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"results": [
{
"id": "mp-1006226",
"created_at": "2022-09-04T14:40:39.664286Z",
"structure_string": "Zn8 Bi8\n1.0\n6.586263 0.000000 0.000000\n0.000000 8.135980 0.000000\n0.000000 0.000000 8.468178\nZn Bi\n8 8\ndirect\n0.459278 0.104811 0.875151 Zn\n0.959278 0.395189 0.124849 Zn\n0.540722 0.604811 0.624849 Zn\n0.040722 0.895189 0.375151 Zn\n0.540722 0.895189 0.124849 Zn\n0.040722 0.604811 0.875151 Zn\n0.459278 0.395189 0.375151 Zn\n0.959278 0.104811 0.624849 Zn\n0.145635 0.086516 0.112711 Bi\n0.645635 0.413484 0.887289 Bi\n0.854365 0.586516 0.387289 Bi\n0.354365 0.913484 0.612711 Bi\n0.854365 0.913484 0.887289 Bi\n0.354365 0.586516 0.112711 Bi\n0.145635 0.413484 0.612711 Bi\n0.645635 0.086516 0.387289 Bi\n",
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"density": 8.03281000717056,
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"formula_full": "Zn8 Bi8",
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"spacegroup": 61
},
{
"id": "mp-1006223",
"created_at": "2022-09-04T14:39:43.561549Z",
"structure_string": "Gd1 B12\n1.0\n0.000000 3.758400 3.758400\n3.758400 0.000000 3.758400\n3.758400 3.758400 0.000000\nGd B\n1 12\ndirect\n0.000000 0.000000 0.000000 Gd\n0.837333 0.162667 0.500000 B\n0.162667 0.837333 0.500000 B\n0.500000 0.837333 0.162667 B\n0.162667 0.500000 0.500000 B\n0.500000 0.500000 0.837333 B\n0.500000 0.500000 0.162667 B\n0.500000 0.837333 0.500000 B\n0.162667 0.500000 0.837333 B\n0.837333 0.500000 0.500000 B\n0.500000 0.162667 0.500000 B\n0.837333 0.500000 0.162667 B\n0.500000 0.162667 0.837333 B\n",
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"elements": [
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"chemical_system": "B-Gd",
"density": 4.488123112208247,
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"volume": 106.179088785408,
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"formula_full": "Gd1 B12",
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"formula_anonymous": "AB12",
"energy": -97.3688235,
"energy_per_atom": -7.4899095,
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"is_magnetic": true,
"total_magnetization": 6.846005,
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"updated_at": "2021-11-28T01:34:28.787000Z",
"spacegroup": 225
},
{
"id": "mp-10062",
"created_at": "2022-09-04T14:40:54.768369Z",
"structure_string": "Ba2 Nd1 Nb1 Cu2 O8\n1.0\n4.002066 0.000000 0.000000\n0.000000 4.002066 0.000000\n0.000000 0.000000 12.193063\nBa Nd Nb Cu O\n2 1 1 2 8\ndirect\n0.500000 0.500000 0.804127 Ba\n0.500000 0.500000 0.195873 Ba\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.360927 Cu\n0.000000 0.000000 0.639073 Cu\n0.500000 0.000000 0.624601 O\n0.000000 0.500000 0.624601 O\n0.500000 0.000000 0.375399 O\n0.000000 0.500000 0.375399 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.163948 O\n0.000000 0.000000 0.836052 O\n",
"nsites": 14,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Nb",
"Cu",
"O"
],
"chemical_system": "Ba-Cu-Nb-Nd-O",
"density": 6.520796147877304,
"density_atomic": 0.07168804301226113,
"volume": 195.29058698959764,
"volume_molar": 8.400481456817012,
"formula_full": "Ba2 Nd1 Nb1 Cu2 O8",
"formula_reduced": "Ba2NdNb(CuO4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -103.9396382,
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"energy_uncorrected": -98.4436382,
"band_gap": 0.0,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.063000Z",
"spacegroup": 123
},
{
"id": "mp-1006164",
"created_at": "2022-09-04T14:47:03.469274Z",
"structure_string": "Pm2 Pu6\n1.0\n3.476725 -6.021864 0.000000\n3.476725 6.021864 0.000000\n0.000000 0.000000 5.553094\nPm Pu\n2 6\ndirect\n0.333333 0.666667 0.750000 Pm\n0.666667 0.333333 0.250000 Pm\n0.162300 0.324601 0.250000 Pu\n0.675399 0.837700 0.250000 Pu\n0.162300 0.837700 0.250000 Pu\n0.837700 0.675399 0.750000 Pu\n0.324601 0.162300 0.750000 Pu\n0.837700 0.162300 0.750000 Pu\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"chemical_system": "Pm-Pu",
"density": 12.525999276763624,
"density_atomic": 0.03440516799562002,
"volume": 232.52320700827408,
"volume_molar": 17.503593532130562,
"formula_full": "Pm2 Pu6",
"formula_reduced": "PmPu3",
"formula_anonymous": "AB3",
"energy": -93.29205345,
"energy_per_atom": -11.66150668125,
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"energy_uncorrected": -93.29205345,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 36.438617,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.161000Z",
"spacegroup": 194
},
{
"id": "mp-1006151",
"created_at": "2022-09-04T14:44:56.127517Z",
"structure_string": "Na3 Pu1\n1.0\n0.000000 4.192058 4.192058\n4.192058 0.000000 4.192058\n4.192058 4.192058 0.000000\nNa Pu\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 4,
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"elements": [
"Na",
"Pu"
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"chemical_system": "Na-Pu",
"density": 3.5272724221190583,
"density_atomic": 0.027148644292068733,
"volume": 147.33700721728374,
"volume_molar": 22.182104915490466,
"formula_full": "Na3 Pu1",
"formula_reduced": "Na3Pu",
"formula_anonymous": "AB3",
"energy": -16.07889133,
"energy_per_atom": -4.0197228325,
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"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.8371753,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.873000Z",
"spacegroup": 225
},
{
"id": "mp-1006150",
"created_at": "2022-09-04T14:41:27.133148Z",
"structure_string": "Eu3 Re1\n1.0\n0.000000 3.748197 3.748197\n3.748197 0.000000 3.748197\n3.748197 3.748197 0.000000\nEu Re\n3 1\ndirect\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Eu\n0.000000 0.000000 0.000000 Re\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Eu",
"Re"
],
"chemical_system": "Eu-Re",
"density": 10.12404039130917,
"density_atomic": 0.03798068292737331,
"volume": 105.31669500648007,
"volume_molar": 15.855799042675304,
"formula_full": "Eu3 Re1",
"formula_reduced": "Eu3Re",
"formula_anonymous": "AB3",
"energy": -40.82874074,
"energy_per_atom": -10.207185185,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -40.82874074,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:18.860000Z",
"spacegroup": 225
},
{
"id": "mp-1006146",
"created_at": "2022-09-04T14:46:24.998164Z",
"structure_string": "Eu1 Mg2 Bi2\n1.0\n2.423075 -4.196889 0.000000\n2.423075 4.196889 0.000000\n0.000000 0.000000 7.861372\nEu Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.627998 Mg\n0.333333 0.666667 0.372002 Mg\n0.666667 0.333333 0.245023 Bi\n0.333333 0.666667 0.754977 Bi\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Mg",
"Bi"
],
"chemical_system": "Bi-Eu-Mg",
"density": 6.423778437472172,
"density_atomic": 0.03127139974572081,
"volume": 159.89050828094773,
"volume_molar": 19.257662941116255,
"formula_full": "Eu1 Mg2 Bi2",
"formula_reduced": "Eu(MgBi)2",
"formula_anonymous": "AB2C2",
"energy": -24.01484449,
"energy_per_atom": -4.8029688980000005,
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"band_gap": 0.0,
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"total_magnetization": 6.990631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:36.272000Z",
"spacegroup": 164
},
{
"id": "mp-1006132",
"created_at": "2022-09-04T14:44:04.091341Z",
"structure_string": "Hf6 Pb2\n1.0\n3.169500 -5.489735 0.000000\n3.169500 5.489735 0.000000\n0.000000 0.000000 5.163456\nHf Pb\n6 2\ndirect\n0.163982 0.327963 0.250000 Hf\n0.672037 0.836018 0.250000 Hf\n0.163982 0.836018 0.250000 Hf\n0.836018 0.672037 0.750000 Hf\n0.327963 0.163982 0.750000 Hf\n0.836018 0.163982 0.750000 Hf\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Hf",
"Pb"
],
"chemical_system": "Hf-Pb",
"density": 13.726580491980423,
"density_atomic": 0.044522277676353084,
"volume": 179.68532648205021,
"volume_molar": 13.526129107268275,
"formula_full": "Hf6 Pb2",
"formula_reduced": "Hf3Pb",
"formula_anonymous": "AB3",
"energy": -67.23740527,
"energy_per_atom": -8.40467565875,
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"band_gap": 0.0,
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"total_magnetization": 7.02e-05,
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"updated_at": "2021-11-28T01:36:20.576000Z",
"spacegroup": 194
},
{
"id": "mp-1006127",
"created_at": "2022-09-04T14:41:12.184026Z",
"structure_string": "Pa6 Mo2\n1.0\n3.075021 -5.326093 0.000000\n3.075021 5.326093 0.000000\n0.000000 0.000000 5.557072\nPa Mo\n6 2\ndirect\n0.825976 0.174024 0.750000 Pa\n0.348048 0.174024 0.750000 Pa\n0.825976 0.651952 0.750000 Pa\n0.174024 0.825976 0.250000 Pa\n0.651952 0.825976 0.250000 Pa\n0.174024 0.348048 0.250000 Pa\n0.666667 0.333333 0.250000 Mo\n0.333333 0.666667 0.750000 Mo\n",
"nsites": 8,
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"elements": [
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"density": 14.396252904020763,
"density_atomic": 0.04394982357948992,
"volume": 182.02575911438615,
"volume_molar": 13.70230929165858,
"formula_full": "Pa6 Mo2",
"formula_reduced": "Pa3Mo",
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"energy": -77.08654528,
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"updated_at": "2021-11-28T01:35:24.987000Z",
"spacegroup": 194
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{
"id": "mp-1006118",
"created_at": "2022-09-04T14:41:27.188058Z",
"structure_string": "P4 S14\n1.0\n6.413214 0.000000 0.000000\n0.481075 6.606593 0.000000\n0.311749 1.555233 11.564748\nP S\n4 14\ndirect\n0.051737 0.164800 0.063430 P\n0.626861 0.808421 0.493653 P\n0.373139 0.191579 0.506347 P\n0.948263 0.835200 0.936570 P\n0.268716 0.355019 0.051405 S\n0.145506 0.847708 0.080794 S\n0.857075 0.221637 0.207765 S\n0.638606 0.006807 0.217360 S\n0.752883 0.757431 0.328640 S\n0.279209 0.422377 0.396970 S\n0.299255 0.895892 0.474071 S\n0.700745 0.104108 0.525929 S\n0.720791 0.577623 0.603030 S\n0.247117 0.242569 0.671360 S\n0.361394 0.993193 0.782640 S\n0.142925 0.778363 0.792235 S\n0.854494 0.152292 0.919206 S\n0.731284 0.644981 0.948595 S\n",
"nsites": 18,
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"elements": [
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"density": 1.941182983062771,
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"volume": 489.9925293229972,
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"formula_full": "P4 S14",
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"energy": -88.72844423000001,
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"updated_at": "2021-11-28T01:35:30.173000Z",
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{
"id": "mp-1006115",
"created_at": "2022-09-04T14:40:04.957238Z",
"structure_string": "Ho3 Pu1\n1.0\n4.956637 0.000000 0.000000\n0.000000 4.956637 0.000000\n0.000000 0.000000 4.956637\nHo Pu\n3 1\ndirect\n0.000000 0.500000 0.500000 Ho\n0.500000 0.000000 0.500000 Ho\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Pu\n",
"nsites": 4,
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"elements": [
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"density": 10.07417119592135,
"density_atomic": 0.03284722217128455,
"volume": 121.77589870892795,
"volume_molar": 18.333790080016662,
"formula_full": "Ho3 Pu1",
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"energy": -25.40479312,
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"updated_at": "2021-11-28T01:34:52.065000Z",
"spacegroup": 221
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{
"id": "mp-1006112",
"created_at": "2022-09-04T14:40:07.831412Z",
"structure_string": "Na3 Co1\n1.0\n0.000000 3.665431 3.665431\n3.665431 0.000000 3.665431\n3.665431 3.665431 0.000000\nNa Co\n3 1\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Co\n",
"nsites": 4,
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"density": 2.156368599879931,
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"volume": 98.49294906889452,
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"formula_full": "Na3 Co1",
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"energy": -8.42989995,
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"updated_at": "2021-11-28T01:34:55.289000Z",
"spacegroup": 225
}
]
}