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{
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"results": [
{
"id": "mp-1075385",
"created_at": "2022-09-04T14:42:09.785914Z",
"structure_string": "Mg10 Si12\n1.0\n5.175296 0.000000 0.000000\n-1.011215 5.722229 0.000000\n-0.514639 -2.713328 13.471616\nMg Si\n10 12\ndirect\n0.294854 0.922679 0.165311 Mg\n0.404383 0.578033 0.506510 Mg\n0.758166 0.965200 0.634597 Mg\n0.077454 0.207779 0.354227 Mg\n0.811920 0.014942 0.057354 Mg\n0.872908 0.891749 0.833509 Mg\n0.883490 0.426290 0.579600 Mg\n0.929514 0.726705 0.411814 Mg\n0.466943 0.423774 0.092004 Mg\n0.973124 0.502563 0.970786 Mg\n0.486195 0.621614 0.918090 Si\n0.302625 0.981473 0.969561 Si\n0.539059 0.037693 0.426578 Si\n0.281536 0.127743 0.566683 Si\n0.409973 0.157363 0.824240 Si\n0.988227 0.463882 0.185366 Si\n0.609385 0.293258 0.293054 Si\n0.234126 0.831683 0.682030 Si\n0.477642 0.502649 0.719633 Si\n0.394958 0.637785 0.308552 Si\n0.787379 0.819631 0.222594 Si\n0.019541 0.361782 0.774397 Si\n",
"nsites": 22,
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"elements": [
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"formula_full": "Mg10 Si12",
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"updated_at": "2021-11-28T01:35:38.222000Z",
"spacegroup": 1
},
{
"id": "mp-637637",
"created_at": "2022-09-04T14:42:09.979109Z",
"structure_string": "Ce4 Rh4 C8\n1.0\n3.880689 0.000000 0.000000\n0.000000 3.880689 0.000000\n0.000000 0.000000 15.428700\nCe Rh C\n4 4 8\ndirect\n0.645849 0.356848 0.748212 Ce\n0.354151 0.643152 0.248212 Ce\n0.356848 0.354151 0.998212 Ce\n0.643152 0.645849 0.498212 Ce\n0.145972 0.154015 0.593928 Rh\n0.854028 0.845985 0.093928 Rh\n0.845985 0.145972 0.343928 Rh\n0.154015 0.854028 0.843928 Rh\n0.160534 0.850951 0.710845 C\n0.354333 0.151873 0.388626 C\n0.839466 0.149049 0.210845 C\n0.149049 0.160534 0.460845 C\n0.850951 0.839466 0.960845 C\n0.151873 0.645667 0.638626 C\n0.645667 0.848127 0.888626 C\n0.848127 0.354333 0.138626 C\n",
"nsites": 16,
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"elements": [
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"Rh",
"C"
],
"chemical_system": "C-Ce-Rh",
"density": 7.6338410103870125,
"density_atomic": 0.06886094349619208,
"volume": 232.35232030889586,
"volume_molar": 8.745364867579859,
"formula_full": "Ce4 Rh4 C8",
"formula_reduced": "CeRhC2",
"formula_anonymous": "ABC2",
"energy": -131.28667444,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:40.120000Z",
"spacegroup": 78
},
{
"id": "mp-1217372",
"created_at": "2022-09-04T14:42:10.020102Z",
"structure_string": "Th1 U1 Mn4 Si4\n1.0\n3.961122 0.000000 0.000000\n0.000000 3.961122 0.000000\n0.000000 0.000000 10.192601\nTh U Mn Si\n1 1 4 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.500000 0.500000 0.500000 U\n0.000000 0.500000 0.257255 Mn\n0.500000 0.000000 0.742745 Mn\n0.500000 0.000000 0.257255 Mn\n0.000000 0.500000 0.742745 Mn\n0.500000 0.500000 0.126032 Si\n0.000000 0.000000 0.617399 Si\n0.000000 0.000000 0.382601 Si\n0.500000 0.500000 0.873968 Si\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Th",
"U",
"Mn",
"Si"
],
"chemical_system": "Mn-Si-Th-U",
"density": 8.328930941319701,
"density_atomic": 0.06252857611750466,
"volume": 159.92687857161255,
"volume_molar": 9.631021740656784,
"formula_full": "Th1 U1 Mn4 Si4",
"formula_reduced": "ThU(MnSi)4",
"formula_anonymous": "ABC4D4",
"energy": -81.72877996,
"energy_per_atom": -8.172877996,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:42.228000Z",
"spacegroup": 123
},
{
"id": "mp-628680",
"created_at": "2022-09-04T14:42:10.047665Z",
"structure_string": "K20 Th4 P12 S48\n1.0\n11.586559 0.000000 0.000000\n0.000000 9.849234 0.000000\n0.000000 9.805032 20.308337\nK Th P S\n20 4 12 48\ndirect\n0.407890 0.557394 0.083627 K\n0.359375 0.698751 0.420739 K\n0.859375 0.301249 0.079261 K\n0.903825 0.721427 0.097235 K\n0.092110 0.557394 0.583627 K\n0.403825 0.278573 0.402765 K\n0.892144 0.079089 0.750282 K\n0.907890 0.442606 0.416373 K\n0.596175 0.721427 0.597235 K\n0.392144 0.920911 0.749718 K\n0.592110 0.442606 0.916373 K\n0.344139 0.372546 0.741945 K\n0.140625 0.698751 0.920739 K\n0.607856 0.079089 0.250282 K\n0.107856 0.920911 0.249718 K\n0.844139 0.627454 0.758055 K\n0.155861 0.372546 0.241945 K\n0.640625 0.301249 0.579261 K\n0.655861 0.627454 0.258055 K\n0.096175 0.278573 0.902765 K\n0.351699 0.025788 0.081359 Th\n0.148301 0.025788 0.581359 Th\n0.851699 0.974212 0.418641 Th\n0.648301 0.974212 0.918641 Th\n0.328909 0.988763 0.918938 P\n0.668996 0.334677 0.762493 P\n0.831004 0.334677 0.262493 P\n0.189404 0.300044 0.079132 P\n0.671091 0.011237 0.081062 P\n0.331004 0.665323 0.237507 P\n0.689404 0.699956 0.420868 P\n0.810596 0.699956 0.920868 P\n0.171091 0.988763 0.418938 P\n0.168996 0.665323 0.737507 P\n0.310596 0.300044 0.579132 P\n0.828909 0.011237 0.581062 P\n0.568654 0.145191 0.781709 S\n0.935684 0.180504 0.580405 S\n0.229527 0.904117 0.002636 S\n0.063096 0.142952 0.431591 S\n0.297365 0.196678 0.159150 S\n0.102093 0.474943 0.080754 S\n0.068654 0.854809 0.718291 S\n0.397907 0.474943 0.580754 S\n0.228006 0.066264 0.839401 S\n0.223105 0.750179 0.155694 S\n0.564316 0.180504 0.080405 S\n0.762562 0.404160 0.678919 S\n0.076145 0.489341 0.738282 S\n0.431346 0.854809 0.218291 S\n0.423855 0.489341 0.238282 S\n0.270473 0.904117 0.502636 S\n0.897907 0.525057 0.919246 S\n0.770473 0.095883 0.997364 S\n0.931346 0.145191 0.281709 S\n0.064316 0.819496 0.419595 S\n0.563096 0.857048 0.068409 S\n0.271994 0.066264 0.339401 S\n0.702635 0.803322 0.840850 S\n0.262562 0.595840 0.821081 S\n0.728006 0.933736 0.660599 S\n0.797365 0.803322 0.340850 S\n0.595112 0.876100 0.421663 S\n0.095112 0.123900 0.078337 S\n0.776895 0.249821 0.844306 S\n0.702776 0.642149 0.000908 S\n0.237438 0.595840 0.321081 S\n0.737438 0.404160 0.178919 S\n0.404888 0.123900 0.578337 S\n0.904888 0.876100 0.921663 S\n0.936904 0.857048 0.568409 S\n0.202635 0.196678 0.659150 S\n0.723105 0.249821 0.344306 S\n0.729527 0.095883 0.497364 S\n0.202776 0.357851 0.499092 S\n0.436904 0.142952 0.931591 S\n0.576145 0.510659 0.761718 S\n0.297224 0.357851 0.999092 S\n0.771994 0.933736 0.160599 S\n0.797224 0.642149 0.500908 S\n0.276895 0.750179 0.655694 S\n0.602093 0.525057 0.419246 S\n0.923855 0.510659 0.261718 S\n0.435684 0.819496 0.919595 S\n",
"nsites": 84,
"nelements": 4,
"elements": [
"K",
"Th",
"P",
"S"
],
"chemical_system": "K-P-S-Th",
"density": 2.5944012111992105,
"density_atomic": 0.0362449905988139,
"volume": 2317.561644028923,
"volume_molar": 16.61509814323713,
"formula_full": "K20 Th4 P12 S48",
"formula_reduced": "K5Th(PS4)3",
"formula_anonymous": "AB3C5D12",
"energy": -424.89345353,
"energy_per_atom": -5.058255399166667,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:40.408000Z",
"spacegroup": 14
},
{
"id": "mp-768746",
"created_at": "2022-09-04T14:42:10.189347Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n5.139672 0.000000 0.000000\n2.562643 7.411099 0.000000\n0.852288 0.890537 7.746229\nLi Cr Ga O\n8 6 2 16\ndirect\n0.999534 0.875087 0.875034 Li\n0.999974 0.625054 0.624679 Li\n0.999549 0.750070 0.250054 Li\n0.000451 0.249930 0.749946 Li\n0.000026 0.374946 0.375321 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000466 0.124913 0.124966 Li\n0.500021 0.687268 0.437542 Cr\n0.500289 0.812090 0.062415 Cr\n0.499979 0.312732 0.562458 Cr\n0.500091 0.937294 0.687554 Cr\n0.499909 0.062706 0.312446 Cr\n0.499711 0.187910 0.937585 Cr\n0.499951 0.562449 0.812642 Ga\n0.500049 0.437551 0.187358 Ga\n0.725799 0.723630 0.844721 O\n0.274171 0.776119 0.655188 O\n0.724306 0.849019 0.469821 O\n0.274384 0.401249 0.780126 O\n0.725655 0.473891 0.595034 O\n0.725616 0.598751 0.219874 O\n0.274345 0.526109 0.404966 O\n0.724246 0.099322 0.719990 O\n0.725829 0.223881 0.344812 O\n0.273444 0.650760 0.030055 O\n0.275694 0.150981 0.530179 O\n0.726556 0.349240 0.969945 O\n0.274201 0.276370 0.155279 O\n0.724121 0.974219 0.094738 O\n0.275754 0.900678 0.280010 O\n0.275879 0.025781 0.905262 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Cr",
"Ga",
"O"
],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.293700036613181,
"density_atomic": 0.10845301436682502,
"volume": 295.05864993079035,
"volume_molar": 5.552764757308699,
"formula_full": "Li8 Cr6 Ga2 O16",
"formula_reduced": "Li4Cr3GaO8",
"formula_anonymous": "AB3C4D8",
"energy": -234.55695386,
"energy_per_atom": -7.329904808125,
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"updated_at": "2021-11-28T01:35:41.530000Z",
"spacegroup": 2
},
{
"id": "mp-12381",
"created_at": "2022-09-04T14:42:10.211675Z",
"structure_string": "Pr3 Sn3 Rh3\n1.0\n3.765778 -6.522519 0.000000\n3.765778 6.522519 0.000000\n0.000000 0.000000 4.204462\nPr Sn Rh\n3 3 3\ndirect\n0.586854 0.000000 0.500000 Pr\n0.413146 0.413146 0.500000 Pr\n0.000000 0.586854 0.500000 Pr\n0.248767 0.000000 0.000000 Sn\n0.751233 0.751233 0.000000 Sn\n0.000000 0.248767 0.000000 Sn\n0.000000 0.000000 0.500000 Rh\n0.333333 0.666667 0.000000 Rh\n0.666667 0.333333 0.000000 Rh\n",
"nsites": 9,
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"elements": [
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],
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"density": 8.743707140214843,
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"volume": 206.5430063479117,
"volume_molar": 13.820345080229975,
"formula_full": "Pr3 Sn3 Rh3",
"formula_reduced": "PrSnRh",
"formula_anonymous": "ABC",
"energy": -55.98739284,
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"updated_at": "2021-11-28T01:35:40.059000Z",
"spacegroup": 189
},
{
"id": "mp-1175075",
"created_at": "2022-09-04T14:42:10.235628Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n3.003482 0.000000 0.000000\n0.185245 5.004786 0.000000\n0.424251 0.572139 14.416407\nLi Mn Co O\n7 2 3 12\ndirect\n0.998737 0.662840 0.833531 Li\n0.501987 0.505441 0.491787 Li\n0.006924 0.335228 0.175087 Li\n0.503300 0.171624 0.831435 Li\n0.992916 0.000718 0.491527 Li\n0.495029 0.821072 0.177940 Li\n0.999703 0.666764 0.333645 Li\n0.001643 0.999325 0.001170 Mn\n0.498906 0.833810 0.665522 Mn\n0.501938 0.499703 0.001634 Co\n0.998037 0.333800 0.664672 Co\n0.499908 0.167187 0.333058 Co\n0.475640 0.824257 0.924946 O\n0.966480 0.656023 0.586333 O\n0.494362 0.461512 0.258261 O\n0.966496 0.330919 0.924760 O\n0.510747 0.161863 0.589929 O\n0.013288 0.016418 0.260231 O\n0.491262 0.508786 0.743753 O\n0.986828 0.317223 0.405271 O\n0.524197 0.172105 0.075222 O\n0.033034 0.011463 0.745287 O\n0.505852 0.873741 0.407494 O\n0.032786 0.668178 0.077503 O\n",
"nsites": 24,
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"elements": [
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"volume": 216.70432566486502,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
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"energy": -156.37624523,
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"updated_at": "2021-11-28T01:35:39.111000Z",
"spacegroup": 1
},
{
"id": "mp-1048911",
"created_at": "2022-09-04T14:42:10.245157Z",
"structure_string": "Mg2 Co4 O8\n1.0\n5.178646 -2.975180 0.000000\n5.178646 2.975180 0.000000\n3.469377 0.000000 4.861428\nMg Co O\n2 4 8\ndirect\n0.004097 0.004097 0.004097 Mg\n0.625356 0.625356 0.625356 Mg\n0.245729 0.245729 0.245729 Co\n0.626226 0.120854 0.626226 Co\n0.626226 0.626226 0.120854 Co\n0.120854 0.626226 0.626226 Co\n0.844004 0.378380 0.378380 O\n0.378380 0.378380 0.844004 O\n0.378380 0.844004 0.378380 O\n0.381289 0.381289 0.381289 O\n0.867983 0.867983 0.867983 O\n0.870989 0.409497 0.870989 O\n0.870989 0.870989 0.409497 O\n0.409497 0.870989 0.870989 O\n",
"nsites": 14,
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],
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"density": 4.570662060608604,
"density_atomic": 0.09345546686445008,
"volume": 149.80397048688351,
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"formula_full": "Mg2 Co4 O8",
"formula_reduced": "Mg(CoO2)2",
"formula_anonymous": "AB2C4",
"energy": -95.45548122,
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"updated_at": "2021-11-28T01:35:37.520000Z",
"spacegroup": 160
},
{
"id": "mp-1112518",
"created_at": "2022-09-04T14:42:10.245852Z",
"structure_string": "Cs2 Rb1 Ga1 Br6\n1.0\n0.000000 5.854788 5.854788\n5.854788 0.000000 5.854788\n5.854788 5.854788 0.000000\nCs Rb Ga Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ga\n0.780027 0.219973 0.219973 Br\n0.219973 0.219973 0.780027 Br\n0.219973 0.780027 0.780027 Br\n0.219973 0.780027 0.219973 Br\n0.780027 0.219973 0.780027 Br\n0.780027 0.780027 0.219973 Br\n",
"nsites": 10,
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"elements": [
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"Rb",
"Ga",
"Br"
],
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"density": 3.725061641124599,
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"volume": 401.3871988650637,
"volume_molar": 24.172102108275258,
"formula_full": "Cs2 Rb1 Ga1 Br6",
"formula_reduced": "Cs2RbGaBr6",
"formula_anonymous": "ABC2D6",
"energy": -32.5920318,
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"spacegroup": 225
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{
"id": "mp-1100887",
"created_at": "2022-09-04T14:42:10.247787Z",
"structure_string": "Y7 Cu3 Te12\n1.0\n3.779347 -0.028925 13.797218\n0.076794 6.454315 42.366085\n0.052179 -0.057534 28.252921\nY Cu Te\n7 3 12\ndirect\n0.586169 0.995419 0.586743 Y\n0.999813 0.667173 0.998327 Y\n0.408203 0.333270 0.421911 Y\n0.589333 0.338158 0.571133 Y\n0.424674 0.670325 0.408124 Y\n0.571097 0.665487 0.589269 Y\n0.419046 0.997527 0.420260 Y\n0.189108 0.334722 0.189433 Cu\n0.808478 0.998742 0.813072 Cu\n0.813210 0.333655 0.808213 Cu\n0.124803 0.997586 0.132286 Te\n0.290534 0.000527 0.291453 Te\n0.121950 0.338197 0.122005 Te\n0.292093 0.332990 0.291832 Te\n0.132197 0.667189 0.124499 Te\n0.291473 0.667259 0.290896 Te\n0.707078 0.333489 0.709163 Te\n0.879697 0.332439 0.871384 Te\n0.708720 0.665090 0.710795 Te\n0.872230 0.667426 0.872442 Te\n0.710322 0.000387 0.707163 Te\n0.870471 0.996277 0.880297 Te\n",
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"nelements": 3,
"elements": [
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"Cu",
"Te"
],
"chemical_system": "Cu-Te-Y",
"density": 5.6115256929367945,
"density_atomic": 0.03171493146817158,
"volume": 693.6795692615235,
"volume_molar": 18.98834549285938,
"formula_full": "Y7 Cu3 Te12",
"formula_reduced": "Y7(CuTe4)3",
"formula_anonymous": "A3B7C12",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.690000Z",
"spacegroup": 1
},
{
"id": "mp-1221822",
"created_at": "2022-09-04T14:42:10.251235Z",
"structure_string": "Mn3 Co3 Te2 O12\n1.0\n-4.403104 2.550744 3.576195\n-4.426489 -2.562160 -3.597258\n0.001625 -5.108172 3.583456\nMn Co Te O\n3 3 2 12\ndirect\n0.562940 0.251699 0.048894 Mn\n0.049143 0.437189 0.747982 Mn\n0.746783 0.950753 0.563013 Mn\n0.255491 0.053586 0.438540 Co\n0.436339 0.743364 0.947491 Co\n0.945925 0.568784 0.253710 Co\n0.494800 0.505041 0.494836 Te\n0.004087 0.996995 0.003402 Te\n0.796496 0.570265 0.557508 O\n0.554562 0.203602 0.430647 O\n0.428906 0.444156 0.796619 O\n0.197332 0.427332 0.424964 O\n0.426086 0.800619 0.571374 O\n0.576338 0.572588 0.198387 O\n0.052402 0.084701 0.704585 O\n0.704656 0.948305 0.913745 O\n0.915537 0.294543 0.050574 O\n0.959959 0.912897 0.302492 O\n0.304065 0.036205 0.088946 O\n0.088153 0.697375 0.962291 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Co-Mn-O-Te",
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"density_atomic": 0.08242053750246268,
"volume": 242.65796615803933,
"volume_molar": 7.306602143695146,
"formula_full": "Mn3 Co3 Te2 O12",
"formula_reduced": "Mn3Co3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
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"formation_energy": null,
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"energy_uncorrected": -129.55673698,
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"updated_at": "2021-11-28T01:35:36.616000Z",
"spacegroup": 146
},
{
"id": "mp-1041256",
"created_at": "2022-09-04T14:42:10.258681Z",
"structure_string": "Ni12 O24\n1.0\n2.805476 -4.859226 0.000000\n2.805476 4.859226 0.000000\n0.000000 0.000000 14.168917\nNi O\n12 24\ndirect\n0.834992 0.165008 0.832699 Ni\n0.834992 0.669985 0.832699 Ni\n0.501313 0.498687 0.494859 Ni\n0.330015 0.165008 0.832699 Ni\n0.501313 0.002625 0.494859 Ni\n0.333333 0.666667 0.332862 Ni\n0.333333 0.666667 0.709246 Ni\n0.167025 0.832975 0.170712 Ni\n0.997375 0.498687 0.494859 Ni\n0.167025 0.334051 0.170712 Ni\n0.665949 0.832975 0.170712 Ni\n0.666667 0.333333 0.048827 Ni\n0.147927 0.852073 0.904363 O\n0.000000 0.000000 0.763894 O\n0.147927 0.295855 0.904363 O\n0.704145 0.852073 0.904363 O\n0.813952 0.186048 0.568226 O\n0.977632 0.488816 0.763312 O\n0.666667 0.333333 0.427327 O\n0.511184 0.022368 0.763312 O\n0.666667 0.333333 0.902964 O\n0.813952 0.627903 0.568226 O\n0.372097 0.186048 0.568226 O\n0.511184 0.488816 0.763312 O\n0.481925 0.518075 0.246877 O\n0.631209 0.815604 0.418941 O\n0.184396 0.368791 0.418941 O\n0.333333 0.666667 0.102580 O\n0.333333 0.666667 0.564904 O\n0.481925 0.963850 0.246877 O\n0.036150 0.518075 0.246877 O\n0.184396 0.815604 0.418941 O\n0.306657 0.153329 0.098291 O\n0.846671 0.693343 0.098291 O\n0.000000 0.000000 0.238077 O\n0.846671 0.153329 0.098291 O\n",
"nsites": 36,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "Ni-O",
"density": 4.677997361788056,
"density_atomic": 0.0931884724287154,
"volume": 386.3138761882617,
"volume_molar": 6.46232372207479,
"formula_full": "Ni12 O24",
"formula_reduced": "NiO2",
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"energy": -207.063908,
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"energy_above_hull": null,
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"energy_uncorrected": -160.083908,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.987000Z",
"spacegroup": 156
}
]
}