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{
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{
"id": "mp-1196485",
"created_at": "2022-09-04T14:41:50.174055Z",
"structure_string": "Sm12 In4 S24\n1.0\n3.955164 0.000000 0.000000\n0.000000 13.725214 0.000000\n0.000000 0.000000 16.760294\nSm In S\n12 4 24\ndirect\n0.254659 0.037041 0.778336 Sm\n0.254659 0.962959 0.221664 Sm\n0.745341 0.462959 0.278336 Sm\n0.745341 0.537041 0.721664 Sm\n0.260953 0.247497 0.609562 Sm\n0.260953 0.752503 0.390438 Sm\n0.739047 0.252503 0.109562 Sm\n0.739047 0.747497 0.890438 Sm\n0.746657 0.309675 0.856435 Sm\n0.746657 0.690325 0.143565 Sm\n0.253343 0.190325 0.356435 Sm\n0.253343 0.809675 0.643565 Sm\n0.753603 0.000000 0.500000 In\n0.246397 0.500000 0.000000 In\n0.404351 0.500000 0.500000 In\n0.595649 0.000000 0.000000 In\n0.768782 0.396826 0.590854 S\n0.768782 0.603174 0.409146 S\n0.231218 0.103174 0.090854 S\n0.231218 0.896826 0.909146 S\n0.246118 0.310207 0.982030 S\n0.246118 0.689793 0.017970 S\n0.753882 0.189793 0.482030 S\n0.753882 0.810207 0.517970 S\n0.755067 0.108484 0.888686 S\n0.755067 0.891516 0.111314 S\n0.244933 0.391516 0.388686 S\n0.244933 0.608484 0.611314 S\n0.757898 0.178276 0.717622 S\n0.757898 0.821724 0.282378 S\n0.242102 0.321724 0.217622 S\n0.242102 0.678276 0.782378 S\n0.247936 0.386083 0.755475 S\n0.247936 0.613917 0.244525 S\n0.752064 0.113917 0.255475 S\n0.752064 0.886083 0.744525 S\n0.253750 0.020321 0.604888 S\n0.253750 0.979679 0.395112 S\n0.746250 0.479679 0.104888 S\n0.746250 0.520321 0.895112 S\n",
"nsites": 40,
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"elements": [
"Sm",
"In",
"S"
],
"chemical_system": "In-S-Sm",
"density": 5.535769758666969,
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"volume": 909.8404757622665,
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"formula_full": "Sm12 In4 S24",
"formula_reduced": "Sm3InS6",
"formula_anonymous": "AB3C6",
"energy": -246.5246405,
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"band_gap": 0.9729,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0017554,
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"updated_at": "2021-11-28T01:35:36.202000Z",
"spacegroup": 18
},
{
"id": "mp-1096369",
"created_at": "2022-09-04T14:41:50.175813Z",
"structure_string": "Ta1 V2 Re1\n1.0\n-4.467221 5.438511 7.653363\n4.467221 -5.438511 7.653363\n4.467221 5.438511 -7.653363\nTa V Re\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.252486 0.252486 V\n0.000000 0.747514 0.747514 V\n0.000000 0.500000 0.500000 Re\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"V",
"Re"
],
"chemical_system": "Re-Ta-V",
"density": 1.0471942826126492,
"density_atomic": 0.005378116901892815,
"volume": 743.7547515176194,
"volume_molar": 111.97489511394821,
"formula_full": "Ta1 V2 Re1",
"formula_reduced": "TaV2Re",
"formula_anonymous": "ABC2",
"energy": -25.17369498,
"energy_per_atom": -6.293423745,
"energy_above_hull": null,
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"energy_uncorrected": -25.17369498,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:27.114000Z",
"spacegroup": 71
},
{
"id": "mp-1074526",
"created_at": "2022-09-04T14:41:50.177765Z",
"structure_string": "Mg8 Si6\n1.0\n5.563524 0.000000 0.000000\n0.984756 6.340003 0.000000\n1.104110 2.287760 7.462246\nMg Si\n8 6\ndirect\n0.159787 0.505333 0.203453 Mg\n0.820843 0.039855 0.974547 Mg\n0.757938 0.851114 0.678051 Mg\n0.656942 0.212195 0.315182 Mg\n0.465646 0.463826 0.882294 Mg\n0.382921 0.668724 0.478224 Mg\n0.901543 0.388643 0.593591 Mg\n0.291512 0.021921 0.095873 Mg\n0.173855 0.085671 0.449240 Si\n0.640631 0.645693 0.126864 Si\n0.222053 0.878356 0.774029 Si\n0.895779 0.805261 0.339621 Si\n0.946991 0.465466 0.928645 Si\n0.433740 0.217913 0.660298 Si\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Mg",
"Si"
],
"chemical_system": "Mg-Si",
"density": 2.2897628070739593,
"density_atomic": 0.053188659441768885,
"volume": 263.21400364164555,
"volume_molar": 11.322226999522444,
"formula_full": "Mg8 Si6",
"formula_reduced": "Mg4Si3",
"formula_anonymous": "A3B4",
"energy": -44.41877209,
"energy_per_atom": -3.1727694349999997,
"energy_above_hull": null,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:35.204000Z",
"spacegroup": 1
},
{
"id": "mp-1110573",
"created_at": "2022-09-04T14:41:50.178032Z",
"structure_string": "Na3 Au1 F6\n1.0\n0.000000 4.313755 4.313755\n4.313755 0.000000 4.313755\n4.313755 4.313755 0.000000\nNa Au F\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Au\n0.753535 0.246465 0.246465 F\n0.246465 0.246465 0.753535 F\n0.246465 0.753535 0.753535 F\n0.246465 0.753535 0.246465 F\n0.753535 0.246465 0.753535 F\n0.753535 0.753535 0.246465 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Au",
"F"
],
"chemical_system": "Au-F-Na",
"density": 3.929633327294261,
"density_atomic": 0.062287883957997274,
"volume": 160.54486626553765,
"volume_molar": 9.668237829464433,
"formula_full": "Na3 Au1 F6",
"formula_reduced": "Na3AuF6",
"formula_anonymous": "AB3C6",
"energy": -40.35033761,
"energy_per_atom": -4.035033760999999,
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"band_gap": 0.5640999999999999,
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"is_magnetic": true,
"total_magnetization": 2.0000521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.576000Z",
"spacegroup": 225
},
{
"id": "mp-1099865",
"created_at": "2022-09-04T14:41:50.178615Z",
"structure_string": "La28 Sm4 Mn32 O80\n1.0\n0.000546 -0.007370 11.518861\n11.868387 0.004012 0.000512\n-5.928676 15.703989 -5.769860\nLa Sm Mn O\n28 4 32 80\ndirect\n0.295635 0.064366 0.112673 La\n0.297517 0.063995 0.610912 La\n0.297473 0.564709 0.611457 La\n0.797271 0.064817 0.611477 La\n0.797962 0.564777 0.111117 La\n0.797513 0.564484 0.611764 La\n0.185632 0.433976 0.387824 La\n0.185801 0.435928 0.889573 La\n0.184348 0.934947 0.386642 La\n0.186498 0.936663 0.888681 La\n0.685547 0.435520 0.388104 La\n0.685318 0.935013 0.388055 La\n0.685036 0.936191 0.888653 La\n0.046076 0.296992 0.111638 La\n0.047174 0.297523 0.611609 La\n0.047070 0.796640 0.611195 La\n0.547194 0.295918 0.111281 La\n0.547776 0.298395 0.613400 La\n0.545337 0.797610 0.112400 La\n0.547522 0.796044 0.611069 La\n0.435808 0.203130 0.388352 La\n0.438437 0.204213 0.888646 La\n0.434046 0.702177 0.386438 La\n0.435502 0.702066 0.888841 La\n0.933946 0.201605 0.386460 La\n0.933741 0.203535 0.888748 La\n0.935068 0.702983 0.387464 La\n0.935673 0.701971 0.889185 La\n0.292720 0.566114 0.110694 Sm\n0.795196 0.065106 0.110394 Sm\n0.684303 0.434793 0.890284 Sm\n0.046728 0.796249 0.111738 Sm\n0.000934 0.999048 0.001508 Mn\n0.001017 0.000140 0.499543 Mn\n0.000583 0.500868 0.000676 Mn\n0.000979 0.499621 0.499508 Mn\n0.501601 0.000079 0.000872 Mn\n0.500630 0.999797 0.499487 Mn\n0.501252 0.501447 0.001411 Mn\n0.500960 0.499795 0.499740 Mn\n0.251811 0.251774 0.001412 Mn\n0.250472 0.249355 0.499300 Mn\n0.250166 0.750691 0.001037 Mn\n0.250925 0.749748 0.499473 Mn\n0.750948 0.249725 0.000655 Mn\n0.750878 0.250040 0.500079 Mn\n0.752427 0.750894 0.001196 Mn\n0.750605 0.749773 0.499428 Mn\n0.102568 0.097238 0.247078 Mn\n0.108045 0.100918 0.750842 Mn\n0.107929 0.600151 0.248456 Mn\n0.107389 0.599389 0.750553 Mn\n0.608205 0.098883 0.249006 Mn\n0.607785 0.101033 0.750456 Mn\n0.603637 0.599009 0.247515 Mn\n0.608497 0.599468 0.752475 Mn\n0.356079 0.401066 0.247943 Mn\n0.359084 0.400554 0.750748 Mn\n0.353939 0.897775 0.248057 Mn\n0.357622 0.900766 0.750442 Mn\n0.856483 0.399072 0.248953 Mn\n0.855848 0.400343 0.751968 Mn\n0.857004 0.899572 0.246739 Mn\n0.857908 0.900676 0.750915 Mn\n0.108771 0.116088 0.472174 O\n0.108578 0.117504 0.973526 O\n0.108842 0.616783 0.472808 O\n0.109622 0.617865 0.975709 O\n0.609008 0.116051 0.472317 O\n0.609226 0.116329 0.973436 O\n0.609184 0.617158 0.473798 O\n0.610239 0.614915 0.971776 O\n0.138299 0.386773 0.029786 O\n0.136522 0.383545 0.526844 O\n0.133932 0.881292 0.031684 O\n0.135771 0.883157 0.525351 O\n0.633542 0.381541 0.024552 O\n0.635753 0.383124 0.526510 O\n0.639076 0.886024 0.029305 O\n0.636522 0.883944 0.526438 O\n0.358698 0.105952 0.472723 O\n0.360600 0.108400 0.974074 O\n0.359381 0.606604 0.473335 O\n0.359233 0.607414 0.973794 O\n0.859636 0.107259 0.473765 O\n0.858423 0.105040 0.975034 O\n0.859389 0.606778 0.473136 O\n0.854805 0.602078 0.969794 O\n0.384716 0.400325 0.031127 O\n0.385487 0.391641 0.524845 O\n0.384371 0.894303 0.026702 O\n0.386823 0.892858 0.526961 O\n0.884271 0.392932 0.025152 O\n0.886074 0.393204 0.526541 O\n0.888552 0.897231 0.033878 O\n0.885571 0.892190 0.524912 O\n0.110428 0.125532 0.142216 O\n0.105941 0.122608 0.641335 O\n0.112486 0.625813 0.141598 O\n0.105889 0.622588 0.641650 O\n0.614852 0.122889 0.142280 O\n0.605816 0.123218 0.641179 O\n0.613256 0.624462 0.141781 O\n0.606521 0.621114 0.642703 O\n0.463783 0.378060 0.357343 O\n0.472331 0.377967 0.858105 O\n0.461687 0.877219 0.357993 O\n0.464508 0.877234 0.859356 O\n0.964132 0.376835 0.358308 O\n0.969115 0.376704 0.859063 O\n0.964045 0.877645 0.356719 O\n0.965904 0.877746 0.860089 O\n0.359920 0.266766 0.142121 O\n0.357084 0.268947 0.641438 O\n0.360087 0.765446 0.141772 O\n0.356020 0.769149 0.641577 O\n0.855701 0.266409 0.140638 O\n0.854135 0.269932 0.642176 O\n0.867536 0.766254 0.142338 O\n0.856398 0.769213 0.641773 O\n0.211785 0.228009 0.356697 O\n0.218733 0.232248 0.859155 O\n0.214995 0.731481 0.358143 O\n0.213973 0.731743 0.859388 O\n0.714467 0.231170 0.358162 O\n0.715324 0.233425 0.859281 O\n0.711608 0.729865 0.357279 O\n0.716619 0.733702 0.859809 O\n0.425464 0.065181 0.250091 O\n0.424806 0.067826 0.750186 O\n0.417510 0.568253 0.244273 O\n0.424037 0.568057 0.750005 O\n0.917307 0.068144 0.244570 O\n0.924670 0.068061 0.750553 O\n0.925844 0.566205 0.249634 O\n0.923939 0.566500 0.750574 O\n0.174056 0.432774 0.249923 O\n0.175878 0.432677 0.750415 O\n0.167892 0.927809 0.244568 O\n0.174388 0.932938 0.750238 O\n0.673450 0.433197 0.249542 O\n0.673753 0.432215 0.756140 O\n0.675449 0.931986 0.250044 O\n0.674484 0.933326 0.749754 O\n",
"nsites": 144,
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"elements": [
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"Sm",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sm",
"density": 5.823822790859657,
"density_atomic": 0.06708075519974703,
"volume": 2146.6663511943148,
"volume_molar": 8.97744925808872,
"formula_full": "La28 Sm4 Mn32 O80",
"formula_reduced": "La7SmMn8O20",
"formula_anonymous": "AB7C8D20",
"energy": -1267.79200261,
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"updated_at": "2021-11-28T01:35:35.909000Z",
"spacegroup": 1
},
{
"id": "mp-752409",
"created_at": "2022-09-04T14:41:50.187167Z",
"structure_string": "V4 Ge4 O14\n1.0\n3.698298 4.203908 -0.076241\n-3.697910 4.203562 0.076361\n3.657637 0.000309 9.385660\nV Ge O\n4 4 14\ndirect\n0.377731 0.774246 0.021174 V\n0.274222 0.877742 0.478944 V\n0.725867 0.122216 0.521055 V\n0.622244 0.225822 0.978845 V\n0.807597 0.694530 0.705668 Ge\n0.805323 0.692215 0.205804 Ge\n0.194694 0.307785 0.794187 Ge\n0.192383 0.305462 0.294346 Ge\n0.081677 0.581576 0.749872 O\n0.918257 0.418394 0.250129 O\n0.677214 0.467372 0.614291 O\n0.032616 0.822706 0.114343 O\n0.967307 0.177337 0.885626 O\n0.322852 0.532566 0.385697 O\n0.399614 0.408835 0.899791 O\n0.091406 0.100282 0.399739 O\n0.908668 0.899642 0.600224 O\n0.600328 0.591217 0.100256 O\n0.376707 0.084519 0.634595 O\n0.415412 0.123427 0.134528 O\n0.584532 0.876637 0.865480 O\n0.623347 0.915475 0.365404 O\n",
"nsites": 22,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-O-V",
"density": 4.054883022033518,
"density_atomic": 0.07478860037873113,
"volume": 294.1624778186985,
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"formula_full": "V4 Ge4 O14",
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"energy": -173.8820267,
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"updated_at": "2021-11-28T01:35:31.713000Z",
"spacegroup": 15
},
{
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}