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{
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"structure_string": "Ti6 Pb2\n1.0\n2.995961 -5.189157 0.000000\n2.995961 5.189157 0.000000\n0.000000 0.000000 4.805366\nTi Pb\n6 2\ndirect\n0.160469 0.320939 0.250000 Ti\n0.679061 0.839531 0.250000 Ti\n0.160469 0.839531 0.250000 Ti\n0.839531 0.679061 0.750000 Ti\n0.320939 0.160469 0.750000 Ti\n0.839531 0.160469 0.750000 Ti\n0.333333 0.666667 0.750000 Pb\n0.666667 0.333333 0.250000 Pb\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -159.65191703,
"band_gap": 5.803000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.742000Z",
"spacegroup": 62
},
{
"id": "mp-755258",
"created_at": "2022-09-04T14:47:57.426130Z",
"structure_string": "Tm4 V4 O12\n1.0\n5.262829 0.000000 0.000000\n0.000000 5.688012 0.000000\n0.000000 0.000000 7.622399\nTm V O\n4 4 12\ndirect\n0.022260 0.929273 0.250000 Tm\n0.477740 0.429273 0.250000 Tm\n0.522260 0.570727 0.750000 Tm\n0.977740 0.070727 0.750000 Tm\n0.000000 0.500000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.125238 0.448338 0.750000 O\n0.191724 0.187128 0.436931 O\n0.191724 0.187128 0.063069 O\n0.308276 0.687128 0.436931 O\n0.308276 0.687128 0.063069 O\n0.374762 0.948338 0.750000 O\n0.625238 0.051662 0.250000 O\n0.691724 0.312872 0.936931 O\n0.691724 0.312872 0.563069 O\n0.808276 0.812872 0.936931 O\n0.808276 0.812872 0.563069 O\n0.874762 0.551662 0.250000 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Tm",
"V",
"O"
],
"chemical_system": "O-Tm-V",
"density": 7.797727677008739,
"density_atomic": 0.08765133882452844,
"volume": 228.1767770831035,
"volume_molar": 6.870563348787957,
"formula_full": "Tm4 V4 O12",
"formula_reduced": "TmVO3",
"formula_anonymous": "ABC3",
"energy": -180.04159202000005,
"energy_per_atom": -9.002079601000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -164.99759202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.999952,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:21.002000Z",
"spacegroup": 62
}
]
}