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{
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"formula_full": "Mo8 P32 C40 S24 O40",
"formula_reduced": "MoP4C5S3O5",
"formula_anonymous": "AB3C4D5E5",
"energy": -1020.12312666,
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"updated_at": "2021-11-28T01:35:08.734000Z",
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{
"id": "mp-1197741",
"created_at": "2022-09-04T14:40:26.415111Z",
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},
{
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{
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"structure_string": "Mo8 P12 Pb8 Br4 O60\n1.0\n0.000000 6.607310 16.617849\n6.543985 0.000000 16.617849\n6.543985 6.607310 0.000000\nMo P Pb Br O\n8 12 8 4 60\ndirect\n0.844644 0.361538 0.147403 Mo\n0.389795 0.901167 0.106411 Mo\n0.143589 0.647373 0.860205 Mo\n0.102597 0.603584 0.405356 Mo\n0.888462 0.405356 0.603584 Mo\n0.646416 0.147403 0.361538 Mo\n0.602627 0.106411 0.901167 Mo\n0.348833 0.860205 0.647373 Mo\n0.873020 0.876847 0.632719 P\n0.878911 0.880732 0.128179 P\n0.921317 0.578683 0.578683 P\n0.424661 0.075339 0.075339 P\n0.373153 0.376980 0.632587 P\n0.112178 0.128179 0.880732 P\n0.121821 0.137822 0.371089 P\n0.174661 0.825339 0.825339 P\n0.671317 0.328683 0.328683 P\n0.369268 0.371089 0.137822 P\n0.617413 0.632719 0.876847 P\n0.617281 0.632587 0.376980 P\n0.179239 0.320761 0.320761 Pb\n0.929239 0.070761 0.070761 Pb\n0.675911 0.824089 0.824089 Pb\n0.945105 0.116408 0.557629 Pb\n0.692371 0.869141 0.304895 Pb\n0.133592 0.304895 0.869141 Pb\n0.380859 0.557629 0.116408 Pb\n0.425911 0.574089 0.574089 Pb\n0.126778 0.867903 0.371758 Br\n0.382097 0.123222 0.616439 Br\n0.878242 0.616439 0.123222 Br\n0.633561 0.371758 0.867903 Br\n0.087703 0.601539 0.912752 O\n0.962970 0.462579 0.548290 O\n0.560472 0.749404 0.944133 O\n0.255631 0.439898 0.560971 O\n0.441846 0.053306 0.242854 O\n0.236791 0.060333 0.942542 O\n0.261993 0.242854 0.053306 O\n0.221565 0.704480 0.798778 O\n0.480887 0.317599 0.209725 O\n0.196694 0.808154 0.988007 O\n0.026161 0.548290 0.462579 O\n0.446053 0.241135 0.075756 O\n0.995441 0.185248 0.007500 O\n0.692005 0.306959 0.494126 O\n0.755874 0.743090 0.557995 O\n0.506910 0.494126 0.306959 O\n0.689029 0.506500 0.994369 O\n0.861105 0.058151 0.637747 O\n0.337248 0.851994 0.162297 O\n0.544094 0.760118 0.261368 O\n0.307458 0.489666 0.013209 O\n0.174244 0.012943 0.803947 O\n0.810102 0.994369 0.506500 O\n0.434420 0.261368 0.760118 O\n0.743500 0.560971 0.439898 O\n0.787421 0.287030 0.223839 O\n0.545520 0.028435 0.974822 O\n0.501070 0.303537 0.513940 O\n0.932401 0.769113 0.258212 O\n0.451222 0.974822 0.028435 O\n0.946463 0.748930 0.568547 O\n0.608545 0.082821 0.396904 O\n0.007146 0.988007 0.808154 O\n0.988632 0.815580 0.705906 O\n0.991788 0.209725 0.317599 O\n0.189667 0.013209 0.489666 O\n0.681453 0.513940 0.303537 O\n0.745990 0.944134 0.749404 O\n0.398006 0.912752 0.601539 O\n0.167179 0.641455 0.338270 O\n0.489882 0.705906 0.815580 O\n0.612253 0.807003 0.388895 O\n0.648461 0.162297 0.851994 O\n0.853096 0.338270 0.641455 O\n0.275178 0.798778 0.704480 O\n0.305866 0.504010 0.689528 O\n0.701710 0.223839 0.287030 O\n0.943041 0.557995 0.743090 O\n0.064752 0.254559 0.438189 O\n0.911730 0.396904 0.082821 O\n0.500596 0.689528 0.504010 O\n0.736060 0.568547 0.748930 O\n0.191849 0.388895 0.807003 O\n0.237057 0.075756 0.241135 O\n0.008865 0.803947 0.012943 O\n0.811811 0.007500 0.185248 O\n0.760334 0.942542 0.060333 O\n0.242500 0.438189 0.254559 O\n0.040275 0.258212 0.769113 O\n0.442997 0.637747 0.058151 O\n",
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{
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"formula_anonymous": "ABC2D4E14",
"energy": -589.78926984,
"energy_per_atom": -6.702150793636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.31726984,
"band_gap": 2.5847,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0100602,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.725000Z",
"spacegroup": 14
}
]
}