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{
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"formula_full": "Na1 Ca1 Tb1 W1 O6",
"formula_reduced": "NaCaTbWO6",
"formula_anonymous": "ABCDE6",
"energy": -78.89680778,
"energy_per_atom": -7.889680778000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.33680778,
"band_gap": 2.8566,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.435000Z",
"spacegroup": 216
},
{
"id": "mp-1044619",
"created_at": "2022-09-04T14:39:08.762873Z",
"structure_string": "Mg6 Sn12 O24\n1.0\n3.312044 5.724432 0.000000\n-3.312044 5.724432 0.000000\n0.000000 0.182606 15.989577\nMg Sn O\n6 12 24\ndirect\n0.832792 0.832792 0.047773 Mg\n0.506142 0.506142 0.383244 Mg\n0.500009 0.500009 0.999707 Mg\n0.171838 0.171838 0.716932 Mg\n0.828768 0.828768 0.281348 Mg\n0.493966 0.493966 0.619866 Mg\n0.336651 0.825366 0.163980 Sn\n0.337108 0.337108 0.164006 Sn\n0.000976 0.501532 0.499398 Sn\n0.825366 0.336651 0.163980 Sn\n0.163984 0.163984 0.330524 Sn\n0.001948 0.001948 0.499459 Sn\n0.666733 0.170594 0.834525 Sn\n0.501532 0.000976 0.499398 Sn\n0.170594 0.666733 0.834525 Sn\n0.837068 0.837068 0.665542 Sn\n0.665507 0.665507 0.834309 Sn\n0.166428 0.166428 0.948540 Sn\n0.652299 0.652299 0.081612 O\n0.496111 0.496111 0.247025 O\n0.197521 0.648281 0.082481 O\n0.648281 0.197521 0.082481 O\n0.001699 0.503084 0.229633 O\n0.329699 0.329699 0.429070 O\n0.503084 0.001699 0.229633 O\n0.168319 0.168319 0.104426 O\n0.837761 0.360666 0.426031 O\n0.178506 0.178506 0.578296 O\n0.995488 0.995488 0.231126 O\n0.360666 0.837761 0.426031 O\n0.631685 0.161754 0.579370 O\n0.008266 0.008266 0.770738 O\n0.161754 0.631685 0.579370 O\n0.815762 0.815762 0.418632 O\n0.833140 0.833140 0.909871 O\n0.490158 0.004087 0.773195 O\n0.674221 0.674221 0.573190 O\n0.004087 0.490158 0.773195 O\n0.365072 0.773435 0.910782 O\n0.502631 0.502631 0.754540 O\n0.773435 0.365072 0.910782 O\n0.361958 0.361958 0.911443 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"Mg",
"Sn",
"O"
],
"chemical_system": "Mg-O-Sn",
"density": 5.352451882161128,
"density_atomic": 0.06927137711552177,
"volume": 606.3110298782984,
"volume_molar": 8.69354849111352,
"formula_full": "Mg6 Sn12 O24",
"formula_reduced": "Mg(SnO2)2",
"formula_anonymous": "AB2C4",
"energy": -259.78723393,
"energy_per_atom": -6.185410331666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.29923393,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1335061,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.560000Z",
"spacegroup": 8
}
]
}