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{
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{
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{
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{
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"created_at": "2022-09-04T14:44:47.388783Z",
"structure_string": "Pr1 Fe4 Cu3 O12\n1.0\n-3.750744 3.750744 3.750744\n3.750744 -3.750744 3.750744\n3.750744 3.750744 -3.750744\nPr Fe Cu O\n1 4 3 12\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.166120 0.855061 0.688940 O\n0.833880 0.144939 0.311060 O\n0.833880 0.522820 0.688940 O\n0.166120 0.477180 0.311060 O\n0.855061 0.688940 0.166120 O\n0.144939 0.311060 0.833880 O\n0.522820 0.688940 0.833880 O\n0.477180 0.311060 0.166120 O\n0.688940 0.166120 0.855061 O\n0.311060 0.833880 0.144939 O\n0.688940 0.833880 0.522820 O\n0.311060 0.166120 0.477180 O\n",
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{
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"structure_string": "Tb8 Te12\n1.0\n0.000000 6.188394 13.277601\n4.370212 0.000000 13.277601\n4.370212 6.188394 0.000000\nTb Te\n8 12\ndirect\n0.332632 0.332632 0.167368 Tb\n0.167368 0.167368 0.332632 Tb\n0.917368 0.917368 0.082632 Tb\n0.082632 0.082632 0.917368 Tb\n0.999853 0.999853 0.500147 Tb\n0.500147 0.500147 0.999853 Tb\n0.250147 0.250147 0.749853 Tb\n0.749853 0.749853 0.250147 Tb\n0.999161 0.500839 0.500839 Te\n0.500839 0.999161 0.999161 Te\n0.250839 0.749161 0.749161 Te\n0.749161 0.250839 0.250839 Te\n0.665797 0.168784 0.834175 Te\n0.834175 0.331244 0.665797 Te\n0.331244 0.834175 0.168784 Te\n0.168784 0.665797 0.331244 Te\n0.584203 0.081216 0.415825 Te\n0.415825 0.918756 0.584203 Te\n0.918756 0.415825 0.081216 Te\n0.081216 0.584203 0.918756 Te\n",
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{
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"id": "mp-1105676",
"created_at": "2022-09-04T14:46:07.242193Z",
"structure_string": "Tb10 Si6 C2\n1.0\n4.245840 -7.354011 0.000000\n4.245840 7.354011 0.000000\n0.000000 0.000000 6.477868\nTb Si C\n10 6 2\ndirect\n0.666667 0.333333 0.000000 Tb\n0.333333 0.666667 0.000000 Tb\n0.333333 0.666667 0.500000 Tb\n0.666667 0.333333 0.500000 Tb\n0.776482 0.776482 0.750000 Tb\n0.223518 0.000000 0.750000 Tb\n0.000000 0.223518 0.750000 Tb\n0.223518 0.223518 0.250000 Tb\n0.776482 0.000000 0.250000 Tb\n0.000000 0.776482 0.250000 Tb\n0.410139 0.410139 0.750000 Si\n0.589861 0.000000 0.750000 Si\n0.000000 0.589861 0.750000 Si\n0.589861 0.589861 0.250000 Si\n0.410139 0.000000 0.250000 Si\n0.000000 0.410139 0.250000 Si\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Tb",
"Si",
"C"
],
"chemical_system": "C-Si-Tb",
"density": 7.314002655476958,
"density_atomic": 0.04449615823854863,
"volume": 404.5293057324205,
"volume_molar": 13.534069003698393,
"formula_full": "Tb10 Si6 C2",
"formula_reduced": "Tb5Si3C",
"formula_anonymous": "AB3C5",
"energy": -107.55225759,
"energy_per_atom": -5.975125421666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.97825759,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0434401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.349000Z",
"spacegroup": 193
},
{
"id": "mp-1105674",
"created_at": "2022-09-04T14:46:17.550183Z",
"structure_string": "Mg4 Be2 B4 Ir10\n1.0\n9.286872 0.000000 0.000000\n0.000000 9.286872 0.000000\n0.000000 0.000000 2.898911\nMg Be B Ir\n4 2 4 10\ndirect\n0.823372 0.323372 0.000000 Mg\n0.176628 0.676628 0.000000 Mg\n0.323372 0.176628 0.000000 Mg\n0.676628 0.823372 0.000000 Mg\n0.500000 0.500000 0.000000 Be\n0.000000 0.000000 0.000000 Be\n0.630218 0.130218 0.000000 B\n0.369782 0.869782 0.000000 B\n0.130218 0.369782 0.000000 B\n0.869782 0.630218 0.000000 B\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n0.706914 0.568240 0.500000 Ir\n0.293086 0.431760 0.500000 Ir\n0.206914 0.931760 0.500000 Ir\n0.793086 0.068240 0.500000 Ir\n0.431760 0.706914 0.500000 Ir\n0.568240 0.293086 0.500000 Ir\n0.068240 0.206914 0.500000 Ir\n0.931760 0.793086 0.500000 Ir\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Be",
"B",
"Ir"
],
"chemical_system": "B-Be-Ir-Mg",
"density": 13.81898267517067,
"density_atomic": 0.0799937753343135,
"volume": 250.0194535939218,
"volume_molar": 7.528261711404426,
"formula_full": "Mg4 Be2 B4 Ir10",
"formula_reduced": "Mg2BeB2Ir5",
"formula_anonymous": "AB2C2D5",
"energy": -139.39034374,
"energy_per_atom": -6.969517186999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.39034374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002284,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:32.964000Z",
"spacegroup": 127
}
]
}