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{
"id": "mp-581488",
"created_at": "2022-09-04T14:46:21.500027Z",
"structure_string": "Sb2 Te14 S2 Xe2 Cl2 O18 F72\n1.0\n10.051537 0.000000 0.000000\n0.409690 10.281752 0.000000\n2.266870 0.087860 18.960315\nSb Te S Xe Cl O F\n2 14 2 2 2 18 72\ndirect\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.091731 0.111085 0.801333 Te\n0.908269 0.888915 0.198667 Te\n0.543294 0.323761 0.833294 Te\n0.814070 0.335496 0.028722 Te\n0.708702 0.306996 0.550015 Te\n0.205601 0.205886 0.517439 Te\n0.456706 0.676239 0.166706 Te\n0.024452 0.600976 0.680267 Te\n0.653854 0.785493 0.920286 Te\n0.346146 0.214507 0.079714 Te\n0.975548 0.399024 0.319733 Te\n0.291298 0.693004 0.449985 Te\n0.185930 0.664504 0.971278 Te\n0.794399 0.794114 0.482561 Te\n0.499049 0.116983 0.297917 S\n0.500951 0.883017 0.702083 S\n0.176910 0.971228 0.288769 Xe\n0.823090 0.028772 0.711231 Xe\n0.542770 0.299938 0.307648 Cl\n0.457230 0.700062 0.692352 Cl\n0.624349 0.648084 0.986082 O\n0.932762 0.666435 0.458764 O\n0.944623 0.563911 0.598094 O\n0.635721 0.403729 0.050556 O\n0.364279 0.596271 0.949444 O\n0.416171 0.569457 0.093552 O\n0.375651 0.351916 0.013918 O\n0.443344 0.938112 0.766796 O\n0.816061 0.431264 0.499683 O\n0.556656 0.061888 0.233204 O\n0.028608 0.846756 0.271225 O\n0.356178 0.108903 0.322302 O\n0.183939 0.568736 0.500317 O\n0.971392 0.153244 0.728775 O\n0.583829 0.430543 0.906448 O\n0.067238 0.333565 0.541236 O\n0.643822 0.891097 0.677698 O\n0.055377 0.436089 0.401906 O\n0.946764 0.458173 0.727971 F\n0.183617 0.501896 0.655114 F\n0.577522 0.705776 0.846897 F\n0.578089 0.457336 0.766652 F\n0.421911 0.542664 0.233348 F\n0.264370 0.122158 0.013966 F\n0.694083 0.691734 0.549748 F\n0.725333 0.269139 0.817136 F\n0.788498 0.320150 0.633925 F\n0.225000 0.185167 0.738617 F\n0.578365 0.434233 0.582824 F\n0.422478 0.294224 0.153103 F\n0.092906 0.644798 0.763444 F\n0.171050 0.832791 0.477745 F\n0.305917 0.308266 0.450252 F\n0.661550 0.926480 0.501706 F\n0.598513 0.182604 0.597277 F\n0.696260 0.736741 0.412286 F\n0.507492 0.177890 0.890827 F\n0.870501 0.704618 0.711021 F\n0.053236 0.541827 0.272029 F\n0.421635 0.565767 0.417176 F\n0.105753 0.749613 0.639223 F\n0.881568 0.864242 0.554813 F\n0.401487 0.817396 0.402723 F\n0.572229 0.055089 0.359227 F\n0.894247 0.250387 0.360777 F\n0.877391 0.458832 0.086724 F\n0.735630 0.877842 0.986034 F\n0.954459 0.036022 0.861264 F\n0.828950 0.167209 0.522255 F\n0.885120 0.907678 0.417669 F\n0.237186 0.794207 0.030008 F\n0.122609 0.541168 0.913276 F\n0.134756 0.947287 0.760202 F\n0.510604 0.127775 0.051162 F\n0.212390 0.077851 0.866156 F\n0.518931 0.217643 0.756198 F\n0.619716 0.283248 0.470609 F\n0.045541 0.963978 0.138736 F\n0.762814 0.205793 0.969992 F\n0.211502 0.679850 0.366075 F\n0.489396 0.872225 0.948838 F\n0.129499 0.295382 0.288979 F\n0.816383 0.498104 0.344886 F\n0.820948 0.712895 0.883070 F\n0.907094 0.355202 0.236556 F\n0.215408 0.776265 0.893312 F\n0.787610 0.922149 0.133844 F\n0.303740 0.263259 0.587714 F\n0.784592 0.223735 0.106688 F\n0.640297 0.630345 0.159296 F\n0.179052 0.287105 0.116930 F\n0.953119 0.725846 0.159215 F\n0.854298 0.443608 0.950163 F\n0.380284 0.716752 0.529391 F\n0.689786 0.924977 0.856645 F\n0.310214 0.075023 0.143355 F\n0.114880 0.092322 0.582331 F\n0.865244 0.052713 0.239798 F\n0.427771 0.944911 0.640773 F\n0.274667 0.730861 0.182864 F\n0.046881 0.274154 0.840785 F\n0.118432 0.135758 0.445187 F\n0.481069 0.782357 0.243802 F\n0.988731 0.262951 0.011922 F\n0.492508 0.822110 0.109173 F\n0.011269 0.737049 0.988078 F\n0.359703 0.369655 0.840704 F\n0.775000 0.814833 0.261383 F\n0.338450 0.073520 0.498294 F\n0.145702 0.556392 0.049837 F\n",
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"elements": [
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"Te",
"S",
"Xe",
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"F"
],
"chemical_system": "Cl-F-O-S-Sb-Te-Xe",
"density": 3.460410330678206,
"density_atomic": 0.057157453861435066,
"volume": 1959.4994604118986,
"volume_molar": 10.536054972986161,
"formula_full": "Sb2 Te14 S2 Xe2 Cl2 O18 F72",
"formula_reduced": "SbTe7SXeCl(OF4)9",
"formula_anonymous": "ABCDE7F9G36",
"energy": -524.2075819500001,
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"updated_at": "2021-11-28T01:37:31.977000Z",
"spacegroup": 2
},
{
"id": "mp-766410",
"created_at": "2022-09-04T14:40:54.890060Z",
"structure_string": "Li3 Ti3 Cr3 S3 O24\n1.0\n8.571033 0.000000 0.000000\n4.260252 7.525046 0.000000\n4.108808 2.467394 7.709970\nLi Ti Cr S O\n3 3 3 3 24\ndirect\n0.775460 0.167291 0.637984 Li\n0.412036 0.783094 0.625815 Li\n0.163790 0.145965 0.558806 Li\n0.850396 0.849468 0.432672 Ti\n0.643439 0.637996 0.072129 Ti\n0.353893 0.362038 0.931954 Ti\n0.966738 0.249466 0.255166 Cr\n0.255455 0.533697 0.259131 Cr\n0.752714 0.467308 0.741408 Cr\n0.537728 0.963232 0.246518 S\n0.472248 0.032592 0.749279 S\n0.029990 0.746169 0.747110 S\n0.898167 0.688884 0.917852 O\n0.678742 0.515487 0.935955 O\n0.956920 0.030528 0.310552 O\n0.512565 0.891112 0.913288 O\n0.966889 0.272287 0.425278 O\n0.752694 0.416936 0.222771 O\n0.634007 0.782273 0.210224 O\n0.669950 0.991403 0.290085 O\n0.396828 0.644498 0.215840 O\n0.964538 0.315834 0.714288 O\n0.694900 0.687501 0.590886 O\n0.657751 0.026920 0.607920 O\n0.366409 0.962353 0.393594 O\n0.296105 0.331182 0.402265 O\n0.018627 0.687899 0.310267 O\n0.600894 0.364541 0.768779 O\n0.353653 0.994983 0.703493 O\n0.382569 0.220555 0.771006 O\n0.229707 0.623321 0.756329 O\n0.005152 0.714445 0.611478 O\n0.498966 0.116750 0.086545 O\n0.008310 0.941153 0.700079 O\n0.307863 0.494066 0.060722 O\n0.136205 0.297476 0.063339 O\n",
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"formula_full": "Li3 Ti3 Cr3 S3 O24",
"formula_reduced": "LiTiCrSO8",
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},
{
"id": "mp-560794",
"created_at": "2022-09-04T14:45:00.405645Z",
"structure_string": "Ba8 Nb8 Te8 P8 O64\n1.0\n6.852950 0.000000 0.000000\n0.000000 7.695091 0.000000\n0.000000 0.000000 27.856484\nBa Nb Te P O\n8 8 8 8 64\ndirect\n0.969529 0.357730 0.801039 Ba\n0.469529 0.142270 0.198961 Ba\n0.530471 0.642270 0.301039 Ba\n0.469529 0.357730 0.698961 Ba\n0.969529 0.142270 0.301039 Ba\n0.030471 0.857730 0.698961 Ba\n0.530471 0.857730 0.801039 Ba\n0.030471 0.642270 0.198961 Ba\n0.236284 0.584441 0.435341 Nb\n0.736284 0.915559 0.564659 Nb\n0.763716 0.084441 0.064659 Nb\n0.763716 0.415559 0.564659 Nb\n0.263716 0.415559 0.935341 Nb\n0.263716 0.084441 0.435341 Nb\n0.236284 0.915559 0.935341 Nb\n0.736284 0.584441 0.064659 Nb\n0.292772 0.638559 0.572507 Te\n0.792772 0.861441 0.427493 Te\n0.707228 0.361441 0.427493 Te\n0.292772 0.861441 0.072507 Te\n0.792772 0.638559 0.927493 Te\n0.207228 0.138559 0.572507 Te\n0.707228 0.138559 0.927493 Te\n0.207228 0.361441 0.072507 Te\n0.034974 0.822881 0.823124 P\n0.465026 0.322881 0.823124 P\n0.965026 0.322881 0.676876 P\n0.465026 0.177119 0.323124 P\n0.534974 0.822881 0.676876 P\n0.534974 0.677119 0.176876 P\n0.965026 0.177119 0.176876 P\n0.034974 0.677119 0.323124 P\n0.972532 0.049218 0.417235 O\n0.821144 0.850653 0.068438 O\n0.190413 0.886472 0.860721 O\n0.690413 0.886472 0.639279 O\n0.027468 0.950782 0.582765 O\n0.146342 0.713236 0.785534 O\n0.958824 0.667174 0.440435 O\n0.527468 0.549218 0.417235 O\n0.678856 0.149347 0.568438 O\n0.027468 0.549218 0.082765 O\n0.716509 0.406945 0.496537 O\n0.678856 0.350653 0.068438 O\n0.178856 0.350653 0.431562 O\n0.458824 0.667174 0.059565 O\n0.458824 0.832826 0.559565 O\n0.646342 0.713236 0.714466 O\n0.283491 0.593055 0.503463 O\n0.874739 0.706832 0.848054 O\n0.125261 0.293168 0.151946 O\n0.931244 0.523312 0.298598 O\n0.431244 0.523312 0.201402 O\n0.068756 0.476688 0.701402 O\n0.321144 0.850653 0.431562 O\n0.190413 0.613528 0.360721 O\n0.216509 0.093055 0.503463 O\n0.283491 0.906945 0.003463 O\n0.809587 0.386472 0.639279 O\n0.783491 0.906945 0.496537 O\n0.625261 0.206832 0.848054 O\n0.041176 0.167174 0.059565 O\n0.958824 0.832826 0.940435 O\n0.541176 0.167174 0.440435 O\n0.353658 0.286764 0.285534 O\n0.353658 0.213236 0.785534 O\n0.374739 0.706832 0.651946 O\n0.690413 0.613528 0.139279 O\n0.931244 0.976688 0.798598 O\n0.472532 0.049218 0.082765 O\n0.068756 0.023312 0.201402 O\n0.472532 0.450782 0.582765 O\n0.821144 0.649347 0.568438 O\n0.431244 0.976688 0.701402 O\n0.178856 0.149347 0.931562 O\n0.809587 0.113528 0.139279 O\n0.374739 0.793168 0.151946 O\n0.146342 0.786764 0.285534 O\n0.321144 0.649347 0.931562 O\n0.716509 0.093055 0.996537 O\n0.541176 0.332826 0.940435 O\n0.783491 0.593055 0.996537 O\n0.568756 0.023312 0.298598 O\n0.309587 0.113528 0.360721 O\n0.527468 0.950782 0.917235 O\n0.646342 0.786764 0.214466 O\n0.309587 0.386472 0.860721 O\n0.853658 0.213236 0.714466 O\n0.125261 0.206832 0.651946 O\n0.216509 0.406945 0.003463 O\n0.625261 0.293168 0.348054 O\n0.853658 0.286764 0.214466 O\n0.041176 0.332826 0.559565 O\n0.972532 0.450782 0.917235 O\n0.874739 0.793168 0.348054 O\n0.568756 0.476688 0.798598 O\n",
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{
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{
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"created_at": "2022-09-04T14:40:57.269752Z",
"structure_string": "H4 Pb4 C4 S4 N4 O4\n1.0\n4.292246 0.000000 0.000000\n0.000000 8.747486 0.000000\n0.000000 0.000000 11.280141\nH Pb C S N O\n4 4 4 4 4 4\ndirect\n0.750000 0.691635 0.439679 H\n0.750000 0.191635 0.060321 H\n0.250000 0.308365 0.560321 H\n0.250000 0.808365 0.939679 H\n0.750000 0.362743 0.395819 Pb\n0.750000 0.862743 0.104181 Pb\n0.250000 0.637257 0.604181 Pb\n0.250000 0.137257 0.895819 Pb\n0.750000 0.053483 0.624890 C\n0.750000 0.553483 0.875110 C\n0.250000 0.946517 0.375110 C\n0.250000 0.446517 0.124890 C\n0.750000 0.921225 0.727239 S\n0.750000 0.421225 0.772761 S\n0.250000 0.078775 0.272761 S\n0.250000 0.578775 0.227239 S\n0.750000 0.153342 0.553770 N\n0.750000 0.653342 0.946230 N\n0.250000 0.846658 0.446230 N\n0.250000 0.346658 0.053770 N\n0.750000 0.607122 0.496044 O\n0.750000 0.107122 0.003956 O\n0.250000 0.392878 0.503956 O\n0.250000 0.892878 0.996044 O\n",
"nsites": 24,
"nelements": 6,
"elements": [
"H",
"Pb",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pb-S",
"density": 4.427125092702363,
"density_atomic": 0.0566668214287811,
"volume": 423.52825506832454,
"volume_molar": 10.627278199410975,
"formula_full": "H4 Pb4 C4 S4 N4 O4",
"formula_reduced": "HPbCSNO",
"formula_anonymous": "ABCDEF",
"energy": -151.15205450000002,
"energy_per_atom": -6.298002270833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -144.9480545,
"band_gap": 3.4588,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002372,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.423000Z",
"spacegroup": 62
}
]
}