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"structure_string": "K1 Sr1 Ca1 Mn1 O6\n1.0\n0.000000 -4.159358 -4.159358\n4.159358 -0.000000 -4.159358\n4.159358 -4.159358 0.000000\nK Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.727041 0.272959 0.272959 O\n0.272959 0.727041 0.727041 O\n0.727041 0.272959 0.727041 O\n0.272959 0.727041 0.272959 O\n0.727041 0.727041 0.272959 O\n0.272959 0.272959 0.727041 O\n",
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"id": "mp-1521141",
"created_at": "2022-09-04T14:48:02.105239Z",
"structure_string": "Na1 Ca1 Hf1 Nb1 O6\n1.0\n-0.000000 -4.057222 -4.057222\n4.057222 -0.000000 -4.057222\n4.057222 -4.057222 0.000000\nNa Ca Hf Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.500000 Nb\n0.746352 0.253648 0.253648 O\n0.253648 0.746352 0.746352 O\n0.746352 0.253648 0.746352 O\n0.253648 0.746352 0.253648 O\n0.746352 0.746352 0.253648 O\n0.253648 0.253648 0.746352 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Ca",
"Hf",
"Nb",
"O"
],
"chemical_system": "Ca-Hf-Na-Nb-O",
"density": 5.351384323438134,
"density_atomic": 0.07486583781403919,
"volume": 133.57227130536103,
"volume_molar": 8.043910194337931,
"formula_full": "Na1 Ca1 Hf1 Nb1 O6",
"formula_reduced": "NaCaHfNbO6",
"formula_anonymous": "ABCDE6",
"energy": -85.54760351,
"energy_per_atom": -8.554760351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.42560351,
"band_gap": 2.41,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:21.406000Z",
"spacegroup": 216
}
]
}