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{
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"formula_full": "P4 Pb2 Xe6 F36",
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},
{
"id": "mp-1190907",
"created_at": "2022-09-04T14:41:31.308986Z",
"structure_string": "Rb12 Hg2 Se8\n1.0\n5.447958 -9.436140 0.000000\n5.447958 9.436140 0.000000\n0.000000 0.000000 8.382400\nRb Hg Se\n12 2 8\ndirect\n0.148775 0.297550 0.205196 Rb\n0.148775 0.851225 0.205196 Rb\n0.702450 0.851225 0.205196 Rb\n0.851225 0.702450 0.705196 Rb\n0.851225 0.148775 0.705196 Rb\n0.297550 0.148775 0.705196 Rb\n0.527404 0.054808 0.378363 Rb\n0.527404 0.472596 0.378363 Rb\n0.945192 0.472596 0.378363 Rb\n0.472596 0.945192 0.878363 Rb\n0.472596 0.527404 0.878363 Rb\n0.054808 0.527404 0.878363 Rb\n0.333333 0.666667 0.500324 Hg\n0.666667 0.333333 0.000324 Hg\n0.333333 0.666667 0.165592 Se\n0.666667 0.333333 0.665592 Se\n0.807149 0.614298 0.101108 Se\n0.807149 0.192851 0.101108 Se\n0.385702 0.192851 0.101108 Se\n0.192851 0.385702 0.601108 Se\n0.192851 0.807149 0.601108 Se\n0.614298 0.807149 0.601108 Se\n",
"nsites": 22,
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"elements": [
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"formula_full": "Rb12 Hg2 Se8",
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{
"id": "mp-629511",
"created_at": "2022-09-04T14:46:56.531666Z",
"structure_string": "Ce8 Sb4 S20 Br4\n1.0\n5.486911 0.000000 0.000000\n0.000000 8.859215 0.000000\n0.000000 0.000000 17.730008\nCe Sb S Br\n8 4 20 4\ndirect\n0.250000 0.776879 0.029706 Ce\n0.750000 0.723121 0.529706 Ce\n0.750000 0.223121 0.970294 Ce\n0.250000 0.844952 0.299707 Ce\n0.750000 0.655048 0.799707 Ce\n0.250000 0.344952 0.200293 Ce\n0.250000 0.276879 0.470294 Ce\n0.750000 0.155048 0.700293 Ce\n0.750000 0.513506 0.328802 Sb\n0.750000 0.013506 0.171198 Sb\n0.250000 0.986494 0.828802 Sb\n0.250000 0.486494 0.671198 Sb\n0.440735 0.655373 0.173258 S\n0.940735 0.344627 0.826742 S\n0.940735 0.844627 0.673258 S\n0.750000 0.979757 0.844829 S\n0.750000 0.479757 0.655171 S\n0.250000 0.020243 0.155171 S\n0.750000 0.925239 0.041094 S\n0.440735 0.155373 0.326742 S\n0.250000 0.074761 0.958906 S\n0.250000 0.520243 0.344829 S\n0.750000 0.787170 0.357582 S\n0.750000 0.425239 0.458906 S\n0.059265 0.155373 0.326742 S\n0.250000 0.712830 0.857582 S\n0.750000 0.287170 0.142418 S\n0.250000 0.212830 0.642418 S\n0.059265 0.655373 0.173258 S\n0.559265 0.844627 0.673258 S\n0.250000 0.574761 0.541094 S\n0.559265 0.344627 0.826742 S\n0.250000 0.403659 0.027943 Br\n0.250000 0.903659 0.472057 Br\n0.750000 0.596341 0.972057 Br\n0.750000 0.096341 0.527943 Br\n",
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"elements": [
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],
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"density": 4.949501980774168,
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"volume": 861.8507995619505,
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"formula_full": "Ce8 Sb4 S20 Br4",
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"spacegroup": 62
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{
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"created_at": "2022-09-04T14:46:23.656892Z",
"structure_string": "Bi16 C8 O40\n1.0\n5.535521 0.000000 0.000000\n0.000000 5.555406 0.000000\n0.000000 0.000000 28.026017\nBi C O\n16 8 40\ndirect\n0.984015 0.489432 0.454356 Bi\n0.496135 0.538935 0.204796 Bi\n0.973041 0.497460 0.954820 Bi\n0.498056 0.982267 0.795159 Bi\n0.998056 0.017733 0.204841 Bi\n0.496135 0.038935 0.295204 Bi\n0.484015 0.510568 0.545644 Bi\n0.484015 0.010568 0.954356 Bi\n0.973041 0.997460 0.545180 Bi\n0.984015 0.989432 0.045644 Bi\n0.473041 0.002540 0.454820 Bi\n0.996135 0.961065 0.704796 Bi\n0.996135 0.461065 0.795204 Bi\n0.473041 0.502540 0.045180 Bi\n0.498056 0.482267 0.704841 Bi\n0.998056 0.517733 0.295159 Bi\n0.490350 0.992025 0.625252 C\n0.980497 0.009638 0.874150 C\n0.480497 0.990362 0.125850 C\n0.480497 0.490362 0.374150 C\n0.990350 0.007975 0.374748 C\n0.490350 0.492025 0.874748 C\n0.980497 0.509638 0.625850 C\n0.990350 0.507975 0.125252 C\n0.549637 0.941839 0.581116 O\n0.823669 0.352703 0.133661 O\n0.325341 0.638380 0.391864 O\n0.323669 0.647297 0.866339 O\n0.823669 0.852703 0.366339 O\n0.757265 0.268432 0.250057 O\n0.549637 0.441839 0.918884 O\n0.739941 0.740932 0.500073 O\n0.612993 0.353409 0.401063 O\n0.249501 0.277233 0.248442 O\n0.323669 0.147297 0.633661 O\n0.049637 0.058161 0.418884 O\n0.249501 0.777233 0.251558 O\n0.825341 0.361620 0.608136 O\n0.003462 0.025028 0.827676 O\n0.239941 0.259068 0.499927 O\n0.257265 0.731568 0.749943 O\n0.749501 0.222767 0.748442 O\n0.112993 0.646591 0.598937 O\n0.239941 0.759068 0.000073 O\n0.612993 0.853409 0.098937 O\n0.757265 0.768432 0.249943 O\n0.737147 0.247050 0.499982 O\n0.825341 0.861620 0.891864 O\n0.112993 0.146591 0.901063 O\n0.003462 0.525028 0.672324 O\n0.503462 0.974972 0.172324 O\n0.049637 0.558161 0.081116 O\n0.237147 0.252950 0.999982 O\n0.237147 0.752950 0.500018 O\n0.257265 0.231568 0.750057 O\n0.503462 0.474972 0.327676 O\n0.749501 0.722767 0.751558 O\n0.598951 0.882141 0.660426 O\n0.737147 0.747050 0.000018 O\n0.598951 0.382141 0.839574 O\n0.098951 0.117859 0.339574 O\n0.098951 0.617859 0.160426 O\n0.739941 0.240932 0.999927 O\n0.325341 0.138380 0.108136 O\n",
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"volume": 861.8579406588494,
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"formula_full": "Bi16 C8 O40",
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{
"id": "mp-1197211",
"created_at": "2022-09-04T14:45:28.916451Z",
"structure_string": "Sb18 O48\n1.0\n8.985676 0.000000 0.000000\n0.000000 9.564820 0.000000\n0.000000 9.495622 10.028193\nSb O\n18 48\ndirect\n0.307262 0.500000 0.250000 Sb\n0.692738 0.500000 0.750000 Sb\n0.992320 0.753911 0.746419 Sb\n0.007680 0.246089 0.253581 Sb\n0.992320 0.246089 0.753581 Sb\n0.007680 0.753911 0.246419 Sb\n0.352768 0.742782 0.749524 Sb\n0.647232 0.257218 0.250476 Sb\n0.352768 0.257218 0.750476 Sb\n0.647232 0.742782 0.249524 Sb\n0.848271 0.745868 0.001265 Sb\n0.151729 0.254132 0.998735 Sb\n0.848271 0.254132 0.498735 Sb\n0.151729 0.745868 0.501265 Sb\n0.494561 0.768076 0.981642 Sb\n0.505439 0.231924 0.018358 Sb\n0.494561 0.231924 0.518358 Sb\n0.505439 0.768076 0.481642 Sb\n0.163262 0.441311 0.174014 O\n0.836738 0.558689 0.825986 O\n0.163262 0.558689 0.325986 O\n0.836738 0.441311 0.674014 O\n0.489416 0.466357 0.164763 O\n0.510584 0.533643 0.835237 O\n0.489416 0.533643 0.335237 O\n0.510584 0.466357 0.664763 O\n0.339227 0.234518 0.417536 O\n0.660773 0.765482 0.582464 O\n0.339227 0.765482 0.082464 O\n0.660773 0.234518 0.917536 O\n0.174517 0.915687 0.676676 O\n0.825483 0.084313 0.323324 O\n0.174517 0.084313 0.823324 O\n0.825483 0.915687 0.176676 O\n0.000077 0.769483 0.592630 O\n0.999923 0.230517 0.407370 O\n0.000077 0.230517 0.907370 O\n0.999923 0.769483 0.092630 O\n0.993547 0.713643 0.909270 O\n0.006453 0.286357 0.090730 O\n0.993547 0.286357 0.590730 O\n0.006453 0.713643 0.409270 O\n0.350652 0.707825 0.907519 O\n0.649348 0.292175 0.092481 O\n0.350652 0.292175 0.592481 O\n0.649348 0.707825 0.407519 O\n0.333176 0.767559 0.589812 O\n0.666824 0.232441 0.410188 O\n0.333176 0.232441 0.910188 O\n0.666824 0.767559 0.089812 O\n0.674152 0.727870 0.923488 O\n0.325848 0.272130 0.076512 O\n0.674152 0.272130 0.576512 O\n0.325848 0.727870 0.423488 O\n0.834516 0.452151 0.162508 O\n0.165484 0.547849 0.837492 O\n0.834516 0.547849 0.337492 O\n0.165484 0.452151 0.662508 O\n0.851624 0.029927 0.849446 O\n0.148376 0.970073 0.150554 O\n0.851624 0.970073 0.650554 O\n0.148376 0.029927 0.349446 O\n0.499301 0.049846 0.840857 O\n0.500699 0.950154 0.159143 O\n0.499301 0.950154 0.659143 O\n0.500699 0.049846 0.340857 O\n",
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{
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"structure_string": "Mn4 Fe4 Co4 P12 O48\n1.0\n5.974613 0.000000 0.000000\n0.000000 9.871034 0.000000\n0.000000 0.012724 14.614982\nMn Fe Co P O\n4 4 4 12 48\ndirect\n0.500000 0.783294 0.812794 Mn\n0.500000 0.779260 0.148053 Mn\n0.000000 0.717289 0.313936 Mn\n0.500000 0.282573 0.020051 Mn\n0.500000 0.776838 0.487818 Fe\n0.000000 0.725508 0.654956 Fe\n0.000000 0.722887 0.987177 Fe\n0.500000 0.274460 0.344834 Fe\n0.500000 0.267197 0.674388 Co\n0.000000 0.227239 0.510860 Co\n0.000000 0.224734 0.178653 Co\n0.000000 0.222527 0.847306 Co\n0.000000 0.902221 0.139556 P\n0.000000 0.905622 0.805289 P\n0.000000 0.903258 0.472365 P\n0.500000 0.600029 0.973485 P\n0.500000 0.596849 0.640534 P\n0.500000 0.598345 0.305648 P\n0.000000 0.402096 0.028020 P\n0.000000 0.397658 0.696860 P\n0.000000 0.402550 0.359807 P\n0.500000 0.098017 0.528917 P\n0.500000 0.097527 0.192710 P\n0.500000 0.099664 0.858979 P\n0.500000 0.945563 0.215120 O\n0.500000 0.947208 0.882796 O\n0.500000 0.947363 0.553239 O\n0.000000 0.882670 0.243344 O\n0.000000 0.881708 0.576146 O\n0.000000 0.882743 0.908331 O\n0.204478 0.832220 0.425771 O\n0.795522 0.832220 0.425771 O\n0.198413 0.828263 0.089502 O\n0.801587 0.828263 0.089502 O\n0.198135 0.827568 0.756020 O\n0.801865 0.827568 0.756020 O\n0.700548 0.670963 0.592057 O\n0.299452 0.670963 0.592057 O\n0.704273 0.671116 0.927019 O\n0.295727 0.671116 0.927019 O\n0.701218 0.671964 0.257423 O\n0.298782 0.671964 0.257423 O\n0.500000 0.618972 0.409348 O\n0.500000 0.616506 0.078670 O\n0.500000 0.618287 0.744920 O\n0.000000 0.552184 0.053502 O\n0.000000 0.550454 0.715155 O\n0.000000 0.554154 0.385101 O\n0.500000 0.447062 0.952240 O\n0.500000 0.443834 0.621232 O\n0.500000 0.446970 0.282268 O\n0.000000 0.382951 0.255149 O\n0.000000 0.383121 0.924506 O\n0.000000 0.374783 0.591487 O\n0.199057 0.326576 0.078158 O\n0.800943 0.326576 0.078158 O\n0.202754 0.329334 0.407641 O\n0.797246 0.329334 0.407641 O\n0.201271 0.326592 0.745507 O\n0.798729 0.326592 0.745507 O\n0.700967 0.170148 0.241831 O\n0.299033 0.170148 0.241831 O\n0.700867 0.172784 0.577539 O\n0.299133 0.172784 0.577539 O\n0.705749 0.170522 0.905410 O\n0.294251 0.170522 0.905410 O\n0.500000 0.118285 0.754250 O\n0.500000 0.118558 0.425224 O\n0.500000 0.115836 0.087886 O\n0.000000 0.057974 0.451881 O\n0.000000 0.055000 0.118429 O\n0.000000 0.054614 0.777928 O\n",
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{
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"volume": 862.09863936357,
"volume_molar": 8.652798925419825,
"formula_full": "U4 H8 S8 O40",
"formula_reduced": "UH2(SO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -433.53103305,
"energy_per_atom": -7.2255172175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -406.05103305,
"band_gap": 2.2467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1819854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.964000Z",
"spacegroup": 14
}
]
}