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{
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"results": [
{
"id": "mp-1039524",
"created_at": "2022-09-04T14:47:24.840326Z",
"structure_string": "Ce2 Mg4\n1.0\n2.968753 -5.163854 0.000000\n2.968753 5.163854 0.000000\n0.000000 0.000000 5.125615\nCe Mg\n2 4\ndirect\n0.628789 0.628789 0.750000 Ce\n0.371211 0.371211 0.250000 Ce\n0.972974 0.316675 0.750000 Mg\n0.316675 0.972974 0.750000 Mg\n0.683325 0.027026 0.250000 Mg\n0.027026 0.683325 0.250000 Mg\n",
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"elements": [
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{
"id": "mp-1079970",
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"structure_string": "Se1 Br6 O2\n1.0\n0.000000 4.903004 4.903004\n4.903004 0.000000 4.903004\n4.903004 4.903004 0.000000\nSe Br O\n1 6 2\ndirect\n0.000000 0.000000 0.000000 Se\n0.259341 0.259341 0.740659 Br\n0.740659 0.259341 0.740659 Br\n0.259341 0.740659 0.740659 Br\n0.740659 0.740659 0.259341 Br\n0.259341 0.740659 0.259341 Br\n0.740659 0.259341 0.259341 Br\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n",
"nsites": 9,
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"elements": [
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"density": 4.158781042026002,
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"volume": 235.7310216002867,
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"formula_full": "Se1 Br6 O2",
"formula_reduced": "Se(Br3O)2",
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"spacegroup": 225
},
{
"id": "mp-1219909",
"created_at": "2022-09-04T14:47:03.560944Z",
"structure_string": "Pr2 In3 Cu1\n1.0\n0.000000 0.000000 -3.855233\n-2.419679 -4.190979 0.000000\n-7.295031 4.211762 0.000000\nPr In Cu\n2 3 1\ndirect\n0.000000 0.999986 0.006591 Pr\n0.000000 0.499982 0.495512 Pr\n0.500000 0.499988 0.836880 In\n0.500000 0.499978 0.182393 In\n0.500000 0.999895 0.648127 In\n0.500000 0.999971 0.330498 Cu\n",
"nsites": 6,
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"density": 7.288696639525836,
"density_atomic": 0.038178530225698594,
"volume": 157.1563903725477,
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"formula_full": "Pr2 In3 Cu1",
"formula_reduced": "Pr2In3Cu",
"formula_anonymous": "AB2C3",
"energy": -24.35770247,
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"updated_at": "2021-11-28T01:37:54.381000Z",
"spacegroup": 25
},
{
"id": "mp-1039049",
"created_at": "2022-09-04T14:44:14.792875Z",
"structure_string": "Ce6 Mg6\n1.0\n5.587238 0.000000 0.000000\n0.000000 3.237308 0.000000\n0.000000 0.000000 17.377628\nCe Mg\n6 6\ndirect\n0.000000 -0.000000 0.324021 Ce\n0.500000 0.500000 0.271916 Ce\n0.500000 -0.000000 0.127905 Ce\n0.000000 0.500000 0.824021 Ce\n0.500000 0.000000 0.771916 Ce\n0.500000 0.500000 0.627905 Ce\n-0.000000 0.500000 0.502646 Mg\n0.000000 0.500000 0.158899 Mg\n0.500000 0.000000 0.447946 Mg\n-0.000000 -0.000000 0.002646 Mg\n0.000000 -0.000000 0.658899 Mg\n0.500000 0.500000 0.947946 Mg\n",
"nsites": 12,
"nelements": 2,
"elements": [
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],
"chemical_system": "Ce-Mg",
"density": 5.211778441047654,
"density_atomic": 0.038177682160756454,
"volume": 314.3197627732105,
"volume_molar": 15.773982125584014,
"formula_full": "Ce6 Mg6",
"formula_reduced": "CeMg",
"formula_anonymous": "AB",
"energy": -44.51330519,
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"updated_at": "2021-11-28T01:36:36.378000Z",
"spacegroup": 38
},
{
"id": "mp-1222781",
"created_at": "2022-09-04T14:43:41.369816Z",
"structure_string": "La2 Sb2 Pd2\n1.0\n2.460675 -4.262015 0.000000\n2.460675 4.262015 0.000000\n0.000000 0.000000 7.493071\nLa Sb Pd\n2 2 2\ndirect\n0.000000 0.000000 0.274306 La\n0.000000 0.000000 0.725694 La\n0.666667 0.333333 0.964131 Sb\n0.333333 0.666667 0.035869 Sb\n0.333333 0.666667 0.463622 Pd\n0.666667 0.333333 0.536378 Pd\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Sb",
"Pd"
],
"chemical_system": "La-Pd-Sb",
"density": 7.75688251135344,
"density_atomic": 0.03817615420051554,
"volume": 157.1661715448272,
"volume_molar": 15.774613462554269,
"formula_full": "La2 Sb2 Pd2",
"formula_reduced": "LaSbPd",
"formula_anonymous": "ABC",
"energy": -32.44943057,
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"updated_at": "2021-11-28T01:36:15.632000Z",
"spacegroup": 164
},
{
"id": "mp-1187958",
"created_at": "2022-09-04T14:47:58.808750Z",
"structure_string": "Yb2 Zn1 Sn1\n1.0\n0.000000 3.741794 3.741794\n3.741794 0.000000 3.741794\n3.741794 3.741794 0.000000\nYb Zn Sn\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sn\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Zn",
"Sn"
],
"chemical_system": "Sn-Yb-Zn",
"density": 8.402690810157203,
"density_atomic": 0.0381759956838939,
"volume": 104.77788275965159,
"volume_molar": 15.77467896283498,
"formula_full": "Yb2 Zn1 Sn1",
"formula_reduced": "Yb2ZnSn",
"formula_anonymous": "ABC2",
"energy": -10.63106634,
"energy_per_atom": -2.657766585,
"energy_above_hull": null,
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"energy_uncorrected": -10.63106634,
"band_gap": 0.0,
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"total_magnetization": 0.0003952,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.450000Z",
"spacegroup": 225
},
{
"id": "mp-27450",
"created_at": "2022-09-04T14:40:34.875653Z",
"structure_string": "K4 Cu4 Cl12\n1.0\n13.880511 0.000000 0.000000\n0.000000 4.276806 0.000000\n0.000000 1.579173 8.825017\nK Cu Cl\n4 4 12\ndirect\n0.832480 0.779312 0.441285 K\n0.332480 0.220688 0.058715 K\n0.167520 0.220688 0.558715 K\n0.667520 0.779312 0.941285 K\n0.549767 0.242364 0.345096 Cu\n0.049767 0.757636 0.154904 Cu\n0.450233 0.757636 0.654904 Cu\n0.950233 0.242364 0.845096 Cu\n0.991020 0.337646 0.321811 Cl\n0.098245 0.167497 0.964655 Cl\n0.401755 0.167497 0.464655 Cl\n0.901755 0.832503 0.035345 Cl\n0.801528 0.277693 0.739850 Cl\n0.301528 0.722307 0.760150 Cl\n0.198472 0.722307 0.260150 Cl\n0.491020 0.662354 0.178189 Cl\n0.008980 0.662354 0.678189 Cl\n0.508980 0.337646 0.821811 Cl\n0.698472 0.277693 0.239850 Cl\n0.598245 0.832503 0.535345 Cl\n",
"nsites": 20,
"nelements": 3,
"elements": [
"K",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K",
"density": 2.649852352891438,
"density_atomic": 0.03817591365266505,
"volume": 523.8905395157138,
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"formula_full": "K4 Cu4 Cl12",
"formula_reduced": "KCuCl3",
"formula_anonymous": "ABC3",
"energy": -72.28260668,
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"updated_at": "2021-11-28T01:35:03.459000Z",
"spacegroup": 14
},
{
"id": "mp-1187355",
"created_at": "2022-09-04T14:41:45.273099Z",
"structure_string": "Tb1 Mg1 Tl2\n1.0\n0.000000 3.741799 3.741799\n3.741799 0.000000 3.741799\n3.741799 3.741799 0.000000\nTb Mg Tl\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Mg",
"Tl"
],
"chemical_system": "Mg-Tb-Tl",
"density": 9.382038423975912,
"density_atomic": 0.03817584264543031,
"volume": 104.77830279088299,
"volume_molar": 15.774742200014957,
"formula_full": "Tb1 Mg1 Tl2",
"formula_reduced": "TbMgTl2",
"formula_anonymous": "ABC2",
"energy": -11.8242418,
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"updated_at": "2021-11-28T01:35:40.181000Z",
"spacegroup": 225
},
{
"id": "mp-1191322",
"created_at": "2022-09-04T14:39:18.896791Z",
"structure_string": "Co2 N12 Cl4 O4\n1.0\n5.390807 5.767033 0.000000\n-5.390807 5.767033 0.000000\n0.000000 4.230300 9.268258\nCo N Cl O\n2 12 4 4\ndirect\n0.990218 0.009782 0.750000 Co\n0.009782 0.990218 0.250000 Co\n0.707390 0.292610 0.750000 N\n0.292610 0.707390 0.250000 N\n0.826392 0.173608 0.750000 N\n0.173608 0.826392 0.250000 N\n0.411415 0.834305 0.837001 N\n0.165695 0.588585 0.662999 N\n0.588585 0.165695 0.162999 N\n0.834305 0.411415 0.337001 N\n0.494022 0.766510 0.907960 N\n0.233490 0.505978 0.592040 N\n0.505978 0.233490 0.092040 N\n0.766510 0.494022 0.407960 N\n0.786920 0.953008 0.432949 Cl\n0.046992 0.213080 0.067051 Cl\n0.213080 0.046992 0.567051 Cl\n0.953008 0.786920 0.932949 Cl\n0.566024 0.259702 0.729526 O\n0.740298 0.433976 0.770474 O\n0.433976 0.740298 0.270474 O\n0.259702 0.566024 0.229526 O\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Cl-Co-N-O",
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"volume": 576.2810390456588,
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"formula_full": "Co2 N12 Cl4 O4",
"formula_reduced": "CoN6(ClO)2",
"formula_anonymous": "AB2C2D6",
"energy": -144.48844566999998,
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"updated_at": "2021-11-28T01:34:30.681000Z",
"spacegroup": 15
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{
"id": "mp-30133",
"created_at": "2022-09-04T14:46:18.198804Z",
"structure_string": "Ba4 Cu8 Te8\n1.0\n4.469794 0.000000 0.000000\n0.000000 10.139813 0.000000\n0.000000 0.000000 11.559345\nBa Cu Te\n4 8 8\ndirect\n0.750000 0.257800 0.678148 Ba\n0.250000 0.742200 0.321852 Ba\n0.750000 0.757800 0.821852 Ba\n0.250000 0.242200 0.178148 Ba\n0.250000 0.574575 0.044172 Cu\n0.750000 0.425425 0.955828 Cu\n0.750000 0.925425 0.544172 Cu\n0.250000 0.074575 0.455828 Cu\n0.750000 0.443623 0.387170 Cu\n0.250000 0.556377 0.612830 Cu\n0.750000 0.943623 0.112830 Cu\n0.250000 0.056377 0.887170 Cu\n0.250000 0.339560 0.462291 Te\n0.750000 0.660440 0.537709 Te\n0.750000 0.160440 0.962291 Te\n0.250000 0.839560 0.037709 Te\n0.750000 0.023174 0.330254 Te\n0.250000 0.976826 0.669746 Te\n0.750000 0.523174 0.169746 Te\n0.250000 0.476826 0.830254 Te\n",
"nsites": 20,
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"elements": [
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"density": 6.587845899390267,
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"volume": 523.9027520831872,
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"formula_full": "Ba4 Cu8 Te8",
"formula_reduced": "Ba(CuTe)2",
"formula_anonymous": "AB2C2",
"energy": -83.47217515,
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"updated_at": "2021-11-28T01:37:31.483000Z",
"spacegroup": 62
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{
"id": "mp-1028044",
"created_at": "2022-09-04T14:44:16.097560Z",
"structure_string": "Cs1 Y1 Mg14\n1.0\n6.772849 0.000000 0.000000\n-3.386425 5.865459 0.000000\n0.000000 0.000000 10.550685\nCs Y Mg\n1 1 14\ndirect\n0.166667 0.333333 0.625000 Cs\n0.166667 0.333333 0.125000 Y\n0.172288 0.836143 0.125000 Mg\n0.172229 0.836114 0.625000 Mg\n0.663857 0.327712 0.125000 Mg\n0.663886 0.327771 0.625000 Mg\n0.663857 0.836143 0.125000 Mg\n0.663886 0.836114 0.625000 Mg\n0.342337 0.157663 0.363904 Mg\n0.342337 0.157663 0.886096 Mg\n0.342337 0.684676 0.363904 Mg\n0.342337 0.684676 0.886096 Mg\n0.815324 0.157663 0.363904 Mg\n0.815324 0.157663 0.886096 Mg\n0.833333 0.666667 0.376333 Mg\n0.833333 0.666667 0.873667 Mg\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Cs-Mg-Y",
"density": 2.226866501606599,
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"volume": 419.13512091405414,
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"formula_full": "Cs1 Y1 Mg14",
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"updated_at": "2021-11-28T01:36:26.654000Z",
"spacegroup": 187
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{
"id": "mp-1211430",
"created_at": "2022-09-04T14:43:48.225364Z",
"structure_string": "La6 Mg23 Si1\n1.0\n0.000000 7.324525 7.324525\n7.324525 0.000000 7.324525\n7.324525 7.324525 0.000000\nLa Mg Si\n6 23 1\ndirect\n0.707440 0.292560 0.292560 La\n0.292560 0.707440 0.707440 La\n0.292560 0.707440 0.292560 La\n0.707440 0.292560 0.707440 La\n0.292560 0.292560 0.707440 La\n0.707440 0.707440 0.292560 La\n0.122768 0.122768 0.122768 Mg\n0.877232 0.877232 0.877232 Mg\n0.122768 0.122768 0.631697 Mg\n0.122768 0.631697 0.122768 Mg\n0.877232 0.877232 0.368303 Mg\n0.877232 0.368303 0.877232 Mg\n0.631697 0.122768 0.122768 Mg\n0.368303 0.877232 0.877232 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.332877 0.332877 0.332877 Mg\n0.667123 0.667123 0.667123 Mg\n0.332877 0.332877 0.001369 Mg\n0.332877 0.001369 0.332877 Mg\n0.667123 0.667123 0.998631 Mg\n0.667123 0.998631 0.667123 Mg\n0.001369 0.332877 0.332877 Mg\n0.998631 0.667123 0.667123 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Si\n",
"nsites": 30,
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"elements": [
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"volume": 785.9019976347546,
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"formula_full": "La6 Mg23 Si1",
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"energy": -76.33851074,
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"total_magnetization": 0.0780663,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.662000Z",
"spacegroup": 225
}
]
}