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{
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"results": [
{
"id": "mp-1094022",
"created_at": "2022-09-04T14:48:03.155917Z",
"structure_string": "Zn8 Ga16 S32\n1.0\n0.000000 9.417560 10.009630\n6.052868 0.000000 10.009630\n6.052868 9.417560 0.000000\nZn Ga S\n8 16 32\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Zn\n0.500000 0.500000 0.500000 Zn\n0.750000 0.750000 0.750000 Zn\n0.744256 0.255744 0.744256 Zn\n0.255744 0.744256 0.255744 Zn\n0.505744 0.994256 0.505744 Zn\n0.994256 0.505744 0.994256 Zn\n0.160045 0.480832 0.593339 Ga\n0.593339 0.765783 0.160045 Ga\n0.480832 0.160045 0.765783 Ga\n0.765783 0.593339 0.480832 Ga\n0.089955 0.769168 0.656661 Ga\n0.656661 0.484217 0.089955 Ga\n0.769168 0.089955 0.484217 Ga\n0.484217 0.656661 0.769168 Ga\n0.511322 0.261425 0.241016 Ga\n0.241016 0.986236 0.511322 Ga\n0.261425 0.511322 0.986236 Ga\n0.986236 0.241016 0.261425 Ga\n0.738678 0.988575 0.008984 Ga\n0.008984 0.263764 0.738678 Ga\n0.988575 0.738678 0.263764 Ga\n0.263764 0.008984 0.988575 Ga\n0.036006 0.725662 0.032955 S\n0.032955 0.205378 0.036006 S\n0.725662 0.036006 0.205378 S\n0.205378 0.032955 0.725662 S\n0.213994 0.524338 0.217045 S\n0.217045 0.044622 0.213994 S\n0.524338 0.213994 0.044622 S\n0.044622 0.217045 0.524338 S\n0.529439 0.718321 0.538172 S\n0.538172 0.214068 0.529439 S\n0.718321 0.529439 0.214068 S\n0.214068 0.538172 0.718321 S\n0.720561 0.531679 0.711828 S\n0.711828 0.035932 0.720561 S\n0.531679 0.720561 0.035932 S\n0.035932 0.711828 0.531679 S\n0.787845 0.772649 0.963555 S\n0.963555 0.475951 0.787845 S\n0.772649 0.787845 0.475951 S\n0.475951 0.963555 0.772648 S\n0.462155 0.477352 0.286445 S\n0.286445 0.774049 0.462155 S\n0.477352 0.462155 0.774049 S\n0.774049 0.286445 0.477351 S\n0.447766 0.973860 0.314172 S\n0.314172 0.264202 0.447766 S\n0.973860 0.447766 0.264202 S\n0.264202 0.314172 0.973860 S\n0.802234 0.276140 0.935828 S\n0.935828 0.985798 0.802234 S\n0.276140 0.802234 0.985798 S\n0.985798 0.935828 0.276140 S\n",
"nsites": 56,
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"elements": [
"Zn",
"Ga",
"S"
],
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"volume": 1141.1628337896457,
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"formula_full": "Zn8 Ga16 S32",
"formula_reduced": "Zn(GaS2)2",
"formula_anonymous": "AB2C4",
"energy": -232.25122835,
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"total_magnetization": 6.72e-05,
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"updated_at": "2021-11-28T01:38:20.421000Z",
"spacegroup": 70
},
{
"id": "mp-1074815",
"created_at": "2022-09-04T14:48:03.159380Z",
"structure_string": "Mg14 Si8\n1.0\n3.290642 0.000000 0.000000\n0.043283 9.263410 0.000000\n0.116733 0.954511 14.280299\nMg Si\n14 8\ndirect\n0.622555 0.939060 0.126406 Mg\n0.144762 0.453923 0.506027 Mg\n0.646098 0.605817 0.647650 Mg\n0.647889 0.313680 0.364468 Mg\n0.632693 0.418787 0.171468 Mg\n0.642730 0.844402 0.770315 Mg\n0.640716 0.185150 0.577587 Mg\n0.641416 0.700677 0.430520 Mg\n0.149364 0.797803 0.956856 Mg\n0.139559 0.218411 0.050622 Mg\n0.654760 0.496206 0.968897 Mg\n0.644896 0.077206 0.902275 Mg\n0.586908 0.003643 0.385536 Mg\n0.130742 0.893089 0.577435 Mg\n0.145588 0.318316 0.856155 Si\n0.115098 0.147910 0.239923 Si\n0.139496 0.550657 0.304392 Si\n0.149586 0.358679 0.690868 Si\n0.155262 0.594299 0.817528 Si\n0.118557 0.675479 0.137682 Si\n0.116787 0.815784 0.281970 Si\n0.138187 0.087422 0.731807 Si\n",
"nsites": 22,
"nelements": 2,
"elements": [
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"Si"
],
"chemical_system": "Mg-Si",
"density": 2.15512945025155,
"density_atomic": 0.05053983935298618,
"volume": 435.30015689889836,
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"formula_full": "Mg14 Si8",
"formula_reduced": "Mg7Si4",
"formula_anonymous": "A4B7",
"energy": -61.97148931,
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"updated_at": "2021-11-28T01:38:20.895000Z",
"spacegroup": 1
},
{
"id": "mp-1079914",
"created_at": "2022-09-04T14:48:03.240506Z",
"structure_string": "Hf4 Sb4\n1.0\n5.632466 0.000000 0.000000\n0.000000 5.632466 0.000000\n0.000000 0.000000 5.632466\nHf Sb\n4 4\ndirect\n0.356043 0.856043 0.643957 Hf\n0.856043 0.643957 0.356043 Hf\n0.643957 0.356043 0.856043 Hf\n0.143957 0.143957 0.143957 Hf\n0.656304 0.156304 0.343696 Sb\n0.156304 0.343696 0.656304 Sb\n0.343696 0.656304 0.156304 Sb\n0.843696 0.843696 0.843696 Sb\n",
"nsites": 8,
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"elements": [
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"Sb"
],
"chemical_system": "Hf-Sb",
"density": 11.160826796506793,
"density_atomic": 0.04477073771175409,
"volume": 178.688143391921,
"volume_molar": 13.451064395615152,
"formula_full": "Hf4 Sb4",
"formula_reduced": "HfSb",
"formula_anonymous": "AB",
"energy": -61.4553276,
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"updated_at": "2021-11-28T01:38:23.832000Z",
"spacegroup": 198
},
{
"id": "mp-1228031",
"created_at": "2022-09-04T14:48:03.071903Z",
"structure_string": "Ba8 Sr1 B6 N12\n1.0\n8.047806 0.000000 0.000000\n0.000000 8.047806 0.000000\n0.000000 0.000000 8.047806\nBa Sr B N\n8 1 6 12\ndirect\n0.737982 0.737982 0.262018 Ba\n0.262018 0.262018 0.737982 Ba\n0.737982 0.262018 0.737982 Ba\n0.262018 0.737982 0.262018 Ba\n0.262018 0.737982 0.737982 Ba\n0.737982 0.262018 0.262018 Ba\n0.737982 0.737982 0.737982 Ba\n0.262018 0.262018 0.262018 Ba\n0.000000 0.000000 0.000000 Sr\n0.500000 0.000000 0.000000 B\n0.000000 0.500000 0.500000 B\n0.000000 0.000000 0.500000 B\n0.500000 0.500000 0.000000 B\n0.000000 0.500000 0.000000 B\n0.500000 0.000000 0.500000 B\n0.500000 0.500000 0.167565 N\n0.000000 0.000000 0.668943 N\n0.000000 0.331057 0.000000 N\n0.500000 0.832435 0.500000 N\n0.331057 0.000000 0.000000 N\n0.832435 0.500000 0.500000 N\n0.000000 0.000000 0.331057 N\n0.500000 0.500000 0.832435 N\n0.000000 0.668943 0.000000 N\n0.500000 0.167565 0.500000 N\n0.668943 0.000000 0.000000 N\n0.167565 0.500000 0.500000 N\n",
"nsites": 27,
"nelements": 4,
"elements": [
"Ba",
"Sr",
"B",
"N"
],
"chemical_system": "B-Ba-N-Sr",
"density": 4.521211439834103,
"density_atomic": 0.05180017988222908,
"volume": 521.2337111837483,
"volume_molar": 11.62571399113229,
"formula_full": "Ba8 Sr1 B6 N12",
"formula_reduced": "Ba8Sr(BN2)6",
"formula_anonymous": "AB6C8D12",
"energy": -189.09610668,
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"updated_at": "2021-11-28T01:38:13.580000Z",
"spacegroup": 221
},
{
"id": "mp-555913",
"created_at": "2022-09-04T14:48:03.079013Z",
"structure_string": "Y4 Mo4 O16 F4\n1.0\n12.460772 0.000000 0.000000\n0.000000 5.279353 0.000000\n0.000000 2.645632 6.207312\nY Mo O F\n4 4 16 4\ndirect\n0.051468 0.360998 0.799988 Y\n0.948532 0.639002 0.200012 Y\n0.448532 0.360998 0.299988 Y\n0.551468 0.639002 0.700012 Y\n0.356631 0.078333 0.869946 Mo\n0.856631 0.921667 0.630054 Mo\n0.143369 0.078333 0.369946 Mo\n0.643369 0.921667 0.130054 Mo\n0.777168 0.807603 0.205126 O\n0.569017 0.996561 0.336927 O\n0.722832 0.807603 0.705126 O\n0.434627 0.307958 0.961994 O\n0.222832 0.192397 0.794874 O\n0.846910 0.237918 0.407513 O\n0.346910 0.762082 0.092487 O\n0.653090 0.237918 0.907513 O\n0.277168 0.192397 0.294874 O\n0.930983 0.996561 0.836927 O\n0.934627 0.692042 0.538006 O\n0.565373 0.692042 0.038006 O\n0.153090 0.762082 0.592487 O\n0.430983 0.003439 0.663073 O\n0.069017 0.003439 0.163073 O\n0.065373 0.307958 0.461994 O\n0.902128 0.455271 0.963462 F\n0.402128 0.544729 0.536538 F\n0.097872 0.544729 0.036538 F\n0.597872 0.455271 0.463462 F\n",
"nsites": 28,
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"elements": [
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"Mo",
"O",
"F"
],
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"density": 4.356706499932605,
"density_atomic": 0.06856915617087563,
"volume": 408.3468656114635,
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"formula_full": "Y4 Mo4 O16 F4",
"formula_reduced": "YMoO4F",
"formula_anonymous": "ABCD4",
"energy": -239.54818951,
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"updated_at": "2021-11-28T01:38:22.083000Z",
"spacegroup": 14
},
{
"id": "mp-1047057",
"created_at": "2022-09-04T14:48:03.113483Z",
"structure_string": "Sn6 P8 O28\n1.0\n8.933180 0.000000 0.000000\n0.000000 8.927656 0.000000\n0.000000 3.158855 8.619268\nSn P O\n6 8 28\ndirect\n0.604904 0.244021 0.416904 Sn\n0.895096 0.244021 0.916904 Sn\n0.104904 0.755979 0.083096 Sn\n0.500000 0.000000 0.000000 Sn\n0.395096 0.755979 0.583096 Sn\n0.000000 0.000000 0.500000 Sn\n0.694805 0.885487 0.322734 P\n0.997232 0.647355 0.777440 P\n0.502768 0.647355 0.277440 P\n0.497232 0.352645 0.722560 P\n0.002768 0.352645 0.222560 P\n0.305195 0.114513 0.677266 P\n0.805195 0.885487 0.822734 P\n0.194805 0.114513 0.177266 P\n0.551568 0.232272 0.881254 O\n0.665271 0.005475 0.155737 O\n0.084566 0.100013 0.056237 O\n0.357784 0.097305 0.135284 O\n0.834729 0.005475 0.655737 O\n0.415434 0.100013 0.556237 O\n0.334729 0.994525 0.844263 O\n0.915434 0.899987 0.943763 O\n0.642216 0.902695 0.864716 O\n0.165271 0.994525 0.344263 O\n0.584566 0.899987 0.443763 O\n0.831035 0.709678 0.810603 O\n0.106434 0.651728 0.904054 O\n0.857784 0.902695 0.364716 O\n0.051568 0.767728 0.618746 O\n0.475663 0.515609 0.734153 O\n0.668965 0.709678 0.310603 O\n0.893566 0.348272 0.095946 O\n0.448432 0.767728 0.118746 O\n0.975663 0.484391 0.765847 O\n0.024337 0.515609 0.234153 O\n0.168965 0.290322 0.189397 O\n0.606434 0.348272 0.595946 O\n0.331035 0.290322 0.689397 O\n0.524337 0.484391 0.265847 O\n0.948432 0.232272 0.381254 O\n0.142216 0.097305 0.635284 O\n0.393566 0.651728 0.404054 O\n",
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"formula_full": "Sn6 P8 O28",
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{
"id": "mp-977204",
"created_at": "2022-09-04T14:48:03.295690Z",
"structure_string": "Na1 Tl2 Sb1\n1.0\n0.000000 3.918172 3.918172\n3.918172 0.000000 3.918172\n3.918172 3.918172 0.000000\nNa Tl Sb\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Na\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 4,
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"density": 7.640100658778131,
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"volume": 120.30411590663887,
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"formula_full": "Na1 Tl2 Sb1",
"formula_reduced": "NaTl2Sb",
"formula_anonymous": "ABC2",
"energy": -10.95247703,
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"updated_at": "2021-11-28T01:38:19.044000Z",
"spacegroup": 225
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{
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{
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"structure_string": "Hg6 H12 Pt2 N4 Cl16\n1.0\n3.354962 9.680514 0.000000\n-3.354962 9.680514 0.000000\n0.000000 1.902103 13.154923\nHg H Pt N Cl\n6 12 2 4 16\ndirect\n0.000000 0.000000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.816600 0.787090 0.920214 Hg\n0.212910 0.183400 0.579786 Hg\n0.183400 0.212910 0.079786 Hg\n0.787090 0.816600 0.420214 Hg\n0.244732 0.514926 0.218708 H\n0.485074 0.755268 0.281292 H\n0.755268 0.485074 0.781292 H\n0.514926 0.244732 0.718708 H\n0.441983 0.381958 0.293127 H\n0.618042 0.558017 0.206873 H\n0.558017 0.618042 0.706873 H\n0.381958 0.441983 0.793127 H\n0.468234 0.408692 0.168740 H\n0.591308 0.531766 0.331260 H\n0.531766 0.591308 0.831260 H\n0.408692 0.468234 0.668740 H\n0.229395 0.770605 0.250000 Pt\n0.770605 0.229395 0.750000 Pt\n0.363773 0.484857 0.230694 N\n0.515143 0.636227 0.269306 N\n0.636227 0.515143 0.769306 N\n0.484857 0.363773 0.730694 N\n0.775779 0.349251 0.033400 Cl\n0.650749 0.224221 0.466600 Cl\n0.224221 0.650749 0.966600 Cl\n0.349251 0.775779 0.533400 Cl\n0.586482 0.111602 0.992448 Cl\n0.888398 0.413518 0.507552 Cl\n0.413518 0.888398 0.007552 Cl\n0.111602 0.586482 0.492448 Cl\n0.025397 0.467161 0.850409 Cl\n0.532839 0.974603 0.649591 Cl\n0.974603 0.532839 0.149591 Cl\n0.467161 0.025397 0.350409 Cl\n0.907862 0.926725 0.227350 Cl\n0.073275 0.092138 0.272650 Cl\n0.092138 0.073275 0.772650 Cl\n0.926725 0.907862 0.727350 Cl\n",
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