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{
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"created_at": "2022-09-04T14:45:58.441678Z",
"structure_string": "Sr4 Sb2\n1.0\n-2.533601 2.533601 8.925853\n2.533601 -2.533601 8.925853\n2.533601 2.533601 -8.925853\nSr Sb\n4 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.322034 0.322034 0.000000 Sr\n0.677966 0.677966 0.000000 Sr\n0.134948 0.134948 0.000000 Sb\n0.865052 0.865052 0.000000 Sb\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Sb"
],
"chemical_system": "Sb-Sr",
"density": 4.303773205609331,
"density_atomic": 0.02617972530530555,
"volume": 229.18498685637653,
"volume_molar": 23.003070848797492,
"formula_full": "Sr4 Sb2",
"formula_reduced": "Sr2Sb",
"formula_anonymous": "AB2",
"energy": -20.5392513,
"energy_per_atom": -3.42320855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.1552513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037861,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:11.960000Z",
"spacegroup": 139
},
{
"id": "mp-755293",
"created_at": "2022-09-04T14:47:46.796534Z",
"structure_string": "Sr4 Sb2 O1\n1.0\n-2.504938 2.504938 8.707980\n2.504938 -2.504938 8.707980\n2.504938 2.504938 -8.707980\nSr Sb O\n4 2 1\ndirect\n0.831504 0.831504 0.000000 Sr\n0.500000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.168496 0.168496 0.000000 Sr\n0.362164 0.362164 0.000000 Sb\n0.637836 0.637836 0.000000 Sb\n0.000000 0.000000 0.000000 O\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"O"
],
"chemical_system": "O-Sb-Sr",
"density": 4.634545272707141,
"density_atomic": 0.03202776724097767,
"volume": 218.56034944090348,
"volume_molar": 18.802874126970117,
"formula_full": "Sr4 Sb2 O1",
"formula_reduced": "Sr4Sb2O",
"formula_anonymous": "AB2C4",
"energy": -32.04901105,
"energy_per_atom": -4.57843015,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.97801105,
"band_gap": 0.9799999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015121,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.327000Z",
"spacegroup": 139
},
{
"id": "mp-16903",
"created_at": "2022-09-04T14:41:54.493636Z",
"structure_string": "Sr4 Sb4 F20\n1.0\n4.471017 0.000000 0.000000\n0.000000 8.980693 0.000000\n0.000000 0.000000 11.405539\nSr Sb F\n4 4 20\ndirect\n0.999962 0.250000 0.000000 Sr\n0.000038 0.750000 0.500000 Sr\n0.000038 0.750000 0.000000 Sr\n0.999962 0.250000 0.500000 Sr\n0.380151 0.056957 0.250000 Sb\n0.380151 0.443043 0.750000 Sb\n0.619849 0.556957 0.250000 Sb\n0.619849 0.943043 0.750000 Sb\n0.083916 0.986761 0.386460 F\n0.083916 0.513239 0.613540 F\n0.916084 0.486761 0.113540 F\n0.916084 0.013239 0.886460 F\n0.916084 0.013239 0.613540 F\n0.916084 0.486761 0.386460 F\n0.083916 0.513239 0.886460 F\n0.083916 0.986761 0.113540 F\n0.064312 0.214269 0.250000 F\n0.064312 0.285731 0.750000 F\n0.935688 0.714269 0.250000 F\n0.935688 0.785731 0.750000 F\n0.485647 0.702854 0.111261 F\n0.485647 0.797146 0.888739 F\n0.514353 0.202854 0.388739 F\n0.514353 0.297146 0.611261 F\n0.514353 0.297146 0.888739 F\n0.514353 0.202854 0.111261 F\n0.485647 0.797146 0.611261 F\n0.485647 0.702854 0.388739 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"Sb",
"F"
],
"chemical_system": "F-Sb-Sr",
"density": 4.414503078995079,
"density_atomic": 0.061140086069687245,
"volume": 457.96468078382657,
"volume_molar": 9.849742038530968,
"formula_full": "Sr4 Sb4 F20",
"formula_reduced": "SrSbF5",
"formula_anonymous": "ABC5",
"energy": -155.78549331000002,
"energy_per_atom": -5.563767618214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.54549331,
"band_gap": 4.7617,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030358,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.690000Z",
"spacegroup": 57
}
]
}