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"structure_string": "Ba4 Ca4 Pr4 Sb4 O24\n1.0\n8.532515 0.000000 0.000000\n0.000000 8.522252 0.000000\n0.000000 0.000000 8.554035\nBa Ca Pr Sb O\n4 4 4 4 24\ndirect\n0.000000 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\n0.000000 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\n0.747778 0.744988 0.749180 Pr\n0.252222 0.255012 0.749180 Pr\n0.252222 0.744988 0.250820 Pr\n0.747778 0.255012 0.250820 Pr\n0.248633 0.256771 0.251519 Sb\n0.751367 0.743229 0.251519 Sb\n0.751367 0.256771 0.748481 Sb\n0.248633 0.743229 0.748481 Sb\n0.017278 0.223509 0.283201 O\n0.982722 0.776491 0.283201 O\n0.982722 0.223509 0.716799 O\n0.017278 0.776491 0.716799 O\n0.274196 0.022368 0.214517 O\n0.274196 0.977632 0.785482 O\n0.725804 0.977632 0.214517 O\n0.725804 0.022368 0.785482 O\n0.204909 0.300151 0.020582 O\n0.795091 0.300151 0.979418 O\n0.204909 0.699849 0.979418 O\n0.795091 0.699849 0.020582 O\n0.477176 0.302708 0.202305 O\n0.522824 0.697292 0.202305 O\n0.522824 0.302708 0.797695 O\n0.477176 0.697292 0.797695 O\n0.209374 0.481824 0.310443 O\n0.209374 0.518176 0.689557 O\n0.790626 0.518176 0.310443 O\n0.790626 0.481824 0.689557 O\n0.305458 0.209200 0.478803 O\n0.694542 0.209200 0.521197 O\n0.305458 0.790800 0.521197 O\n0.694542 0.790800 0.478803 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Ca",
"Pr",
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"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.7243656550713675,
"density_atomic": 0.0643068943235251,
"volume": 622.01728789392,
"volume_molar": 9.364689157126575,
"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.7325086,
"energy_per_atom": -7.218312715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2445086,
"band_gap": 3.4194000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.744000Z",
"spacegroup": 16
},
{
"id": "mp-1517678",
"created_at": "2022-09-04T14:47:43.900158Z",
"structure_string": "Eu1 Zn1 Sn1 W1 O6\n1.0\n-0.000000 -4.032167 -4.032167\n4.032167 -0.000000 -4.032167\n4.032167 -4.032167 0.000000\nEu Zn Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742029 0.257971 0.257971 O\n0.257971 0.742029 0.742029 O\n0.742029 0.257971 0.742029 O\n0.257971 0.742029 0.257971 O\n0.742029 0.742029 0.257971 O\n0.257971 0.257971 0.742029 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Zn",
"Sn",
"W",
"O"
],
"chemical_system": "Eu-O-Sn-W-Zn",
"density": 7.80059000996748,
"density_atomic": 0.07627012733696642,
"volume": 131.11293174874803,
"volume_molar": 7.895805304472336,
"formula_full": "Eu1 Zn1 Sn1 W1 O6",
"formula_reduced": "EuZnSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -79.81615622,
"energy_per_atom": -7.981615622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.25615622,
"band_gap": 0.1897999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.049000Z",
"spacegroup": 216
}
]
}