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"structure_string": "Sr4 Ca4 Sm4 Bi4 O24\n1.0\n8.504268 0.000000 0.000000\n0.000000 8.525243 0.000000\n0.000000 0.000000 8.549092\nSr Ca Sm Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.988856 0.198458 0.314013 O\n0.011144 0.801542 0.314013 O\n0.011144 0.198458 0.685987 O\n0.988856 0.801542 0.685987 O\n0.311032 0.990550 0.267891 O\n0.311032 0.009450 0.732109 O\n0.688968 0.009450 0.267891 O\n0.688968 0.990550 0.732109 O\n0.187366 0.212092 0.989802 O\n0.812634 0.212092 0.010198 O\n0.187366 0.787908 0.010198 O\n0.812634 0.787908 0.989802 O\n0.511144 0.301542 0.185987 O\n0.488856 0.698458 0.185987 O\n0.488856 0.301542 0.814013 O\n0.511144 0.698458 0.814013 O\n0.188968 0.509450 0.232109 O\n0.188968 0.490550 0.767891 O\n0.811032 0.490550 0.232109 O\n0.811032 0.509450 0.767891 O\n0.312634 0.287908 0.510198 O\n0.687366 0.287908 0.489802 O\n0.312634 0.712092 0.489802 O\n0.687366 0.712092 0.510198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"O"
],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 6.24798345660599,
"density_atomic": 0.06453514585207512,
"volume": 619.8173022136868,
"volume_molar": 9.331567598535704,
"formula_full": "Sr4 Ca4 Sm4 Bi4 O24",
"formula_reduced": "SrCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.80978204,
"energy_per_atom": -6.970244551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.32178204,
"band_gap": 1.7824999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.908000Z",
"spacegroup": 48
},
{
"id": "mp-1519332",
"created_at": "2022-09-04T14:43:58.356775Z",
"structure_string": "Eu1 Mn1 Sn1 W1 O6\n1.0\n0.000000 -4.076412 -4.076412\n4.076412 -0.000000 -4.076412\n4.076412 -4.076412 0.000000\nEu Mn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n-0.000000 -0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.738800 0.261200 0.261200 O\n0.261200 0.738800 0.738800 O\n0.738800 0.261200 0.738800 O\n0.261200 0.738800 0.261200 O\n0.738800 0.738800 0.261200 O\n0.261200 0.261200 0.738800 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Mn",
"Sn",
"W",
"O"
],
"chemical_system": "Eu-Mn-O-Sn-W",
"density": 7.420993578265805,
"density_atomic": 0.07381349855943022,
"volume": 135.47657535767118,
"volume_molar": 8.158590064866432,
"formula_full": "Eu1 Mn1 Sn1 W1 O6",
"formula_reduced": "EuMnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -88.41106233,
"energy_per_atom": -8.841106233,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.18306233,
"band_gap": 0.1532999999999997,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 12.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.698000Z",
"spacegroup": 216
}
]
}