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{
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{
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"created_at": "2022-09-04T14:42:42.274555Z",
"structure_string": "Ta2 Mn1 V1\n1.0\n-4.476687 5.862491 8.055543\n4.476687 -5.862491 8.055543\n4.476687 5.862491 -8.055543\nTa Mn V\n2 1 1\ndirect\n0.000000 0.260361 0.260361 Ta\n0.000000 0.739639 0.739639 Ta\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 V\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"V"
],
"chemical_system": "Mn-Ta-V",
"density": 0.9185285441708091,
"density_atomic": 0.004730055757848149,
"volume": 845.655993243455,
"volume_molar": 127.31648564624237,
"formula_full": "Ta2 Mn1 V1",
"formula_reduced": "Ta2MnV",
"formula_anonymous": "ABC2",
"energy": -24.6200903,
"energy_per_atom": -6.155022575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.6200903,
"band_gap": 0.3811,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.8448685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.844000Z",
"spacegroup": 71
},
{
"id": "mp-1220037",
"created_at": "2022-09-04T14:42:42.276894Z",
"structure_string": "Pr10 S18\n1.0\n2.786949 11.908372 0.000000\n-2.786949 11.908372 0.000000\n0.000000 1.426237 9.906485\nPr S\n10 18\ndirect\n0.940541 0.044515 0.235333 Pr\n0.149071 0.249738 0.848469 Pr\n0.345719 0.444313 0.427644 Pr\n0.532688 0.656524 0.041442 Pr\n0.760498 0.832164 0.631464 Pr\n0.343476 0.467312 0.958558 Pr\n0.555687 0.654281 0.572356 Pr\n0.750262 0.850929 0.151531 Pr\n0.955485 0.059459 0.764667 Pr\n0.167836 0.239502 0.368536 Pr\n0.472490 0.574953 0.821342 S\n0.073892 0.176570 0.626177 S\n0.865379 0.982270 0.011923 S\n0.683578 0.756616 0.422506 S\n0.270714 0.373454 0.213388 S\n0.017730 0.134621 0.988077 S\n0.626546 0.729286 0.786612 S\n0.425047 0.527510 0.178658 S\n0.243384 0.316422 0.577494 S\n0.823430 0.926108 0.373823 S\n0.699505 0.300495 0.500000 S\n0.286018 0.888636 0.327004 S\n0.111364 0.713982 0.672996 S\n0.891596 0.486142 0.124048 S\n0.513858 0.108404 0.875952 S\n0.002876 0.607809 0.887788 S\n0.199138 0.800862 0.500000 S\n0.392191 0.997124 0.112212 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Pr",
"S"
],
"chemical_system": "Pr-S",
"density": 5.015927448920813,
"density_atomic": 0.042582096038636344,
"volume": 657.5533523430726,
"volume_molar": 14.142424446499493,
"formula_full": "Pr10 S18",
"formula_reduced": "Pr5S9",
"formula_anonymous": "A5B9",
"energy": -181.15650096,
"energy_per_atom": -6.469875034285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.10250096,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.5745111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.789000Z",
"spacegroup": 5
}
]
}