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{
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{
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{
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"structure_string": "Al12 O18\n1.0\n3.089485 0.000000 0.000000\n0.000000 7.375550 0.015676\n0.000000 0.040858 15.215919\nAl O\n12 18\ndirect\n0.000000 0.003758 0.993334 Al\n0.000000 0.998198 0.502962 Al\n0.500000 0.236604 0.091457 Al\n0.500000 0.149438 0.639080 Al\n0.500000 0.174408 0.330137 Al\n0.500000 0.205180 0.824715 Al\n0.500000 0.813277 0.178726 Al\n0.500000 0.766697 0.673408 Al\n0.500000 0.823868 0.864009 Al\n0.500000 0.791399 0.370012 Al\n0.000000 0.488283 0.241778 Al\n0.000000 0.485696 0.751152 Al\n0.000000 0.241587 0.037069 O\n0.000000 0.697568 0.163140 O\n0.000000 0.187752 0.586283 O\n0.500000 0.955906 0.275202 O\n0.500000 0.985645 0.753519 O\n0.500000 0.079205 0.437936 O\n0.500000 0.057409 0.920928 O\n0.500000 0.369759 0.183548 O\n0.500000 0.975352 0.082791 O\n0.500000 0.338794 0.714695 O\n0.500000 0.603828 0.296415 O\n0.500000 0.636612 0.789744 O\n0.500000 0.917502 0.581187 O\n0.000000 0.288567 0.318486 O\n0.000000 0.792260 0.428779 O\n0.000000 0.319018 0.843775 O\n0.000000 0.649466 0.658381 O\n0.000000 0.793665 0.924251 O\n",
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{
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"structure_string": "Na24 La8 V16 O64\n1.0\n5.711836 0.000000 0.000000\n0.000000 14.311064 0.000000\n0.000000 0.000000 20.000664\nNa La V O\n24 8 16 64\ndirect\n0.973916 0.784271 0.919983 Na\n0.455572 0.532336 0.814880 Na\n0.547997 0.703281 0.662083 Na\n0.026084 0.284271 0.919983 Na\n0.544428 0.032336 0.814880 Na\n0.547997 0.796719 0.162083 Na\n0.983057 0.364474 0.250866 Na\n0.510371 0.614605 0.479852 Na\n0.035439 0.953180 0.070284 Na\n0.964561 0.046820 0.570284 Na\n0.452003 0.296719 0.162083 Na\n0.510371 0.885395 0.979852 Na\n0.452003 0.203281 0.662083 Na\n0.489629 0.114605 0.479852 Na\n0.035439 0.546820 0.570284 Na\n0.455572 0.967664 0.314880 Na\n0.964561 0.453180 0.070284 Na\n0.544428 0.467664 0.314880 Na\n0.016943 0.635526 0.750866 Na\n0.026084 0.215729 0.419983 Na\n0.016943 0.864474 0.250866 Na\n0.973916 0.715729 0.419983 Na\n0.489629 0.385395 0.979852 Na\n0.983057 0.135526 0.750866 Na\n0.925205 0.388314 0.730879 La\n0.074795 0.611686 0.230879 La\n0.563612 0.138248 0.998352 La\n0.436388 0.638248 0.998352 La\n0.563612 0.361752 0.498352 La\n0.074795 0.888314 0.730879 La\n0.436388 0.861752 0.498352 La\n0.925205 0.111686 0.230879 La\n0.474462 0.022564 0.150567 V\n0.015368 0.227244 0.079269 V\n0.962909 0.526041 0.906479 V\n0.037091 0.026041 0.906479 V\n0.015368 0.272756 0.579269 V\n0.525538 0.522564 0.150567 V\n0.545777 0.724884 0.323096 V\n0.984632 0.772756 0.579269 V\n0.525538 0.977436 0.650567 V\n0.984632 0.727244 0.079269 V\n0.962909 0.973959 0.406479 V\n0.037091 0.473959 0.406479 V\n0.454223 0.275116 0.823096 V\n0.454223 0.224884 0.323096 V\n0.545777 0.775116 0.823096 V\n0.474462 0.477436 0.650567 V\n0.303525 0.037039 0.692202 O\n0.531588 0.752694 0.909001 O\n0.796295 0.003795 0.686637 O\n0.544755 0.360919 0.658823 O\n0.600334 0.120224 0.306960 O\n0.468412 0.252694 0.909001 O\n0.984123 0.002318 0.821942 O\n0.105922 0.630883 0.924323 O\n0.544755 0.139081 0.158823 O\n0.909488 0.941051 0.955801 O\n0.468412 0.247306 0.409001 O\n0.015877 0.502318 0.821942 O\n0.154721 0.284539 0.802203 O\n0.465587 0.994871 0.065267 O\n0.289297 0.252945 0.044843 O\n0.339835 0.035843 0.923203 O\n0.090512 0.441051 0.955801 O\n0.303525 0.462961 0.192202 O\n0.015877 0.997682 0.321942 O\n0.289297 0.247055 0.544843 O\n0.944040 0.389376 0.573146 O\n0.845279 0.784539 0.802203 O\n0.796295 0.496205 0.186637 O\n0.982616 0.757448 0.163922 O\n0.660165 0.535843 0.923203 O\n0.798047 0.214021 0.534786 O\n0.090512 0.058949 0.455801 O\n0.534413 0.494871 0.065267 O\n0.710703 0.752945 0.044843 O\n0.455245 0.639081 0.158823 O\n0.600334 0.379776 0.806960 O\n0.201953 0.785979 0.034786 O\n0.055960 0.610624 0.073146 O\n0.055960 0.889376 0.573146 O\n0.339835 0.464157 0.423203 O\n0.534413 0.005129 0.565267 O\n0.894078 0.369117 0.424323 O\n0.982616 0.742552 0.663922 O\n0.203705 0.503795 0.686637 O\n0.660165 0.964157 0.423203 O\n0.586598 0.310995 0.276152 O\n0.696475 0.962961 0.192202 O\n0.399666 0.879776 0.806960 O\n0.465587 0.505129 0.565267 O\n0.798047 0.285979 0.034786 O\n0.531588 0.747306 0.409001 O\n0.894078 0.130883 0.924323 O\n0.455245 0.860919 0.658823 O\n0.203705 0.996205 0.186637 O\n0.909488 0.558949 0.455801 O\n0.017384 0.242552 0.663922 O\n0.413402 0.810995 0.276152 O\n0.586598 0.189005 0.776152 O\n0.696475 0.537039 0.692202 O\n0.413402 0.689005 0.776152 O\n0.201953 0.714021 0.534786 O\n0.944040 0.110624 0.073146 O\n0.984123 0.497682 0.321942 O\n0.154721 0.215461 0.302203 O\n0.399666 0.620224 0.306960 O\n0.017384 0.257448 0.163922 O\n0.710703 0.747055 0.544843 O\n0.105922 0.869117 0.424323 O\n0.845279 0.715461 0.302203 O\n",
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{
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{
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"updated_at": "2021-11-28T01:34:25.630000Z",
"spacegroup": 114
},
{
"id": "mp-1113118",
"created_at": "2022-09-04T14:39:16.858344Z",
"structure_string": "Cs3 Al1 F6\n1.0\n6.656826 -0.000000 -0.000000\n3.328413 5.764980 -0.000000\n3.328413 1.921660 5.435275\nCs Al F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 Al\n0.196332 0.803668 0.196332 F\n0.803668 0.803668 0.196332 F\n0.803668 0.196332 0.803668 F\n0.803668 0.196332 0.196332 F\n0.196332 0.803668 0.803668 F\n0.196332 0.196332 0.803668 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Cs",
"Al",
"F"
],
"chemical_system": "Al-Cs-F",
"density": 4.296408615877147,
"density_atomic": 0.0479417041448134,
"volume": 208.58666120407102,
"volume_molar": 12.561382344293467,
"formula_full": "Cs3 Al1 F6",
"formula_reduced": "Cs3AlF6",
"formula_anonymous": "AB3C6",
"energy": -51.75608251,
"energy_per_atom": -5.175608251,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.98408251,
"band_gap": 6.2623,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0006391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.284000Z",
"spacegroup": 225
}
]
}