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{
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{
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{
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"id": "mp-21312",
"created_at": "2022-09-04T14:44:19.387615Z",
"structure_string": "Ca1 Ni12 B6\n1.0\n3.691963 -4.755572 0.000000\n3.691963 4.755572 0.000000\n-2.433632 0.000000 5.506678\nCa Ni B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.869380 0.130620 Ni\n0.456370 0.456370 0.186630 Ni\n0.186630 0.456370 0.456370 Ni\n0.543630 0.813370 0.543630 Ni\n0.813370 0.543630 0.543630 Ni\n0.543630 0.543630 0.813370 Ni\n0.130620 0.500000 0.869380 Ni\n0.869380 0.130620 0.500000 Ni\n0.500000 0.130620 0.869380 Ni\n0.869380 0.500000 0.130620 Ni\n0.130620 0.869380 0.500000 Ni\n0.456370 0.186630 0.456370 Ni\n0.764545 0.764545 0.334812 B\n0.334812 0.764545 0.764545 B\n0.764545 0.334812 0.764545 B\n0.665188 0.235455 0.235455 B\n0.235455 0.235455 0.665188 B\n0.235455 0.665188 0.235455 B\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Ca",
"Ni",
"B"
],
"chemical_system": "B-Ca-Ni",
"density": 6.9496025684116685,
"density_atomic": 0.09825933529327063,
"volume": 193.3658511254068,
"volume_molar": 6.128823019233707,
"formula_full": "Ca1 Ni12 B6",
"formula_reduced": "Ca(Ni2B)6",
"formula_anonymous": "AB6C12",
"energy": -118.16803932,
"energy_per_atom": -6.219370490526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.16803932,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0070786,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.146000Z",
"spacegroup": 166
},
{
"id": "mp-755002",
"created_at": "2022-09-04T14:44:21.394377Z",
"structure_string": "Li4 Ni2 Bi2 O8\n1.0\n-5.448832 0.285984 0.000004\n2.127531 5.023751 0.000000\n0.000005 -0.000002 -6.262981\nLi Ni Bi O\n4 2 2 8\ndirect\n0.000001 0.500001 0.749993 Li\n0.500001 0.000001 0.250000 Li\n0.500001 0.500001 0.999997 Li\n0.000001 0.000001 0.499996 Li\n0.499991 0.999982 0.750121 Ni\n0.999998 0.500004 0.250031 Ni\n0.000001 0.000001 0.999989 Bi\n0.500001 0.500001 0.499981 Bi\n0.234130 0.265891 0.250009 O\n0.734117 0.765897 0.750004 O\n0.765871 0.734111 0.250009 O\n0.265885 0.234105 0.750004 O\n0.249315 0.750796 0.999961 O\n0.749295 0.250777 0.499973 O\n0.750687 0.249206 0.999960 O\n0.250706 0.749226 0.499973 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 6.548384680430496,
"density_atomic": 0.09129771389269055,
"volume": 175.2508285016432,
"volume_molar": 6.596157234646971,
"formula_full": "Li4 Ni2 Bi2 O8",
"formula_reduced": "Li2NiBiO4",
"formula_anonymous": "ABC2D4",
"energy": -93.22142431,
"energy_per_atom": -5.826339019375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.64342431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:23.140000Z",
"spacegroup": 119
}
]
}