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{
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{
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"structure_string": "Al22 P24 O96\n1.0\n7.115225 4.107977 14.243106\n-7.115148 4.108003 14.243060\n0.000061 -8.215900 14.243060\nAl P O\n22 24 96\ndirect\n0.749961 0.123494 0.376547 Al\n0.123495 0.376547 0.749961 Al\n0.376546 0.749962 0.123495 Al\n0.249961 0.876547 0.623494 Al\n0.876546 0.623495 0.249962 Al\n0.623495 0.249961 0.876547 Al\n0.805146 0.465789 0.136128 Al\n0.465788 0.136128 0.805147 Al\n0.136129 0.805145 0.465788 Al\n0.305146 0.636128 0.965789 Al\n0.636129 0.965788 0.305145 Al\n0.965788 0.305147 0.636128 Al\n0.194806 0.534266 0.863866 Al\n0.534266 0.863866 0.194806 Al\n0.863866 0.194807 0.534265 Al\n0.694806 0.363866 0.034266 Al\n0.363866 0.034265 0.694807 Al\n0.034266 0.694806 0.363866 Al\n0.114061 0.114085 0.114091 Al\n0.614061 0.614091 0.614085 Al\n0.885927 0.885902 0.885895 Al\n0.385927 0.385895 0.385902 Al\n0.903261 0.238771 0.296610 P\n0.238767 0.296603 0.903271 P\n0.296603 0.903269 0.238767 P\n0.403261 0.796610 0.738771 P\n0.796603 0.738767 0.403269 P\n0.738767 0.403271 0.796603 P\n0.096642 0.761261 0.703519 P\n0.761260 0.703508 0.096650 P\n0.703527 0.096633 0.761264 P\n0.596642 0.203519 0.261261 P\n0.203527 0.261264 0.596633 P\n0.261260 0.596650 0.203508 P\n0.933227 0.328984 0.985799 P\n0.328978 0.985801 0.933233 P\n0.985796 0.933230 0.328986 P\n0.433227 0.485799 0.828984 P\n0.485796 0.828986 0.433230 P\n0.828978 0.433233 0.485801 P\n0.066696 0.671131 0.014125 P\n0.671147 0.014116 0.066684 P\n0.014121 0.066683 0.671144 P\n0.566696 0.514125 0.171131 P\n0.514121 0.171144 0.566683 P\n0.171147 0.566684 0.514116 P\n0.813964 0.208938 0.324833 O\n0.208937 0.324832 0.813963 O\n0.324833 0.813965 0.208936 O\n0.313964 0.824833 0.708938 O\n0.824833 0.708936 0.313965 O\n0.708937 0.313963 0.824832 O\n0.186026 0.791073 0.675159 O\n0.791074 0.675162 0.186024 O\n0.675158 0.186027 0.791077 O\n0.686026 0.175159 0.291073 O\n0.175158 0.291077 0.686027 O\n0.291074 0.686024 0.175162 O\n0.860366 0.369279 0.242770 O\n0.369276 0.242765 0.860371 O\n0.242768 0.860369 0.369276 O\n0.360366 0.742770 0.869279 O\n0.742768 0.869276 0.360369 O\n0.869276 0.360371 0.742765 O\n0.139668 0.630772 0.757169 O\n0.630776 0.757173 0.139663 O\n0.757170 0.139668 0.630773 O\n0.639668 0.257169 0.130772 O\n0.257170 0.130773 0.639668 O\n0.130776 0.639663 0.257173 O\n0.018634 0.188056 0.215042 O\n0.188049 0.215040 0.018639 O\n0.215038 0.018637 0.188050 O\n0.518634 0.715042 0.688056 O\n0.715038 0.688050 0.518637 O\n0.688049 0.518639 0.715040 O\n0.981460 0.811880 0.784931 O\n0.811897 0.784947 0.981436 O\n0.784934 0.981459 0.811888 O\n0.481460 0.284931 0.311880 O\n0.284934 0.311888 0.481459 O\n0.311897 0.481436 0.284947 O\n0.915210 0.194802 0.404299 O\n0.194802 0.404296 0.915211 O\n0.404297 0.915212 0.194801 O\n0.415210 0.904300 0.694802 O\n0.904297 0.694801 0.415212 O\n0.694802 0.415211 0.904296 O\n0.084804 0.805190 0.595707 O\n0.805190 0.595711 0.084801 O\n0.595708 0.084802 0.805191 O\n0.584804 0.095707 0.305190 O\n0.095708 0.305191 0.584802 O\n0.305190 0.584801 0.095711 O\n0.891210 0.414646 0.029085 O\n0.414646 0.029087 0.891208 O\n0.029085 0.891207 0.414646 O\n0.391210 0.529085 0.914646 O\n0.529085 0.914646 0.391207 O\n0.914646 0.391208 0.529087 O\n0.108797 0.585371 0.970929 O\n0.585371 0.970929 0.108796 O\n0.970928 0.108798 0.585369 O\n0.608797 0.470929 0.085371 O\n0.470928 0.085369 0.608798 O\n0.085371 0.608796 0.470929 O\n0.015428 0.213560 0.036250 O\n0.213556 0.036255 0.015433 O\n0.036249 0.015430 0.213558 O\n0.515428 0.536250 0.713560 O\n0.536250 0.713558 0.515430 O\n0.713556 0.515433 0.536255 O\n0.984607 0.786392 0.963774 O\n0.786385 0.963773 0.984610 O\n0.963781 0.984613 0.786380 O\n0.484607 0.463774 0.286392 O\n0.463781 0.286380 0.484613 O\n0.286385 0.484610 0.463773 O\n0.989529 0.379868 0.856223 O\n0.379864 0.856227 0.989530 O\n0.856225 0.989528 0.379868 O\n0.489529 0.356223 0.879868 O\n0.356225 0.879868 0.489528 O\n0.879864 0.489530 0.356227 O\n0.010525 0.620122 0.143751 O\n0.620125 0.143749 0.010522 O\n0.143751 0.010527 0.620121 O\n0.510525 0.643751 0.120122 O\n0.643751 0.120121 0.510527 O\n0.120125 0.510522 0.643749 O\n0.832581 0.313338 0.017526 O\n0.313335 0.017528 0.832582 O\n0.017527 0.832579 0.313339 O\n0.332581 0.517526 0.813338 O\n0.517527 0.813339 0.332579 O\n0.813335 0.332582 0.517528 O\n0.167423 0.686653 0.982466 O\n0.686652 0.982465 0.167422 O\n0.982465 0.167428 0.686651 O\n0.667423 0.482466 0.186653 O\n0.482465 0.186651 0.667428 O\n0.186652 0.667422 0.482465 O\n",
"nsites": 142,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.9098652493883668,
"density_atomic": 0.056848691914215876,
"volume": 2497.8587056018214,
"volume_molar": 10.59327938290533,
"formula_full": "Al22 P24 O96",
"formula_reduced": "Al11(PO4)12",
"formula_anonymous": "A11B12C48",
"energy": -1110.13038104,
"energy_per_atom": -7.817819584788732,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1044.17838104,
"band_gap": 0.062,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.9773862,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.069000Z",
"spacegroup": 167
},
{
"id": "mp-1214889",
"created_at": "2022-09-04T14:47:32.779142Z",
"structure_string": "Al11 Re4\n1.0\n5.178275 0.000000 0.000000\n-0.878963 5.115871 0.000000\n-0.014341 -2.397612 8.677877\nAl Re\n11 4\ndirect\n0.811661 0.275700 0.631390 Al\n0.188339 0.724300 0.368610 Al\n0.145164 0.459548 0.872053 Al\n0.854836 0.540452 0.127947 Al\n0.000000 0.000000 0.000000 Al\n0.501596 0.096911 0.871047 Al\n0.498404 0.903089 0.128953 Al\n0.569710 0.322460 0.376881 Al\n0.430290 0.677540 0.623119 Al\n0.937107 0.817053 0.672533 Al\n0.062893 0.182947 0.327467 Al\n0.283861 0.153651 0.603387 Re\n0.716139 0.846349 0.396613 Re\n0.662786 0.611926 0.868074 Re\n0.337214 0.388074 0.131926 Re\n",
"nsites": 15,
"nelements": 2,
"elements": [
"Al",
"Re"
],
"chemical_system": "Al-Re",
"density": 7.523887188449388,
"density_atomic": 0.06524888180492709,
"volume": 229.88899709952295,
"volume_molar": 9.229492664723725,
"formula_full": "Al11 Re4",
"formula_reduced": "Al11Re4",
"formula_anonymous": "A4B11",
"energy": -96.10343189,
"energy_per_atom": -6.406895459333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -96.10343189,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0071621,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:09.310000Z",
"spacegroup": 2
}
]
}