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{
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{
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{
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{
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{
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{
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"energy_uncorrected": -16.37376234,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.828000Z",
"spacegroup": 194
},
{
"id": "mp-557910",
"created_at": "2022-09-04T14:46:57.130663Z",
"structure_string": "Cd8 P4 O16 F4\n1.0\n3.406140 7.082948 0.000000\n-3.406140 7.082948 0.000000\n0.000000 5.589964 9.162748\nCd P O F\n8 4 16 4\ndirect\n0.257834 0.059481 0.652951 Cd\n0.059481 0.257834 0.152951 Cd\n0.208641 0.686229 0.485587 Cd\n0.686229 0.208641 0.985587 Cd\n0.791359 0.313771 0.514413 Cd\n0.742166 0.940519 0.347049 Cd\n0.313771 0.791359 0.014413 Cd\n0.940519 0.742166 0.847049 Cd\n0.234938 0.412633 0.305462 P\n0.412633 0.234938 0.805462 P\n0.587367 0.765062 0.194538 P\n0.765062 0.587367 0.694538 P\n0.389482 0.228584 0.411779 O\n0.771416 0.610518 0.088221 O\n0.350332 0.073701 0.818152 O\n0.073701 0.350332 0.318152 O\n0.228584 0.389482 0.911779 O\n0.621605 0.557178 0.854971 O\n0.649668 0.926299 0.181848 O\n0.378395 0.442822 0.145029 O\n0.639000 0.095887 0.848191 O\n0.904113 0.361000 0.651809 O\n0.557178 0.621605 0.354971 O\n0.610518 0.771416 0.588221 O\n0.095887 0.639000 0.348191 O\n0.361000 0.904113 0.151809 O\n0.926299 0.649668 0.681848 O\n0.442822 0.378395 0.645029 O\n0.929196 0.098386 0.108903 F\n0.070804 0.901614 0.891097 F\n0.098386 0.929196 0.608903 F\n0.901614 0.070804 0.391097 F\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cd",
"P",
"O",
"F"
],
"chemical_system": "Cd-F-O-P",
"density": 5.0899046703597675,
"density_atomic": 0.07237985226089702,
"volume": 442.11198282989443,
"volume_molar": 8.320189350888523,
"formula_full": "Cd8 P4 O16 F4",
"formula_reduced": "Cd2PO4F",
"formula_anonymous": "ABC2D4",
"energy": -190.39054772,
"energy_per_atom": -5.94970461625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.55054772,
"band_gap": 2.3713,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066636,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.834000Z",
"spacegroup": 15
}
]
}