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{
"id": "mp-1042722",
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"structure_string": "Mg4 Co4 As8 O28\n1.0\n8.651916 0.000000 0.000000\n0.000000 7.310302 0.000000\n0.000000 3.928843 8.875255\nMg Co As O\n4 4 8 28\ndirect\n0.078547 0.724394 0.895022 Mg\n0.578547 0.275606 0.604978 Mg\n0.921453 0.275606 0.104978 Mg\n0.421453 0.724394 0.395022 Mg\n0.945997 0.180531 0.684077 Co\n0.445997 0.819469 0.815923 Co\n0.054003 0.819469 0.315923 Co\n0.554003 0.180531 0.184077 Co\n0.773145 0.567036 0.749492 As\n0.273145 0.432964 0.750508 As\n0.226855 0.432964 0.250508 As\n0.726855 0.567036 0.249492 As\n0.721871 0.984019 0.957948 As\n0.221871 0.015981 0.542052 As\n0.278129 0.015981 0.042052 As\n0.778129 0.984019 0.457948 As\n0.729554 0.142484 0.048191 O\n0.229554 0.857516 0.451809 O\n0.270446 0.857516 0.951809 O\n0.770446 0.142484 0.548191 O\n0.595728 0.652934 0.763617 O\n0.095728 0.347066 0.736383 O\n0.404272 0.347066 0.236383 O\n0.904272 0.652934 0.263617 O\n0.900049 0.536269 0.892206 O\n0.400049 0.463731 0.607794 O\n0.099951 0.463731 0.107794 O\n0.599951 0.536269 0.392206 O\n0.858122 0.749824 0.580740 O\n0.358122 0.250176 0.919260 O\n0.141878 0.250176 0.419260 O\n0.641878 0.749824 0.080740 O\n0.918425 0.038711 0.322936 O\n0.418425 0.961289 0.177064 O\n0.081575 0.961289 0.677064 O\n0.581575 0.038711 0.822936 O\n0.736259 0.364145 0.204935 O\n0.236259 0.635855 0.295065 O\n0.263741 0.635855 0.795065 O\n0.763741 0.364145 0.704935 O\n0.601700 0.953058 0.391540 O\n0.101700 0.046942 0.108460 O\n0.398300 0.046942 0.608460 O\n0.898300 0.953058 0.891540 O\n",
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{
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"structure_string": "Sn2 Au2\n1.0\n2.209437 -3.826856 0.000000\n2.209437 3.826856 0.000000\n0.000000 0.000000 5.664444\nSn Au\n2 2\ndirect\n0.666667 0.333333 0.750000 Sn\n0.333333 0.666667 0.250000 Sn\n0.000000 0.000000 0.500000 Au\n0.000000 0.000000 0.000000 Au\n",
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"volume": 95.78798255068479,
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"formula_full": "Sn2 Au2",
"formula_reduced": "SnAu",
"formula_anonymous": "AB",
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{
"id": "mp-21020",
"created_at": "2022-09-04T14:39:10.845233Z",
"structure_string": "Sr2 U1 O4\n1.0\n-2.209393 2.209393 6.458548\n2.209393 -2.209393 6.458548\n2.209393 2.209393 -6.458548\nSr U O\n2 1 4\ndirect\n0.352172 0.352172 0.000000 Sr\n0.647828 0.647828 0.000000 Sr\n0.000000 0.000000 0.000000 U\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.169916 0.169916 0.000000 O\n0.830084 0.830084 0.000000 O\n",
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{
"id": "mp-765771",
"created_at": "2022-09-04T14:39:10.849959Z",
"structure_string": "Li4 Fe4 Si8 O22\n1.0\n7.076584 0.000000 0.000000\n-2.735994 7.150518 0.000000\n-1.973242 -2.080239 9.184154\nLi Fe Si O\n4 4 8 22\ndirect\n0.089109 0.411780 0.563688 Li\n0.625675 0.382634 0.553673 Li\n0.374325 0.617366 0.446327 Li\n0.910891 0.588220 0.436312 Li\n0.331132 0.226103 0.755023 Fe\n0.887912 0.344161 0.789753 Fe\n0.112088 0.655839 0.210247 Fe\n0.668868 0.773897 0.244977 Fe\n0.752769 0.632019 0.948825 Si\n0.047288 0.776224 0.760264 Si\n0.472467 0.776247 0.766808 Si\n0.220157 0.025836 0.399727 Si\n0.779843 0.974164 0.600273 Si\n0.527533 0.223753 0.233192 Si\n0.952712 0.223776 0.239736 Si\n0.247231 0.367981 0.051175 Si\n0.183873 0.352402 0.875241 O\n0.590470 0.739404 0.920661 O\n0.660730 0.411245 0.850254 O\n0.974500 0.756466 0.911608 O\n0.304938 0.867193 0.806950 O\n0.644312 0.956654 0.723102 O\n0.349964 0.182181 0.551678 O\n0.377078 0.585659 0.640441 O\n0.858382 0.196708 0.590537 O\n0.996019 0.944223 0.686786 O\n0.936216 0.567261 0.650466 O\n0.063784 0.432739 0.349534 O\n0.003981 0.055777 0.313214 O\n0.141618 0.803292 0.409463 O\n0.622922 0.414341 0.359559 O\n0.650036 0.817819 0.448322 O\n0.355688 0.043346 0.276898 O\n0.695062 0.132807 0.193050 O\n0.025500 0.243534 0.088392 O\n0.339270 0.588755 0.149746 O\n0.409530 0.260596 0.079339 O\n0.816127 0.647598 0.124759 O\n",
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"elements": [
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"volume": 464.7295924195379,
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"formula_full": "Li4 Fe4 Si8 O22",
"formula_reduced": "Li2Fe2Si4O11",
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"energy": -296.83001012,
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"spacegroup": 2
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{
"id": "mp-850915",
"created_at": "2022-09-04T14:39:10.855011Z",
"structure_string": "Li2 Fe4 O4 F6\n1.0\n1.924288 5.023476 0.000000\n-1.924288 5.023476 0.000000\n0.000000 0.147000 10.214189\nLi Fe O F\n2 4 4 6\ndirect\n0.868839 0.868839 0.057399 Li\n0.131161 0.131161 0.942601 Li\n0.862539 0.862539 0.452406 Fe\n0.815097 0.815097 0.749309 Fe\n0.184903 0.184903 0.250691 Fe\n0.137461 0.137461 0.547594 Fe\n0.956500 0.956500 0.619837 O\n0.304092 0.304092 0.418495 O\n0.695908 0.695908 0.581505 O\n0.043500 0.043500 0.380163 O\n0.948555 0.948555 0.882674 F\n0.309418 0.309418 0.095982 F\n0.741178 0.741178 0.254317 F\n0.258822 0.258822 0.745683 F\n0.690582 0.690582 0.904018 F\n0.051445 0.051445 0.117326 F\n",
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{
"id": "mp-758080",
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"structure_string": "Li4 V4 C8 O24\n1.0\n7.707551 0.000000 0.000000\n-2.079435 7.679992 0.000000\n-1.932663 -2.162945 8.019926\nLi V C O\n4 4 8 24\ndirect\n0.701116 0.666251 0.505413 Li\n0.018746 0.217092 0.841429 Li\n0.981254 0.782908 0.158571 Li\n0.298884 0.333749 0.494587 Li\n0.260766 0.720775 0.444305 V\n0.529944 0.792912 0.955101 V\n0.470056 0.207088 0.044899 V\n0.739234 0.279225 0.555695 V\n0.261924 0.992420 0.758008 C\n0.680480 0.941223 0.704580 C\n0.156256 0.530689 0.729832 C\n0.377326 0.538517 0.230043 C\n0.622674 0.461483 0.769957 C\n0.843744 0.469311 0.270168 C\n0.319520 0.058777 0.295420 C\n0.738076 0.007580 0.241992 C\n0.212012 0.920577 0.324095 O\n0.168059 0.882467 0.618638 O\n0.413839 0.977700 0.854981 O\n0.543403 0.824143 0.584005 O\n0.393400 0.705747 0.239783 O\n0.773674 0.863358 0.176129 O\n0.726438 0.915914 0.851708 O\n0.993116 0.590788 0.269888 O\n0.204078 0.529278 0.593010 O\n0.256789 0.645386 0.868607 O\n0.312708 0.479475 0.345049 O\n0.423581 0.443094 0.119508 O\n0.576419 0.556906 0.880492 O\n0.687292 0.520525 0.654951 O\n0.743211 0.354614 0.131393 O\n0.795922 0.470722 0.406990 O\n0.006884 0.409212 0.730112 O\n0.273562 0.084086 0.148292 O\n0.226326 0.136642 0.823871 O\n0.606600 0.294253 0.760217 O\n0.456597 0.175857 0.415995 O\n0.586161 0.022300 0.145019 O\n0.831941 0.117533 0.381362 O\n0.787988 0.079423 0.675905 O\n",
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{
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"structure_string": "Lu1 Sc1 Pd2\n1.0\n0.000000 3.381613 3.381613\n3.381613 0.000000 3.381613\n3.381613 3.381613 0.000000\nLu Sc Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Sc\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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{
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{
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{
"id": "mp-765390",
"created_at": "2022-09-04T14:39:10.894032Z",
"structure_string": "Mn12 O2 F22\n1.0\n5.880199 0.000000 0.000000\n0.000000 4.942669 0.000000\n0.000000 0.082507 16.262713\nMn O F\n12 2 22\ndirect\n0.170340 0.996888 0.330492 Mn\n0.835264 0.011922 0.161262 Mn\n0.208060 0.000000 0.000000 Mn\n0.170340 0.003112 0.669508 Mn\n0.830663 0.000000 0.500000 Mn\n0.835264 0.988078 0.838738 Mn\n0.330007 0.500000 0.500000 Mn\n0.339004 0.514144 0.841165 Mn\n0.339004 0.485856 0.158835 Mn\n0.633339 0.500000 0.000000 Mn\n0.667525 0.502281 0.331262 Mn\n0.667525 0.497719 0.668738 Mn\n0.399992 0.281377 0.053693 O\n0.399992 0.718623 0.946307 O\n0.106979 0.236074 0.220443 F\n0.104699 0.229506 0.558521 F\n0.114164 0.217598 0.890726 F\n0.878868 0.248234 0.048654 F\n0.895873 0.231666 0.389615 F\n0.889845 0.220884 0.725961 F\n0.605280 0.265582 0.223246 F\n0.394560 0.267130 0.390028 F\n0.603619 0.269250 0.558790 F\n0.383158 0.285665 0.730101 F\n0.609792 0.270186 0.886750 F\n0.609792 0.729814 0.113250 F\n0.383158 0.714335 0.269899 F\n0.603619 0.730750 0.441210 F\n0.605280 0.734418 0.776754 F\n0.394560 0.732870 0.609972 F\n0.114164 0.782402 0.109274 F\n0.104699 0.770494 0.441479 F\n0.889845 0.779116 0.274039 F\n0.878868 0.751766 0.951346 F\n0.106979 0.763926 0.779557 F\n0.895873 0.768334 0.610385 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 3.8969095187159,
"density_atomic": 0.07616508857264455,
"volume": 472.65749537813525,
"volume_molar": 7.906694356767167,
"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -264.11542051,
"energy_per_atom": -7.33653945861111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -232.56142051,
"band_gap": 0.2917999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 58.0004079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.088000Z",
"spacegroup": 3
},
{
"id": "mp-1214785",
"created_at": "2022-09-04T14:39:10.895305Z",
"structure_string": "Ba4 Au2 O8\n1.0\n7.590903 0.000000 0.000000\n0.000000 7.590903 0.000000\n-3.795451 -3.795451 4.513281\nBa Au O\n4 2 8\ndirect\n0.625000 0.875000 0.250000 Ba\n0.625000 0.375000 0.250000 Ba\n0.625000 0.375000 0.750000 Ba\n0.125000 0.375000 0.750000 Ba\n0.000000 0.000000 0.000000 Au\n0.250000 0.750000 0.500000 Au\n0.329495 0.069185 0.136257 O\n0.806762 0.067073 0.136257 O\n0.317073 0.079495 0.636257 O\n0.920505 0.680815 0.363743 O\n0.319185 0.556762 0.636257 O\n0.443238 0.682927 0.363743 O\n0.932927 0.670505 0.863743 O\n0.930815 0.193238 0.863743 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ba",
"Au",
"O"
],
"chemical_system": "Au-Ba-O",
"density": 6.839984792215028,
"density_atomic": 0.053833024212532214,
"volume": 260.0634128361087,
"volume_molar": 11.186703418750264,
"formula_full": "Ba4 Au2 O8",
"formula_reduced": "Ba2AuO4",
"formula_anonymous": "AB2C4",
"energy": -74.87316143,
"energy_per_atom": -5.348082959285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.37716143,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9994465,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.234000Z",
"spacegroup": 141
}
]
}