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"id": "mp-1517996",
"created_at": "2022-09-04T14:39:31.347085Z",
"structure_string": "Ba4 Ca4 Sm4 Sb4 O24\n1.0\n8.449877 0.000000 0.000000\n0.000000 8.446045 0.000000\n0.000000 0.000000 8.471958\nBa Ca Sm Sb 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 -0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.251746 0.254708 0.250981 Sm\n0.748254 0.745292 0.250981 Sm\n0.748254 0.254708 0.749019 Sm\n0.251746 0.745292 0.749019 Sm\n0.750866 0.743448 0.748381 Sb\n0.249134 0.256552 0.748381 Sb\n0.249134 0.743448 0.251619 Sb\n0.750866 0.256552 0.251619 Sb\n0.985117 0.227031 0.281512 O\n0.014883 0.772969 0.281512 O\n0.014883 0.227031 0.718488 O\n0.985117 0.772969 0.718488 O\n0.272654 0.980450 0.218423 O\n0.272654 0.019550 0.781577 O\n0.727346 0.019550 0.218423 O\n0.727346 0.980450 0.781577 O\n0.208635 0.297593 0.982397 O\n0.791365 0.297593 0.017603 O\n0.208635 0.702407 0.017603 O\n0.791365 0.702407 0.982397 O\n0.519259 0.299419 0.204514 O\n0.480741 0.700581 0.204514 O\n0.480741 0.299419 0.795486 O\n0.519259 0.700581 0.795486 O\n0.211412 0.514957 0.306645 O\n0.211412 0.485043 0.693355 O\n0.788588 0.485043 0.306645 O\n0.788588 0.514957 0.693355 O\n0.302499 0.211580 0.517883 O\n0.697501 0.211580 0.482117 O\n0.302499 0.788420 0.482117 O\n0.697501 0.788420 0.517883 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Sb-Sm",
"density": 5.992848633631249,
"density_atomic": 0.06615648448910146,
"volume": 604.6270491683933,
"volume_molar": 9.102872993488765,
"formula_full": "Ba4 Ca4 Sm4 Sb4 O24",
"formula_reduced": "BaCaSmSbO6",
"formula_anonymous": "ABCDE6",
"energy": -290.36031592,
"energy_per_atom": -7.259007898,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.87231592,
"band_gap": 3.3997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.596000Z",
"spacegroup": 16
}
]
}