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"structure_string": "Ba4 Sr4 Nb4 Bi4 O24\n1.0\n8.609053 0.000000 0.000000\n0.000000 8.609943 0.000000\n0.000000 0.000000 8.600618\nBa Sr Nb Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.246928 0.249345 0.248781 Nb\n0.753072 0.750655 0.248781 Nb\n0.753072 0.249345 0.751219 Nb\n0.246928 0.750655 0.751219 Nb\n0.756047 0.749561 0.749038 Bi\n0.243953 0.250439 0.749038 Bi\n0.243953 0.749561 0.250962 Bi\n0.756047 0.250439 0.250962 Bi\n0.015901 0.203452 0.286836 O\n0.984099 0.796548 0.286836 O\n0.984099 0.203452 0.713164 O\n0.015901 0.796548 0.713164 O\n0.283134 0.020939 0.205539 O\n0.283134 0.979061 0.794461 O\n0.716866 0.979061 0.205539 O\n0.716866 0.020939 0.794461 O\n0.204277 0.290107 0.023172 O\n0.795723 0.290107 0.976828 O\n0.204277 0.709893 0.976828 O\n0.795723 0.709893 0.023172 O\n0.476800 0.281313 0.226359 O\n0.523200 0.718687 0.226359 O\n0.523200 0.281313 0.773641 O\n0.476800 0.718687 0.773641 O\n0.210401 0.482279 0.288241 O\n0.210401 0.517721 0.711759 O\n0.789599 0.517721 0.288241 O\n0.789599 0.482279 0.711759 O\n0.275268 0.221826 0.484126 O\n0.724732 0.221826 0.515874 O\n0.275268 0.778174 0.515874 O\n0.724732 0.778174 0.484126 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Nb",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Nb-O-Sr",
"density": 6.489233790243304,
"density_atomic": 0.06274435725465068,
"volume": 637.5075265757888,
"volume_molar": 9.597900151497102,
"formula_full": "Ba4 Sr4 Nb4 Bi4 O24",
"formula_reduced": "BaSrNbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -302.17560592,
"energy_per_atom": -7.554390148,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.68760592,
"band_gap": 2.1204,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.977000Z",
"spacegroup": 16
},
{
"id": "mp-1520083",
"created_at": "2022-09-04T14:42:28.087879Z",
"structure_string": "Sr1 Ca1 Mn1 W1 O6\n1.0\n-0.000000 -4.057187 -4.057187\n4.057187 0.000000 -4.057187\n4.057187 -4.057187 -0.000000\nSr Ca Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.000000 -0.000000 -0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.739079 0.260921 0.260921 O\n0.260921 0.739079 0.739079 O\n0.739079 0.260921 0.739079 O\n0.260921 0.739079 0.260921 O\n0.739079 0.739079 0.260921 O\n0.260921 0.260921 0.739079 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"W",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-W",
"density": 5.749497477680616,
"density_atomic": 0.07486777535864442,
"volume": 133.56881451460646,
"volume_molar": 8.043702021532912,
"formula_full": "Sr1 Ca1 Mn1 W1 O6",
"formula_reduced": "SrCaMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -82.25464036999998,
"energy_per_atom": -8.225464036999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.02664037,
"band_gap": 1.5660000000000007,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.552000Z",
"spacegroup": 216
}
]
}