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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Ca1 Cu3 Ni4 O12\n1.0\n-3.636067 3.636067 3.636067\n3.636067 -3.636067 3.636067\n3.636067 3.636067 -3.636067\nCa Cu Ni O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.500000 Ni\n0.310534 0.139355 0.828821 O\n0.689466 0.860645 0.171179 O\n0.689466 0.518287 0.828821 O\n0.481713 0.171179 0.310534 O\n0.171179 0.310534 0.481713 O\n0.828821 0.310534 0.139355 O\n0.860645 0.171179 0.689466 O\n0.828821 0.689466 0.518287 O\n0.310534 0.481713 0.171179 O\n0.518287 0.828821 0.689466 O\n0.171179 0.689466 0.860645 O\n0.139355 0.828821 0.310534 O\n",
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{
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{
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{
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"structure_string": "Li4 Mn2 O6\n1.0\n1.427233 2.664655 0.000000\n-1.427233 2.664655 0.000000\n0.000000 0.784072 15.179829\nLi Mn O\n4 2 6\ndirect\n0.500000 0.500000 0.500000 Li\n0.149722 0.149722 0.156080 Li\n0.850278 0.850278 0.843920 Li\n0.500000 0.500000 0.000000 Li\n0.170895 0.170895 0.665561 Mn\n0.829105 0.829105 0.334439 Mn\n0.817069 0.817069 0.588914 O\n0.485770 0.485770 0.264864 O\n0.168497 0.168497 0.914541 O\n0.182931 0.182931 0.411086 O\n0.831503 0.831503 0.085459 O\n0.514230 0.514230 0.735136 O\n",
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"created_at": "2022-09-04T14:46:07.162859Z",
"structure_string": "Th2 Fe17\n1.0\n4.853246 -4.257751 0.000000\n4.853246 4.257751 0.000000\n1.117923 0.000000 6.358670\nTh Fe\n2 17\ndirect\n0.658663 0.658663 0.658663 Th\n0.341337 0.341337 0.341337 Th\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.709884 0.290116 0.000000 Fe\n0.000000 0.709884 0.290116 Fe\n0.290116 0.000000 0.709884 Fe\n0.000000 0.290116 0.709884 Fe\n0.709884 0.000000 0.290116 Fe\n0.290116 0.709884 0.000000 Fe\n0.341711 0.341711 0.843656 Fe\n0.843656 0.341711 0.341711 Fe\n0.341711 0.843656 0.341711 Fe\n0.658289 0.658289 0.156344 Fe\n0.156344 0.658289 0.658289 Fe\n0.658289 0.156344 0.658289 Fe\n0.904442 0.904442 0.904442 Fe\n0.095558 0.095558 0.095558 Fe\n",
"nsites": 19,
"nelements": 2,
"elements": [
"Th",
"Fe"
],
"chemical_system": "Fe-Th",
"density": 8.93136775118399,
"density_atomic": 0.07230107484882684,
"volume": 262.7900074753632,
"volume_molar": 8.329254817568891,
"formula_full": "Th2 Fe17",
"formula_reduced": "Th2Fe17",
"formula_anonymous": "A2B17",
"energy": -159.15850366,
"energy_per_atom": -8.376763350526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.15850366,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.2334279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.603000Z",
"spacegroup": 166
},
{
"id": "mp-1101174",
"created_at": "2022-09-04T14:46:10.266351Z",
"structure_string": "W2 N4\n1.0\n-1.896365 1.896365 5.314996\n1.896365 -1.896365 5.314996\n1.896365 1.896365 -5.314996\nW N\n2 4\ndirect\n0.000000 0.000000 0.000000 W\n0.750000 0.250000 0.500000 W\n0.802624 0.802624 0.000000 N\n0.947376 0.447376 0.500000 N\n0.552624 0.052624 0.500000 N\n0.197376 0.197376 0.000000 N\n",
"nsites": 6,
"nelements": 2,
"elements": [
"W",
"N"
],
"chemical_system": "N-W",
"density": 9.202540462176728,
"density_atomic": 0.07847737260573869,
"volume": 76.4551589939601,
"volume_molar": 7.673728821496796,
"formula_full": "W2 N4",
"formula_reduced": "WN2",
"formula_anonymous": "AB2",
"energy": -61.29628539,
"energy_per_atom": -10.216047565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.85228538999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:15.474000Z",
"spacegroup": 141
}
]
}