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"formation_energy_per_atom": null,
"energy_uncorrected": -98.2697442,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9954673,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:49.926000Z",
"spacegroup": 141
},
{
"id": "mp-1041853",
"created_at": "2022-09-04T14:42:25.442373Z",
"structure_string": "Y2 Cr6 F30\n1.0\n12.109150 0.000000 0.000000\n0.000000 6.401766 0.000000\n0.000000 2.321042 8.732271\nY Cr F\n2 6 30\ndirect\n0.750000 0.441389 0.761670 Y\n0.250000 0.558611 0.238330 Y\n0.500000 0.000000 0.500000 Cr\n0.498856 0.009090 0.163989 Cr\n0.501144 0.990910 0.836011 Cr\n0.000000 0.000000 0.500000 Cr\n0.001144 0.009090 0.163989 Cr\n0.998856 0.990910 0.836011 Cr\n0.750000 0.632098 0.546633 F\n0.750000 0.634491 0.222589 F\n0.750000 0.640370 0.903680 F\n0.250000 0.367902 0.453367 F\n0.250000 0.359630 0.096320 F\n0.250000 0.365509 0.777411 F\n0.420315 0.112382 0.648767 F\n0.414424 0.120275 0.316255 F\n0.416881 0.114340 0.975049 F\n0.579685 0.887618 0.351233 F\n0.583119 0.885660 0.024951 F\n0.585576 0.879725 0.683745 F\n0.083586 0.764684 0.539336 F\n0.102030 0.764925 0.209167 F\n0.081126 0.751692 0.879796 F\n0.916414 0.235316 0.460664 F\n0.918874 0.248308 0.120204 F\n0.897970 0.235075 0.790833 F\n0.583586 0.235316 0.460664 F\n0.581126 0.248308 0.120204 F\n0.602030 0.235075 0.790833 F\n0.416414 0.764684 0.539336 F\n0.397970 0.764925 0.209167 F\n0.418874 0.751692 0.879796 F\n0.079685 0.112382 0.648767 F\n0.085576 0.120275 0.316255 F\n0.083119 0.114340 0.975049 F\n0.920315 0.887618 0.351233 F\n0.916881 0.885660 0.024951 F\n0.914424 0.879725 0.683745 F\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Y",
"Cr",
"F"
],
"chemical_system": "Cr-F-Y",
"density": 2.599608372675921,
"density_atomic": 0.056136190430593313,
"volume": 676.9251655397445,
"volume_molar": 10.727733239122744,
"formula_full": "Y2 Cr6 F30",
"formula_reduced": "YCr3F15",
"formula_anonymous": "AB3C15",
"energy": -233.06337102,
"energy_per_atom": -6.1332466057894734,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -207.20937102,
"band_gap": 0.1671999999999998,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.836000Z",
"spacegroup": 11
}
]
}