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{
"id": "mp-1204573",
"created_at": "2022-09-04T14:41:20.905608Z",
"structure_string": "Cu12 P32 Se24 I12\n1.0\n7.963659 0.000000 0.000000\n0.000000 10.070418 0.000000\n0.000000 0.000000 27.511038\nCu P Se I\n12 32 24 12\ndirect\n0.295994 0.999206 0.498061 Cu\n0.795994 0.500794 0.001939 Cu\n0.704006 0.000794 0.998061 Cu\n0.204006 0.499206 0.501939 Cu\n0.704006 0.000794 0.501939 Cu\n0.204006 0.499206 0.998061 Cu\n0.295994 0.999206 0.001939 Cu\n0.795994 0.500794 0.498061 Cu\n0.065350 0.880791 0.750000 Cu\n0.565350 0.619209 0.750000 Cu\n0.934650 0.119209 0.250000 Cu\n0.434650 0.380791 0.250000 Cu\n0.021827 0.995277 0.680586 P\n0.521827 0.504723 0.819414 P\n0.978173 0.004723 0.180586 P\n0.478173 0.495277 0.319414 P\n0.978173 0.004723 0.319414 P\n0.478173 0.495277 0.180586 P\n0.021827 0.995277 0.819414 P\n0.521827 0.504723 0.680586 P\n0.140325 0.055617 0.564252 P\n0.640325 0.444383 0.935748 P\n0.859675 0.944383 0.064252 P\n0.359675 0.555617 0.435748 P\n0.859675 0.944383 0.435748 P\n0.359675 0.555617 0.064252 P\n0.140325 0.055617 0.935748 P\n0.640325 0.444383 0.564252 P\n0.859496 0.055271 0.568155 P\n0.359496 0.444729 0.931845 P\n0.140504 0.944729 0.068155 P\n0.640504 0.555271 0.431845 P\n0.140504 0.944729 0.431845 P\n0.640504 0.555271 0.068155 P\n0.859496 0.055271 0.931845 P\n0.359496 0.444729 0.568155 P\n0.004544 0.239232 0.592418 P\n0.504544 0.260768 0.907582 P\n0.995456 0.760768 0.092418 P\n0.495456 0.739232 0.407582 P\n0.995456 0.760768 0.407582 P\n0.495456 0.739232 0.092418 P\n0.004544 0.239232 0.907582 P\n0.504544 0.260768 0.592418 P\n0.792660 0.939525 0.635631 Se\n0.292660 0.560475 0.864369 Se\n0.207340 0.060475 0.135631 Se\n0.707340 0.439525 0.364369 Se\n0.207340 0.060475 0.364369 Se\n0.707340 0.439525 0.135631 Se\n0.792660 0.939525 0.864369 Se\n0.292660 0.560475 0.635631 Se\n0.016928 0.221036 0.674406 Se\n0.516928 0.278964 0.825594 Se\n0.983072 0.778964 0.174406 Se\n0.483072 0.721036 0.325594 Se\n0.983072 0.778964 0.325594 Se\n0.483072 0.721036 0.174406 Se\n0.016928 0.221036 0.825594 Se\n0.516928 0.278964 0.674406 Se\n0.234416 0.942553 0.629343 Se\n0.734416 0.557447 0.870657 Se\n0.765584 0.057447 0.129343 Se\n0.265584 0.442553 0.370657 Se\n0.765584 0.057447 0.370657 Se\n0.265584 0.442553 0.129343 Se\n0.234416 0.942553 0.870657 Se\n0.734416 0.557447 0.629343 Se\n0.500876 0.188666 0.469207 I\n0.000876 0.311334 0.030793 I\n0.499124 0.811334 0.969207 I\n0.999124 0.688666 0.530793 I\n0.499124 0.811334 0.530793 I\n0.999124 0.688666 0.969207 I\n0.500876 0.188666 0.030793 I\n0.000876 0.311334 0.469207 I\n0.907155 0.650835 0.750000 I\n0.407155 0.849165 0.750000 I\n0.092845 0.349165 0.250000 I\n0.592845 0.150835 0.250000 I\n",
"nsites": 80,
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"elements": [
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"P",
"Se",
"I"
],
"chemical_system": "Cu-I-P-Se",
"density": 3.8923098061105925,
"density_atomic": 0.03625958734404425,
"volume": 2206.313029459787,
"volume_molar": 16.608409530036077,
"formula_full": "Cu12 P32 Se24 I12",
"formula_reduced": "Cu3P8(Se2I)3",
"formula_anonymous": "A3B3C6D8",
"energy": -350.55581097000004,
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"updated_at": "2021-11-28T01:35:10.904000Z",
"spacegroup": 62
},
{
"id": "mp-1185491",
"created_at": "2022-09-04T14:41:20.909787Z",
"structure_string": "Lu1 Sc1 Ir2\n1.0\n0.000000 3.296299 3.296299\n3.296299 0.000000 3.296299\n3.296299 3.296299 0.000000\nLu Sc Ir\n1 1 2\ndirect\n0.250001 0.250001 0.250001 Lu\n0.750001 0.750001 0.750001 Sc\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
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"elements": [
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],
"chemical_system": "Ir-Lu-Sc",
"density": 14.009827861919556,
"density_atomic": 0.05584061587567685,
"volume": 71.63244776715163,
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"formula_full": "Lu1 Sc1 Ir2",
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"formula_anonymous": "ABC2",
"energy": -32.48952767,
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"updated_at": "2021-11-28T01:35:18.939000Z",
"spacegroup": 225
},
{
"id": "mp-1061054",
"created_at": "2022-09-04T14:41:20.919552Z",
"structure_string": "Ge2\n1.0\n-1.436947 2.495898 2.650863\n1.436947 -2.495898 2.650863\n1.436947 2.495898 -2.650863\nGe\n2\ndirect\n0.250000 0.185943 0.935943 Ge\n0.750000 0.814057 0.064057 Ge\n",
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"density": 6.343662522757254,
"density_atomic": 0.0525914491453508,
"volume": 38.02899582539464,
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"formula_full": "Ge2",
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"formula_anonymous": "A",
"energy": -8.77409769,
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"updated_at": "2021-11-28T01:35:27.002000Z",
"spacegroup": 74
},
{
"id": "mp-1176976",
"created_at": "2022-09-04T14:41:20.920108Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.717038 0.000000 0.000000\n0.048241 8.769671 0.000000\n0.173746 0.088359 12.269466\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.923641 0.902896 0.697744 Li\n0.920149 0.295232 0.759681 Li\n0.789867 0.227721 0.178065 Li\n0.711035 0.726760 0.321199 Li\n0.582974 0.795548 0.742442 Li\n0.576381 0.403205 0.802750 Li\n0.420611 0.596120 0.196784 Li\n0.415765 0.205470 0.258379 Li\n0.288620 0.273826 0.679423 Li\n0.210933 0.772219 0.822537 Li\n0.084334 0.702748 0.240077 Li\n0.078054 0.097590 0.301652 Li\n0.246792 0.457779 0.890429 Mn\n0.245490 0.533596 0.394304 Mn\n0.753669 0.468561 0.610535 V\n0.752943 0.541854 0.111280 V\n0.746063 0.969465 0.890006 V\n0.746963 0.042329 0.388364 V\n0.253451 0.958492 0.611937 V\n0.253891 0.031073 0.109200 V\n0.961675 0.751380 0.494107 P\n0.895288 0.611504 0.852718 P\n0.894039 0.901385 0.149185 P\n0.605566 0.112487 0.646735 P\n0.603886 0.402328 0.352019 P\n0.538966 0.252389 0.006964 P\n0.461694 0.750765 0.993942 P\n0.394341 0.598457 0.653381 P\n0.394746 0.887125 0.353698 P\n0.105195 0.096887 0.849718 P\n0.106718 0.388836 0.142817 P\n0.039503 0.249077 0.505692 P\n0.949874 0.136126 0.433778 O\n0.936650 0.326478 0.593091 O\n0.931232 0.406197 0.163957 O\n0.926378 0.102695 0.848114 O\n0.884829 0.641123 0.575724 O\n0.852594 0.585667 0.972542 O\n0.850611 0.777442 0.818029 O\n0.848446 0.024273 0.237035 O\n0.842127 0.739828 0.187562 O\n0.834171 0.833877 0.429408 O\n0.828456 0.949501 0.041138 O\n0.808526 0.491749 0.782541 O\n0.693532 0.992109 0.717214 O\n0.669487 0.448506 0.460053 O\n0.666446 0.334024 0.070273 O\n0.656873 0.240960 0.313638 O\n0.649152 0.278073 0.680814 O\n0.650100 0.524657 0.263703 O\n0.648534 0.086413 0.526902 O\n0.615062 0.142673 0.924882 O\n0.573004 0.604332 0.655383 O\n0.569782 0.905571 0.334588 O\n0.566499 0.828733 0.907243 O\n0.551401 0.635298 0.065724 O\n0.449528 0.366518 0.934034 O\n0.435648 0.173888 0.093963 O\n0.430772 0.094945 0.666283 O\n0.424350 0.394720 0.349020 O\n0.387397 0.860094 0.077797 O\n0.352294 0.913232 0.473326 O\n0.349337 0.475640 0.742966 O\n0.350817 0.720958 0.319643 O\n0.342841 0.760803 0.688861 O\n0.333915 0.672668 0.930737 O\n0.328984 0.548026 0.546669 O\n0.306935 0.007129 0.282541 O\n0.194923 0.510007 0.208133 O\n0.171581 0.050777 0.958541 O\n0.167466 0.165610 0.569135 O\n0.154744 0.256278 0.808202 O\n0.149584 0.972261 0.762969 O\n0.150314 0.222794 0.179413 O\n0.140129 0.406687 0.019920 O\n0.112551 0.359384 0.420912 O\n0.072750 0.895160 0.152399 O\n0.070967 0.594466 0.832776 O\n0.064248 0.672765 0.405402 O\n0.050916 0.863782 0.565263 O\n",
"nsites": 80,
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"elements": [
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],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.900751998563016,
"density_atomic": 0.08529274378816507,
"volume": 937.9461422731313,
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"formula_full": "Li12 Mn2 V6 P12 O48",
"formula_reduced": "Li6MnV3(PO4)6",
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"spacegroup": 1
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{
"id": "mp-1245932",
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"structure_string": "Mn1 Pd2 N2\n1.0\n2.956433 0.064294 0.335117\n-1.422536 2.463904 0.000000\n0.926576 0.534959 7.731841\nMn Pd N\n1 2 2\ndirect\n0.000000 0.000000 0.500000 Mn\n0.521530 0.260765 0.149455 Pd\n0.478470 0.739235 0.850545 Pd\n0.532337 0.266168 0.640093 N\n0.467663 0.733832 0.359907 N\n",
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"formula_full": "Mn1 Pd2 N2",
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{
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"created_at": "2022-09-04T14:41:20.927656Z",
"structure_string": "Ca2 Mg12 Zn2\n1.0\n5.125471 0.000000 0.000000\n0.000000 6.296238 0.000000\n0.000000 0.000000 11.705456\nCa Mg Zn\n2 12 2\ndirect\n0.500000 0.500000 0.676617 Ca\n0.500000 0.000000 0.176617 Ca\n0.500000 0.747750 0.924212 Mg\n0.500000 0.252250 0.924212 Mg\n0.000000 0.242798 0.580895 Mg\n0.000000 0.757202 0.580895 Mg\n0.000000 0.500000 0.841097 Mg\n0.000000 0.000000 0.821957 Mg\n0.500000 0.247750 0.424212 Mg\n0.500000 0.752250 0.424212 Mg\n0.000000 0.742798 0.080895 Mg\n0.000000 0.257202 0.080895 Mg\n0.000000 0.000000 0.341097 Mg\n0.000000 0.500000 0.321957 Mg\n0.500000 0.000000 0.650112 Zn\n0.500000 0.500000 0.150112 Zn\n",
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"formula_full": "Ca2 Mg12 Zn2",
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{
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"structure_string": "Pu2 Hg1 Sb1\n1.0\n0.000000 3.775573 3.775573\n3.775573 0.000000 3.775573\n3.775573 3.775573 0.000000\nPu Hg Sb\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Pu\n0.750000 0.750000 0.750000 Pu\n0.500000 0.500000 0.500000 Hg\n0.000000 0.000000 0.000000 Sb\n",
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{
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"structure_string": "Be1 Au3\n1.0\n4.011706 0.000000 0.000000\n0.000000 4.011706 0.000000\n0.000000 0.000000 4.011706\nBe Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Au\n0.500000 0.000000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
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{
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"structure_string": "Rb2 Li1 Ta1 Br6\n1.0\n0.000000 5.399769 5.399769\n5.399769 0.000000 5.399769\n5.399769 5.399769 0.000000\nRb Li Ta Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ta\n0.755656 0.244344 0.244344 Br\n0.244344 0.244344 0.755656 Br\n0.244344 0.755656 0.755656 Br\n0.244344 0.755656 0.244344 Br\n0.755656 0.244344 0.755656 Br\n0.755656 0.755656 0.244344 Br\n",
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{
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"structure_string": "Tm2 Al4\n1.0\n0.000000 3.899485 3.899485\n3.899485 0.000000 3.899485\n3.899485 3.899485 0.000000\nTm Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Tm\n0.500000 0.500000 0.500000 Tm\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:10.921000Z",
"spacegroup": 227
},
{
"id": "mp-1100549",
"created_at": "2022-09-04T14:41:20.899401Z",
"structure_string": "Li9 Mn7 O16\n1.0\n5.363532 0.000000 0.000000\n-2.130635 -5.639807 0.000000\n-2.120832 0.214034 -9.906185\nLi Mn O\n9 7 16\ndirect\n0.989977 0.866544 0.120654 Li\n0.001673 0.622834 0.373470 Li\n0.500000 0.000000 0.000000 Li\n0.491313 0.752918 0.248894 Li\n0.010023 0.133456 0.879346 Li\n0.508687 0.247082 0.751106 Li\n0.998327 0.377166 0.626530 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.999485 0.374812 0.123708 Mn\n0.000515 0.625188 0.876292 Mn\n0.999334 0.124177 0.373954 Mn\n0.000666 0.875823 0.626046 Mn\n0.499726 0.253353 0.246879 Mn\n0.500000 0.000000 0.500000 Mn\n0.500274 0.746647 0.753121 Mn\n0.218231 0.674855 0.058026 O\n0.223911 0.425122 0.306108 O\n0.764987 0.787177 0.921946 O\n0.765536 0.525716 0.182212 O\n0.228094 0.927317 0.812205 O\n0.723762 0.048296 0.682730 O\n0.221795 0.176169 0.559793 O\n0.724205 0.298783 0.432461 O\n0.771906 0.072683 0.187795 O\n0.778205 0.823831 0.440207 O\n0.235013 0.212823 0.078054 O\n0.276238 0.951704 0.317270 O\n0.781769 0.325145 0.941974 O\n0.234464 0.474284 0.817788 O\n0.776089 0.574878 0.693892 O\n0.275795 0.701217 0.567539 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.8958188596035823,
"density_atomic": 0.10678946868896541,
"volume": 299.6550164811015,
"volume_molar": 5.639264652154103,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -229.05170059,
"energy_per_atom": -7.1578656434375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -206.38370059,
"band_gap": 0.8886000000000003,
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"is_magnetic": true,
"total_magnetization": 25.9999654,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:19.025000Z",
"spacegroup": 2
},
{
"id": "mp-766405",
"created_at": "2022-09-04T14:41:17.235412Z",
"structure_string": "Li8 V4 Si4 O16\n1.0\n4.909406 0.000000 0.000000\n0.000000 6.717766 0.000000\n0.000000 0.000000 10.599052\nLi V Si O\n8 4 4 16\ndirect\n0.183336 0.001102 0.590050 Li\n0.316664 0.001102 0.090050 Li\n0.316664 0.498898 0.090050 Li\n0.183336 0.498898 0.590050 Li\n0.683336 0.501102 0.909950 Li\n0.816664 0.501102 0.409950 Li\n0.683336 0.998898 0.909950 Li\n0.816664 0.998898 0.409950 Li\n0.194388 0.250000 0.846987 V\n0.305612 0.250000 0.346987 V\n0.694388 0.750000 0.653013 V\n0.805612 0.750000 0.153013 V\n0.668639 0.250000 0.664233 Si\n0.831361 0.250000 0.164233 Si\n0.331361 0.750000 0.335767 Si\n0.168639 0.750000 0.835767 Si\n0.778473 0.045739 0.594559 O\n0.721527 0.045739 0.094559 O\n0.331577 0.250000 0.657888 O\n0.744502 0.250000 0.316166 O\n0.755498 0.250000 0.816166 O\n0.168423 0.250000 0.157888 O\n0.721527 0.454261 0.094559 O\n0.778473 0.454261 0.594559 O\n0.278473 0.545739 0.905441 O\n0.221527 0.545739 0.405441 O\n0.668423 0.750000 0.342112 O\n0.831577 0.750000 0.842112 O\n0.255498 0.750000 0.683834 O\n0.244502 0.750000 0.183834 O\n0.221527 0.954261 0.405441 O\n0.278473 0.954261 0.905441 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"V",
"Si",
"O"
],
"chemical_system": "Li-O-Si-V",
"density": 2.9814632238258,
"density_atomic": 0.0915438418057476,
"volume": 349.55928622596736,
"volume_molar": 6.578422580055952,
"formula_full": "Li8 V4 Si4 O16",
"formula_reduced": "Li2VSiO4",
"formula_anonymous": "ABC2D4",
"energy": -236.21635724,
"energy_per_atom": -7.38176116375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.42435724,
"band_gap": 1.6609999999999996,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 11.9989176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.374000Z",
"spacegroup": 62
}
]
}