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"structure_string": "Cs8 Ti4 P8 O32\n1.0\n7.379215 0.000000 0.000000\n0.000000 9.647084 0.000000\n0.000000 0.000000 13.820448\nCs Ti P O\n8 4 8 32\ndirect\n0.750000 0.091545 0.602626 Cs\n0.250000 0.127289 0.084232 Cs\n0.750000 0.872711 0.915768 Cs\n0.750000 0.408455 0.102626 Cs\n0.750000 0.627289 0.415768 Cs\n0.250000 0.591545 0.897374 Cs\n0.250000 0.372711 0.584232 Cs\n0.250000 0.908455 0.397374 Cs\n0.750000 0.516951 0.708685 Ti\n0.750000 0.983049 0.208685 Ti\n0.250000 0.483049 0.291315 Ti\n0.250000 0.016951 0.791315 Ti\n0.048239 0.725522 0.153731 P\n0.451761 0.725522 0.153731 P\n0.548239 0.225522 0.346269 P\n0.951761 0.274478 0.846269 P\n0.548239 0.274478 0.846269 P\n0.451761 0.774478 0.653731 P\n0.048239 0.774478 0.653731 P\n0.951761 0.225522 0.346269 P\n0.066057 0.905330 0.718030 O\n0.750000 0.448255 0.597653 O\n0.562153 0.664763 0.709895 O\n0.485463 0.305130 0.947194 O\n0.250000 0.948255 0.902347 O\n0.562153 0.835237 0.209895 O\n0.750000 0.296955 0.348390 O\n0.437847 0.335237 0.290105 O\n0.933943 0.405330 0.781970 O\n0.514537 0.805130 0.552806 O\n0.566057 0.405330 0.781970 O\n0.485463 0.194870 0.447194 O\n0.250000 0.796955 0.151610 O\n0.566057 0.094670 0.281970 O\n0.062153 0.164763 0.790105 O\n0.937847 0.664763 0.709895 O\n0.750000 0.051745 0.097653 O\n0.014537 0.305130 0.947194 O\n0.062153 0.335237 0.290105 O\n0.985463 0.694870 0.052806 O\n0.985463 0.805130 0.552806 O\n0.514537 0.694870 0.052806 O\n0.433943 0.594670 0.218030 O\n0.250000 0.703045 0.651610 O\n0.437847 0.164763 0.790105 O\n0.937847 0.835237 0.209895 O\n0.750000 0.203045 0.848390 O\n0.933943 0.094670 0.281970 O\n0.250000 0.551745 0.402347 O\n0.066057 0.594670 0.218030 O\n0.014537 0.194870 0.447194 O\n0.433943 0.905330 0.718030 O\n",
"nsites": 52,
"nelements": 4,
"elements": [
"Cs",
"Ti",
"P",
"O"
],
"chemical_system": "Cs-O-P-Ti",
"density": 3.4000417779838594,
"density_atomic": 0.05285365167714837,
"volume": 983.8487663565269,
"volume_molar": 11.393991841444919,
"formula_full": "Cs8 Ti4 P8 O32",
"formula_reduced": "Cs2Ti(PO4)2",
"formula_anonymous": "AB2C2D8",
"energy": -390.98393997,
"energy_per_atom": -7.5189219225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -368.99993997,
"band_gap": 3.4945,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002217,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.282000Z",
"spacegroup": 62
},
{
"id": "mp-1223523",
"created_at": "2022-09-04T14:46:13.825052Z",
"structure_string": "K1 Lu1 Nb6 Cl18\n1.0\n8.967233 -4.688255 0.000000\n8.967233 4.688255 0.000000\n6.516117 0.000000 7.741526\nK Lu Nb Cl\n1 1 6 18\ndirect\n0.722385 0.722385 0.722385 K\n0.998427 0.998427 0.998427 Lu\n0.348777 0.588002 0.703348 Nb\n0.588002 0.703348 0.348777 Nb\n0.703348 0.348777 0.588002 Nb\n0.651586 0.410766 0.298166 Nb\n0.410766 0.298166 0.651586 Nb\n0.298166 0.651586 0.410766 Nb\n0.222365 0.362556 0.917922 Cl\n0.362556 0.917922 0.222365 Cl\n0.917922 0.222365 0.362556 Cl\n0.778447 0.637391 0.081412 Cl\n0.637391 0.081412 0.778447 Cl\n0.081412 0.778447 0.637391 Cl\n0.846670 0.301854 0.027580 Cl\n0.301854 0.027580 0.846670 Cl\n0.027580 0.846670 0.301854 Cl\n0.153730 0.700221 0.970604 Cl\n0.700221 0.970604 0.153730 Cl\n0.970604 0.153730 0.700221 Cl\n0.561325 0.426039 0.842889 Cl\n0.426039 0.842889 0.561325 Cl\n0.842889 0.561325 0.426039 Cl\n0.439542 0.573265 0.157332 Cl\n0.573265 0.157332 0.439542 Cl\n0.157332 0.439542 0.573265 Cl\n",
"nsites": 26,
"nelements": 4,
"elements": [
"K",
"Lu",
"Nb",
"Cl"
],
"chemical_system": "Cl-K-Lu-Nb",
"density": 3.596139051495252,
"density_atomic": 0.03994359004341706,
"volume": 650.9179563414068,
"volume_molar": 15.07661367807495,
"formula_full": "K1 Lu1 Nb6 Cl18",
"formula_reduced": "KLu(NbCl3)6",
"formula_anonymous": "ABC6D18",
"energy": -148.99091364,
"energy_per_atom": -5.730419755384616,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -137.93891364,
"band_gap": 1.0824000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:29.967000Z",
"spacegroup": 146
}
]
}