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"id": "mp-1210494",
"created_at": "2022-09-04T14:48:08.845893Z",
"structure_string": "Pr46 Cd8 Ni14\n1.0\n4.959173 -8.589540 0.000000\n4.959173 8.589540 0.000000\n0.000000 0.000000 22.429742\nPr Cd Ni\n46 8 14\ndirect\n0.206033 0.412065 0.719866 Pr\n0.206033 0.793967 0.719866 Pr\n0.793967 0.587935 0.219866 Pr\n0.587935 0.793967 0.719866 Pr\n0.793967 0.206033 0.219866 Pr\n0.412065 0.206033 0.219866 Pr\n0.793172 0.586343 0.946864 Pr\n0.793172 0.206828 0.946864 Pr\n0.206828 0.413657 0.446864 Pr\n0.413657 0.206828 0.946864 Pr\n0.206828 0.793172 0.446864 Pr\n0.586343 0.793172 0.446864 Pr\n0.211044 0.422088 0.990540 Pr\n0.211044 0.788956 0.990540 Pr\n0.788956 0.577912 0.490540 Pr\n0.577912 0.788956 0.990540 Pr\n0.788956 0.211044 0.490540 Pr\n0.422088 0.211044 0.490540 Pr\n0.873024 0.746048 0.633748 Pr\n0.873024 0.126976 0.633748 Pr\n0.126976 0.253952 0.133748 Pr\n0.253952 0.126976 0.633748 Pr\n0.126976 0.873024 0.133748 Pr\n0.746048 0.873024 0.133748 Pr\n0.457561 0.915123 0.855811 Pr\n0.457561 0.542439 0.855811 Pr\n0.542439 0.084877 0.355811 Pr\n0.084877 0.542439 0.855811 Pr\n0.542439 0.457561 0.355811 Pr\n0.915123 0.457561 0.355811 Pr\n0.000000 0.000000 0.998701 Pr\n0.000000 0.000000 0.498701 Pr\n0.460439 0.920879 0.585832 Pr\n0.460439 0.539561 0.585832 Pr\n0.539561 0.079121 0.085832 Pr\n0.079121 0.539561 0.585832 Pr\n0.539561 0.460439 0.085832 Pr\n0.920879 0.460439 0.085832 Pr\n0.797166 0.594333 0.782442 Pr\n0.797166 0.202834 0.782442 Pr\n0.202834 0.405667 0.282442 Pr\n0.405667 0.202834 0.782442 Pr\n0.202834 0.797166 0.282442 Pr\n0.594333 0.797166 0.282442 Pr\n0.666667 0.333333 0.645586 Pr\n0.333333 0.666667 0.145586 Pr\n0.000000 0.000000 0.749054 Cd\n0.000000 0.000000 0.249054 Cd\n0.106557 0.213113 0.863132 Cd\n0.106557 0.893443 0.863132 Cd\n0.893443 0.786887 0.363132 Cd\n0.786887 0.893443 0.863132 Cd\n0.893443 0.106557 0.363132 Cd\n0.213113 0.106557 0.363132 Cd\n0.521211 0.042422 0.710637 Ni\n0.521211 0.478789 0.710637 Ni\n0.478789 0.957578 0.210637 Ni\n0.957578 0.478789 0.710637 Ni\n0.478789 0.521211 0.210637 Ni\n0.042422 0.521211 0.210637 Ni\n0.666667 0.333333 0.863270 Ni\n0.333333 0.666667 0.363270 Ni\n0.142780 0.285560 0.564497 Ni\n0.142780 0.857220 0.564497 Ni\n0.857220 0.714440 0.064497 Ni\n0.714440 0.857220 0.564497 Ni\n0.857220 0.142780 0.064497 Ni\n0.285560 0.142780 0.064497 Ni\n",
"nsites": 68,
"nelements": 3,
"elements": [
"Pr",
"Cd",
"Ni"
],
"chemical_system": "Cd-Ni-Pr",
"density": 7.1281199869676986,
"density_atomic": 0.03558569675923326,
"volume": 1910.8801061301783,
"volume_molar": 16.92292496264658,
"formula_full": "Pr46 Cd8 Ni14",
"formula_reduced": "Pr23Cd4Ni7",
"formula_anonymous": "A4B7C23",
"energy": -323.02532926,
"energy_per_atom": -4.750372489117646,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -323.02532926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8652237,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:31.086000Z",
"spacegroup": 186
},
{
"id": "mp-18662",
"created_at": "2022-09-04T14:48:08.840147Z",
"structure_string": "Ho8 Si8 O28\n1.0\n5.077395 0.000000 0.000000\n0.000000 8.158749 0.000000\n0.000000 0.000000 13.751068\nHo Si O\n8 8 28\ndirect\n0.842542 0.510046 0.625609 Ho\n0.157458 0.010046 0.374391 Ho\n0.657458 0.510046 0.125609 Ho\n0.342542 0.010046 0.874391 Ho\n0.842542 0.989954 0.625609 Ho\n0.157458 0.489954 0.374391 Ho\n0.657458 0.989954 0.125609 Ho\n0.342542 0.489954 0.874391 Ho\n0.125815 0.250000 0.040817 Si\n0.874185 0.750000 0.959183 Si\n0.374185 0.250000 0.540817 Si\n0.625815 0.750000 0.459183 Si\n0.880164 0.250000 0.818213 Si\n0.119836 0.750000 0.181787 Si\n0.619836 0.250000 0.318213 Si\n0.380164 0.750000 0.681787 Si\n0.847836 0.250000 0.100179 O\n0.152164 0.750000 0.899821 O\n0.652164 0.250000 0.600179 O\n0.347836 0.750000 0.399821 O\n0.294003 0.419672 0.047661 O\n0.705997 0.919672 0.952339 O\n0.205997 0.419672 0.547661 O\n0.794003 0.919672 0.452339 O\n0.294003 0.080328 0.047661 O\n0.705997 0.580328 0.952339 O\n0.205997 0.080328 0.547661 O\n0.794003 0.580328 0.452339 O\n0.066449 0.250000 0.919511 O\n0.933551 0.750000 0.080489 O\n0.433551 0.250000 0.419511 O\n0.566449 0.750000 0.580489 O\n0.491523 0.584426 0.733505 O\n0.508477 0.084426 0.266495 O\n0.008477 0.584426 0.233505 O\n0.991523 0.084426 0.766495 O\n0.491523 0.915574 0.733505 O\n0.508477 0.415574 0.266495 O\n0.008477 0.915574 0.233505 O\n0.991523 0.415574 0.766495 O\n0.068740 0.750000 0.655098 O\n0.931260 0.250000 0.344902 O\n0.431260 0.750000 0.155098 O\n0.568740 0.250000 0.844902 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ho",
"Si",
"O"
],
"chemical_system": "Ho-O-Si",
"density": 5.807128116566869,
"density_atomic": 0.07724168217627768,
"volume": 569.6406235636489,
"volume_molar": 7.79649094935106,
"formula_full": "Ho8 Si8 O28",
"formula_reduced": "Ho2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -380.43106102,
"energy_per_atom": -8.646160477727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -361.19506102,
"band_gap": 5.0053,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:27.821000Z",
"spacegroup": 62
}
]
}