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{
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"structure_string": "Ga1 Fe1 Ru2\n1.0\n-4.625808 5.939388 7.269073\n4.625808 -5.939388 7.269073\n4.625808 5.939388 -7.269073\nGa Fe Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Fe\n0.000000 0.242430 0.242430 Ru\n0.000000 0.757570 0.757570 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Fe",
"Ru"
],
"chemical_system": "Fe-Ga-Ru",
"density": 0.6811893027576158,
"density_atomic": 0.0050071623113628685,
"volume": 798.8556693923638,
"volume_molar": 120.27053220012095,
"formula_full": "Ga1 Fe1 Ru2",
"formula_reduced": "GaFeRu2",
"formula_anonymous": "ABC2",
"energy": -17.5737584,
"energy_per_atom": -4.3934396,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -17.5737584,
"band_gap": 0.0102000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.1173583,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.002000Z",
"spacegroup": 71
},
{
"id": "mp-1234110",
"created_at": "2022-09-04T14:46:18.532888Z",
"structure_string": "Mg1 V6 H6 O18\n1.0\n5.044842 -0.040486 -1.223852\n-0.041481 9.189098 0.129213\n-1.004733 0.123153 8.221370\nMg V H O\n1 6 6 18\ndirect\n0.231533 0.576298 0.361989 Mg\n0.471668 0.422151 0.147384 V\n0.516533 0.953798 0.832891 V\n0.499386 0.547144 0.811075 V\n0.502855 0.055582 0.179408 V\n0.959247 0.247941 0.080776 V\n0.085600 0.746751 0.945755 V\n0.109932 0.162621 0.593117 H\n0.847743 0.245019 0.423598 H\n0.092730 0.341570 0.579040 H\n0.829028 0.654090 0.416223 H\n0.181241 0.755200 0.633457 H\n0.913325 0.817190 0.389948 H\n0.650448 0.393692 0.972489 O\n0.367663 0.907740 0.009223 O\n0.331556 0.575329 0.973071 O\n0.670480 0.101602 0.998509 O\n0.149740 0.387160 0.227546 O\n0.822863 0.896540 0.819411 O\n0.794691 0.617986 0.794823 O\n0.189103 0.095724 0.210398 O\n0.673419 0.240956 0.246173 O\n0.315114 0.757498 0.756648 O\n0.123518 0.275618 0.943307 O\n0.070979 0.708782 0.141517 O\n0.599146 0.535489 0.321968 O\n0.332000 0.046860 0.657431 O\n0.304255 0.484456 0.610776 O\n0.692763 0.955826 0.344198 O\n0.976964 0.249800 0.556193 O\n0.994477 0.721398 0.443535 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"V",
"H",
"O"
],
"chemical_system": "H-Mg-O-V",
"density": 2.8023999206046497,
"density_atomic": 0.08384255297710959,
"volume": 369.74064957759,
"volume_molar": 7.182678182097036,
"formula_full": "Mg1 V6 H6 O18",
"formula_reduced": "MgV6(HO3)6",
"formula_anonymous": "AB6C6D18",
"energy": -228.94909462,
"energy_per_atom": -7.385454665161291,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.38309462,
"band_gap": 1.2603,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001379,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.010000Z",
"spacegroup": 1
},
{
"id": "mp-1210584",
"created_at": "2022-09-04T14:46:18.563866Z",
"structure_string": "Mg2 Pt6 O8\n1.0\n5.816148 0.000000 0.000000\n0.000000 5.816148 0.000000\n0.000000 0.000000 5.816148\nMg Pt O\n2 6 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250000 0.000000 0.500000 Pt\n0.750000 0.000000 0.500000 Pt\n0.500000 0.250000 0.000000 Pt\n0.500000 0.750000 0.000000 Pt\n0.000000 0.500000 0.250000 Pt\n0.000000 0.500000 0.750000 Pt\n0.250000 0.250000 0.250000 O\n0.750000 0.750000 0.750000 O\n0.750000 0.750000 0.250000 O\n0.750000 0.250000 0.750000 O\n0.250000 0.250000 0.750000 O\n0.250000 0.750000 0.250000 O\n0.250000 0.750000 0.750000 O\n0.750000 0.250000 0.250000 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Pt",
"O"
],
"chemical_system": "Mg-O-Pt",
"density": 11.36960958502902,
"density_atomic": 0.08132304562207905,
"volume": 196.74619755824824,
"volume_molar": 7.40520809806587,
"formula_full": "Mg2 Pt6 O8",
"formula_reduced": "MgPt3O4",
"formula_anonymous": "AB3C4",
"energy": -96.89260866,
"energy_per_atom": -6.05578804125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -91.39660866,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.676000Z",
"spacegroup": 223
}
]
}