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{
"id": "mp-756963",
"created_at": "2022-09-04T14:48:27.365087Z",
"structure_string": "Li4 V3 O8\n1.0\n5.171870 -2.855500 0.000000\n5.171870 2.855500 0.000000\n3.595288 0.000000 4.687859\nLi V O\n4 3 8\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.746320 0.746320 0.746320 O\n0.726129 0.244301 0.244301 O\n0.244301 0.726129 0.244301 O\n0.253680 0.253680 0.253680 O\n0.244301 0.244301 0.726129 O\n0.273871 0.755699 0.755699 O\n0.755699 0.273871 0.755699 O\n0.755699 0.755699 0.273871 O\n",
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"density_atomic": 0.1083320492074283,
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"formula_full": "Li4 V3 O8",
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"spacegroup": 166
},
{
"id": "mp-887364",
"created_at": "2022-09-04T14:48:27.352254Z",
"structure_string": "Li6 Fe2 O2 F6\n1.0\n1.490719 4.940597 0.000000\n-1.490719 4.940597 0.000000\n0.000000 1.826993 10.202348\nLi Fe O F\n6 2 2 6\ndirect\n0.252854 0.252854 0.884651 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.001118 0.001118 0.250968 Li\n0.747146 0.747146 0.115349 Li\n0.998882 0.998882 0.749032 Li\n0.260776 0.260776 0.382073 Fe\n0.739224 0.739224 0.617927 Fe\n0.123339 0.123339 0.567800 O\n0.876661 0.876661 0.432200 O\n0.128984 0.128984 0.061086 F\n0.379079 0.379079 0.175909 F\n0.373354 0.373354 0.704789 F\n0.871016 0.871016 0.938914 F\n0.620921 0.620921 0.824091 F\n0.626646 0.626646 0.295211 F\n",
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"volume": 150.28143934894038,
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"formula_full": "Li6 Fe2 O2 F6",
"formula_reduced": "Li3FeOF3",
"formula_anonymous": "ABC3D3",
"energy": -92.16392871,
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"updated_at": "2021-11-28T01:39:43.643000Z",
"spacegroup": 12
},
{
"id": "mp-1516398",
"created_at": "2022-09-04T14:48:27.348229Z",
"structure_string": "Ca2 Dy1 Sb1 O6\n1.0\n0.000000 -4.159075 -4.159075\n4.159075 0.000000 -4.159075\n4.159075 -4.159075 0.000000\nCa Dy Sb O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737729 0.262271 0.262271 O\n0.262271 0.737729 0.737729 O\n0.737729 0.262271 0.737729 O\n0.262271 0.737729 0.262271 O\n0.737729 0.737729 0.262271 O\n0.262271 0.262271 0.737729 O\n",
"nsites": 10,
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"elements": [
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"O"
],
"chemical_system": "Ca-Dy-O-Sb",
"density": 5.3134409377272975,
"density_atomic": 0.06949919085150205,
"volume": 143.88656727481705,
"volume_molar": 8.665051616021579,
"formula_full": "Ca2 Dy1 Sb1 O6",
"formula_reduced": "Ca2DySbO6",
"formula_anonymous": "ABC2D6",
"energy": -71.79102192,
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"updated_at": "2021-11-28T01:39:44.855000Z",
"spacegroup": 225
},
{
"id": "mp-1179537",
"created_at": "2022-09-04T14:48:27.344229Z",
"structure_string": "Te2 P6 N8 O36\n1.0\n5.877479 0.000000 0.000000\n0.000000 10.700594 0.000000\n0.000000 7.084956 14.517903\nTe P N O\n2 6 8 36\ndirect\n0.929733 0.024385 0.462972 Te\n0.070267 0.024385 0.962972 Te\n0.573329 0.724872 0.374090 P\n0.426671 0.724872 0.874090 P\n0.948974 0.335991 0.858713 P\n0.051026 0.335991 0.358713 P\n0.600803 0.276167 0.108507 P\n0.399197 0.276167 0.608507 P\n0.161016 0.990205 0.182824 N\n0.838984 0.990205 0.682824 N\n0.770013 0.231865 0.807830 N\n0.229987 0.231865 0.307830 N\n0.531716 0.712823 0.695026 N\n0.468284 0.712823 0.195026 N\n0.963786 0.467264 0.053260 N\n0.036214 0.467264 0.553260 N\n0.989586 0.566712 0.557271 O\n0.010414 0.566712 0.057271 O\n0.174135 0.756084 0.847432 O\n0.825865 0.756084 0.347432 O\n0.020378 0.958830 0.702672 O\n0.979622 0.958830 0.202672 O\n0.729984 0.031297 0.376388 O\n0.270016 0.031297 0.876388 O\n0.394567 0.254378 0.063836 O\n0.605433 0.254378 0.563836 O\n0.483540 0.771034 0.445297 O\n0.516460 0.771034 0.945297 O\n0.750383 0.974121 0.571933 O\n0.249617 0.974121 0.071933 O\n0.584618 0.776539 0.787620 O\n0.415382 0.776539 0.287620 O\n0.956061 0.202458 0.959778 O\n0.043939 0.202458 0.459778 O\n0.661487 0.428688 0.086179 O\n0.338513 0.428688 0.586179 O\n0.160432 0.353616 0.804825 O\n0.839568 0.353616 0.304825 O\n0.214910 0.098598 0.347549 O\n0.785090 0.098598 0.847549 O\n0.334477 0.292009 0.235631 O\n0.665523 0.292009 0.735631 O\n0.111753 0.873219 0.532490 O\n0.888247 0.873219 0.032490 O\n0.412233 0.563327 0.924452 O\n0.587767 0.563327 0.424452 O\n0.803417 0.447142 0.861297 O\n0.196583 0.447142 0.361297 O\n0.350106 0.684595 0.688514 O\n0.649894 0.684595 0.188514 O\n0.766213 0.170478 0.166814 O\n0.233787 0.170478 0.666814 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Te",
"P",
"N",
"O"
],
"chemical_system": "N-O-P-Te",
"density": 2.0533777949058347,
"density_atomic": 0.056950885452235964,
"volume": 913.0674542999299,
"volume_molar": 10.574270640709702,
"formula_full": "Te2 P6 N8 O36",
"formula_reduced": "TeP3(N2O9)2",
"formula_anonymous": "AB3C4D18",
"energy": -341.57468252,
"energy_per_atom": -6.568743894615385,
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"updated_at": "2021-11-28T01:39:21.575000Z",
"spacegroup": 7
},
{
"id": "mp-1233490",
"created_at": "2022-09-04T14:48:27.343669Z",
"structure_string": "Mg1 Cu1 P4 Ru2 O14\n1.0\n5.033169 -0.036946 0.097079\n-2.110567 -6.368897 0.238807\n0.130155 0.048540 -8.418904\nMg Cu P Ru O\n1 1 4 2 14\ndirect\n0.427740 0.093603 0.616349 Mg\n0.951179 0.043628 0.419919 Cu\n0.416925 0.768745 0.807558 P\n0.602914 0.231277 0.204490 P\n0.027298 0.646122 0.271881 P\n0.985420 0.344473 0.736592 P\n0.510405 0.513432 0.500611 Ru\n0.010962 0.995530 0.007989 Ru\n0.154706 0.812867 0.155417 O\n0.877142 0.175962 0.852428 O\n0.498624 0.794289 0.628260 O\n0.509529 0.226117 0.383409 O\n0.190237 0.543446 0.827879 O\n0.795401 0.463315 0.172638 O\n0.256380 0.933960 0.823696 O\n0.786270 0.082180 0.193386 O\n0.233641 0.547769 0.336562 O\n0.728989 0.388115 0.667168 O\n0.644991 0.771761 0.924775 O\n0.370658 0.209923 0.084005 O\n0.159985 0.275183 0.599378 O\n0.860605 0.730895 0.402798 O\n",
"nsites": 22,
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"elements": [
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"P",
"Ru",
"O"
],
"chemical_system": "Cu-Mg-O-P-Ru",
"density": 3.9151852092259123,
"density_atomic": 0.08131834111087752,
"volume": 270.5416723885576,
"volume_molar": 7.40563651168045,
"formula_full": "Mg1 Cu1 P4 Ru2 O14",
"formula_reduced": "MgCuP4(RuO7)2",
"formula_anonymous": "ABC2D4E14",
"energy": -161.50136833,
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},
{
"id": "mp-1076674",
"created_at": "2022-09-04T14:48:27.333932Z",
"structure_string": "Sr4 Ca4 Fe3 Co5 O24\n1.0\n7.704910 0.000000 0.000000\n-0.007449 7.716252 0.000000\n-0.003119 -0.001425 7.751831\nSr Ca Fe Co O\n4 4 3 5 24\ndirect\n0.250034 0.753999 0.747643 Sr\n0.250089 0.245731 0.747762 Sr\n0.250063 0.246219 0.251973 Sr\n0.749812 0.753926 0.251844 Sr\n0.751522 0.761298 0.748584 Ca\n0.751519 0.239256 0.748041 Ca\n0.248315 0.760530 0.252430 Ca\n0.751623 0.240397 0.251621 Ca\n0.998974 0.999965 0.000090 Fe\n0.997927 0.500055 0.999892 Fe\n0.500842 0.000046 0.000137 Fe\n0.501260 0.500135 0.000040 Co\n0.998502 0.999932 0.499836 Co\n0.998166 0.500047 0.499898 Co\n0.501628 0.999862 0.499827 Co\n0.502663 0.499900 0.500026 Co\n0.992717 0.000174 0.749771 O\n0.994339 0.499826 0.753118 O\n0.506406 0.000243 0.747071 O\n0.504477 0.499928 0.730809 O\n0.996739 0.000440 0.250448 O\n0.997760 0.499445 0.246601 O\n0.503236 0.000521 0.253098 O\n0.501289 0.499833 0.269150 O\n0.249104 0.997629 0.002085 O\n0.266625 0.501218 0.001546 O\n0.750618 0.001962 0.998591 O\n0.733361 0.499397 0.998747 O\n0.250949 0.996254 0.492926 O\n0.234108 0.502957 0.498671 O\n0.749450 0.002137 0.507682 O\n0.764859 0.496830 0.500270 O\n0.998363 0.748545 0.999718 O\n0.994246 0.251465 0.999906 O\n0.501983 0.749598 0.999420 O\n0.504737 0.250618 0.000015 O\n0.997738 0.764745 0.500412 O\n0.996093 0.235046 0.500022 O\n0.501825 0.760232 0.500292 O\n0.506039 0.239658 0.499986 O\n",
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"volume": 460.8698192720283,
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"formula_full": "Sr4 Ca4 Fe3 Co5 O24",
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{
"id": "mp-768830",
"created_at": "2022-09-04T14:48:27.330136Z",
"structure_string": "Rb40 Fe8 O32\n1.0\n7.110077 0.000000 0.000000\n0.000000 12.197553 0.000000\n0.000000 0.000000 21.622942\nRb Fe O\n40 8 32\ndirect\n0.918763 0.939750 0.434207 Rb\n0.581237 0.939750 0.934207 Rb\n0.394187 0.918716 0.749472 Rb\n0.105813 0.918716 0.249472 Rb\n0.424939 0.855466 0.500913 Rb\n0.075061 0.855466 0.000913 Rb\n0.900280 0.829175 0.827557 Rb\n0.599720 0.829175 0.327557 Rb\n0.431531 0.794973 0.136696 Rb\n0.068469 0.794973 0.636696 Rb\n0.931531 0.705027 0.136696 Rb\n0.568469 0.705027 0.636696 Rb\n0.099720 0.670825 0.327557 Rb\n0.400280 0.670825 0.827557 Rb\n0.575061 0.644534 0.000913 Rb\n0.924939 0.644534 0.500913 Rb\n0.605813 0.581284 0.249472 Rb\n0.894187 0.581284 0.749472 Rb\n0.081237 0.560250 0.934207 Rb\n0.418763 0.560250 0.434207 Rb\n0.918763 0.439750 0.065793 Rb\n0.581237 0.439750 0.565793 Rb\n0.394187 0.418716 0.750528 Rb\n0.105813 0.418716 0.250528 Rb\n0.424939 0.355466 0.999087 Rb\n0.075061 0.355466 0.499087 Rb\n0.900280 0.329175 0.672443 Rb\n0.599720 0.329175 0.172443 Rb\n0.068469 0.294973 0.863304 Rb\n0.431531 0.294973 0.363304 Rb\n0.931531 0.205027 0.363304 Rb\n0.568469 0.205027 0.863304 Rb\n0.400280 0.170825 0.672443 Rb\n0.099720 0.170825 0.172443 Rb\n0.575061 0.144534 0.499087 Rb\n0.924939 0.144534 0.999087 Rb\n0.894187 0.081284 0.750528 Rb\n0.605813 0.081284 0.250528 Rb\n0.081237 0.060250 0.565793 Rb\n0.418763 0.060250 0.065793 Rb\n0.822022 0.965091 0.124777 Fe\n0.677978 0.965091 0.624777 Fe\n0.322022 0.534909 0.124777 Fe\n0.177978 0.534909 0.624777 Fe\n0.677978 0.465091 0.875223 Fe\n0.822022 0.465091 0.375223 Fe\n0.322022 0.034909 0.375223 Fe\n0.177978 0.034909 0.875223 Fe\n0.095205 0.957128 0.118030 O\n0.404795 0.957128 0.618030 O\n0.742788 0.890912 0.199859 O\n0.757212 0.890912 0.699859 O\n0.710116 0.890298 0.054173 O\n0.789884 0.890298 0.554173 O\n0.248837 0.882127 0.372836 O\n0.251163 0.882127 0.872836 O\n0.751163 0.617873 0.872836 O\n0.748837 0.617873 0.372836 O\n0.210116 0.609702 0.054173 O\n0.289884 0.609702 0.554173 O\n0.257212 0.609088 0.699859 O\n0.242788 0.609088 0.199859 O\n0.595205 0.542872 0.118030 O\n0.904795 0.542872 0.618030 O\n0.404795 0.457128 0.881970 O\n0.095205 0.457128 0.381970 O\n0.757212 0.390912 0.800141 O\n0.742788 0.390912 0.300141 O\n0.789884 0.390298 0.945827 O\n0.710116 0.390298 0.445827 O\n0.248837 0.382127 0.127164 O\n0.251163 0.382127 0.627164 O\n0.751163 0.117873 0.627164 O\n0.748837 0.117873 0.127164 O\n0.210116 0.109702 0.445827 O\n0.289884 0.109702 0.945827 O\n0.257212 0.109088 0.800141 O\n0.242788 0.109088 0.300141 O\n0.595205 0.042872 0.381970 O\n0.904795 0.042872 0.881970 O\n",
"nsites": 80,
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"elements": [
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],
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"density": 3.8762231250565446,
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"volume": 1875.2613438607252,
"volume_molar": 14.116359718145063,
"formula_full": "Rb40 Fe8 O32",
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"formula_anonymous": "AB4C5",
"energy": -383.20556125,
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"updated_at": "2021-11-28T01:39:39.413000Z",
"spacegroup": 61
},
{
"id": "mp-22596",
"created_at": "2022-09-04T14:48:27.329474Z",
"structure_string": "Ni3 Pb2 S2\n1.0\n4.881555 -2.837631 0.000000\n4.881555 2.837631 0.000000\n3.232050 0.000000 4.629858\nNi Pb S\n3 2 2\ndirect\n0.000000 0.000000 0.500000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.500000 Pb\n0.728857 0.728857 0.728857 S\n0.271143 0.271143 0.271143 S\n",
"nsites": 7,
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"elements": [
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],
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"volume": 128.26606565014816,
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"formula_full": "Ni3 Pb2 S2",
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{
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