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{
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"created_at": "2022-09-04T14:42:18.274878Z",
"structure_string": "Mn6 Si4 Te12\n1.0\n3.553537 -6.154907 0.000000\n3.553537 6.154907 0.000000\n0.000000 0.000000 14.242107\nMn Si Te\n6 4 12\ndirect\n0.333333 0.666667 0.506227 Mn\n0.333333 0.666667 0.250000 Mn\n0.666667 0.333333 0.006227 Mn\n0.333333 0.666667 0.993773 Mn\n0.666667 0.333333 0.750000 Mn\n0.666667 0.333333 0.493773 Mn\n0.000000 0.000000 0.166164 Si\n0.000000 0.000000 0.333836 Si\n0.000000 0.000000 0.666164 Si\n0.000000 0.000000 0.833836 Si\n0.353306 0.010486 0.878003 Te\n0.342821 0.989514 0.378003 Te\n0.010486 0.657179 0.121997 Te\n0.353306 0.342821 0.621997 Te\n0.989514 0.646694 0.621997 Te\n0.342821 0.353306 0.121997 Te\n0.657179 0.646694 0.878003 Te\n0.010486 0.353306 0.378003 Te\n0.646694 0.657179 0.378003 Te\n0.989514 0.342821 0.878003 Te\n0.657179 0.010486 0.621997 Te\n0.646694 0.989514 0.121997 Te\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Si",
"Te"
],
"chemical_system": "Mn-Si-Te",
"density": 5.259289578364353,
"density_atomic": 0.035313121116914106,
"volume": 622.9978915531923,
"volume_molar": 17.053549982347906,
"formula_full": "Mn6 Si4 Te12",
"formula_reduced": "Mn3(SiTe3)2",
"formula_anonymous": "A2B3C6",
"energy": -120.58682819,
"energy_per_atom": -5.4812194631818185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.52282819,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 29.3004275,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.530000Z",
"spacegroup": 163
},
{
"id": "mp-1247078",
"created_at": "2022-09-04T14:42:18.275950Z",
"structure_string": "Mg2 Ga1 W3 S8\n1.0\n6.350871 0.228232 4.029877\n2.330511 5.982500 4.027533\n0.315419 0.223195 7.516230\nMg Ga W S\n2 1 3 8\ndirect\n0.885905 0.883374 0.885509 Mg\n0.139668 0.136831 0.139288 Mg\n0.484225 0.482178 0.484170 Ga\n0.534395 0.529234 0.939832 W\n0.938854 0.529880 0.534310 W\n0.529160 0.948128 0.528418 W\n0.755440 0.758179 0.756095 S\n0.243834 0.246846 0.723171 S\n0.244010 0.723672 0.245126 S\n0.723177 0.245966 0.244161 S\n0.729368 0.285722 0.728889 S\n0.292480 0.729015 0.728860 S\n0.270547 0.272465 0.270634 S\n0.728940 0.728506 0.291540 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Ga",
"W",
"S"
],
"chemical_system": "Ga-Mg-S-W",
"density": 5.683703428112247,
"density_atomic": 0.05172785360931393,
"volume": 270.6472243317517,
"volume_molar": 11.64196915163647,
"formula_full": "Mg2 Ga1 W3 S8",
"formula_reduced": "Mg2GaW3S8",
"formula_anonymous": "AB2C3D8",
"energy": -92.4107743,
"energy_per_atom": -6.600769592857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.3867743,
"band_gap": 0.0684000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998741,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.832000Z",
"spacegroup": 160
},
{
"id": "mp-1187650",
"created_at": "2022-09-04T14:42:18.289596Z",
"structure_string": "Tm2 Zn1 In1\n1.0\n0.000000 3.628209 3.628209\n3.628209 0.000000 3.628209\n3.628209 3.628209 0.000000\nTm Zn In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Tm\n0.750000 0.750000 0.750000 Tm\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 In\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Tm",
"Zn",
"In"
],
"chemical_system": "In-Tm-Zn",
"density": 9.00641523701346,
"density_atomic": 0.041874834808651486,
"volume": 95.52276488440228,
"volume_molar": 14.381288397956391,
"formula_full": "Tm2 Zn1 In1",
"formula_reduced": "Tm2ZnIn",
"formula_anonymous": "ABC2",
"energy": -14.49408096,
"energy_per_atom": -3.62352024,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.49408096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008774,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.498000Z",
"spacegroup": 225
}
]
}