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"volume_molar": 12.830025806853191,
"formula_full": "Tl4 Mo2 O8",
"formula_reduced": "Tl2MoO4",
"formula_anonymous": "AB2C4",
"energy": -93.86222495,
"energy_per_atom": -6.704444639285714,
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"energy_uncorrected": -81.96222495,
"band_gap": 3.2827,
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"updated_at": "2021-11-28T01:36:56.690000Z",
"spacegroup": 164
},
{
"id": "mp-578650",
"created_at": "2022-09-04T14:45:16.623254Z",
"structure_string": "Na3 Nb34 Al2 O64\n1.0\n7.846533 0.013053 23.084676\n3.826856 6.850068 23.084676\n0.022202 0.013053 24.381753\nNa Nb Al O\n3 34 2 64\ndirect\n0.062795 0.062795 0.062795 Na\n0.937205 0.937205 0.937205 Na\n0.500000 0.500000 0.500000 Na\n0.196375 0.441252 0.618057 Nb\n0.871056 0.020271 0.562099 Nb\n0.128944 0.979729 0.437901 Nb\n0.117063 0.117063 0.117063 Nb\n0.574269 0.740897 0.332090 Nb\n0.381943 0.803625 0.558748 Nb\n0.210387 0.797791 0.040759 Nb\n0.797791 0.040759 0.210387 Nb\n0.332090 0.574269 0.740897 Nb\n0.977335 0.654471 0.517417 Nb\n0.654471 0.517417 0.977335 Nb\n0.482583 0.022665 0.345529 Nb\n0.347580 0.347580 0.347580 Nb\n0.425731 0.259103 0.667910 Nb\n0.558748 0.381943 0.803625 Nb\n0.202209 0.959241 0.789613 Nb\n0.789613 0.202209 0.959241 Nb\n0.517417 0.977335 0.654471 Nb\n0.020271 0.562099 0.871056 Nb\n0.259103 0.667910 0.425731 Nb\n0.803625 0.558748 0.381943 Nb\n0.959241 0.789613 0.202209 Nb\n0.618057 0.196375 0.441252 Nb\n0.979729 0.437901 0.128944 Nb\n0.441252 0.618057 0.196375 Nb\n0.562099 0.871056 0.020271 Nb\n0.437901 0.128944 0.979729 Nb\n0.345529 0.482583 0.022665 Nb\n0.652420 0.652420 0.652420 Nb\n0.882937 0.882937 0.882937 Nb\n0.022665 0.345529 0.482583 Nb\n0.040759 0.210387 0.797791 Nb\n0.740897 0.332090 0.574269 Nb\n0.667910 0.425731 0.259103 Nb\n0.775158 0.775158 0.775158 Al\n0.224842 0.224842 0.224842 Al\n0.334603 0.757081 0.503045 O\n0.572767 0.263042 0.163974 O\n0.125166 0.435024 0.535043 O\n0.261690 0.865114 0.175415 O\n0.959407 0.374227 0.064690 O\n0.072623 0.509317 0.226146 O\n0.865114 0.175415 0.261690 O\n0.230064 0.348366 0.923465 O\n0.665397 0.242919 0.496955 O\n0.633399 0.801547 0.362581 O\n0.002339 0.836020 0.263992 O\n0.348366 0.923465 0.230064 O\n0.736958 0.836026 0.427233 O\n0.836026 0.427233 0.736958 O\n0.226146 0.072623 0.509317 O\n0.388351 0.991021 0.316454 O\n0.935310 0.040593 0.625773 O\n0.362581 0.633399 0.801547 O\n0.263992 0.002339 0.836020 O\n0.637419 0.366601 0.198453 O\n0.874834 0.564976 0.464957 O\n0.736008 0.997661 0.163980 O\n0.490683 0.773854 0.927377 O\n0.703062 0.703062 0.703062 O\n0.198453 0.637419 0.366601 O\n0.927377 0.490683 0.773854 O\n0.769936 0.651634 0.076535 O\n0.773854 0.927377 0.490683 O\n0.163974 0.572767 0.263042 O\n0.738310 0.134886 0.824585 O\n0.008979 0.683546 0.611649 O\n0.757081 0.503045 0.334603 O\n0.800349 0.800349 0.800349 O\n0.064690 0.959407 0.374227 O\n0.316454 0.388351 0.991021 O\n0.991021 0.316454 0.388351 O\n0.836020 0.263992 0.002339 O\n0.683546 0.611649 0.008979 O\n0.801547 0.362581 0.633399 O\n0.374227 0.064690 0.959407 O\n0.564976 0.464957 0.874834 O\n0.175415 0.261690 0.865114 O\n0.535043 0.125166 0.435024 O\n0.923465 0.230064 0.348366 O\n0.625773 0.935310 0.040593 O\n0.076535 0.769936 0.651634 O\n0.611649 0.008979 0.683546 O\n0.503045 0.334603 0.757081 O\n0.651634 0.076535 0.769936 O\n0.296938 0.296938 0.296938 O\n0.366601 0.198453 0.637419 O\n0.199651 0.199651 0.199651 O\n0.427233 0.736958 0.836026 O\n0.134886 0.824585 0.738310 O\n0.163980 0.736008 0.997661 O\n0.263042 0.163974 0.572767 O\n0.997661 0.163980 0.736008 O\n0.435024 0.535043 0.125166 O\n0.509317 0.226146 0.072623 O\n0.496955 0.665397 0.242919 O\n0.242919 0.496955 0.665397 O\n0.824585 0.738310 0.134886 O\n0.464957 0.874834 0.564976 O\n0.040593 0.625773 0.935310 O\n",
"nsites": 103,
"nelements": 4,
"elements": [
"Na",
"Nb",
"Al",
"O"
],
"chemical_system": "Al-Na-Nb-O",
"density": 5.48058704125653,
"density_atomic": 0.07895330961521499,
"volume": 1304.568491200412,
"volume_molar": 7.627470956378351,
"formula_full": "Na3 Nb34 Al2 O64",
"formula_reduced": "Na3Nb34Al2O64",
"formula_anonymous": "A2B3C34D64",
"energy": -963.33503511,
"energy_per_atom": -9.35276733116505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -919.36703511,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:55.537000Z",
"spacegroup": 148
}
]
}