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{
"id": "mp-1042629",
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{
"id": "mp-1042628",
"created_at": "2022-09-04T14:40:07.310897Z",
"structure_string": "Ta16 Zn8 Co8 O56\n1.0\n15.108808 0.000000 0.000000\n0.000000 6.628724 0.000000\n0.000000 2.981078 12.388231\nTa Zn Co O\n16 8 8 56\ndirect\n0.896215 0.170773 0.984235 Ta\n0.027698 0.561320 0.687919 Ta\n0.472302 0.561320 0.187919 Ta\n0.972302 0.438680 0.312081 Ta\n0.731106 0.488270 0.796300 Ta\n0.231106 0.511730 0.703700 Ta\n0.268894 0.511730 0.203700 Ta\n0.768894 0.488270 0.296300 Ta\n0.527698 0.438680 0.812081 Ta\n0.139411 0.123545 0.495982 Ta\n0.639411 0.876455 0.004018 Ta\n0.860589 0.876455 0.504018 Ta\n0.396215 0.829227 0.515765 Ta\n0.603785 0.170773 0.484235 Ta\n0.103785 0.829227 0.015765 Ta\n0.360589 0.123545 0.995982 Ta\n0.527940 0.982560 0.748494 Zn\n0.896762 0.703305 0.909927 Zn\n0.396762 0.296695 0.590073 Zn\n0.103238 0.296695 0.090073 Zn\n0.603238 0.703305 0.409927 Zn\n0.972060 0.982560 0.248494 Zn\n0.472060 0.017440 0.251506 Zn\n0.027940 0.017440 0.751506 Zn\n0.684617 0.370205 0.060440 Co\n0.184617 0.629795 0.439560 Co\n0.315383 0.629795 0.939560 Co\n0.815383 0.370205 0.560440 Co\n0.768229 0.029053 0.226939 Co\n0.268229 0.970947 0.273061 Co\n0.231771 0.970947 0.773061 Co\n0.731771 0.029053 0.726939 Co\n0.012075 0.253538 0.976155 O\n0.512075 0.746462 0.523845 O\n0.987925 0.746462 0.023845 O\n0.487925 0.253538 0.476155 O\n0.866062 0.996014 0.895687 O\n0.366062 0.003986 0.604313 O\n0.133938 0.003986 0.104313 O\n0.633938 0.996014 0.395687 O\n0.876651 0.054250 0.132213 O\n0.376651 0.945750 0.367787 O\n0.123349 0.945750 0.867787 O\n0.623349 0.054250 0.632213 O\n0.280699 0.335063 0.971622 O\n0.780699 0.664937 0.528378 O\n0.719301 0.664937 0.028378 O\n0.219301 0.335063 0.471622 O\n0.366882 0.006093 0.146719 O\n0.866882 0.993907 0.353281 O\n0.633118 0.993907 0.853281 O\n0.133118 0.006093 0.646719 O\n0.315634 0.930351 0.923760 O\n0.479802 0.698839 0.798279 O\n0.815634 0.069649 0.576240 O\n0.184366 0.930351 0.423760 O\n0.474922 0.270780 0.724288 O\n0.974922 0.729220 0.775712 O\n0.525078 0.729220 0.275712 O\n0.025078 0.270780 0.224288 O\n0.469453 0.251001 0.942419 O\n0.969453 0.748999 0.557581 O\n0.530547 0.748999 0.057581 O\n0.030547 0.251001 0.442419 O\n0.875243 0.521409 0.210910 O\n0.375243 0.478591 0.289090 O\n0.124757 0.478591 0.789090 O\n0.624757 0.521409 0.710910 O\n0.718597 0.311930 0.216730 O\n0.218597 0.688070 0.283270 O\n0.281403 0.688070 0.783270 O\n0.781403 0.311930 0.716730 O\n0.671715 0.421364 0.426237 O\n0.171715 0.578636 0.073763 O\n0.328285 0.578636 0.573763 O\n0.828285 0.421364 0.926237 O\n0.723263 0.748720 0.261748 O\n0.223263 0.251280 0.238252 O\n0.276737 0.251280 0.738252 O\n0.776737 0.748720 0.761748 O\n0.863939 0.416602 0.409646 O\n0.363939 0.583398 0.090354 O\n0.136061 0.583398 0.590354 O\n0.636061 0.416602 0.909646 O\n0.020198 0.698839 0.298279 O\n0.520198 0.301161 0.201721 O\n0.979802 0.301161 0.701721 O\n0.684366 0.069649 0.076240 O\n",
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"volume": 1240.7075754131931,
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"updated_at": "2021-11-28T01:34:48.586000Z",
"spacegroup": 14
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{
"id": "mp-1042627",
"created_at": "2022-09-04T14:39:15.001879Z",
"structure_string": "Mg8 Bi8 Mo8 O40\n1.0\n5.255381 0.000000 0.000000\n0.000000 10.489413 0.000000\n0.000000 0.000000 16.093842\nMg Bi Mo O\n8 8 8 40\ndirect\n0.527538 0.368442 0.556892 Mg\n0.027538 0.131558 0.556892 Mg\n0.027538 0.631558 0.943108 Mg\n0.972462 0.368442 0.056892 Mg\n0.472462 0.131558 0.056892 Mg\n0.972462 0.868442 0.443108 Mg\n0.472462 0.631558 0.443108 Mg\n0.527538 0.868442 0.943108 Mg\n0.978095 0.858625 0.777581 Bi\n0.021905 0.141375 0.222419 Bi\n0.521905 0.358625 0.222419 Bi\n0.021905 0.641375 0.277581 Bi\n0.478095 0.141375 0.722419 Bi\n0.478095 0.641375 0.777581 Bi\n0.521905 0.858625 0.277581 Bi\n0.978095 0.358625 0.722419 Bi\n0.991867 0.377655 0.416276 Mo\n0.508133 0.877655 0.583724 Mo\n0.008133 0.622345 0.583724 Mo\n0.491867 0.122345 0.416276 Mo\n0.008133 0.122345 0.916276 Mo\n0.991867 0.877655 0.083724 Mo\n0.508133 0.377655 0.916276 Mo\n0.491867 0.622345 0.083724 Mo\n0.914824 0.327737 0.304689 O\n0.280832 0.029251 0.952869 O\n0.219168 0.529251 0.047131 O\n0.293594 0.783391 0.853843 O\n0.206406 0.283391 0.146157 O\n0.914824 0.827737 0.195311 O\n0.206406 0.783391 0.353843 O\n0.585176 0.827737 0.695311 O\n0.280832 0.529251 0.547131 O\n0.085176 0.672263 0.695311 O\n0.585176 0.327737 0.804689 O\n0.750758 0.219396 0.470469 O\n0.780832 0.970749 0.547131 O\n0.706406 0.716609 0.353843 O\n0.202145 0.020665 0.121587 O\n0.780832 0.470749 0.952869 O\n0.085176 0.172263 0.804689 O\n0.793594 0.216609 0.646157 O\n0.250758 0.780604 0.029531 O\n0.219168 0.029251 0.452869 O\n0.249242 0.780604 0.529531 O\n0.797855 0.979335 0.878413 O\n0.706406 0.216609 0.146157 O\n0.702145 0.979335 0.378413 O\n0.249242 0.280604 0.970469 O\n0.250758 0.280604 0.470469 O\n0.719168 0.470749 0.452869 O\n0.719168 0.970749 0.047131 O\n0.702145 0.479335 0.121587 O\n0.749242 0.719396 0.529531 O\n0.749242 0.219396 0.970469 O\n0.750758 0.719396 0.029531 O\n0.797855 0.479335 0.621587 O\n0.793594 0.716609 0.853843 O\n0.293594 0.283391 0.646157 O\n0.202145 0.520665 0.378413 O\n0.297855 0.520665 0.878413 O\n0.414824 0.172263 0.304689 O\n0.297855 0.020665 0.621587 O\n0.414824 0.672263 0.195311 O\n",
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{
"id": "mp-1042624",
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"structure_string": "Mg8 V8 Bi8 O40\n1.0\n5.279366 0.000000 0.000000\n0.000000 10.710726 0.000000\n0.000000 0.000000 15.603870\nMg V Bi O\n8 8 8 40\ndirect\n0.493824 0.362689 0.546405 Mg\n0.993824 0.137311 0.546405 Mg\n0.993824 0.637311 0.953595 Mg\n0.006176 0.362689 0.046405 Mg\n0.506176 0.137311 0.046405 Mg\n0.006176 0.862689 0.453595 Mg\n0.506176 0.637311 0.453595 Mg\n0.493824 0.862689 0.953595 Mg\n0.985350 0.398856 0.408106 V\n0.514650 0.898856 0.591894 V\n0.014650 0.601144 0.591894 V\n0.485350 0.101144 0.408106 V\n0.014650 0.101144 0.908106 V\n0.985350 0.898856 0.091894 V\n0.514650 0.398856 0.908106 V\n0.485350 0.601144 0.091894 V\n0.977936 0.853593 0.774096 Bi\n0.022064 0.146407 0.225904 Bi\n0.522064 0.353593 0.225904 Bi\n0.022064 0.646407 0.274096 Bi\n0.477936 0.146407 0.725904 Bi\n0.477936 0.646407 0.774096 Bi\n0.522064 0.853593 0.274096 Bi\n0.977936 0.353593 0.725904 Bi\n0.926773 0.328107 0.307025 O\n0.303126 0.042225 0.943937 O\n0.196874 0.542225 0.056063 O\n0.294677 0.784165 0.851009 O\n0.205323 0.284165 0.148991 O\n0.926773 0.828107 0.192975 O\n0.205323 0.784165 0.351009 O\n0.573227 0.828107 0.692975 O\n0.303126 0.542225 0.556063 O\n0.073227 0.671893 0.692975 O\n0.573227 0.328107 0.807025 O\n0.637913 0.197816 0.479760 O\n0.803126 0.957775 0.556063 O\n0.705323 0.715835 0.351009 O\n0.188240 0.024977 0.117558 O\n0.803126 0.457775 0.943937 O\n0.073227 0.171893 0.807025 O\n0.794677 0.215835 0.648991 O\n0.137913 0.802184 0.020240 O\n0.196874 0.042225 0.443937 O\n0.362087 0.802184 0.520240 O\n0.811760 0.975023 0.882442 O\n0.705323 0.215835 0.148991 O\n0.688240 0.975023 0.382442 O\n0.362087 0.302184 0.979760 O\n0.137913 0.302184 0.479760 O\n0.696874 0.457775 0.443937 O\n0.696874 0.957775 0.056063 O\n0.688240 0.475023 0.117558 O\n0.862087 0.697816 0.520240 O\n0.862087 0.197816 0.979760 O\n0.637913 0.697816 0.020240 O\n0.811760 0.475023 0.617558 O\n0.794677 0.715835 0.851009 O\n0.294677 0.284165 0.648991 O\n0.188240 0.524977 0.382442 O\n0.311760 0.524977 0.882442 O\n0.426773 0.171893 0.307025 O\n0.311760 0.024977 0.617558 O\n0.426773 0.671893 0.192975 O\n",
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{
"id": "mp-1042623",
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"structure_string": "Ca8 Mn8 Bi8 O40\n1.0\n5.544520 0.000000 0.000000\n0.000000 11.347451 0.000000\n0.000000 0.000000 15.579226\nCa Mn Bi O\n8 8 8 40\ndirect\n0.502007 0.358771 0.448695 Ca\n0.002007 0.141229 0.448695 Ca\n0.002007 0.641229 0.051305 Ca\n0.997993 0.358771 0.948695 Ca\n0.497993 0.141229 0.948695 Ca\n0.997993 0.858771 0.551305 Ca\n0.497993 0.641229 0.551305 Ca\n0.502007 0.858771 0.051305 Ca\n0.982385 0.404567 0.598500 Mn\n0.517615 0.904567 0.401500 Mn\n0.017615 0.595433 0.401500 Mn\n0.482385 0.095433 0.598500 Mn\n0.017615 0.095433 0.098500 Mn\n0.982385 0.904567 0.901500 Mn\n0.517615 0.404567 0.098500 Mn\n0.482385 0.595433 0.901500 Mn\n0.952026 0.846744 0.232564 Bi\n0.047974 0.153256 0.767436 Bi\n0.547974 0.346744 0.767436 Bi\n0.047974 0.653256 0.732564 Bi\n0.452026 0.153256 0.267436 Bi\n0.452026 0.653256 0.232564 Bi\n0.547974 0.846744 0.732564 Bi\n0.952026 0.346744 0.267436 Bi\n0.937478 0.330593 0.696187 O\n0.294830 0.046456 0.067293 O\n0.205170 0.546456 0.932707 O\n0.238604 0.765853 0.151873 O\n0.261396 0.265853 0.848127 O\n0.937478 0.830593 0.803813 O\n0.261396 0.765853 0.651873 O\n0.562522 0.830593 0.303813 O\n0.294830 0.546456 0.432707 O\n0.062522 0.669407 0.303813 O\n0.562522 0.330593 0.196186 O\n0.623779 0.181877 0.525706 O\n0.794830 0.953544 0.432707 O\n0.761396 0.734147 0.651873 O\n0.168094 0.023202 0.873882 O\n0.794830 0.453544 0.067293 O\n0.062522 0.169407 0.196186 O\n0.738604 0.234147 0.348127 O\n0.123779 0.818123 0.974294 O\n0.205170 0.046456 0.567293 O\n0.376221 0.818123 0.474294 O\n0.831906 0.976798 0.126118 O\n0.761396 0.234147 0.848127 O\n0.668094 0.976798 0.626118 O\n0.376221 0.318123 0.025706 O\n0.123779 0.318123 0.525706 O\n0.705170 0.453544 0.567293 O\n0.705170 0.953544 0.932707 O\n0.668094 0.476798 0.873882 O\n0.876221 0.681877 0.474294 O\n0.876221 0.181877 0.025706 O\n0.623779 0.681877 0.974294 O\n0.831906 0.476798 0.373882 O\n0.738604 0.734147 0.151873 O\n0.238604 0.265853 0.348127 O\n0.168094 0.523202 0.626118 O\n0.331906 0.523202 0.126118 O\n0.437478 0.169407 0.696187 O\n0.331906 0.023202 0.373882 O\n0.437478 0.669407 0.803813 O\n",
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"id": "mp-1042609",
"created_at": "2022-09-04T14:47:31.288602Z",
"structure_string": "Co8 Sb16 O56\n1.0\n14.926142 0.000000 0.000000\n0.000000 7.719410 0.000000\n0.000000 3.812806 9.919516\nCo Sb O\n8 16 56\ndirect\n0.655539 0.351726 0.074608 Co\n0.155539 0.648274 0.425392 Co\n0.344461 0.648274 0.925392 Co\n0.844461 0.351726 0.574608 Co\n0.778835 0.004910 0.269571 Co\n0.278835 0.995090 0.230429 Co\n0.221165 0.995090 0.730429 Co\n0.721165 0.004910 0.769571 Co\n0.837135 0.184549 0.947717 Sb\n0.000193 0.505197 0.748907 Sb\n0.499807 0.505197 0.248907 Sb\n0.999807 0.494803 0.251093 Sb\n0.709972 0.514722 0.752753 Sb\n0.209972 0.485278 0.747247 Sb\n0.290028 0.485278 0.247247 Sb\n0.790028 0.514722 0.252753 Sb\n0.500193 0.494803 0.751093 Sb\n0.163505 0.149555 0.424516 Sb\n0.663505 0.850445 0.075484 Sb\n0.836495 0.850445 0.575484 Sb\n0.337135 0.815451 0.552283 Sb\n0.662865 0.184549 0.447717 Sb\n0.162865 0.815451 0.052283 Sb\n0.336495 0.149555 0.924516 Sb\n0.957386 0.257175 0.897359 O\n0.457386 0.742825 0.602641 O\n0.042614 0.742825 0.102641 O\n0.542614 0.257175 0.397359 O\n0.786709 0.947970 0.942506 O\n0.286709 0.052030 0.557494 O\n0.213291 0.052030 0.057494 O\n0.713291 0.947970 0.442506 O\n0.863114 0.089162 0.139796 O\n0.363114 0.910838 0.360204 O\n0.136886 0.910838 0.860204 O\n0.636886 0.089162 0.639796 O\n0.298084 0.405918 0.905124 O\n0.798084 0.594082 0.594876 O\n0.701916 0.594082 0.094876 O\n0.201916 0.405918 0.405124 O\n0.372224 0.055622 0.118505 O\n0.872224 0.944378 0.381495 O\n0.627776 0.944378 0.881495 O\n0.127776 0.055622 0.618505 O\n0.320736 0.923078 0.880428 O\n0.450465 0.635439 0.858532 O\n0.820736 0.076922 0.619572 O\n0.179264 0.923078 0.380428 O\n0.423454 0.358275 0.673218 O\n0.923454 0.641725 0.826782 O\n0.576546 0.641725 0.326782 O\n0.076546 0.358275 0.173218 O\n0.463281 0.223263 0.889695 O\n0.963281 0.776737 0.610305 O\n0.536719 0.776737 0.110305 O\n0.036719 0.223263 0.389695 O\n0.892091 0.545048 0.129970 O\n0.392091 0.454952 0.370030 O\n0.107909 0.454952 0.870030 O\n0.607909 0.545048 0.629970 O\n0.733469 0.268180 0.256743 O\n0.233469 0.731820 0.243257 O\n0.266531 0.731820 0.743257 O\n0.766531 0.268180 0.756743 O\n0.731704 0.404193 0.443811 O\n0.231704 0.595807 0.056189 O\n0.268296 0.595807 0.556189 O\n0.768296 0.404193 0.943811 O\n0.752964 0.770545 0.238940 O\n0.252964 0.229455 0.261060 O\n0.247036 0.229455 0.761060 O\n0.747036 0.770545 0.738940 O\n0.892963 0.452242 0.381194 O\n0.392963 0.547758 0.118806 O\n0.107037 0.547758 0.618806 O\n0.607037 0.452242 0.881194 O\n0.049535 0.635439 0.358532 O\n0.549535 0.364561 0.141468 O\n0.950465 0.364561 0.641468 O\n0.679264 0.076922 0.119572 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Co",
"Sb",
"O"
],
"chemical_system": "Co-O-Sb",
"density": 4.817126108011977,
"density_atomic": 0.0699951305012674,
"volume": 1142.9366504081513,
"volume_molar": 8.603656735650999,
"formula_full": "Co8 Sb16 O56",
"formula_reduced": "CoSb2O7",
"formula_anonymous": "AB2C7",
"energy": -510.1196859,
"energy_per_atom": -6.376496073749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -458.5436859,
"band_gap": 0.7201,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0144629,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:10.359000Z",
"spacegroup": 14
}
]
}