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{
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{
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"structure_string": "Mg2 In4 O8\n1.0\n0.000000 4.529841 4.529841\n4.529841 0.000000 4.529841\n4.529841 4.529841 0.000000\nMg In O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.625000 0.625000 In\n0.625000 0.625000 0.625000 In\n0.625000 0.125000 0.625000 In\n0.625000 0.625000 0.125000 In\n0.869122 0.869122 0.869122 O\n0.857367 0.380878 0.380878 O\n0.380878 0.380878 0.857367 O\n0.380878 0.857367 0.380878 O\n0.869122 0.869122 0.392633 O\n0.869122 0.392633 0.869122 O\n0.380878 0.380878 0.380878 O\n0.392633 0.869122 0.869122 O\n",
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{
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"structure_string": "Hg4 Os4 O14\n1.0\n0.000000 5.200338 5.200338\n5.200338 0.000000 5.200338\n5.200338 5.200338 0.000000\nHg Os O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Hg\n0.625000 0.125000 0.125000 Hg\n0.125000 0.125000 0.625000 Hg\n0.125000 0.625000 0.125000 Hg\n0.625000 0.625000 0.625000 Os\n0.125000 0.625000 0.625000 Os\n0.625000 0.625000 0.125000 Os\n0.625000 0.125000 0.625000 Os\n0.000000 0.000000 0.000000 O\n0.250000 0.250000 0.250000 O\n0.311588 0.311588 0.688412 O\n0.561588 0.561588 0.938412 O\n0.688412 0.311588 0.688412 O\n0.688412 0.311588 0.311588 O\n0.311588 0.688412 0.688412 O\n0.311588 0.688412 0.311588 O\n0.688412 0.688412 0.311588 O\n0.938412 0.561588 0.561588 O\n0.561588 0.938412 0.938412 O\n0.938412 0.938412 0.561588 O\n0.938412 0.561588 0.938412 O\n0.561588 0.938412 0.561588 O\n",
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{
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"structure_string": "Nb12 Fe12 N4\n1.0\n0.000000 5.648376 5.648376\n5.648376 0.000000 5.648376\n5.648376 5.648376 0.000000\nNb Fe N\n12 12 4\ndirect\n0.801024 0.801024 0.198976 Nb\n0.198976 0.198976 0.801024 Nb\n0.801024 0.198976 0.801024 Nb\n0.198976 0.801024 0.198976 Nb\n0.198976 0.801024 0.801024 Nb\n0.801024 0.198976 0.198976 Nb\n0.448976 0.448976 0.051024 Nb\n0.051024 0.051024 0.448976 Nb\n0.448976 0.051024 0.448976 Nb\n0.051024 0.448976 0.051024 Nb\n0.051024 0.448976 0.448976 Nb\n0.448976 0.051024 0.051024 Nb\n0.125000 0.625000 0.625000 Fe\n0.625000 0.125000 0.625000 Fe\n0.625000 0.625000 0.125000 Fe\n0.625000 0.625000 0.625000 Fe\n0.725865 0.424712 0.424712 Fe\n0.424712 0.725865 0.424712 Fe\n0.424712 0.424712 0.725865 Fe\n0.424712 0.424712 0.424712 Fe\n0.524135 0.825288 0.825288 Fe\n0.825288 0.524135 0.825288 Fe\n0.825288 0.825288 0.524135 Fe\n0.825288 0.825288 0.825288 Fe\n0.625000 0.125000 0.125000 N\n0.125000 0.625000 0.125000 N\n0.125000 0.125000 0.625000 N\n0.125000 0.125000 0.125000 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Nb",
"Fe",
"N"
],
"chemical_system": "Fe-N-Nb",
"density": 8.482274479324676,
"density_atomic": 0.07768858986128627,
"volume": 360.41328655848014,
"volume_molar": 7.751641226533512,
"formula_full": "Nb12 Fe12 N4",
"formula_reduced": "Nb3Fe3N",
"formula_anonymous": "AB3C3",
"energy": -269.75066679,
"energy_per_atom": -9.633952385357144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -268.30666679,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0067985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:40.742000Z",
"spacegroup": 227
},
{
"id": "mp-2665",
"created_at": "2022-09-04T14:46:57.415825Z",
"structure_string": "Pr2 Ru4\n1.0\n0.000000 3.855283 3.855283\n3.855283 0.000000 3.855283\n3.855283 3.855283 0.000000\nPr Ru\n2 4\ndirect\n0.750000 0.750000 0.750000 Pr\n0.500000 0.500000 0.500000 Pr\n0.125000 0.125000 0.625000 Ru\n0.125000 0.625000 0.125000 Ru\n0.125000 0.125000 0.125000 Ru\n0.625000 0.125000 0.125000 Ru\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Pr",
"Ru"
],
"chemical_system": "Pr-Ru",
"density": 9.941107181580719,
"density_atomic": 0.05235431297525109,
"volume": 114.60373862295391,
"volume_molar": 11.502664093494618,
"formula_full": "Pr2 Ru4",
"formula_reduced": "PrRu2",
"formula_anonymous": "AB2",
"energy": -47.23968937,
"energy_per_atom": -7.8732815616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.23968937,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:47.664000Z",
"spacegroup": 227
}
]
}