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"structure_string": "Ca4 La4 Mn4 Nb4 O24\n1.0\n0.000004 5.824630 -0.000012\n-5.631484 -0.000020 8.057840\n5.637415 -0.000013 8.082270\nCa La Mn Nb O\n4 4 4 4 24\ndirect\n0.552620 0.880203 0.367920 Ca\n0.552608 0.380191 0.867916 Ca\n0.947380 0.880195 0.867912 Ca\n0.947383 0.380197 0.367927 Ca\n0.448708 0.120576 0.632096 La\n0.448708 0.620582 0.132091 La\n0.051284 0.120577 0.132095 La\n0.051292 0.620576 0.632093 La\n0.502478 0.749273 0.750418 Mn\n0.997514 0.749272 0.250419 Mn\n0.502448 0.249281 0.250420 Mn\n0.997545 0.249275 0.750425 Mn\n0.502908 0.000604 0.001001 Nb\n0.502905 0.500603 0.500999 Nb\n0.997088 0.000603 0.501000 Nb\n0.997088 0.500601 0.001002 Nb\n0.808396 0.120193 0.329564 O\n0.808399 0.620197 0.829564 O\n0.691596 0.120196 0.829561 O\n0.691596 0.620194 0.329561 O\n0.187398 0.879514 0.670568 O\n0.187396 0.379514 0.170568 O\n0.312603 0.879514 0.170569 O\n0.312600 0.379513 0.670570 O\n0.285787 0.063134 0.378643 O\n0.285785 0.563134 0.878641 O\n0.214216 0.063135 0.878641 O\n0.214208 0.563134 0.378639 O\n0.710099 0.934847 0.621816 O\n0.710100 0.434845 0.121819 O\n0.789997 0.934873 0.121780 O\n0.789895 0.434848 0.621816 O\n0.958496 0.829821 0.430799 O\n0.958497 0.329822 0.930797 O\n0.541495 0.329820 0.430803 O\n0.541497 0.829821 0.930799 O\n0.037024 0.171829 0.567190 O\n0.037023 0.671830 0.067189 O\n0.462972 0.671834 0.567183 O\n0.462968 0.171830 0.067186 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Nb",
"O"
],
"chemical_system": "Ca-La-Mn-Nb-O",
"density": 5.302040544210323,
"density_atomic": 0.07551513680995026,
"volume": 529.6951272255312,
"volume_molar": 7.974746540095643,
"formula_full": "Ca4 La4 Mn4 Nb4 O24",
"formula_reduced": "CaLaMnNbO6",
"formula_anonymous": "ABCDE6",
"energy": -351.86325501000005,
"energy_per_atom": -8.796581375250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -328.70325501,
"band_gap": 2.4089,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:00.904000Z",
"spacegroup": 7
},
{
"id": "mp-19732",
"created_at": "2022-09-04T14:45:25.751136Z",
"structure_string": "Cs2 Cu1 Pb1 N6 O12\n1.0\n0.000000 5.557889 5.557889\n5.557889 0.000000 5.557889\n5.557889 5.557889 0.000000\nCs Cu Pb N O\n2 1 1 6 12\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Pb\n0.805525 0.194475 0.194475 N\n0.194475 0.805525 0.805525 N\n0.194475 0.194475 0.805525 N\n0.805525 0.805525 0.194475 N\n0.194475 0.805525 0.194475 N\n0.805525 0.194475 0.805525 N\n0.842689 0.157311 0.349563 O\n0.157311 0.842689 0.650437 O\n0.349563 0.650437 0.842689 O\n0.650437 0.349563 0.157311 O\n0.157311 0.349563 0.842689 O\n0.349563 0.157311 0.650437 O\n0.842689 0.650437 0.157311 O\n0.650437 0.842689 0.349563 O\n0.349563 0.842689 0.157311 O\n0.842689 0.349563 0.650437 O\n0.157311 0.650437 0.349563 O\n0.650437 0.157311 0.842689 O\n",
"nsites": 22,
"nelements": 5,
"elements": [
"Cs",
"Cu",
"Pb",
"N",
"O"
],
"chemical_system": "Cs-Cu-N-O-Pb",
"density": 3.9297137543944674,
"density_atomic": 0.06407123248831767,
"volume": 343.367828986454,
"volume_molar": 9.3991336300547,
"formula_full": "Cs2 Cu1 Pb1 N6 O12",
"formula_reduced": "Cs2CuPb(NO2)6",
"formula_anonymous": "ABC2D6E12",
"energy": -140.89641175,
"energy_per_atom": -6.4043823522727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.65241175,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9946299,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:57.916000Z",
"spacegroup": 202
}
]
}