915 Pb\n0.250000 0.891591 0.112532 O\n0.250000 0.391591 0.387468 O\n0.750000 0.108409 0.887468 O\n0.750000 0.608409 0.612532 O\n0.750000 0.638665 0.130822 O\n0.750000 0.138665 0.369178 O\n0.250000 0.361335 0.869178 O\n0.250000 0.861335 0.630822 O\n",
"nsites": 12,
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"elements": [
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"density": 9.403874973521587,
"density_atomic": 0.07102643340964782,
"volume": 168.95118372042583,
"volume_molar": 8.478731749441875,
"formula_full": "Pb4 O8",
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"formula_anonymous": "AB2",
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"spacegroup": 62
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{
"id": "mp-651155",
"created_at": "2022-09-04T14:46:01.540336Z",
"structure_string": "Te16 I64\n1.0\n14.431409 0.000000 0.000000\n0.000000 11.619828 0.000000\n0.000000 3.184245 22.720555\nTe I\n16 64\ndirect\n0.369885 0.234627 0.830612 Te\n0.869885 0.765373 0.669388 Te\n0.861690 0.044504 0.810840 Te\n0.354070 0.827253 0.893499 Te\n0.645930 0.172747 0.106501 Te\n0.628741 0.639531 0.374199 Te\n0.145930 0.827253 0.393499 Te\n0.130115 0.234627 0.330612 Te\n0.128741 0.360469 0.125801 Te\n0.871259 0.639531 0.874199 Te\n0.854070 0.172747 0.606501 Te\n0.371259 0.360469 0.625801 Te\n0.638310 0.044504 0.310840 Te\n0.138310 0.955496 0.189160 Te\n0.361690 0.955496 0.689160 Te\n0.630115 0.765373 0.169388 Te\n0.243409 0.016460 0.801279 I\n0.748239 0.610020 0.256964 I\n0.482811 0.058030 0.906165 I\n0.506815 0.462637 0.350245 I\n0.239402 0.504259 0.560809 I\n0.737682 0.222514 0.825261 I\n0.006815 0.537363 0.149755 I\n0.523282 0.077354 0.406643 I\n0.743409 0.983540 0.698721 I\n0.017916 0.806637 0.274954 I\n0.756591 0.983540 0.198721 I\n0.983542 0.312975 0.537723 I\n0.001649 0.409665 0.345831 I\n0.741755 0.865354 0.883971 I\n0.017189 0.058030 0.406165 I\n0.471675 0.308016 0.527653 I\n0.742006 0.118520 0.514572 I\n0.242006 0.881480 0.985428 I\n0.028325 0.308016 0.027653 I\n0.493185 0.537363 0.649755 I\n0.498351 0.409665 0.845831 I\n0.982811 0.941970 0.593835 I\n0.011980 0.176149 0.215784 I\n0.748095 0.727220 0.578782 I\n0.237682 0.777486 0.674739 I\n0.251905 0.272780 0.421218 I\n0.993185 0.462637 0.850245 I\n0.757994 0.118520 0.014572 I\n0.248095 0.272780 0.921218 I\n0.740467 0.352676 0.632817 I\n0.758245 0.865354 0.383971 I\n0.971675 0.691984 0.972347 I\n0.511980 0.823851 0.284216 I\n0.517189 0.941970 0.093835 I\n0.516458 0.312975 0.037723 I\n0.258245 0.134646 0.116029 I\n0.482084 0.806637 0.774954 I\n0.759533 0.352676 0.132817 I\n0.260598 0.504259 0.060809 I\n0.483542 0.687025 0.962277 I\n0.257994 0.881480 0.485428 I\n0.739402 0.495741 0.939191 I\n0.240467 0.647324 0.867183 I\n0.248239 0.389980 0.243036 I\n0.501649 0.590335 0.154169 I\n0.517916 0.193363 0.225046 I\n0.023282 0.922646 0.093357 I\n0.976718 0.077354 0.906643 I\n0.982084 0.193363 0.725046 I\n0.476718 0.922646 0.593357 I\n0.751761 0.610020 0.756964 I\n0.998351 0.590335 0.654169 I\n0.488020 0.176149 0.715784 I\n0.760598 0.495741 0.439191 I\n0.262318 0.777486 0.174739 I\n0.016458 0.687025 0.462277 I\n0.256591 0.016460 0.301279 I\n0.241755 0.134646 0.616029 I\n0.762318 0.222514 0.325261 I\n0.988020 0.823851 0.784216 I\n0.251761 0.389980 0.743036 I\n0.751905 0.727220 0.078782 I\n0.528325 0.691984 0.472347 I\n0.259533 0.647324 0.367183 I\n",
"nsites": 80,
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"elements": [
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],
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"density": 4.42959911406012,
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"volume": 3810.021009602413,
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"formula_full": "Te16 I64",
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{
"id": "mp-637599",
"created_at": "2022-09-04T14:44:29.313685Z",
"structure_string": "Bi8 O12\n1.0\n7.916209 0.000000 0.000000\n0.000000 7.916209 0.000000\n0.000000 0.000000 5.592237\nBi O\n8 12\ndirect\n0.249333 0.492589 0.249001 Bi\n0.507411 0.249333 0.750999 Bi\n0.750667 0.507411 0.249001 Bi\n0.749333 0.007411 0.249001 Bi\n0.250667 0.992589 0.249001 Bi\n0.007411 0.250667 0.750999 Bi\n0.992589 0.749333 0.750999 Bi\n0.492589 0.750667 0.750999 Bi\n0.251466 0.751466 0.000000 O\n0.244716 0.255284 0.500000 O\n0.748534 0.248534 0.000000 O\n0.500000 0.000000 0.000000 O\n0.755284 0.744716 0.500000 O\n0.248534 0.251466 0.000000 O\n0.000000 0.000000 0.500000 O\n0.744716 0.244716 0.500000 O\n0.255284 0.755284 0.500000 O\n0.751466 0.748534 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n",
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"density": 8.831545714247508,
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"formula_full": "Bi8 O12",
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{
"id": "mp-1094857",
"created_at": "2022-09-04T14:44:51.474540Z",
"structure_string": "Ca3 Mg1\n1.0\n5.259246 0.000000 0.000000\n0.000000 5.259246 0.000000\n0.000000 0.000000 5.259246\nCa Mg\n3 1\ndirect\n0.500000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Mg\n",
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{
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"structure_string": "Cd3 I6\n1.0\n2.166185 -3.751943 0.000000\n2.166185 3.751943 0.000000\n0.000000 0.000000 22.160844\nCd I\n3 6\ndirect\n0.666667 0.333333 0.333145 Cd\n0.333333 0.666667 0.666855 Cd\n0.000000 0.000000 0.000000 Cd\n0.333333 0.666667 0.077913 I\n0.333333 0.666667 0.411068 I\n0.666667 0.333333 0.922087 I\n0.666667 0.333333 0.588932 I\n0.000000 0.000000 0.255170 I\n0.000000 0.000000 0.744830 I\n",
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{
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