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"id": "mp-22874",
"created_at": "2022-09-04T14:41:46.445831Z",
"structure_string": "P4 Br20\n1.0\n5.979718 0.000000 0.000000\n0.000000 8.796492 0.000000\n0.000000 0.000000 17.405303\nP Br\n4 20\ndirect\n0.037874 0.750000 0.636382 P\n0.037874 0.250000 0.863618 P\n0.962126 0.250000 0.363618 P\n0.962126 0.750000 0.136382 P\n0.170036 0.750000 0.241743 Br\n0.170036 0.250000 0.258257 Br\n0.829964 0.250000 0.758257 Br\n0.829964 0.750000 0.741743 Br\n0.753866 0.958856 0.131719 Br\n0.753866 0.041144 0.368281 Br\n0.246134 0.458856 0.868281 Br\n0.246134 0.541144 0.631719 Br\n0.246134 0.041144 0.868281 Br\n0.246134 0.958856 0.631719 Br\n0.753866 0.541144 0.131719 Br\n0.753866 0.458856 0.368281 Br\n0.483643 0.750000 0.386751 Br\n0.483643 0.250000 0.113249 Br\n0.516357 0.250000 0.613249 Br\n0.516357 0.750000 0.886751 Br\n0.812034 0.750000 0.536409 Br\n0.812034 0.250000 0.963591 Br\n0.187966 0.250000 0.463591 Br\n0.187966 0.750000 0.036409 Br\n",
"nsites": 24,
"nelements": 2,
"elements": [
"P",
"Br"
],
"chemical_system": "Br-P",
"density": 3.1232312973686,
"density_atomic": 0.026214370797722666,
"volume": 915.5283636288902,
"volume_molar": 22.972669481440175,
"formula_full": "P4 Br20",
"formula_reduced": "PBr5",
"formula_anonymous": "AB5",
"energy": -73.15414178,
"energy_per_atom": -3.0480892408333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.47414178,
"band_gap": 1.5804,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001156,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:25.552000Z",
"spacegroup": 57
},
{
"id": "mp-1207256",
"created_at": "2022-09-04T14:44:00.027773Z",
"structure_string": "Nb2 Ge1 Sb2\n1.0\n2.897203 0.000000 0.000000\n0.000000 2.897203 0.000000\n0.000000 0.000000 14.313790\nNb Ge Sb\n2 1 2\ndirect\n0.500000 0.500000 0.180312 Nb\n0.500000 0.500000 0.819688 Nb\n0.500000 0.500000 0.000000 Ge\n0.500000 0.500000 0.616608 Sb\n0.500000 0.500000 0.383392 Sb\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Nb",
"Ge",
"Sb"
],
"chemical_system": "Ge-Nb-Sb",
"density": 6.937719775622243,
"density_atomic": 0.04161572936415018,
"volume": 120.14687899011676,
"volume_molar": 14.470828343063395,
"formula_full": "Nb2 Ge1 Sb2",
"formula_reduced": "Nb2GeSb2",
"formula_anonymous": "AB2C2",
"energy": -30.665946330000004,
"energy_per_atom": -6.1331892660000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.28194633,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001157,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:09.194000Z",
"spacegroup": 123
}
]
}