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"structure_string": "Li12 Bi4 O14\n1.0\n6.307933 0.000000 0.000000\n0.000000 5.593248 0.000000\n0.000000 3.611369 10.274665\nLi Bi O\n12 4 14\ndirect\n0.785234 0.202069 0.149301 Li\n0.240120 0.214151 0.140098 Li\n0.491467 0.844763 0.120983 Li\n0.740120 0.785849 0.359902 Li\n0.285234 0.797931 0.350699 Li\n0.991467 0.155237 0.379017 Li\n0.008533 0.844763 0.620983 Li\n0.714766 0.202069 0.649301 Li\n0.259880 0.214151 0.640098 Li\n0.508533 0.155237 0.879017 Li\n0.759880 0.785849 0.859902 Li\n0.214766 0.797931 0.850699 Li\n0.009811 0.729745 0.132457 Bi\n0.509811 0.270255 0.367543 Bi\n0.490189 0.729745 0.632457 Bi\n0.990189 0.270255 0.867543 Bi\n0.000000 0.500000 0.000000 O\n0.751724 0.980245 0.005869 O\n0.013819 0.969727 0.253696 O\n0.513819 0.030273 0.246304 O\n0.302314 0.536008 0.225407 O\n0.802314 0.463992 0.274593 O\n0.251724 0.019755 0.494131 O\n0.748276 0.980245 0.505869 O\n0.500000 0.500000 0.500000 O\n0.197686 0.536008 0.725407 O\n0.697686 0.463992 0.774593 O\n0.486181 0.969727 0.753696 O\n0.986181 0.030273 0.746304 O\n0.248276 0.019755 0.994131 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
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"Bi",
"O"
],
"chemical_system": "Bi-Li-O",
"density": 5.2366611166212795,
"density_atomic": 0.08275656120426217,
"volume": 362.50902119957743,
"volume_molar": 7.276934508112265,
"formula_full": "Li12 Bi4 O14",
"formula_reduced": "Li6Bi2O7",
"formula_anonymous": "A2B6C7",
"energy": -164.96880005,
"energy_per_atom": -5.498960001666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.35080005,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005909,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.562000Z",
"spacegroup": 14
},
{
"id": "mp-1041194",
"created_at": "2022-09-04T14:45:58.415876Z",
"structure_string": "Ca1 Ti1 S2\n1.0\n1.822569 -3.156782 0.000000\n1.822569 3.156782 0.000000\n0.000000 0.000000 6.541502\nCa Ti S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ti\n0.333333 0.666667 0.780337 S\n0.666667 0.333333 0.219663 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
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"Ti",
"S"
],
"chemical_system": "Ca-S-Ti",
"density": 3.354832779300201,
"density_atomic": 0.0531402932242371,
"volume": 75.27244878234157,
"volume_molar": 11.332532047928789,
"formula_full": "Ca1 Ti1 S2",
"formula_reduced": "CaTiS2",
"formula_anonymous": "ABC2",
"energy": -25.33626174,
"energy_per_atom": -6.334065435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.33026174,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.1934549,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.035000Z",
"spacegroup": 164
}
]
}