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{
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{
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{
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{
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"structure_string": "Na1 Cu3 Te2\n1.0\n8.041147 -2.149564 0.000000\n8.041147 2.149564 0.000000\n7.466524 0.000000 3.678544\nNa Cu Te\n1 3 2\ndirect\n0.007344 0.007344 0.007344 Na\n0.860648 0.860648 0.860648 Cu\n0.135559 0.135559 0.135559 Cu\n0.541605 0.541605 0.541605 Cu\n0.754714 0.754714 0.754714 Te\n0.251629 0.251629 0.251629 Te\n",
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{
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"created_at": "2022-09-04T14:46:12.493288Z",
"structure_string": "Cr1 Ga3 Ni2 S8\n1.0\n-1.809621 -3.136234 0.000576\n3.638314 -0.008815 -11.886448\n5.483667 -3.167873 0.005753\nCr Ga Ni S\n1 3 2 8\ndirect\n0.107418 0.213909 0.563529 Cr\n0.606436 0.212796 0.058214 Ga\n0.892267 0.784895 0.441880 Ga\n0.392003 0.784449 0.941063 Ga\n0.749663 0.499188 0.251735 Ni\n0.249391 0.499529 0.749264 Ni\n0.935765 0.872437 0.729468 S\n0.435959 0.872046 0.229951 S\n0.066304 0.132225 0.267923 S\n0.567612 0.134127 0.765308 S\n0.701613 0.404774 0.965001 S\n0.199646 0.399801 0.465930 S\n0.298889 0.595947 0.034688 S\n0.797033 0.593877 0.536045 S\n",
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{
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"id": "mp-1209019",
"created_at": "2022-09-04T14:46:13.081474Z",
"structure_string": "Sc8 B24 Ir4\n1.0\n0.000000 0.000000 3.470353\n8.927227 0.000000 0.000000\n0.000000 11.215582 0.000000\nSc B Ir\n8 24 4\ndirect\n0.500000 0.317673 0.413723 Sc\n0.500000 0.682327 0.586277 Sc\n0.500000 0.182327 0.913723 Sc\n0.500000 0.817673 0.086277 Sc\n0.500000 0.445059 0.124546 Sc\n0.500000 0.554941 0.875454 Sc\n0.500000 0.054941 0.624546 Sc\n0.500000 0.945059 0.375454 Sc\n0.000000 0.103808 0.471515 B\n0.000000 0.896192 0.528485 B\n0.000000 0.396192 0.971515 B\n0.000000 0.603808 0.028485 B\n0.000000 0.132056 0.318537 B\n0.000000 0.867944 0.681463 B\n0.000000 0.367944 0.818537 B\n0.000000 0.632056 0.181463 B\n0.000000 0.054256 0.063500 B\n0.000000 0.945744 0.936500 B\n0.000000 0.445744 0.563500 B\n0.000000 0.554256 0.436500 B\n0.000000 0.480545 0.286647 B\n0.000000 0.519455 0.713353 B\n0.000000 0.019455 0.786647 B\n0.000000 0.980545 0.213353 B\n0.000000 0.253322 0.077192 B\n0.000000 0.746678 0.922808 B\n0.000000 0.246678 0.577192 B\n0.000000 0.753322 0.422808 B\n0.000000 0.296801 0.236199 B\n0.000000 0.703199 0.763801 B\n0.000000 0.203199 0.736199 B\n0.000000 0.796801 0.263801 B\n0.500000 0.140722 0.179495 Ir\n0.500000 0.859278 0.820505 Ir\n0.500000 0.359278 0.679495 Ir\n0.500000 0.640722 0.320505 Ir\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Sc",
"B",
"Ir"
],
"chemical_system": "B-Ir-Sc",
"density": 6.633153375990674,
"density_atomic": 0.10360732353177843,
"volume": 347.4657849737628,
"volume_molar": 5.812466295544146,
"formula_full": "Sc8 B24 Ir4",
"formula_reduced": "Sc2B6Ir",
"formula_anonymous": "AB2C6",
"energy": -272.72484961,
"energy_per_atom": -7.575690266944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.72484961,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015691,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.627000Z",
"spacegroup": 55
}
]
}